From 21200d8bda8a453e1aa608162f6640c62dd791b2 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Mon, 25 May 2020 12:50:49 -0400 Subject: [PATCH 01/75] Add frequency scale factor for B3LYP-D3BJ/def2-TZVP --- input/quantum_corrections/data.py | 1 + 1 file changed, 1 insertion(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 46fcc7a130..e94d247039 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -438,6 +438,7 @@ "LevelOfTheory(method='b3lyp',basis='6311g(d,p)')": 0.967, # [2] "LevelOfTheory(method='b3lyp',basis='6311+g(3df,2p)')": 0.967, # [2] "LevelOfTheory(method='b3lyp',basis='6311+g(3df,2pd)')": 0.970, # [2] + "LevelOfTheory(method='b3lyp-d3bj',basis='def2-tzvp')": 0.999, # [4] "LevelOfTheory(method='m062x',basis='631g(d,p)')": 0.952, # [2] "LevelOfTheory(method='m062x',basis='631+g(d,p)')": 0.979, # [3] "LevelOfTheory(method='m062x',basis='6311+g(d,p)')": 0.983, # [3] From 62791d148cd91b34514fdf8e5d64ec553741b417 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Wed, 27 May 2020 17:38:23 -0400 Subject: [PATCH 02/75] Add frequency scale factor for wB97M-V/def2-TZVP --- input/quantum_corrections/data.py | 1 + 1 file changed, 1 insertion(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index e94d247039..06a0cb1adb 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -454,6 +454,7 @@ "LevelOfTheory(method='wb97xd',basis='6311++g(d,p)',software='gaussian')": 0.988, # [4] "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": 0.988, # [4] "LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian')": 0.986, # [4] + "LevelOfTheory(method='wb97mv',basis='def2tzvp')": 1.001, # [4] "LevelOfTheory(method='wb97mv',basis='def2tzvpd')": 1.002, # [4] "LevelOfTheory(method='apfd',basis='def2tzvp')": 0.993, # [4] "LevelOfTheory(method='apfd',basis='def2tzvpp')": 0.992, # [4] From a6b7ba91b29fc016fccddabf658f427c154e3623 Mon Sep 17 00:00:00 2001 From: Mark Payne Date: Wed, 27 May 2020 13:54:20 -0400 Subject: [PATCH 03/75] Update wB97M-V/dev2-TZVPD enthalpies Recalculate enthalpies using newly added frequency scaling factor and updated enthalpies of formation of the atoms. --- input/reference_sets/main/(E)-Diazene.yml | 2 +- input/reference_sets/main/(Methylamino)methyl.yml | 2 +- input/reference_sets/main/(Methylthio)cyclopentane.yml | 2 +- input/reference_sets/main/(Methylthio)ethane.yml | 2 +- input/reference_sets/main/(R)-(-)-2-Butanol.yml | 2 +- input/reference_sets/main/(Z)-2-Pentene.yml | 2 +- input/reference_sets/main/1-(Methylthio)butane.yml | 2 +- input/reference_sets/main/1-Butanethiol.yml | 2 +- input/reference_sets/main/1-Butene.yml | 2 +- input/reference_sets/main/1-Butyne.yml | 2 +- input/reference_sets/main/1-Hydroxyethyl.yml | 2 +- input/reference_sets/main/1-Methyl-1H-Pyrrole.yml | 2 +- input/reference_sets/main/1-Methylcyclopentene.yml | 2 +- input/reference_sets/main/1-Methylethenyl.yml | 2 +- input/reference_sets/main/1-Pentanethiol.yml | 2 +- input/reference_sets/main/1-Pentanol.yml | 2 +- input/reference_sets/main/1-Propanethiol.yml | 2 +- input/reference_sets/main/1-Propanol.yml | 2 +- input/reference_sets/main/1-Propenyl.yml | 2 +- input/reference_sets/main/1-Propynyl anion.yml | 2 +- input/reference_sets/main/1-Propynyl.yml | 2 +- input/reference_sets/main/11-Dichloroethane.yml | 2 +- input/reference_sets/main/11-Dichloroethene.yml | 2 +- input/reference_sets/main/11-Difluoroethane.yml | 2 +- input/reference_sets/main/11-Difluoroethene.yml | 2 +- input/reference_sets/main/11-Dimethoxyethane.yml | 2 +- input/reference_sets/main/111-Trichloroethane.yml | 2 +- input/reference_sets/main/12-Butadiene.yml | 2 +- input/reference_sets/main/12-Butanediamine.yml | 2 +- input/reference_sets/main/12-Diaminopropane.yml | 2 +- input/reference_sets/main/12-Dichloroethane.yml | 2 +- input/reference_sets/main/12-Difluoroacetylene.yml | 2 +- input/reference_sets/main/12-Difluoroethane.yml | 2 +- input/reference_sets/main/12-Dimethoxyethane.yml | 2 +- input/reference_sets/main/12-Ethanedithiol.yml | 2 +- input/reference_sets/main/12-Propadienyl anion.yml | 2 +- input/reference_sets/main/13-Benzodithiole-2-thione.yml | 2 +- input/reference_sets/main/13-Butadiene.yml | 2 +- input/reference_sets/main/13-Butadiyne.yml | 2 +- input/reference_sets/main/13-Dithiane-2-thione.yml | 2 +- input/reference_sets/main/13-Propanedithiol.yml | 2 +- input/reference_sets/main/135-Triazine.yml | 2 +- input/reference_sets/main/135-Trioxane.yml | 2 +- input/reference_sets/main/14-Butanedithiol.yml | 2 +- input/reference_sets/main/14-Difluorobenzene.yml | 2 +- input/reference_sets/main/14-Dioxane.yml | 2 +- input/reference_sets/main/15-Hexadiene.yml | 2 +- input/reference_sets/main/1H-124-Triazole.yml | 2 +- input/reference_sets/main/1H-Imidazole.yml | 2 +- input/reference_sets/main/1H-Pyrazole.yml | 2 +- input/reference_sets/main/2-(Methylthio)propane.yml | 2 +- input/reference_sets/main/2-Bromoethanol.yml | 2 +- input/reference_sets/main/2-Butanethiol.yml | 2 +- input/reference_sets/main/2-Butyne.yml | 2 +- input/reference_sets/main/2-Butynedinitrile.yml | 2 +- input/reference_sets/main/2-Chlorobutane.yml | 2 +- input/reference_sets/main/2-Chloroethanol.yml | 2 +- input/reference_sets/main/2-Hydroxyethyl.yml | 2 +- input/reference_sets/main/2-Methoxypropane.yml | 2 +- input/reference_sets/main/2-Methyl-1-butanethiol.yml | 2 +- input/reference_sets/main/2-Methyl-1-propanamine.yml | 2 +- input/reference_sets/main/2-Methyl-1-propanethiol.yml | 2 +- input/reference_sets/main/2-Methyl-1-propanol.yml | 2 +- input/reference_sets/main/2-Methyl-12-propanediamine.yml | 2 +- input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml | 2 +- input/reference_sets/main/2-Methyl-2-butanethiol.yml | 2 +- input/reference_sets/main/2-Methyl-2-propanamine.yml | 2 +- input/reference_sets/main/2-Methyl-2-propanethiol.yml | 2 +- input/reference_sets/main/2-Methyl-2H-tetrazole.yml | 2 +- input/reference_sets/main/2-Methylpropanamide.yml | 2 +- input/reference_sets/main/2-Methylthiophene.yml | 2 +- input/reference_sets/main/2-Propanethiol.yml | 2 +- input/reference_sets/main/2-Propanol.yml | 2 +- input/reference_sets/main/2-Propynyl.yml | 2 +- input/reference_sets/main/2-Propynylidyne.yml | 2 +- input/reference_sets/main/22-Dimethyl-1-propanethiol.yml | 2 +- input/reference_sets/main/23-Butanedione.yml | 2 +- input/reference_sets/main/23-Dihydrothiophene.yml | 2 +- input/reference_sets/main/23-Dimethylbutane.yml | 2 +- input/reference_sets/main/25-Dihydrothiophene.yml | 2 +- input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml | 2 +- input/reference_sets/main/3-Methyl-1-butanethiol.yml | 2 +- input/reference_sets/main/3-Methyl-2-butanethiol.yml | 2 +- input/reference_sets/main/3-Methyl-2-butanone.yml | 2 +- input/reference_sets/main/3-Methylenepentane.yml | 2 +- input/reference_sets/main/3-Methylisoxazole.yml | 2 +- input/reference_sets/main/3-Methylthiophene.yml | 2 +- input/reference_sets/main/34-Dihydro-2H-pyran.yml | 2 +- input/reference_sets/main/4-Methylene-2-oxetanone.yml | 2 +- input/reference_sets/main/4-Methylthiazole.yml | 2 +- input/reference_sets/main/4-Thiazolecarbonitrile.yml | 2 +- input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml | 2 +- input/reference_sets/main/5-Methylisoxazole.yml | 2 +- input/reference_sets/main/Acetaldehyde.yml | 2 +- input/reference_sets/main/Acetaldoxime.yml | 2 +- input/reference_sets/main/Acetic acid.yml | 2 +- input/reference_sets/main/Acetone.yml | 2 +- input/reference_sets/main/Acetonyl.yml | 2 +- input/reference_sets/main/Acetyl chloride.yml | 2 +- input/reference_sets/main/Acetyl.yml | 2 +- input/reference_sets/main/Acetylene.yml | 2 +- input/reference_sets/main/Adamantane.yml | 2 +- input/reference_sets/main/Allene.yml | 2 +- input/reference_sets/main/Allyl.yml | 2 +- input/reference_sets/main/Amidogen.yml | 2 +- input/reference_sets/main/Aminomethyl.yml | 2 +- input/reference_sets/main/Aminomethylium.yml | 2 +- input/reference_sets/main/Ammonia.yml | 2 +- input/reference_sets/main/Ammonium.yml | 2 +- input/reference_sets/main/Aniline.yml | 2 +- input/reference_sets/main/Anisole.yml | 2 +- input/reference_sets/main/Azanide.yml | 2 +- input/reference_sets/main/Benzaldehyde.yml | 2 +- input/reference_sets/main/Benzene.yml | 2 +- input/reference_sets/main/Benzenethiol.yml | 2 +- input/reference_sets/main/Benzyl.yml | 2 +- input/reference_sets/main/Benzylide.yml | 2 +- input/reference_sets/main/Bicyclo1.1.0butane.yml | 2 +- input/reference_sets/main/Bromine monochloride.yml | 2 +- input/reference_sets/main/Bromine monofluoride.yml | 2 +- input/reference_sets/main/Bromine monoxide.yml | 2 +- input/reference_sets/main/Bromodifluoromethane.yml | 2 +- input/reference_sets/main/Bromotrichloromethane.yml | 2 +- input/reference_sets/main/Bromotrifluoromethane.yml | 2 +- input/reference_sets/main/Butanamide.yml | 2 +- input/reference_sets/main/Carbon dioxide.yml | 2 +- input/reference_sets/main/Carbon disulfide.yml | 2 +- input/reference_sets/main/Carbon monoxide.yml | 2 +- input/reference_sets/main/Carbonic acid.yml | 2 +- input/reference_sets/main/Carbonoxidesulfide.yml | 2 +- input/reference_sets/main/Chlorine fluoride.yml | 2 +- input/reference_sets/main/Chlorine monoxide.yml | 2 +- input/reference_sets/main/Chloro hypochlorite.yml | 2 +- input/reference_sets/main/Chloroacetylene.yml | 2 +- input/reference_sets/main/Chlorobenzene.yml | 2 +- input/reference_sets/main/Chlorodioxidanyl.yml | 2 +- input/reference_sets/main/Chloroethane.yml | 2 +- input/reference_sets/main/Chloroform.yml | 2 +- input/reference_sets/main/Chloroformyl.yml | 2 +- input/reference_sets/main/Chloromethane.yml | 2 +- input/reference_sets/main/Chloromethyl.yml | 2 +- input/reference_sets/main/Chloromethylene.yml | 2 +- input/reference_sets/main/Chlorooxy hypochlorite.yml | 2 +- input/reference_sets/main/Chlorotrifluoromethane.yml | 2 +- input/reference_sets/main/Cyanato.yml | 2 +- input/reference_sets/main/Cyanic acid.yml | 2 +- input/reference_sets/main/Cyanic fluoride.yml | 2 +- input/reference_sets/main/Cyanide.yml | 2 +- input/reference_sets/main/Cyanogen chloride.yml | 2 +- input/reference_sets/main/Cyanogen.yml | 2 +- input/reference_sets/main/Cyclobutane.yml | 2 +- input/reference_sets/main/Cyclobutene.yml | 2 +- input/reference_sets/main/Cyclobutylamine.yml | 2 +- input/reference_sets/main/Cyclohexane.yml | 2 +- input/reference_sets/main/Cyclohexanone.yml | 2 +- input/reference_sets/main/Cyclopentadiene.yml | 2 +- input/reference_sets/main/Cyclopentanamine.yml | 2 +- input/reference_sets/main/Cyclopentane.yml | 2 +- input/reference_sets/main/Cyclopentanethiol.yml | 2 +- input/reference_sets/main/Cyclopentene.yml | 2 +- input/reference_sets/main/Cycloprop-1-enyl.yml | 2 +- input/reference_sets/main/Cycloprop-2-enyl.yml | 2 +- input/reference_sets/main/Cyclopropane.yml | 2 +- input/reference_sets/main/Cyclopropanecarbonitrile.yml | 2 +- input/reference_sets/main/Cyclopropene.yml | 2 +- input/reference_sets/main/Cyclopropenylidene.yml | 2 +- input/reference_sets/main/Diazenyl.yml | 2 +- input/reference_sets/main/Diazynium.yml | 2 +- input/reference_sets/main/Dibromine.yml | 2 +- input/reference_sets/main/Dibromophosgene.yml | 2 +- input/reference_sets/main/Dichlorine.yml | 2 +- input/reference_sets/main/Dichloroacetylene.yml | 2 +- input/reference_sets/main/Dichloromethane.yml | 2 +- input/reference_sets/main/Dichloromethyl.yml | 2 +- input/reference_sets/main/Dichloromethylene.yml | 2 +- input/reference_sets/main/Diethyl sulfoxide.yml | 2 +- input/reference_sets/main/Diethylhydroxylamine.yml | 2 +- input/reference_sets/main/Difluorine.yml | 2 +- input/reference_sets/main/Difluorodichloromethane.yml | 2 +- input/reference_sets/main/Difluorodioxidane.yml | 2 +- input/reference_sets/main/Difluoromethylene.yml | 2 +- input/reference_sets/main/Difluorophosgene.yml | 2 +- input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml | 2 +- input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml | 2 +- input/reference_sets/main/Dihydrogen.yml | 2 +- input/reference_sets/main/Dimethoxymethane.yml | 2 +- input/reference_sets/main/Dimethyl disulfide.yml | 2 +- input/reference_sets/main/Dimethyl ester sulfurous acid.yml | 2 +- input/reference_sets/main/Dimethyl ether.yml | 2 +- input/reference_sets/main/Dimethyl sulfate.yml | 2 +- input/reference_sets/main/Dimethyl sulfide.yml | 2 +- input/reference_sets/main/Dimethyl sulfoxide.yml | 2 +- input/reference_sets/main/Dimethylamine.yml | 2 +- input/reference_sets/main/Dinitrogen dioxide.yml | 2 +- input/reference_sets/main/Dinitrogen pentoxide.yml | 2 +- input/reference_sets/main/Dinitrogen tetraoxide.yml | 2 +- input/reference_sets/main/Dinitrogen trioxide.yml | 2 +- input/reference_sets/main/Dinitrogen.yml | 2 +- input/reference_sets/main/Dioxidanide.yml | 2 +- input/reference_sets/main/Dioxidanyl.yml | 2 +- input/reference_sets/main/Dioxirane.yml | 2 +- input/reference_sets/main/Dioxygen.yml | 2 +- input/reference_sets/main/Dioxymethyl.yml | 2 +- input/reference_sets/main/Disulfur monoxide.yml | 2 +- input/reference_sets/main/Disulfur.yml | 2 +- input/reference_sets/main/Ethane.yml | 2 +- input/reference_sets/main/Ethanedithioamide.yml | 2 +- input/reference_sets/main/Ethanethiol.yml | 2 +- input/reference_sets/main/Ethanol.yml | 2 +- input/reference_sets/main/Ethenol.yml | 2 +- input/reference_sets/main/Ethoxide.yml | 2 +- input/reference_sets/main/Ethoxy.yml | 2 +- input/reference_sets/main/Ethoxyacetonitrile.yml | 2 +- input/reference_sets/main/Ethoxyethene.yml | 2 +- input/reference_sets/main/Ethyl acetate.yml | 2 +- input/reference_sets/main/Ethyl bromide.yml | 2 +- input/reference_sets/main/Ethyl methyl sulfite.yml | 2 +- input/reference_sets/main/Ethyl propyl sulfide.yml | 2 +- input/reference_sets/main/Ethyl.yml | 2 +- input/reference_sets/main/Ethylbenzene.yml | 2 +- input/reference_sets/main/Ethylcyclobutane.yml | 2 +- input/reference_sets/main/Ethylene glycol.yml | 2 +- input/reference_sets/main/Ethylene.yml | 2 +- input/reference_sets/main/Ethylenediamine.yml | 2 +- input/reference_sets/main/Ethylidene.yml | 2 +- input/reference_sets/main/Ethylidyne.yml | 2 +- input/reference_sets/main/Ethynol anion.yml | 2 +- input/reference_sets/main/Fluoroacetylene.yml | 2 +- input/reference_sets/main/Fluorobenzene.yml | 2 +- input/reference_sets/main/Fluorodioxidanyl.yml | 2 +- input/reference_sets/main/Fluoroethane.yml | 2 +- input/reference_sets/main/Fluoroform.yml | 2 +- input/reference_sets/main/Fluoroformyl.yml | 2 +- input/reference_sets/main/Fluoromethylene.yml | 2 +- input/reference_sets/main/Fluoromethylidyne.yml | 2 +- input/reference_sets/main/Fluorooxidanyl.yml | 2 +- input/reference_sets/main/Formaldehyde cation.yml | 2 +- input/reference_sets/main/Formaldehyde.yml | 2 +- input/reference_sets/main/Formate.yml | 2 +- input/reference_sets/main/Formic acid.yml | 2 +- input/reference_sets/main/Formyl anion.yml | 2 +- input/reference_sets/main/Formyl chloride.yml | 2 +- input/reference_sets/main/Formyl fluoride.yml | 2 +- input/reference_sets/main/Formyl.yml | 2 +- input/reference_sets/main/Formyloxidanyl.yml | 2 +- input/reference_sets/main/Fulminic acid.yml | 2 +- input/reference_sets/main/Fulvene.yml | 2 +- input/reference_sets/main/Furan.yml | 2 +- input/reference_sets/main/Glyoxal.yml | 2 +- input/reference_sets/main/Hydrazine.yml | 2 +- input/reference_sets/main/Hydrazinecarbothioamide.yml | 2 +- input/reference_sets/main/Hydrazino.yml | 2 +- input/reference_sets/main/Hydrazoic acid.yml | 2 +- input/reference_sets/main/Hydrogen bromide.yml | 2 +- input/reference_sets/main/Hydrogen chloride.yml | 2 +- input/reference_sets/main/Hydrogen cyanide.yml | 2 +- input/reference_sets/main/Hydrogen fluoride.yml | 2 +- input/reference_sets/main/Hydrogen isocyanide.yml | 2 +- input/reference_sets/main/Hydrogen peroxide.yml | 2 +- input/reference_sets/main/Hydrogen sulfide.yml | 2 +- input/reference_sets/main/Hydroxide.yml | 2 +- input/reference_sets/main/Hydroxyformyl.yml | 2 +- input/reference_sets/main/Hydroxyl.yml | 2 +- input/reference_sets/main/Hydroxylamine.yml | 2 +- input/reference_sets/main/Hydroxymethyl.yml | 2 +- input/reference_sets/main/Hydroxymethylene.yml | 2 +- input/reference_sets/main/Hydroxymethylium.yml | 2 +- input/reference_sets/main/Hydroxyoxomethylium.yml | 2 +- input/reference_sets/main/Hypobromite.yml | 2 +- input/reference_sets/main/Hypobromous acid.yml | 2 +- input/reference_sets/main/Hypochlorous acid.yml | 2 +- input/reference_sets/main/Hypoflorous acid.yml | 2 +- input/reference_sets/main/Hypofluorite.yml | 2 +- input/reference_sets/main/Imidogen.yml | 2 +- input/reference_sets/main/Iminomethyl.yml | 2 +- input/reference_sets/main/Isobutene.yml | 2 +- input/reference_sets/main/Isocyanic acid.yml | 2 +- input/reference_sets/main/Isofulminic acid.yml | 2 +- input/reference_sets/main/Isoprene.yml | 2 +- input/reference_sets/main/Ketene.yml | 2 +- input/reference_sets/main/Malononitrile.yml | 2 +- input/reference_sets/main/Metadifluorobenzene.yml | 2 +- input/reference_sets/main/Methane.yml | 2 +- input/reference_sets/main/Methanethiol.yml | 2 +- input/reference_sets/main/Methanide.yml | 2 +- input/reference_sets/main/Methanimine.yml | 2 +- input/reference_sets/main/Methanol.yml | 2 +- input/reference_sets/main/Methoxide.yml | 2 +- input/reference_sets/main/Methoxy.yml | 2 +- input/reference_sets/main/Methoxyacetonitrile.yml | 2 +- input/reference_sets/main/Methyl bromide.yml | 2 +- input/reference_sets/main/Methyl fluoride.yml | 2 +- input/reference_sets/main/Methyl formate.yml | 2 +- input/reference_sets/main/Methyl hydroperoxide.yml | 2 +- input/reference_sets/main/Methyl nitrate.yml | 2 +- input/reference_sets/main/Methyl nitrite.yml | 2 +- input/reference_sets/main/Methyl propyl ether.yml | 2 +- input/reference_sets/main/Methyl.yml | 2 +- input/reference_sets/main/Methylamidogen anion.yml | 2 +- input/reference_sets/main/Methylamidogen.yml | 2 +- input/reference_sets/main/Methylamine.yml | 2 +- input/reference_sets/main/Methylcyclopentane.yml | 2 +- input/reference_sets/main/Methylene fluoride.yml | 2 +- input/reference_sets/main/Methylene.yml | 2 +- input/reference_sets/main/Methyleneamidogen anion.yml | 2 +- input/reference_sets/main/Methyleneamidogen.yml | 2 +- input/reference_sets/main/Methylidyne.yml | 2 +- input/reference_sets/main/Methylium.yml | 2 +- input/reference_sets/main/Methylperoxy anion.yml | 2 +- input/reference_sets/main/Methylperoxy.yml | 2 +- input/reference_sets/main/Methylthiirane.yml | 2 +- input/reference_sets/main/Nitrate.yml | 2 +- input/reference_sets/main/Nitric acid.yml | 2 +- input/reference_sets/main/Nitric oxide.yml | 2 +- input/reference_sets/main/Nitrilomethyl.yml | 2 +- input/reference_sets/main/Nitrite.yml | 2 +- input/reference_sets/main/Nitrobenzene.yml | 2 +- input/reference_sets/main/Nitrogen dioxide.yml | 2 +- input/reference_sets/main/Nitromethane.yml | 2 +- input/reference_sets/main/Nitronium.yml | 2 +- input/reference_sets/main/Nitrooxidanyl.yml | 2 +- input/reference_sets/main/Nitrosyl chloride.yml | 2 +- input/reference_sets/main/Nitrosyl hydride.yml | 2 +- input/reference_sets/main/Nitrous acid.yml | 2 +- input/reference_sets/main/Nitrous oxide.yml | 2 +- input/reference_sets/main/Nitroxyl.yml | 2 +- input/reference_sets/main/Nitryl chloride.yml | 2 +- input/reference_sets/main/Octasulfur.yml | 2 +- input/reference_sets/main/Orthodifluorobenzene.yml | 2 +- input/reference_sets/main/Oxetane.yml | 2 +- input/reference_sets/main/Oxirane.yml | 2 +- input/reference_sets/main/Oxoethenyl.yml | 2 +- input/reference_sets/main/Oxomethylium.yml | 2 +- input/reference_sets/main/Oxonium.yml | 2 +- input/reference_sets/main/Oxygen difluoride.yml | 2 +- input/reference_sets/main/Ozone.yml | 2 +- input/reference_sets/main/Peroxyhypochlorous acid.yml | 2 +- input/reference_sets/main/Peroxynitrous acid.yml | 2 +- input/reference_sets/main/Phenide.yml | 2 +- input/reference_sets/main/Phenol.yml | 2 +- input/reference_sets/main/Phenolate.yml | 2 +- input/reference_sets/main/Phenoxy.yml | 2 +- input/reference_sets/main/Phenyl.yml | 2 +- input/reference_sets/main/Phenylethene.yml | 2 +- input/reference_sets/main/Phenylium.yml | 2 +- input/reference_sets/main/Phosgene.yml | 2 +- input/reference_sets/main/Piperidine.yml | 2 +- input/reference_sets/main/Propadienylidene.yml | 2 +- input/reference_sets/main/Propanamide.yml | 2 +- input/reference_sets/main/Propane.yml | 2 +- input/reference_sets/main/Propene.yml | 2 +- input/reference_sets/main/Propionaldehyde.yml | 2 +- input/reference_sets/main/Propyl.yml | 2 +- input/reference_sets/main/Propylene oxide.yml | 2 +- input/reference_sets/main/Propyne.yml | 2 +- input/reference_sets/main/Propynylidene.yml | 2 +- input/reference_sets/main/Pyridine.yml | 2 +- input/reference_sets/main/Pyrrolidine.yml | 2 +- input/reference_sets/main/S-Ethyl thioacetate.yml | 2 +- input/reference_sets/main/S-Isopropyl thioacetate.yml | 2 +- input/reference_sets/main/Succinic acid.yml | 2 +- input/reference_sets/main/Succinonitrile.yml | 2 +- input/reference_sets/main/Sulfanyl.yml | 2 +- input/reference_sets/main/Sulfur Hexafluoride.yml | 2 +- input/reference_sets/main/Sulfur dioxide.yml | 2 +- input/reference_sets/main/Sulfur monoxide.yml | 2 +- input/reference_sets/main/Sulfur trioxide.yml | 2 +- input/reference_sets/main/Sulfuric acid.yml | 2 +- input/reference_sets/main/Sulfuryl chloride.yml | 2 +- input/reference_sets/main/Tetrachloromethane.yml | 2 +- input/reference_sets/main/Tetrafluoroethylene.yml | 2 +- input/reference_sets/main/Tetrafluoromethane.yml | 2 +- input/reference_sets/main/Tetrahydro-2-methylthiophene.yml | 2 +- input/reference_sets/main/Tetrahydro-2H-pyran.yml | 2 +- input/reference_sets/main/Tetrahydro-2H-thiopyran.yml | 2 +- input/reference_sets/main/Tetrahydro-3-methylthiophene.yml | 2 +- input/reference_sets/main/Tetrahydrofuran.yml | 2 +- input/reference_sets/main/Tetrahydrothiophene.yml | 2 +- input/reference_sets/main/Tetramethylthiourea.yml | 2 +- input/reference_sets/main/Thietane.yml | 2 +- input/reference_sets/main/Thiirane.yml | 2 +- input/reference_sets/main/Thioacetamide.yml | 2 +- input/reference_sets/main/Thiophene.yml | 2 +- input/reference_sets/main/Thiourea.yml | 2 +- input/reference_sets/main/Toluene.yml | 2 +- input/reference_sets/main/Trichloromethyl.yml | 2 +- input/reference_sets/main/Trifluoromethyl.yml | 2 +- input/reference_sets/main/Trimethylamine.yml | 2 +- input/reference_sets/main/Trimethylthiirane.yml | 2 +- input/reference_sets/main/Trioxidane.yml | 2 +- input/reference_sets/main/Trioxidanyl.yml | 2 +- input/reference_sets/main/Vinoxide.yml | 2 +- input/reference_sets/main/Vinoxy.yml | 2 +- input/reference_sets/main/Vinyl anion.yml | 2 +- input/reference_sets/main/Vinyl bromide.yml | 2 +- input/reference_sets/main/Vinyl chloride.yml | 2 +- input/reference_sets/main/Vinyl ether.yml | 2 +- input/reference_sets/main/Vinyl fluoride.yml | 2 +- input/reference_sets/main/Vinyl.yml | 2 +- input/reference_sets/main/Vinylidene.yml | 2 +- input/reference_sets/main/Water.yml | 2 +- input/reference_sets/main/cis-12-Dichloroethene.yml | 2 +- input/reference_sets/main/cyclohexene.yml | 2 +- input/reference_sets/main/gammaButyrolactone.yml | 2 +- input/reference_sets/main/iso-Butane.yml | 2 +- input/reference_sets/main/iso-Butyl.yml | 2 +- input/reference_sets/main/iso-Pentane.yml | 2 +- input/reference_sets/main/iso-Propyl.yml | 2 +- input/reference_sets/main/meta-Xylene.yml | 2 +- input/reference_sets/main/n-Butane.yml | 2 +- input/reference_sets/main/n-Butyl.yml | 2 +- input/reference_sets/main/n-Heptane.yml | 2 +- input/reference_sets/main/n-Hexane.yml | 2 +- input/reference_sets/main/n-Octane.yml | 2 +- input/reference_sets/main/n-Pentane.yml | 2 +- input/reference_sets/main/n-Propyl benzene.yml | 2 +- input/reference_sets/main/neo-Pentane.yml | 2 +- input/reference_sets/main/o-Benzyne.yml | 2 +- input/reference_sets/main/sec-Butyl.yml | 2 +- input/reference_sets/main/t-Butyl.yml | 2 +- input/reference_sets/main/trans-2-Butene.yml | 2 +- 421 files changed, 421 insertions(+), 421 deletions(-) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 49f725b38c..57737d55d8 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.86511081185379 + value: 46.308597725583446 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index 2b8902d62f..c33c5201c8 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.53103021436058 + value: 34.2933109711443 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index caba7f147c..9c0f0bccba 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -26,7 +26,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.093084900876473 + value: -15.208548253922292 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index c22537aa78..d976d42d14 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.350719228460022 + value: -15.083215672060078 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index dd92b5bace..45d1545bf3 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -69.79013618414393 + value: -69.1169046561257 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 557bb3d06c..106ebdd3e2 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.8992898864015615 + value: -4.688345351406384 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index a082ad0777..e8c8f2f6f2 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.91150135861777 + value: -25.15678547423594 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index 1fe71917e7..ff50e8cb86 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.52459346257212 + value: -22.014709089336634 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 976726d8ca..85084e680b 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.42028186083851365 + value: 1.3880230685514785 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index a7623f4802..a5f04da862 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.69068159923125 + value: 42.54062823377081 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index f6724cb370..f7ee0e4ca6 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.919158390780552 + value: -13.293703909845417 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 2b5531d2a6..79ad25f710 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.87881789967341 + value: 24.58407847803923 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index e70676da97..3bcdf0c31e 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.6639616227047718 + value: 0.6761376539312971 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 4692c9ee22..fc651f3e55 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.27670381655186 + value: 61.43866784897283 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index caada95ddd..32161d0c88 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.75522352823887 + value: -27.00182979581877 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 7bf44b4373..747c634882 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -70.7584187560545 + value: -69.84086375981352 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index e092efe7a7..9f68de27ac 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.35804619613472 + value: -17.09172368998058 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index a57164be3b..f84c4d4bd3 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.417459348791844 + value: -59.987006167151 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index 87fe485afd..514858af31 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 64.31423080914136 + value: 65.4764216658353 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index 25021bf891..8d0cabd32a 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.36298973239797 + value: 65.40891798438281 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index f647bd0562..61d1bfbca4 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 126.50835641039272 + value: 128.55237387368643 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index e3d994977e..831e4f0cfe 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.30866606854011 + value: -32.32001870242852 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 91b1ecf8f4..0107efbd90 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.21917134779950592 + value: 1.6518522550128694 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 5f3dd43613..a8c6aef120 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -120.92938634349356 + value: -123.09983611669868 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index e02f8b8fb6..c838853728 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -85.2521091805181 + value: -86.54019880273017 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index d7fc7aa11b..f89a472abd 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -92.91048861277474 + value: -91.64894827976093 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 1d301c1e38..1966e7b3fa 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.134332966833774 + value: -34.45149267848506 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index 092dfcbad8..cfd979094c 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.960964012651814 + value: 39.809940240612875 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index 86d846c1f8..fd3aa0d7c9 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.049507033389965 + value: -19.51292514050743 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index a6d8b5826d..d9a324569a 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.630023115617977 + value: -15.336813221468805 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index 1f3599b4ad..90467bbbb1 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.31415520534253 + value: -32.324515201949474 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 64656a34e7..cf99a9076a 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.6806578029721843 + value: -1.0865540878467894 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index fff772279f..a9cb7fd9c6 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.91604009273034 + value: -110.08583885886328 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index 05e8d9ff69..d76a5b9a56 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.11342466945993 + value: -81.85123641502108 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index 6e4920d50e..a11ae7efda 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.7936061286810405 + value: -4.345146888048395 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index 01f1f42c60..f58cb134c4 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.43106429538926 + value: 65.47405586799718 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 945d9ea5cd..411d247b2f 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.14389036556784 + value: 64.54553515370445 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index 6e8ad156ad..da1790e7ea 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.64987595657859 + value: 29.50017538664626 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index ce4ba84c19..170775cc8d 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 111.68933243026652 + value: 115.30358054308171 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index 21d1c6acb6..b36e2e0e0d 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.824494457171507 + value: 29.7172134944449 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index e5013879c7..0e28d78744 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.25502252102457 + value: -9.562912335782151 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index ad2db1b98b..e73f74d674 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.36832919951322 + value: 50.920660797649965 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index 4a05c519b8..ffecf42532 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -113.38222785637957 + value: -110.88647805257642 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index 2f1044b3ca..3cf38cf1e6 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.079807622799567 + value: -14.143978561866922 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index a1916e6268..361aca653f 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -76.95742295850175 + value: -74.61895112566124 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 2b7c9b2bce..808513e3ea 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -77.13435805832613 + value: -74.98448569345122 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index 31deaf0d1e..fd66099aa0 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.383461043297874 + value: 22.72072797054377 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index 4de3cb3e5e..c51a6c26f6 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.16870413897972 + value: 42.59462514342111 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index cc3347ea12..d90c437029 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.639671434174844 + value: 29.583913673003 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 72ba87091a..5aae014c3a 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.58344278855898 + value: 40.527808208148734 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index 6477bbc690..8e7c3bcd87 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.363239274580827 + value: -21.852506550595827 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index 37f4755aab..ce3b0065e2 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.75605703275877 + value: -51.371989963938915 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index ceb44df1a5..0af662a012 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.358848686198595 + value: -23.84952818512354 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 9b23db709b..b83b428b2a 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.57381224558867 + value: 37.42326952685989 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 316fdac4d7..a2e9f27668 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 127.02534039538432 + value: 133.85756516858103 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 8078bd97de..66dbcf93e4 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.94291656104472 + value: -40.16270315985585 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 6ec4097e19..bf7ea0f342 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -63.620010627921424 + value: -62.73691420667589 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index eeec0f4e7b..258de1393b 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.066156707857961 + value: -5.44159630852728 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index f872834aaf..b699367a63 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.28051345460328 + value: -59.60781355737692 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index a15faea710..74c0987282 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.05207972230327 + value: -28.298529707684008 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 1637196de8..92c4e40c55 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.179524901708742 + value: -24.369216541225843 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index bd5f33d9d7..79c1642410 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.126405917342975 + value: -23.6168920041786 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index 1af7d7011d..bdbfebe4de 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -67.3236675858926 + value: -66.65027185083109 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 8af7bc4085..52483f5204 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.753769756807674 + value: -23.217910892692018 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index bea30bc330..dbed1bcedd 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.80238324458977 + value: -29.04891567034622 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index 3b38cc8f1b..16080d7490 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.5375229826469 + value: -30.785021908852517 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index b6175e32da..2db1cd9722 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.202012343021888 + value: -29.39268918851621 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index a8ce7b6640..1237acf683 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.89006837838423 + value: -26.380962013501865 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index 5159b7b409..4d71d41057 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.63017315013784 + value: 67.77945016779962 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index a5e36f6f5b..a67d49c9cc 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -70.72312987055427 + value: -68.4416259426025 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index ec58ba1af3..0f5e32d309 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.710158563351673 + value: 22.116834641996753 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index a78cf445f2..53757e3610 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.079288589844488 + value: -18.813367173653226 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index 73dff3d173..3d7f8e01d1 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -64.62670192190275 + value: -64.19703446394897 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index 3ede744b89..aaf013436e 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.86752171537404 + value: 85.91141521195382 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propynylidyne.yml b/input/reference_sets/main/2-Propynylidyne.yml index 1567e3a8b8..c117037b4a 100644 --- a/input/reference_sets/main/2-Propynylidyne.yml +++ b/input/reference_sets/main/2-Propynylidyne.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 171.46007481225226 + value: 174.38505896870657 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index 46b8b7499f..c8a48694ad 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.83295049502483 + value: -31.080711887574598 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index d0855d4242..1f67a60b6a 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -80.0316445465358 + value: -77.00557914647187 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 9cae949664..5d02add0b6 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.440255299645536 + value: 20.72100711325948 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index ca1c1e69e8..b6e276fcac 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -27,7 +27,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.83533342688884 + value: -41.26423318085775 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index 6581cc6166..f3aa41dc0e 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.69841227201343 + value: 20.978902667558014 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index beed203361..9f7eb2cd2c 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.937638903349498 + value: -19.71246953069713 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index 5b563c7bff..411004cc84 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.102160732192417 + value: -28.34878500407239 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index 13af7375c9..9a55511582 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.449033803515086 + value: -29.696259439159867 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index 168d5f9017..c192193ad1 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -63.42669078609156 + value: -61.62809098149995 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index f807874d96..31d156cafc 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.128807008175757 + value: -11.674172203923394 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 8b05a1b771..0ead40d7a7 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.425038320478601 + value: 9.47439202095602 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index eb267e4c22..df4e5d7575 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.6102005539348 + value: 22.01678810019985 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index b98d2a0204..67b8c600b5 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.40615613970959 + value: -26.718830306241 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index 78cd3c6942..35dc1ac9de 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.81106021870497 + value: -44.899102757414454 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index d0e0e7d43e..1e70c4a08f 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.511775609159244 + value: 27.399831862670634 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 9968efc5d4..78f8ba5bd8 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 65.51754906592333 + value: 72.89693562571279 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index 2935cf9488..a87929f622 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.72061210108779 + value: -30.55364419874015 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index d724720295..563f1080c5 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.434280561953732 + value: 8.483547983777584 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index 1746cad0d3..a320daff48 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.95393439636602 + value: -38.88589535284436 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index 768c3bdd44..b92c41b8b4 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.931981459190667 + value: -5.138265125075756 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index d5701c9fe2..ca06725401 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -103.6279617737807 + value: -101.96932391166693 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index e8acfd4774..9e2d582c2d 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -52.53213452536403 + value: -51.22089585901134 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 2d1979d4af..82ac0d00ff 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.805325105523812 + value: -7.054438632355896 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index fe69a099d6..2ef96fb9d8 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.17870625967523 + value: -57.41437834869189 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 9ce58d78a7..32e03f83a7 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.47842677342932 + value: -1.9697034562354367 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 9a229a2974..f3577f9e27 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.37374507612324 + value: 57.73600104789276 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index 67e0f5d55e..d8d9c22fff 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.30790593794801 + value: -31.101860259843207 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index ca08efdba6..4d1084ae91 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.430210394524806 + value: 46.035287193384335 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index 75b18ced11..63ade14779 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.126695089627106 + value: 41.28937117879567 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index f55803401c..43c01128dd 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.35608494965996 + value: 43.62840495684717 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index 00794d3194..cc18ab60bf 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.27690308377766 + value: 33.795599566032955 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index e459ec73a3..9c3302a9f6 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 176.75846850070795 + value: 177.28206112378788 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 5810b1ebf4..7799b22d99 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.211558904863605 + value: -11.376407790342817 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 6e6d2dd90e..fb5f8c2366 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 149.80461644318876 + value: 149.20252924145038 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index 458d1e5e82..32a3f04720 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.654103341660182 + value: 21.487607483503382 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 60ff2343cc..dc8b764913 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.276504037250003 + value: -14.336107433309756 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index 27881adc63..5adcca0747 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.412428022930456 + value: 31.684247881983783 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index c621ec2ad2..c3d19fab94 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.041479730850392 + value: -5.21845028567791 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index 73aebb07b9..2902f00875 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.211436735295685 + value: 22.32012981617669 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index a345b41787..51ee37f9d9 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.35376069809347 + value: 28.886520624006412 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 1ab4c03247..40b3212546 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.25315780093867 + value: 53.043597825189295 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 2a55dc6fa2..f20610da6d 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.097288066710007 + value: 33.88476175153384 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index 40eb61a5b4..8d9c06c44b 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.263305519629625 + value: 53.11485838037506 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index 00e08e6174..32471e69a1 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.2945308882386026 + value: 3.2983821782917118 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index ef8fbd4ec8..d1ab319c65 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.043502102887357 + value: -15.62025452909888 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index 88f797192d..51bacfa123 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.56771689255115 + value: 30.90478717510476 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index 14014f44e0..09df4c3b0d 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -102.64123529125068 + value: -104.85867994332953 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index 463f3bac03..5419eda530 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.369977814972195 + value: -9.735087440062363 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index 18dc77103b..d71cd2a06e 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -157.59796583087243 + value: -160.70075318265393 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index 53a808d869..efc0d847ab 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -70.75426879129554 + value: -68.47282909818504 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index 764a8b6d33..0a9eb312cf 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -94.45528336682914 + value: -92.15534822107509 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 95d5920d9d..b6aa0b880c 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.377802059125354 + value: 29.354836842618095 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index e5f2f1d755..4bc080aec7 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.907580120060963 + value: -25.19848536451641 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 1257442521..30f23267f6 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -146.97395978261451 + value: -144.96813492528636 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index de089cfaf3..e3951b7652 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.86341385344572 + value: -32.72431338414871 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index dac204680d..5e14cea5e1 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.825639957874182 + value: -14.90368398921722 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 0dc6c26ffd..bb6db43932 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.287674213664893 + value: 24.12348349799664 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 433cbc7c98..0d1434cea8 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.81361021625511 + value: 18.902307401579996 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index 30d13fa5a8..e0402fd2b9 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.69046266229706 + value: 56.747996452676865 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index 5647502b14..f6ef6a7543 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.806480541276828 + value: 14.609918671874965 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index cc1b0859dc..b0fc1851c0 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.49117066704931 + value: 26.91309354078162 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 7a061c6dda..5e4a4b93b6 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.252577602211424 + value: -26.95888677856641 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index e545c1f329..dd4f853370 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.785514609471672 + value: -24.345216296655128 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index 553e1c75a0..09e1682898 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.933475844307901 + value: -3.9720110865946983 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index 53b2f36bcc..fc14eed62e 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.002341107008068 + value: -19.952620259320717 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index 9851a2ddfd..4e8997cfee 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.765146465442943 + value: 27.25261368254975 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index aed7a35adf..8a3fbbf757 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 75.40621845703328 + value: 76.33498645552045 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index 7ecfcdc4a2..43ccbe1adb 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.289970190208983 + value: 31.96560663442036 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index 6ed0004213..a1d85225cb 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -172.04951757312944 + value: -174.65317120826515 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index 17a55a62db..4ec7deba1a 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.56528622689514 + value: 29.44038057188895 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 1055da1a05..fba7c61414 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.434796129383619 + value: -2.001139989100998 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index dde892f44e..d3e0a93305 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.4460885320233858 + value: 1.4061914732089191 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index a08f514495..a74e04aa7a 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.03183927141948 + value: 17.31781422401497 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index aeec9c4c7c..ffb696d1a7 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.73751064375492 + value: 33.277618923003345 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index b79fd1cbbc..55574a79cd 100644 --- a/input/reference_sets/main/Cyanogen.yml +++ b/input/reference_sets/main/Cyanogen.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 72.04229737180418 + value: 76.62088860267166 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 8e3ef42fb1..cf49a6c3f8 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.202497866353089 + value: 6.172473162890281 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 068298d5e6..0b5558e4d1 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.68181888929486 + value: 39.53354003285698 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index f5a325f935..9945a9f24b 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.830835053766855 + value: 8.526148741728612 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 955700ac2d..844382d683 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.09873595495627 + value: -28.639018402004755 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index cd66e911be..41e6b53c72 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.52520360742618 + value: -53.594618869336855 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index 5ea56ff003..5345a147bc 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.527903266983245 + value: 34.50707649237225 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 1d5eb87c9d..d9c863e616 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.134380341442608 + value: -14.193473439375643 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 943495f166..4069da6b28 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.890747323290118 + value: -17.675735879329544 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index 8777001f70..e5622bf3d4 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.559566369852273 + value: -11.919961443984011 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index be51b2337f..c1a981daf3 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.736673062797522 + value: 9.834012053973767 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index 6e8d3dbec4..c5498fb574 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 124.34394396146989 + value: 126.38980855566675 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index b62fe3e12f..76499c0c60 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 113.93332518144236 + value: 115.97851420084493 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 944a61436c..66e67e1528 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.716023914784932 + value: 12.441420528654834 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 67d7178a98..0e90257873 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 41.860282430193784 + value: 45.320425422577316 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index f53c7cd3cc..807a08bf98 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 66.62187053162826 + value: 68.2278742035393 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index 7ffb057ac7..837255219e 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 113.63841822773719 + value: 116.12662524814915 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 23b1d695b7..2cd7288614 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.41658088691316 + value: 57.29714371264562 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 860da997dd..97b6069048 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 244.8067724001363 + value: 246.68904803723612 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index 416e3fec92..74bec2dba0 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.681895460341994 + value: 7.187026184667507 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index 5836285902..167996238d 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.277676298615564 + value: -27.05897838383191 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index f20d8f663c..08899e6ece 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.7496140200477118 + value: -0.24706245542077263 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 45dc6fcbd3..5d0803166a 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.63116814281691 + value: 58.38621988239494 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index beb13a831b..519d3cd786 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.68178548625991 + value: -22.93603388234322 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 8e82297431..e1dbfb8aa1 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.498215321486697 + value: 20.68258552964997 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 9c21286ae0..ea6dd8a894 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.99276516482206 + value: 54.61886439363119 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index 77d452fa13..7e6aa564f3 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.3956607634985 + value: -46.29676850348578 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index 963ad7b2ba..f4860c8e5b 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.99900832146235 + value: -29.600970850476752 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 5954bf022e..196d798c7c 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.9508363888276188 + value: -0.7076947926501269 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 120edd209b..87e8c0a2d8 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -121.09636659140311 + value: -122.12095369833642 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 44e40071be..38d65cf5dd 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.120339907458261 + value: 7.63574189308911 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index 0367acf727..d6bf745f29 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.90803057688642 + value: -50.441287448372734 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index d3791b7eda..545b12cb1f 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -146.43638964417823 + value: -147.37814756874116 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 40aeb185ea..18a48f9c1e 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.16488221267427 + value: -40.294919937851574 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 7da27bbf7f..1a40b936e4 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.274079545962856 + value: -32.40523799633993 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index cf739d1871..7245bfab65 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.3532226208469873 + value: 0.4548842455328711 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index dc7aeffa21..71dd465307 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -84.40394376987109 + value: -83.3845697157808 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 9444d15f37..38ad5f2ea1 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.73240912378732 + value: -7.281401467415274 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 954ddb1657..e25939bc1e 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.68898444540578 + value: -108.8991151956907 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index 5420182ac9..d16dfcfacd 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.904520292791766 + value: -43.718070156819984 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index 0c048e8a2c..8fd3386a64 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -162.95610785960284 + value: -159.575520641832 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index 6b8e02651b..dd8aec20e6 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.907327444348962 + value: -9.883535744360577 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index 6a4f72584e..c54d2587bc 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.60753450954112 + value: -34.99617039687041 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 9812212b9f..112d0e4e80 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.600253215761241 + value: -5.276910456925992 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index 328376070a..967139e5a2 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.1384750201032 + value: 48.78997523676356 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index d9cbbe59bd..eccbfb77c8 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.9306731525213368 + value: 3.3372284534144607 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index da1867c2c2..b67a04787b 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.3337999748726761 + value: 4.346773036262473 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index 0b7dec41e1..4bf4e70e36 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.07191082458516 + value: 22.16223843273601 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index a9a17e5006..4e44d6de33 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.9270147085835332 + value: 0.39973938930233 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index b5ff0de16c..c832397494 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.927816372303827 + value: -19.20146312311336 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index d47dad7369..4ab77edcaa 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.295775941641127 + value: 2.0234246573368875 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 319b0fddbb..125a6ca72d 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.140361453751015 + value: 2.554628844342039 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index 460c92ca07..4b7c6f2318 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.9932405522836516 + value: -0.8228073725538148 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index 41513779be..d1d3c959c3 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.670573022440493 + value: 29.08326014493204 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index 050e75ee6c..5f2bd13411 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.345418606578049 + value: -7.9061598947467875 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index dbe3e9ebd1..3f5e54f431 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.16871742870744 + value: 31.020660081594773 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index 695a9469e0..ac37e73ecb 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.587900389859186 + value: -19.990582441925646 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 882e7228f5..3633621366 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.170883658673946 + value: 20.84356636279363 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index ae277c8508..60e05a2936 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.019543754173265 + value: -11.99667803155077 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 02fa2be70b..2ec128f168 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.39690175491793 + value: -55.210123347203265 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 6dc6301944..d5a64af833 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.516728603069723 + value: -28.447208145763828 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index e2614632c1..e592290cf9 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.644381803465805 + value: -41.02121224815128 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index 72c6f19120..3da138d51b 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.617080065271936 + value: -4.993344013556879 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index c830aa0539..e5cbd89007 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.752408907441996 + value: -15.587745697346636 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index cfcfcb66f6..f65242dc91 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.28355128144716 + value: -32.72685956802214 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index f9589b98ef..a7a2e96fb0 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.3652150807824 + value: -105.22020973858908 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index eab8c2790b..6a41e2dac1 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.33039653881399 + value: -15.535729135073712 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 83baaacb4b..c3167da85c 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -122.59007045887974 + value: -119.55640260431633 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index a91a38e054..2b5ecf2168 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.30191811198339 + value: -25.546493898893903 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index 8a4673ab4d..cdb353b2b1 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.93249350357088 + value: 28.967054618803704 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index f2ed87fc9e..58389b7b73 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.41653606520492 + value: 10.011540023914144 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 635d524c9a..92586efbc1 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.026297248577626 + value: -6.569915793717233 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index 9323783e72..e832fd8710 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -92.25436659120945 + value: -91.47785761709153 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 22d2c76e79..7be9bc75bb 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.308627146487272 + value: 13.788508430143658 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index 17afc40c72..92ead0355d 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.895946041683752 + value: -6.845587643476282 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index b8cc43f5c3..e36e8615d7 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.27309883674903 + value: 84.74831363640287 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index b547698255..fe9c0420ba 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 117.81579060757812 + value: 118.73184091615278 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 2fe2488066..29da5042dd 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.957909553968074 + value: -7.567523635551937 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index b396b78fb3..02bd355748 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.61784085579195 + value: 25.095369059893127 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index 3db4e032a4..0fae67db6c 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.0761704656118 + value: -26.85253681088029 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index bee19cdf80..4240386b3b 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.893979478278968 + value: 8.736127438278116 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index be8be1c6b0..ac28490b38 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.1730861639624 + value: -66.45918248428883 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 8cad945c77..91cab4632a 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -166.86874390022697 + value: -170.16623917874062 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index f738916359..5c14804eb4 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.91843744286653 + value: -42.53642794310948 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index a161a39cf7..30a08a2aab 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.068115093083804 + value: 33.41688749827238 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index f5563500ca..f50bb6980a 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.10098484541291 + value: 56.893872100286394 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 5fa70d0545..6ded1701e0 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.125631791751445 + value: 24.380923911553776 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index 39e32c249d..bd610848e2 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 222.11181096729 + value: 222.932702758969 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 29ac18eded..f9421fcb42 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.828045905721346 + value: -25.003884518324046 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 50b4c08963..439427c219 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.80570986115156 + value: -109.9513111673981 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index f39f885632..682bbd01ab 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.51961982171187 + value: -89.10399220562442 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index c0a2ee973f..4540d116b8 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.5810905144303162 + value: 4.8410487165815885 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 8b8f562e33..1d07ea572b 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.96220550609169 + value: -43.44119562889869 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 14f2585eb5..294df1ac01 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -91.96537658967365 + value: -92.0236603049327 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index 4277df87cb..4adcf86140 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.432816123112993 + value: 10.695972617838718 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index c7c09de2d7..5f4a9debb8 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.13494220833692 + value: -29.283497806407983 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index d52f862fa7..6cf582609c 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.80759727604458 + value: 55.23995551539697 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 3158562415..2100a05e05 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.068746412350784 + value: 56.174750860959264 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index bee95a21e9..332d7b6642 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.115030128658418 + value: -6.789268209319354 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index b7d7196d57..754c3e85bb 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.343852457904 + value: -48.80412190914294 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index b6df80c60b..df09f2d92f 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.861280888806007 + value: 20.424044278152245 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 13558122c1..e51029d12b 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.60645766565475 + value: 24.44928829992468 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index 8537e44e6c..bec699b952 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.600248239734036 + value: 49.60173825085737 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index 42465e3094..fce73f108c 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 65.86529685688048 + value: 68.91573190350977 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index 68524314f3..ec3e824ac9 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.313666238350615 + value: -9.009589784545758 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index a973de6343..49cc119a01 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.771692087305013 + value: -21.968337106573486 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index d16c328780..c655d3155f 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.901458867966817 + value: 32.74592255037103 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index f9cbf023d3..e6b6b3add2 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -62.64755278431637 + value: -64.4222707389069 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index e98032f56e..0898c2030c 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.298753547911765 + value: 44.14094816039704 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index 7beb8d0855..9ed5aedeb1 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.916423137273892 + value: -30.62903438001053 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index ff69808957..0f48ba21dd 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.231907397653075 + value: -5.699498359620169 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 9fff4b378d..d8b84bf6a5 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.439509092439557 + value: -30.301489061143904 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 3d73dbd968..2e6e6a9f46 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.87521237759675 + value: -41.019979606610605 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 96c44a3277..7170af7d7f 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.345492202836159 + value: 9.483386001643948 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 7762df0b07..9b9ecc8000 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.463205466702677 + value: -11.037699589277814 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index dafc7797d6..77e3e2021b 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.105032121092184 + value: -3.7234255342151954 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index d362592985..72dc1acf56 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.7798975805147 + value: 25.604249311128374 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index ccb80ca534..3c2efcea0a 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 168.0877163682513 + value: 168.47322486566804 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index 1cc9fd14f8..ecdefd8796 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 140.64361738766695 + value: 142.50001246517766 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index 5aa9e5911b..bf17d44c0d 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.20328378240286 + value: -22.866573665759994 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index 0fdbca33af..056805d20e 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.000387668492253 + value: -14.105241531715178 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index ddd1256c11..6ce1e496e7 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.95638960371059 + value: -17.562388601259514 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 59245bb483..3cc6be83c5 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.830078881101677 + value: -21.016332065608918 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 763558e01a..7676ac40b1 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.43913205585224 + value: -26.18470512016377 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index 80f8c52c68..7174d42fbc 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.08610064840883 + value: 84.7998862987084 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index 4a907a1537..8d806690e9 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 67.398582637228 + value: 68.79781218526807 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index 86bc5a9d1d..d40a75999a 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.7431763204593316 + value: -2.7764658291360487 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 1df1fd94e4..99aee7502b 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.356804551772168 + value: -28.923583949883902 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index 082ad1cd0c..45db32a120 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 39.552045693235954 + value: 41.98293873037652 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 390d76e681..e7cf05ec78 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.187243987748936 + value: 21.281097451726428 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index 7bb035980d..cb9bcfcbee 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.635512537331842 + value: -11.685135757439273 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index 003c471d0d..77d6433189 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.976529689161474 + value: 63.799937673161665 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index a28044c39a..e3c1daa4d8 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -77.64745681710093 + value: -75.30893085877305 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index 5576a5a5a4..d8e471d74b 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.88808366754594 + value: -17.535896631952937 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 2b4314e34a..bb3c031c02 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.039550217165974 + value: -6.260648554680001 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 3d9d3608e6..c2d422a315 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.8626175327632 + value: 37.65081008722172 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index e660614720..441c2bac5f 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.013944812395923 + value: 20.975790673538157 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 55f0cd8d6b..f6b44958e4 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.07494927837835 + value: -47.131947120554955 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index 0fdc374b63..5944f1c1d6 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.588009018161788 + value: -30.208855928006866 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index f8f770909f..dfc8993a51 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.764983986261876 + value: 3.145398623140351 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 6aa5d723d0..9552cd01c3 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.174552896021181 + value: -7.2532478135430845 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index fc43278f2d..4d35c35c39 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.488303627298361 + value: -8.937647349847246 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 84e57ca6eb..b95ecb61a8 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.899415212426746 + value: -57.429247428317204 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index fb110fbe79..1bd9db92b9 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -86.4671269196057 + value: -84.80814393814896 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index 479ec2f2e1..632c0aa8cf 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.984355753810245 + value: -29.45389363316527 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index c14d12a18e..280f2e6d41 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.247079989439044 + value: -29.518642855415763 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index 081c1921e2..2fb5babba2 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.169273986401045 + value: -15.03149573636019 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index f79a81ed37..9d2bede380 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.37073168280597 + value: -56.69718756235882 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 4f5528e462..152c8972f2 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.81279235216254 + value: 35.602736575316236 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index f273d3c240..34893651e6 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.00498848752911 + value: 33.5196818984488 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index e16583313f..db18a96ade 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.1765386951047 + value: 40.69378057716238 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 1ff84b9e19..761b162d4d 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.221467875440993 + value: -6.141446360458699 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index 81541d5245..a60393951f 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.227244225904098 + value: -24.769394593233184 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index 4447431d62..85b071b423 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.73367947103125 + value: -110.14672636469724 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 69c897ec8d..8e78f83e87 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 93.95176758610631 + value: 94.18189161609149 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index faf28574b3..ad649c54c0 100644 --- a/input/reference_sets/main/Methyleneamidogen anion.yml +++ b/input/reference_sets/main/Methyleneamidogen anion.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.40645410499639 + value: 46.80312417807921 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index 1554f5f0f1..322159885d 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.008685967014735 + value: 56.40818967164094 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 34cd45d2aa..f26e216c4d 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 142.4722510716925 + value: 143.14487631765448 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index 620503aa88..74ac615636 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 260.11417989206484 + value: 259.9056100189127 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index 0a1007e19e..f733a585ce 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.068552174597176 + value: -22.09916676663939 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index e8dd1497fb..80c7e548b2 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.7043650853380281 + value: 1.675916225412847 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 72160d9b2a..3cf3bba8bf 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.109525684590249 + value: 10.262330590144504 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index c9155c61b1..2402fdc586 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -76.27477888271864 + value: -73.34929992299084 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index c74a90847c..5f9c21167f 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.78802403574225 + value: -32.30255611286308 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index 0741b970d3..d3e8285c15 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.0457674663627 + value: 21.794153769987044 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index e400ec679b..2219baab7f 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 110.60969153697152 + value: 112.89568618942111 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 49d9f3a254..8d6e3e0c56 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.43958487573784 + value: -43.10431856806486 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 1689c16301..804caba188 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.706098275713225 + value: 17.599648086061325 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index d94c887081..e476e353bb 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.476242521756506 + value: 8.812604812068464 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 582b184c7c..3e44219122 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.23321082554334 + value: -17.093408369669426 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index da26c94f4c..67f9097804 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 228.9232557730971 + value: 231.2634117519071 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index aafa0e976c..d9f06afdf3 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.426727839460668 + value: 20.34944145683372 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index 714ace6087..c6b0908100 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.21193609501284 + value: 14.213225358662847 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index b337bdd5b6..16e3e97ca2 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.690277179759992 + value: 25.994716746572845 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index 0611a6fa1f..bfcbd16141 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.210972520506537 + value: -18.316005186502498 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index 3c40ba59b9..156952d620 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.484980807966846 + value: 20.39943767553744 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index ff8cf2a05c..004361e810 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.98919216765818 + value: 11.853248996859403 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index 211e6bf0e8..579e65c1dc 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.5742620563122978 + value: 3.1654302377281 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index edfe5d0b33..8c8b37346d 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.599000500491352 + value: 23.01537986056088 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 827ce6d2de..2d02d26e2e 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -73.58760688951092 + value: -71.24887434939154 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index 80722e5c67..ee6076a492 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.7551992211902 + value: -20.44031327416043 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index f5c5659d6f..6038de5987 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.395856384790324 + value: -12.325423217487463 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index a92b0cf72f..74fd8df8f9 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.207348241485 + value: 42.59768501765902 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index cac0159d9a..a055b6fbd5 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 198.26007168678154 + value: 199.52746231707937 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index e111ecaaba..52020e621c 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 144.01526869373205 + value: 143.2734537095956 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index 42fe2a7532..fb239b2794 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.324309635685996 + value: 3.2525472675762703 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index d4f622fc5d..d46ff4b7cb 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.5993459680457 + value: 44.35632745972174 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index d665a544b3..682ff37e5d 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.5549263341196978 + value: 0.42687275535550173 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 72119f24dd..a647af2460 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.563305080324728 + value: -2.0809674877971713 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 6d7d02e088..026460caeb 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.27764404263912 + value: 58.82365675748338 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 1aec1284a3..43775a8ce7 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.181929251476685 + value: -19.48505361310251 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index ef2f5c706b..64f300839d 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.31804049917583 + value: -34.18281418266184 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 9fe4ac1ac5..129b4f68e1 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.771089156977746 + value: 15.90727377940819 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 6cb60c5fba..9ea029c7c0 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 79.16526379638167 + value: 83.71357690367306 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 4db7d5c216..54a74869c3 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.44058269643035 + value: 39.91831960171636 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index b67d75c018..72109121ba 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 265.63327530609445 + value: 270.17898092096715 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index bf8636afd8..94a08cce00 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -54.52796401815006 + value: -52.311218754898626 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 5db838872c..904599740d 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.312183908283751 + value: -12.37037780281999 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 6cb300224d..c7505a8756 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 131.7019774430201 + value: 134.18929002856476 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index f7de625d2a..79dfc0b803 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -64.59833933791883 + value: -62.560464516680796 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index 5cca5e68f4..b2ea9b98cf 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.761436500942605 + value: -24.920251074300868 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 9a5d4cb040..472b6d6c40 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.211255187015893 + value: 5.9347598130133 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index 4e7986323a..6d164a7aba 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.44236628340281 + value: -44.130276723948406 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 63c270f2ff..503a39cbe6 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.090669065812968 + value: 24.3690929822964 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index fc1d928812..aa322d34f7 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.54707425477537 + value: -22.23361448212584 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index e018d2b7cf..72eca0b450 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.218038150032335 + value: 46.823899035380855 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index 5c622a110b..bc1a2deb3d 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 127.94447131327983 + value: 130.42524869586674 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index c2791c8995..ecb8db6bf2 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.564202408027807 + value: 34.15405089695095 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 3b8e91b769..a796ff0fcc 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.642821829988738 + value: -1.9454701067389355 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index a1ab3d3dc3..1dac5801fc 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.0475427288405 + value: -54.064870085334825 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index 8305214ed8..9593e05e96 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -63.66038248162425 + value: -60.4347000370633 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index b510b4821e..2fc24fc35a 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -198.56791621812647 + value: -194.36036997450668 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index 3db1bfbbd8..22faa65959 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 47.40630432055625 + value: 52.47365759883844 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 7813b75761..1819d5349e 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.047471688854394 + value: 34.02450398667419 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index 339768415f..ef5b7ac5fa 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -291.31841045017944 + value: -297.85247099556193 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index ba4bc48351..f38db1cf38 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -69.06301413581262 + value: -66.46367779561791 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index f781e6c1e1..675c4c8907 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.22040282027767516 + value: 2.2314995075179893 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index abbda4559b..cf9d346529 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.79498107378936 + value: -87.60625478117352 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index 9d3fd7ca95..4b8122bd5e 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -170.1176957419471 + value: -167.22413340037653 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 4fdd7b4d9e..df80dee999 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.01242097518688 + value: -79.90540825323058 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index 08ff002b8f..864270395e 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.612207151040856 + value: -22.47830075382872 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index a4a80e1c2b..e53d2c300b 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -163.97035142125875 + value: -167.02704198505342 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 2aec5712db..61dc4b75d2 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -224.04000020059925 + value: -228.22265326933038 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index e65b495993..bd1c535fc4 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.62256911505427 + value: -14.980830705058478 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index dd95c3b9fb..4d753e220b 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -54.28050729190304 + value: -52.475654977474655 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index 340de08659..e334cb2cc9 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.728818377414218 + value: -15.086020631474081 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index ee31014d59..e3903c257d 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.4084485464633 + value: -14.766877446632538 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index 1d21c4d83a..2954dac20b 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.75508118294896 + value: -43.195075020975096 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 62038ce1cc..71d93e86b6 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.292536317376369 + value: -7.893750002148525 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index ceeb5be311..ed392d040e 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -27,7 +27,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.9733160359056425 + value: 7.063301002285665 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index bdec73d885..21d2b27d25 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.156370269085532 + value: 14.310374337959413 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 5894def9a3..8591c159e0 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.45675177460293 + value: 18.366377627231536 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index e1bae51f82..bc1ba1ab75 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.8332863045667782 + value: 1.8012222343926163 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index fd2670588d..6f2eb51d4c 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.405000952062437 + value: 29.568998140734017 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 908448d37c..f530492e20 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.2563372315846935 + value: 0.8610156819681242 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index a9419601bb..edb35ffa94 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.449262516671011 + value: 14.800188986784732 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index afe9ab430f..38d0e77ab3 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.839831270718163 + value: 16.72016274123765 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index c4da725475..f9b62f92e1 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -112.71546310681822 + value: -115.57326389097554 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index d88a6f2c1e..a4d5b25398 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.850257563137761 + value: -7.2842152420779955 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index cb52315f90..7cdcffc5fb 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.973426134218374 + value: -5.3347686185082885 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 0e45a5ab2b..2995b287ee 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.204689567084166 + value: -20.32955488967217 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index f2dfe3d9b5..0ab387ec50 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.272352319312104 + value: 7.587630617548759 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index ebb1193fd3..4368c21dcf 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.659826728738906 + value: -36.152699453932044 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index b8e97ea9dc..1304cc1fb0 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.551789695180928 + value: 4.059771275992197 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index bcbb2f3cdd..69ae777c65 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.762513651873576 + value: 57.679295710177655 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index 446258d5e6..b3d880e2fa 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.86150889776072 + value: 18.538295124230537 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index 4649450a14..5263e8a934 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.944873485280085 + value: 6.120665040022895 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index ac0bdbb865..034a453795 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.674020161120137 + value: -1.235151629573715 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index 5064bab617..317d74540a 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.36289731828119 + value: -34.76684396521396 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index 18b56e75e1..a0cddb95de 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.49365666946144 + value: 72.41157025822379 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 200c5e83e9..2939a0de54 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 96.11494338274596 + value: 97.47276476834443 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 7645f25693..2bbeca6d66 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.42338909690702 + value: -55.725399721937734 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index 2b04d0003a..a374dc4e79 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.1581472522110803 + value: 0.7134769967904534 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index a7a37b30f2..82cb4086e6 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.808205483888878 + value: 0.5337656420653606 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index 751cd4b2a2..cfb87dd1db 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.70634479888048 + value: -87.6743135085117 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 2168b4765b..3773d0e353 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.68916912447369 + value: -31.605052078552962 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index a4b3495925..9137c56707 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.74373661556668 + value: 18.265666733859078 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index 0cc618201c..70d5231f45 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.30323585489375 + value: -35.97545772142953 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index 487bba22e6..aeaf63fdd5 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.627804534004024 + value: 20.905894813201844 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index 20678b3465..6d628bfb8e 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.691444557749412 + value: 7.284658969991834 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index b189b63682..5226f5799d 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.0261994386026 + value: -29.941463102231594 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index 51c7116a6a..d5cbdcf229 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.833445744491897 + value: 19.355521398256457 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index 0c544ac568..79157bc9f7 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -30,7 +30,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.587999098014905 + value: -44.772600510863164 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index a9ba774387..38011d2c91 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -27,7 +27,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.40592180824651 + value: -39.834076225896645 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index 90c55dd210..139ebfadd5 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -50.81568605886133 + value: -49.75681060882708 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index d67484d826..4a3ad70fd2 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.16905447733862 + value: -34.84069558469977 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index 715ad275d7..c058435268 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -28,7 +28,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.04849407275763361 + value: 4.78996990475801 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 3ef158fde1..238cc39a2d 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.673304794106876 + value: -39.34651996916733 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index 4995bc4b9f..a455beffc3 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 112.64095349850295 + value: 117.63023463545778 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index d5cce09826..cd4dc1f474 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.660085993842165 + value: 16.18182982424097 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index 3fbd5802fc..18f28dc620 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.852141797197866 + value: 12.373838160442093 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index c28b358160..71f4a48e49 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.4256181420173615 + value: -1.4589080840568016 class: ThermoData xyz_dict: coords: From 252c84517d1375bc49a85196a90c28ca511a0a17 Mon Sep 17 00:00:00 2001 From: Mark Payne Date: Wed, 27 May 2020 13:54:55 -0400 Subject: [PATCH 04/75] Add wB97X-D/def2-TZVP calculations --- input/reference_sets/main/(E)-Diazene.yml | 34 +++++ .../main/(Methylamino)methyl.yml | 59 +++++++ .../main/(Methylthio)cyclopentane.yml | 109 +++++++++++++ .../main/(Methylthio)ethane.yml | 74 +++++++++ .../reference_sets/main/(R)-(-)-2-Butanol.yml | 89 +++++++++++ input/reference_sets/main/(Z)-2-Pentene.yml | 89 +++++++++++ .../main/1-(Methylthio)butane.yml | 104 +++++++++++++ input/reference_sets/main/1-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/1-Butene.yml | 74 +++++++++ input/reference_sets/main/1-Butyne.yml | 64 ++++++++ input/reference_sets/main/1-Hydroxyethyl.yml | 54 +++++++ .../main/1-Methyl-1H-Pyrrole.yml | 79 ++++++++++ .../main/1-Methylcyclopentene.yml | 94 ++++++++++++ input/reference_sets/main/1-Methylethenyl.yml | 54 +++++++ input/reference_sets/main/1-Pentanethiol.yml | 104 +++++++++++++ input/reference_sets/main/1-Pentanol.yml | 104 +++++++++++++ input/reference_sets/main/1-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/1-Propanol.yml | 74 +++++++++ input/reference_sets/main/1-Propenyl.yml | 54 +++++++ .../reference_sets/main/1-Propynyl anion.yml | 44 ++++++ input/reference_sets/main/1-Propynyl.yml | 44 ++++++ .../reference_sets/main/11-Dichloroethane.yml | 54 +++++++ .../reference_sets/main/11-Dichloroethene.yml | 44 ++++++ .../reference_sets/main/11-Difluoroethane.yml | 54 +++++++ .../reference_sets/main/11-Difluoroethene.yml | 44 ++++++ .../main/11-Dimethoxyethane.yml | 94 ++++++++++++ .../main/111-Trichloroethane.yml | 54 +++++++ input/reference_sets/main/12-Butadiene.yml | 64 ++++++++ .../reference_sets/main/12-Butanediamine.yml | 104 +++++++++++++ .../reference_sets/main/12-Diaminopropane.yml | 89 +++++++++++ .../reference_sets/main/12-Dichloroethane.yml | 54 +++++++ .../main/12-Difluoroacetylene.yml | 34 +++++ .../reference_sets/main/12-Difluoroethane.yml | 54 +++++++ .../main/12-Dimethoxyethane.yml | 94 ++++++++++++ .../reference_sets/main/12-Ethanedithiol.yml | 64 ++++++++ .../main/12-Propadienyl anion.yml | 44 ++++++ .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 64 ++++++++ input/reference_sets/main/13-Butadiyne.yml | 44 ++++++ .../main/13-Dithiane-2-thione.yml | 64 ++++++++ .../reference_sets/main/13-Propanedithiol.yml | 79 ++++++++++ input/reference_sets/main/135-Triazine.yml | 59 +++++++ .../reference_sets/main/14-Butanedithiol.yml | 94 ++++++++++++ .../main/14-Difluorobenzene.yml | 74 +++++++++ input/reference_sets/main/14-Dioxane.yml | 84 ++++++++++ input/reference_sets/main/15-Hexadiene.yml | 94 ++++++++++++ input/reference_sets/main/1H-124-Triazole.yml | 54 +++++++ input/reference_sets/main/1H-Imidazole.yml | 59 +++++++ input/reference_sets/main/1H-Pyrazole.yml | 59 +++++++ .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Bromoethanol.yml | 59 +++++++ input/reference_sets/main/2-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/2-Butyne.yml | 64 ++++++++ .../reference_sets/main/2-Butynedinitrile.yml | 44 ++++++ input/reference_sets/main/2-Chlorobutane.yml | 84 ++++++++++ input/reference_sets/main/2-Chloroethanol.yml | 59 +++++++ input/reference_sets/main/2-Hydroxyethyl.yml | 54 +++++++ .../reference_sets/main/2-Methoxypropane.yml | 89 +++++++++++ .../main/2-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-1-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-1-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 104 +++++++++++++ .../main/2-Methyl-2-(methylthio)propane.yml | 104 +++++++++++++ .../main/2-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-2-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-2-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-2H-tetrazole.yml | 64 ++++++++ .../main/2-Methylpropanamide.yml | 89 +++++++++++ input/reference_sets/main/2-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/2-Propanol.yml | 74 +++++++++ input/reference_sets/main/2-Propynyl.yml | 44 ++++++ .../main/22-Dimethyl-1-propanethiol.yml | 104 +++++++++++++ .../main/23-Dihydrothiophene.yml | 69 +++++++++ .../reference_sets/main/23-Dimethylbutane.yml | 114 ++++++++++++++ .../main/25-Dihydrothiophene.yml | 69 +++++++++ .../main/3-Ethylsulphinyl-1-propene.yml | 99 ++++++++++++ .../main/3-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanone.yml | 94 ++++++++++++ .../main/3-Methylenepentane.yml | 104 +++++++++++++ .../reference_sets/main/3-Methylisoxazole.yml | 69 +++++++++ .../main/34-Dihydro-2H-pyran.yml | 84 ++++++++++ .../main/4-Methylene-2-oxetanone.yml | 64 ++++++++ .../reference_sets/main/4-Methylthiazole.yml | 69 +++++++++ .../main/4-Thiazolecarbonitrile.yml | 59 +++++++ .../main/45-Dihydro-2-methyl-oxazole.yml | 79 ++++++++++ .../reference_sets/main/5-Methylisoxazole.yml | 69 +++++++++ input/reference_sets/main/Acetaldehyde.yml | 49 ++++++ input/reference_sets/main/Acetaldoxime.yml | 59 +++++++ input/reference_sets/main/Acetic acid.yml | 54 +++++++ input/reference_sets/main/Acetone.yml | 64 ++++++++ input/reference_sets/main/Acetonyl.yml | 59 +++++++ input/reference_sets/main/Acetyl chloride.yml | 49 ++++++ input/reference_sets/main/Acetyl.yml | 44 ++++++ input/reference_sets/main/Acetylene.yml | 34 +++++ input/reference_sets/main/Adamantane.yml | 144 ++++++++++++++++++ input/reference_sets/main/Allene.yml | 49 ++++++ input/reference_sets/main/Allyl.yml | 54 +++++++ input/reference_sets/main/Amidogen.yml | 29 ++++ input/reference_sets/main/Aminomethyl.yml | 44 ++++++ input/reference_sets/main/Aminomethylium.yml | 44 ++++++ input/reference_sets/main/Ammonia.yml | 34 +++++ input/reference_sets/main/Ammonium.yml | 39 +++++ input/reference_sets/main/Aniline.yml | 84 ++++++++++ input/reference_sets/main/Anisole.yml | 94 ++++++++++++ input/reference_sets/main/Azanide.yml | 29 ++++ input/reference_sets/main/Benzaldehyde.yml | 84 ++++++++++ input/reference_sets/main/Benzenethiol.yml | 79 ++++++++++ input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 84 ++++++++++ .../main/Bicyclo1.1.0butane.yml | 64 ++++++++ .../main/Bromine monochloride.yml | 24 +++ .../main/Bromine monofluoride.yml | 24 +++ .../reference_sets/main/Bromine monoxide.yml | 24 +++ .../main/Bromodifluoromethane.yml | 39 +++++ .../main/Bromotrichloromethane.yml | 39 +++++ .../main/Bromotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Butanamide.yml | 89 +++++++++++ input/reference_sets/main/Carbon dioxide.yml | 29 ++++ .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 24 +++ input/reference_sets/main/Carbonic acid.yml | 44 ++++++ .../main/Carbonoxidesulfide.yml | 29 ++++ .../reference_sets/main/Chlorine fluoride.yml | 24 +++ .../reference_sets/main/Chlorine monoxide.yml | 24 +++ .../main/Chloro hypochlorite.yml | 29 ++++ input/reference_sets/main/Chloroacetylene.yml | 34 +++++ input/reference_sets/main/Chlorobenzene.yml | 74 +++++++++ input/reference_sets/main/Chloroethane.yml | 54 +++++++ input/reference_sets/main/Chloroform.yml | 39 +++++ input/reference_sets/main/Chloroformyl.yml | 29 ++++ input/reference_sets/main/Chloromethane.yml | 39 +++++ input/reference_sets/main/Chloromethyl.yml | 34 +++++ input/reference_sets/main/Chloromethylene.yml | 29 ++++ .../main/Chlorooxy hypochlorite.yml | 34 +++++ .../main/Chlorotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Cyanato.yml | 29 ++++ input/reference_sets/main/Cyanic acid.yml | 34 +++++ input/reference_sets/main/Cyanic fluoride.yml | 29 ++++ input/reference_sets/main/Cyanide.yml | 24 +++ .../reference_sets/main/Cyanogen chloride.yml | 29 ++++ input/reference_sets/main/Cyclobutane.yml | 74 +++++++++ input/reference_sets/main/Cyclobutene.yml | 64 ++++++++ input/reference_sets/main/Cyclobutylamine.yml | 84 ++++++++++ input/reference_sets/main/Cyclohexane.yml | 104 +++++++++++++ input/reference_sets/main/Cyclohexanone.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentadiene.yml | 69 +++++++++ .../reference_sets/main/Cyclopentanamine.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentane.yml | 89 +++++++++++ .../reference_sets/main/Cyclopentanethiol.yml | 94 ++++++++++++ input/reference_sets/main/Cyclopentene.yml | 79 ++++++++++ .../reference_sets/main/Cycloprop-1-enyl.yml | 44 ++++++ .../reference_sets/main/Cycloprop-2-enyl.yml | 44 ++++++ input/reference_sets/main/Cyclopropane.yml | 59 +++++++ .../main/Cyclopropanecarbonitrile.yml | 64 ++++++++ input/reference_sets/main/Cyclopropene.yml | 49 ++++++ .../main/Cyclopropenylidene.yml | 39 +++++ input/reference_sets/main/Diazenyl.yml | 29 ++++ input/reference_sets/main/Diazynium.yml | 29 ++++ input/reference_sets/main/Dibromine.yml | 24 +++ input/reference_sets/main/Dibromophosgene.yml | 34 +++++ input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 34 +++++ input/reference_sets/main/Dichloromethane.yml | 39 +++++ input/reference_sets/main/Dichloromethyl.yml | 34 +++++ .../reference_sets/main/Dichloromethylene.yml | 29 ++++ .../reference_sets/main/Diethyl sulfoxide.yml | 94 ++++++++++++ .../main/Diethylhydroxylamine.yml | 99 ++++++++++++ input/reference_sets/main/Difluorine.yml | 24 +++ .../main/Difluorodichloromethane.yml | 39 +++++ .../reference_sets/main/Difluorodioxidane.yml | 34 +++++ .../reference_sets/main/Difluoromethylene.yml | 29 ++++ .../reference_sets/main/Difluorophosgene.yml | 34 +++++ .../main/Dihydro-2-(3H)-thiophenone.yml | 74 +++++++++ .../main/Dihydro-3-(2H)-thiophenone.yml | 74 +++++++++ input/reference_sets/main/Dihydrogen.yml | 24 +++ .../reference_sets/main/Dimethoxymethane.yml | 79 ++++++++++ .../main/Dimethyl disulfide.yml | 64 ++++++++ .../main/Dimethyl ester sulfurous acid.yml | 74 +++++++++ input/reference_sets/main/Dimethyl ether.yml | 59 +++++++ .../reference_sets/main/Dimethyl sulfate.yml | 79 ++++++++++ .../reference_sets/main/Dimethyl sulfide.yml | 59 +++++++ .../main/Dimethyl sulfoxide.yml | 64 ++++++++ input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen pentoxide.yml | 49 ++++++ .../main/Dinitrogen tetraoxide.yml | 44 ++++++ .../main/Dinitrogen trioxide.yml | 39 +++++ input/reference_sets/main/Dinitrogen.yml | 24 +++ input/reference_sets/main/Dioxidanide.yml | 29 ++++ input/reference_sets/main/Dioxidanyl.yml | 29 ++++ input/reference_sets/main/Dioxirane.yml | 39 +++++ input/reference_sets/main/Dioxygen.yml | 24 +++ input/reference_sets/main/Dioxymethyl.yml | 39 +++++ .../reference_sets/main/Disulfur monoxide.yml | 29 ++++ input/reference_sets/main/Disulfur.yml | 24 +++ input/reference_sets/main/Ethane.yml | 54 +++++++ .../reference_sets/main/Ethanedithioamide.yml | 64 ++++++++ input/reference_sets/main/Ethanethiol.yml | 59 +++++++ input/reference_sets/main/Ethanol.yml | 59 +++++++ input/reference_sets/main/Ethenol.yml | 49 ++++++ input/reference_sets/main/Ethoxide.yml | 54 +++++++ .../main/Ethoxyacetonitrile.yml | 79 ++++++++++ input/reference_sets/main/Ethoxyethene.yml | 79 ++++++++++ input/reference_sets/main/Ethyl acetate.yml | 84 ++++++++++ input/reference_sets/main/Ethyl bromide.yml | 54 +++++++ .../main/Ethyl methyl sulfite.yml | 89 +++++++++++ .../main/Ethyl propyl sulfide.yml | 104 +++++++++++++ input/reference_sets/main/Ethyl.yml | 49 ++++++ input/reference_sets/main/Ethylbenzene.yml | 104 +++++++++++++ .../reference_sets/main/Ethylcyclobutane.yml | 104 +++++++++++++ input/reference_sets/main/Ethylene glycol.yml | 64 ++++++++ input/reference_sets/main/Ethylene.yml | 44 ++++++ input/reference_sets/main/Ethylenediamine.yml | 74 +++++++++ input/reference_sets/main/Ethylidene.yml | 44 ++++++ input/reference_sets/main/Ethylidyne.yml | 39 +++++ input/reference_sets/main/Ethynol anion.yml | 34 +++++ input/reference_sets/main/Fluoroacetylene.yml | 34 +++++ input/reference_sets/main/Fluorobenzene.yml | 74 +++++++++ .../reference_sets/main/Fluorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Fluoroethane.yml | 54 +++++++ input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 29 ++++ input/reference_sets/main/Fluoromethylene.yml | 29 ++++ .../reference_sets/main/Fluoromethylidyne.yml | 24 +++ input/reference_sets/main/Fluorooxidanyl.yml | 24 +++ input/reference_sets/main/Formaldehyde.yml | 34 +++++ input/reference_sets/main/Formate.yml | 34 +++++ input/reference_sets/main/Formic acid.yml | 39 +++++ input/reference_sets/main/Formyl anion.yml | 29 ++++ input/reference_sets/main/Formyl chloride.yml | 34 +++++ input/reference_sets/main/Formyl fluoride.yml | 34 +++++ input/reference_sets/main/Formyl.yml | 29 ++++ input/reference_sets/main/Formyloxidanyl.yml | 34 +++++ input/reference_sets/main/Fulminic acid.yml | 34 +++++ input/reference_sets/main/Fulvene.yml | 74 +++++++++ input/reference_sets/main/Furan.yml | 59 +++++++ input/reference_sets/main/Glyoxal.yml | 44 ++++++ input/reference_sets/main/Hydrazine.yml | 44 ++++++ .../main/Hydrazinecarbothioamide.yml | 64 ++++++++ input/reference_sets/main/Hydrazino.yml | 39 +++++ input/reference_sets/main/Hydrazoic acid.yml | 34 +++++ .../reference_sets/main/Hydrogen bromide.yml | 24 +++ .../reference_sets/main/Hydrogen chloride.yml | 24 +++ .../reference_sets/main/Hydrogen cyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen fluoride.yml | 24 +++ .../main/Hydrogen isocyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen peroxide.yml | 34 +++++ .../reference_sets/main/Hydrogen sulfide.yml | 29 ++++ input/reference_sets/main/Hydroxide.yml | 24 +++ input/reference_sets/main/Hydroxyformyl.yml | 34 +++++ input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 39 +++++ input/reference_sets/main/Hydroxymethyl.yml | 39 +++++ .../reference_sets/main/Hydroxymethylene.yml | 34 +++++ .../reference_sets/main/Hydroxymethylium.yml | 39 +++++ .../main/Hydroxyoxomethylium.yml | 34 +++++ input/reference_sets/main/Hypobromite.yml | 24 +++ .../reference_sets/main/Hypobromous acid.yml | 29 ++++ .../reference_sets/main/Hypochlorous acid.yml | 29 ++++ .../reference_sets/main/Hypoflorous acid.yml | 29 ++++ input/reference_sets/main/Hypofluorite.yml | 24 +++ input/reference_sets/main/Imidogen.yml | 24 +++ input/reference_sets/main/Iminomethyl.yml | 34 +++++ input/reference_sets/main/Isobutene.yml | 74 +++++++++ input/reference_sets/main/Isocyanic acid.yml | 34 +++++ .../reference_sets/main/Isofulminic acid.yml | 34 +++++ input/reference_sets/main/Isoprene.yml | 79 ++++++++++ input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 49 ++++++ .../main/Metadifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Methane.yml | 39 +++++ input/reference_sets/main/Methanethiol.yml | 44 ++++++ input/reference_sets/main/Methanide.yml | 34 +++++ input/reference_sets/main/Methanimine.yml | 39 +++++ input/reference_sets/main/Methanol.yml | 44 ++++++ input/reference_sets/main/Methoxide.yml | 39 +++++ input/reference_sets/main/Methoxy.yml | 39 +++++ .../main/Methoxyacetonitrile.yml | 64 ++++++++ input/reference_sets/main/Methyl bromide.yml | 39 +++++ input/reference_sets/main/Methyl fluoride.yml | 39 +++++ input/reference_sets/main/Methyl formate.yml | 54 +++++++ .../main/Methyl hydroperoxide.yml | 49 ++++++ input/reference_sets/main/Methyl nitrate.yml | 54 +++++++ input/reference_sets/main/Methyl nitrite.yml | 49 ++++++ .../main/Methyl propyl ether.yml | 89 +++++++++++ input/reference_sets/main/Methyl.yml | 34 +++++ .../main/Methylamidogen anion.yml | 44 ++++++ input/reference_sets/main/Methylamidogen.yml | 44 ++++++ input/reference_sets/main/Methylamine.yml | 49 ++++++ .../main/Methylcyclopentane.yml | 104 +++++++++++++ .../main/Methylene fluoride.yml | 39 +++++ input/reference_sets/main/Methylene.yml | 29 ++++ .../reference_sets/main/Methyleneamidogen.yml | 34 +++++ input/reference_sets/main/Methylidyne.yml | 24 +++ input/reference_sets/main/Methylium.yml | 34 +++++ .../main/Methylperoxy anion.yml | 44 ++++++ input/reference_sets/main/Methylperoxy.yml | 44 ++++++ input/reference_sets/main/Methylthiirane.yml | 64 ++++++++ input/reference_sets/main/Nitrate.yml | 34 +++++ input/reference_sets/main/Nitric acid.yml | 39 +++++ input/reference_sets/main/Nitric oxide.yml | 24 +++ input/reference_sets/main/Nitrilomethyl.yml | 24 +++ input/reference_sets/main/Nitrite.yml | 29 ++++ input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 29 ++++ input/reference_sets/main/Nitromethane.yml | 49 ++++++ input/reference_sets/main/Nitronium.yml | 29 ++++ input/reference_sets/main/Nitrooxidanyl.yml | 34 +++++ .../reference_sets/main/Nitrosyl chloride.yml | 29 ++++ .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 34 +++++ input/reference_sets/main/Nitrous oxide.yml | 29 ++++ input/reference_sets/main/Nitroxyl.yml | 34 +++++ input/reference_sets/main/Nitryl chloride.yml | 34 +++++ input/reference_sets/main/Octasulfur.yml | 54 +++++++ .../main/Orthodifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Oxetane.yml | 64 ++++++++ input/reference_sets/main/Oxirane.yml | 49 ++++++ input/reference_sets/main/Oxoethenyl.yml | 34 +++++ input/reference_sets/main/Oxomethylium.yml | 29 ++++ input/reference_sets/main/Oxonium.yml | 34 +++++ .../reference_sets/main/Oxygen difluoride.yml | 29 ++++ input/reference_sets/main/Ozone.yml | 29 ++++ .../main/Peroxyhypochlorous acid.yml | 34 +++++ .../main/Peroxynitrous acid.yml | 39 +++++ input/reference_sets/main/Phenide.yml | 69 +++++++++ input/reference_sets/main/Phenol.yml | 79 ++++++++++ input/reference_sets/main/Phenoxy.yml | 74 +++++++++ input/reference_sets/main/Phenyl.yml | 69 +++++++++ input/reference_sets/main/Phenylethene.yml | 94 ++++++++++++ input/reference_sets/main/Phenylium.yml | 69 +++++++++ input/reference_sets/main/Phosgene.yml | 34 +++++ input/reference_sets/main/Piperidine.yml | 99 ++++++++++++ .../reference_sets/main/Propadienylidene.yml | 39 +++++ input/reference_sets/main/Propanamide.yml | 74 +++++++++ input/reference_sets/main/Propane.yml | 69 +++++++++ input/reference_sets/main/Propene.yml | 59 +++++++ input/reference_sets/main/Propionaldehyde.yml | 64 ++++++++ input/reference_sets/main/Propyl.yml | 64 ++++++++ input/reference_sets/main/Propylene oxide.yml | 64 ++++++++ input/reference_sets/main/Propyne.yml | 49 ++++++ input/reference_sets/main/Propynylidene.yml | 39 +++++ input/reference_sets/main/Pyridine.yml | 69 +++++++++ input/reference_sets/main/Pyrrolidine.yml | 84 ++++++++++ .../main/S-Ethyl thioacetate.yml | 84 ++++++++++ .../main/S-Isopropyl thioacetate.yml | 99 ++++++++++++ input/reference_sets/main/Succinic acid.yml | 84 ++++++++++ input/reference_sets/main/Succinonitrile.yml | 64 ++++++++ input/reference_sets/main/Sulfanyl.yml | 24 +++ .../main/Sulfur Hexafluoride.yml | 49 ++++++ input/reference_sets/main/Sulfur dioxide.yml | 29 ++++ input/reference_sets/main/Sulfur monoxide.yml | 24 +++ input/reference_sets/main/Sulfur trioxide.yml | 34 +++++ input/reference_sets/main/Sulfuric acid.yml | 49 ++++++ .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 39 +++++ .../main/Tetrafluoroethylene.yml | 44 ++++++ .../main/Tetrafluoromethane.yml | 39 +++++ .../main/Tetrahydro-2-methylthiophene.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-pyran.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-thiopyran.yml | 94 ++++++++++++ .../main/Tetrahydro-3-methylthiophene.yml | 94 ++++++++++++ input/reference_sets/main/Tetrahydrofuran.yml | 79 ++++++++++ .../main/Tetrahydrothiophene.yml | 79 ++++++++++ .../main/Tetramethylthiourea.yml | 114 ++++++++++++++ input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thiirane.yml | 49 ++++++ input/reference_sets/main/Thiophene.yml | 59 +++++++ input/reference_sets/main/Thiourea.yml | 54 +++++++ input/reference_sets/main/Toluene.yml | 89 +++++++++++ input/reference_sets/main/Trichloromethyl.yml | 34 +++++ input/reference_sets/main/Trifluoromethyl.yml | 34 +++++ input/reference_sets/main/Trimethylamine.yml | 79 ++++++++++ .../reference_sets/main/Trimethylthiirane.yml | 94 ++++++++++++ input/reference_sets/main/Trioxidane.yml | 39 +++++ input/reference_sets/main/Trioxidanyl.yml | 34 +++++ input/reference_sets/main/Vinoxide.yml | 44 ++++++ input/reference_sets/main/Vinoxy.yml | 44 ++++++ input/reference_sets/main/Vinyl anion.yml | 39 +++++ input/reference_sets/main/Vinyl bromide.yml | 44 ++++++ input/reference_sets/main/Vinyl chloride.yml | 44 ++++++ input/reference_sets/main/Vinyl ether.yml | 69 +++++++++ input/reference_sets/main/Vinyl fluoride.yml | 44 ++++++ input/reference_sets/main/Vinyl.yml | 39 +++++ input/reference_sets/main/Vinylidene.yml | 34 +++++ input/reference_sets/main/Water.yml | 29 ++++ .../main/cis-12-Dichloroethene.yml | 44 ++++++ input/reference_sets/main/cyclohexene.yml | 94 ++++++++++++ input/reference_sets/main/iso-Butane.yml | 84 ++++++++++ input/reference_sets/main/iso-Butyl.yml | 79 ++++++++++ input/reference_sets/main/iso-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/iso-Propyl.yml | 64 ++++++++ input/reference_sets/main/n-Butane.yml | 84 ++++++++++ input/reference_sets/main/n-Butyl.yml | 79 ++++++++++ input/reference_sets/main/n-Heptane.yml | 129 ++++++++++++++++ input/reference_sets/main/n-Hexane.yml | 114 ++++++++++++++ input/reference_sets/main/n-Octane.yml | 144 ++++++++++++++++++ input/reference_sets/main/n-Pentane.yml | 99 ++++++++++++ .../reference_sets/main/n-Propyl benzene.yml | 119 +++++++++++++++ input/reference_sets/main/neo-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/o-Benzyne.yml | 64 ++++++++ input/reference_sets/main/sec-Butyl.yml | 79 ++++++++++ input/reference_sets/main/t-Butyl.yml | 79 ++++++++++ input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 405 files changed, 23045 insertions(+) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 57737d55d8..c7f2ec93a4 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -39,6 +39,40 @@ calculated_data: - N - N - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.014065302533155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.173306 + - -0.659512 + - 0.0 + - - 0.585854 + - 0.187778 + - 0.0 + - - -0.585854 + - -0.187778 + - 0.0 + - - -1.173306 + - 0.659512 + - 0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index c33c5201c8..c0bd45f8f2 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -70,6 +70,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.02387093196444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.183659 + - -0.185726 + - -0.033136 + - - -0.093581 + - 0.469927 + - 0.121289 + - - -1.248889 + - -0.255062 + - -0.086858 + - - 1.376637 + - -0.509004 + - -1.064061 + - - 1.213643 + - -1.068478 + - 0.608585 + - - 1.983178 + - 0.485065 + - 0.281338 + - - -0.118583 + - 1.412398 + - -0.230751 + - - -2.181597 + - 0.28983 + - -0.052717 + - - -1.234142 + - -1.290484 + - 0.227073 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 9c0f0bccba..8e29aa54bc 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -129,6 +129,115 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.916971254963957 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.594438 + - -0.5157 + - -0.006803 + - - 1.281163 + - 0.641505 + - 0.411934 + - - 0.00669 + - 0.153781 + - -0.79309 + - - -1.204398 + - 1.077401 + - -0.629769 + - - -2.039635 + - 0.460116 + - 0.508846 + - - -1.578363 + - -1.011624 + - 0.625342 + - - -0.59558 + - -1.227544 + - -0.532166 + - - 2.863719 + - -0.432311 + - -1.060441 + - - 2.319532 + - -1.545152 + - 0.221221 + - - 3.459774 + - -0.24614 + - 0.597285 + - - 0.451538 + - 0.233388 + - -1.786367 + - - -1.769344 + - 1.060933 + - -1.564771 + - - -0.923002 + - 2.113851 + - -0.441675 + - - -3.105914 + - 0.53745 + - 0.295827 + - - -1.86432 + - 0.98951 + - 1.445266 + - - -2.411053 + - -1.713627 + - 0.582199 + - - -1.071207 + - -1.170983 + - 1.576818 + - - -1.132879 + - -1.536417 + - -1.434464 + - - 0.147937 + - -1.996985 + - -0.324002 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index d976d42d14..40c493cafa 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.667961931448946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.816314 + - -0.554335 + - 0.25576 + - - 0.94112 + - 0.439168 + - -0.491597 + - - -0.710884 + - 0.677558 + - 0.206389 + - - -1.449594 + - -0.929625 + - -0.133776 + - - 1.929737 + - -0.262099 + - 1.300172 + - - 2.80812 + - -0.603892 + - -0.199498 + - - 1.391928 + - -1.559012 + - 0.229484 + - - 0.836632 + - 0.156069 + - -1.541507 + - - 1.391186 + - 1.43311 + - -0.472254 + - - -1.405766 + - -1.159688 + - -1.199104 + - - -0.972243 + - -1.726407 + - 0.435635 + - - -2.494552 + - -0.867439 + - 0.166938 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index 45d1545bf3..a01cfd9aee 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.95885804740395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.779342 + - 0.680455 + - -0.001445 + - - -0.47724 + - -0.038234 + - -0.318087 + - - -0.478965 + - -1.355634 + - 0.214832 + - - 0.730157 + - 0.677598 + - 0.264561 + - - 2.056329 + - 0.032229 + - -0.111712 + - - -1.916124 + - 0.75388 + - 1.07929 + - - -2.634807 + - 0.143756 + - -0.419461 + - - -1.780515 + - 1.687376 + - -0.423308 + - - -0.35435 + - -0.088923 + - -1.410401 + - - -1.227909 + - -1.831966 + - -0.145444 + - - 0.618111 + - 0.699327 + - 1.352852 + - - 0.708557 + - 1.715685 + - -0.078458 + - - 2.193559 + - 0.025339 + - -1.195859 + - - 2.894025 + - 0.576264 + - 0.327251 + - - 2.096928 + - -0.999008 + - 0.238105 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 106ebdd3e2..14dd1a697a 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.8657638737144978 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.039531 + - -0.687298 + - 0.0687 + - - 1.29347 + - 0.607188 + - 0.155111 + - - 0.01437 + - 0.829665 + - -0.124937 + - - -1.015251 + - -0.157473 + - -0.584272 + - - -2.157668 + - -0.305605 + - 0.420955 + - - 2.484245 + - -0.93698 + - 1.03544 + - - 1.409333 + - -1.521456 + - -0.235988 + - - 2.863053 + - -0.608945 + - -0.64603 + - - 1.885275 + - 1.455792 + - 0.487176 + - - -0.35591 + - 1.844056 + - 0.005346 + - - -1.426159 + - 0.183318 + - -1.540108 + - - -0.565971 + - -1.133142 + - -0.773899 + - - -2.635451 + - 0.657278 + - 0.614581 + - - -2.92184 + - -0.990747 + - 0.050037 + - - -1.787502 + - -0.689462 + - 1.373229 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index e8c8f2f6f2..45b83ff63a 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.22258571396947 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.018976 + - -0.61013 + - 0.14889 + - - 1.727293 + - 0.135267 + - 0.455672 + - - 0.850352 + - 0.318241 + - -0.775911 + - - -0.45111 + - 1.069539 + - -0.517306 + - - -1.62109 + - 0.270603 + - 0.611041 + - - -2.09601 + - -1.161227 + - -0.37281 + - - 3.632194 + - -0.726884 + - 1.043668 + - - 3.614836 + - -0.078937 + - -0.597314 + - - 2.810926 + - -1.608162 + - -0.2443 + - - 1.960692 + - 1.118594 + - 0.876907 + - - 1.162225 + - -0.399436 + - 1.222674 + - - 1.408911 + - 0.872589 + - -1.53828 + - - 0.631341 + - -0.658601 + - -1.218594 + - - -0.241004 + - 2.03666 + - -0.054583 + - - -0.969759 + - 1.269791 + - -1.457481 + - - -2.481059 + - -0.853698 + - -1.345944 + - - -1.267156 + - -1.855483 + - -0.508178 + - - -2.889381 + - -1.671146 + - 0.17196 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index ff50e8cb86..4850d1205c 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.892702671152442 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.349845 + - -0.194405 + - 0.085161 + - - 0.751365 + - 0.655839 + - -0.050933 + - - -0.460039 + - -0.260224 + - 0.025499 + - - -1.776719 + - 0.507512 + - -0.037618 + - - -2.992809 + - -0.406582 + - 0.031178 + - - 2.228384 + - -0.941506 + - -1.020221 + - - 0.737187 + - 1.245915 + - -0.968335 + - - 0.747028 + - 1.361823 + - 0.78221 + - - -0.420146 + - -0.981748 + - -0.797075 + - - -0.412549 + - -0.843417 + - 0.949164 + - - -1.810742 + - 1.094261 + - -0.960922 + - - -1.812995 + - 1.228621 + - 0.784952 + - - -2.997315 + - -0.98245 + - 0.959284 + - - -2.996204 + - -1.116726 + - -0.798839 + - - -3.921932 + - 0.163445 + - -0.013157 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 85084e680b..17f0250542 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.815595913085929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.441981 + - -0.573096 + - -1.4e-05 + - - 0.638948 + - 0.718059 + - -4.1e-05 + - - -0.852009 + - 0.556467 + - -1.0e-06 + - - -1.521841 + - -0.585989 + - 5.4e-05 + - - 1.221175 + - -1.176836 + - -0.882422 + - - 2.51135 + - -0.359331 + - -4.6e-05 + - - 1.221215 + - -1.176775 + - 0.882446 + - - 0.915695 + - 1.324459 + - -0.869455 + - - 0.915734 + - 1.32452 + - 0.869319 + - - -1.414441 + - 1.486832 + - -2.1e-05 + - - -2.604384 + - -0.598929 + - 8.0e-05 + - - -1.023014 + - -1.547938 + - 7.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index a5f04da862..6d06a45a5f 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.377257349840306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.574409 + - -0.488009 + - -2.0e-06 + - - 0.54707 + - 0.645486 + - -4.7e-05 + - - -0.829605 + - 0.161063 + - -1.0e-06 + - - -1.9514 + - -0.258547 + - 3.7e-05 + - - 1.455678 + - -1.117199 + - 0.882265 + - - 1.45565 + - -1.117293 + - -0.882199 + - - 2.586181 + - -0.080879 + - -4.0e-05 + - - 0.695145 + - 1.282748 + - 0.875418 + - - 0.695118 + - 1.282656 + - -0.875583 + - - -2.949351 + - -0.625575 + - 7.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index f7ee0e4ca6..9f961bd18a 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -64,6 +64,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.570397544848232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.223638 + - -0.162257 + - -0.008718 + - - -0.093218 + - 0.502893 + - 0.095512 + - - -1.165061 + - -0.337409 + - -0.012163 + - - 1.394371 + - -0.591275 + - -1.00632 + - - 1.303518 + - -0.980744 + - 0.711407 + - - 2.023561 + - 0.551175 + - 0.19023 + - - -0.234699 + - 1.522731 + - -0.251006 + - - -1.976317 + - 0.170983 + - 0.017292 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 79ad25f710..3f0f2a67e7 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.123343349326372 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.061447 + - -5.0e-06 + - 0.024001 + - - -0.620296 + - -1.7e-05 + - -0.034982 + - - 0.172195 + - -1.110943 + - -0.012479 + - - 1.481707 + - -0.708114 + - 0.014243 + - - 1.481709 + - 0.70809 + - 0.014008 + - - 0.172198 + - 1.110914 + - -0.012848 + - - -2.419085 + - 0.000205 + - 1.056103 + - - -2.448182 + - 0.883183 + - -0.482868 + - - -2.44818 + - -0.8834 + - -0.482507 + - - -0.261748 + - -2.097405 + - -0.021268 + - - 2.341589 + - -1.35731 + - 0.021449 + - - 2.341592 + - 1.357287 + - 0.020999 + - - -0.261742 + - 2.097374 + - -0.021965 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 3bcdf0c31e..1949d9ea88 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.332243107015864 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.242516 + - 0.029629 + - 0.035901 + - - 0.752666 + - 0.075197 + - 0.001849 + - - -0.02439 + - 1.151778 + - 0.023999 + - - -1.485582 + - 0.813994 + - -0.086325 + - - -1.506118 + - -0.707875 + - 0.159447 + - - -0.070939 + - -1.183122 + - -0.126515 + - - 2.635915 + - -0.452683 + - -0.8638 + - - 2.674218 + - 1.028263 + - 0.105419 + - - 2.594697 + - -0.558286 + - 0.8882 + - - 0.342777 + - 2.170169 + - 0.070577 + - - -1.863924 + - 1.069051 + - -1.082664 + - - -2.105101 + - 1.35835 + - 0.629739 + - - -2.252215 + - -1.224089 + - -0.444337 + - - -1.74661 + - -0.899371 + - 1.206771 + - - 0.032739 + - -1.593033 + - -1.138177 + - - 0.257228 + - -1.967908 + - 0.560097 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index fc651f3e55..5f868a132a 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -64,6 +64,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.399537792449514 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.26628 + - -0.077644 + - 5.7e-05 + - - -0.125656 + - 0.381422 + - 0.00019 + - - -1.336632 + - -0.100908 + - -2.9e-05 + - - 1.79898 + - 0.284378 + - 0.881719 + - - 1.313752 + - -1.174616 + - -0.000367 + - - 1.799036 + - 0.285061 + - -0.881291 + - - -1.517569 + - -1.178336 + - -0.000444 + - - -2.214858 + - 0.536499 + - 0.000187 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index 32161d0c88..335ff086ef 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.18367448526462 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.703449 + - -0.149617 + - -0.014612 + - - 2.359977 + - 0.564809 + - 0.041397 + - - 1.175346 + - -0.391703 + - -0.026106 + - - -0.172061 + - 0.319704 + - 0.031391 + - - -1.342918 + - -0.647798 + - -0.044403 + - - -2.976682 + - 0.133972 + - 0.083246 + - - 4.533263 + - 0.556933 + - 0.036147 + - - 3.809667 + - -0.849753 + - 0.817279 + - - 3.805962 + - -0.719297 + - -0.941172 + - - 2.290374 + - 1.281125 + - -0.783171 + - - 2.294491 + - 1.152498 + - 0.962221 + - - 1.243201 + - -1.109008 + - 0.799433 + - - 1.239226 + - -0.980758 + - -0.947834 + - - -0.241462 + - 1.035644 + - -0.793929 + - - -0.247334 + - 0.903325 + - 0.952789 + - - -1.310911 + - -1.349331 + - 0.79186 + - - -1.3007 + - -1.240648 + - -0.959122 + - - -2.883287 + - 0.881432 + - -1.024601 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 747c634882..c87f8eeaa4 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.40533776630252 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.935409 + - -0.504152 + - -0.108444 + - - 1.781241 + - 0.413954 + - 0.270739 + - - 0.432865 + - -0.091226 + - -0.227243 + - - -0.722888 + - 0.828994 + - 0.144574 + - - -2.072481 + - 0.330372 + - -0.328721 + - - -2.366149 + - -0.886053 + - 0.335534 + - - 3.888573 + - -0.123046 + - 0.261836 + - - 3.014855 + - -0.605344 + - -1.19348 + - - 2.790898 + - -1.504349 + - 0.306415 + - - 1.742983 + - 0.523236 + - 1.359185 + - - 1.963697 + - 1.416533 + - -0.130016 + - - 0.468653 + - -0.202515 + - -1.317342 + - - 0.242448 + - -1.088092 + - 0.178287 + - - -0.557073 + - 1.822748 + - -0.283859 + - - -0.76118 + - 0.955611 + - 1.230895 + - - -2.048405 + - 0.180485 + - -1.416895 + - - -2.840797 + - 1.082799 + - -0.111001 + - - -3.195809 + - -1.228629 + - 0.003694 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index 9f68de27ac..4d9eb95d7f 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.675362833102492 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.406323 + - -0.074195 + - -0.010527 + - - 1.000239 + - 0.508128 + - 0.072291 + - - -0.070447 + - -0.562821 + - -0.075031 + - - -1.773688 + - 0.04653 + - 0.077502 + - - 3.160648 + - 0.706807 + - 0.09325 + - - 2.5749 + - -0.808276 + - 0.780625 + - - 2.572014 + - -0.573285 + - -0.967974 + - - 0.865071 + - 1.260013 + - -0.710307 + - - 0.859827 + - 1.024297 + - 1.024531 + - - 0.025232 + - -1.306519 + - 0.719039 + - - 0.037027 + - -1.09334 + - -1.022307 + - - -1.749522 + - 0.858535 + - -0.987709 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index f84c4d4bd3..e9fbc05a9d 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.890055701328805 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.535757 + - -0.517186 + - -0.127889 + - - 0.631672 + - 0.635101 + - 0.289385 + - - -0.764425 + - 0.539616 + - -0.291856 + - - -1.389896 + - -0.62411 + - 0.218861 + - - 1.653817 + - -0.546611 + - -1.214036 + - - 2.528326 + - -0.416435 + - 0.313632 + - - 1.116478 + - -1.471758 + - 0.189787 + - - 1.065243 + - 1.587565 + - -0.028341 + - - 0.549805 + - 0.671816 + - 1.378981 + - - -0.703554 + - 0.49628 + - -1.388167 + - - -1.338465 + - 1.435197 + - -0.022739 + - - -2.251304 + - -0.717814 + - -0.18726 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index 514858af31..f90f62aea5 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -64,6 +64,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 67.82955147465833 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.188475 + - -0.153315 + - 0.0 + - - -0.212866 + - 0.385503 + - -1.0e-06 + - - -1.307562 + - -0.32193 + - 1.0e-06 + - - 1.73243 + - 0.198383 + - 0.879598 + - - 1.732429 + - 0.198378 + - -0.879601 + - - 1.192973 + - -1.242199 + - 3.0e-06 + - - -0.305555 + - 1.476032 + - -3.0e-06 + - - -2.371241 + - -0.139641 + - 2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index 8d0cabd32a..62dd1f7dc9 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.89032054287983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.131312 + - -7.4e-05 + - 0.000273 + - - 0.335714 + - 6.5e-05 + - -8.2e-05 + - - 1.570389 + - 8.4e-05 + - -0.000253 + - - -1.550196 + - -0.143307 + - 1.006021 + - - -1.550707 + - 0.942365 + - -0.378449 + - - -1.550542 + - -0.799464 + - -0.626421 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index 61d1bfbca4..1ff08d716e 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.40919666346312 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.128175 + - -0.030835 + - -0.000128 + - - -0.31193 + - 0.131217 + - -0.001845 + - - -1.549124 + - -0.06391 + - 0.001144 + - - 1.575094 + - 0.42134 + - 0.886499 + - - 1.36529 + - -1.098885 + - 0.014108 + - - 1.574536 + - 0.397426 + - -0.898826 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index 831e4f0cfe..f599697a34 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.604238539665577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2e-05 + - 1.728893 + - -0.145218 + - - -7.0e-06 + - 0.333306 + - 0.427167 + - - 1.464087 + - -0.559628 + - -0.066295 + - - -1.464008 + - -0.55967 + - -0.066494 + - - -0.888225 + - 2.262225 + - 0.194073 + - - 0.888188 + - 2.26225 + - 0.194193 + - - 8.6e-05 + - 1.694766 + - -1.233835 + - - -8.1e-05 + - 0.331312 + - 1.512247 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 0107efbd90..61aee31208 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -51,6 +51,50 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.699123734069732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -1.739338 + - 0.0 + - - -2.0e-06 + - -0.420207 + - 0.0 + - - -1.448518 + - 0.515716 + - 0.0 + - - 1.448523 + - 0.515702 + - 0.0 + - - 0.931947 + - -2.285589 + - 0.0 + - - -0.93197 + - -2.28558 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index a8c6aef120..eb9ae2e191 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -121.2016879850756 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.367828 + - 1.0e-06 + - 0.092095 + - - 0.065762 + - 6.0e-06 + - -0.354044 + - - 0.713045 + - -1.094826 + - 0.132627 + - - 0.713107 + - 1.094703 + - 0.132847 + - - -1.410194 + - -0.000107 + - 1.18103 + - - -1.871873 + - -0.887368 + - -0.289264 + - - -1.871824 + - 0.887475 + - -0.289086 + - - 0.192161 + - 0.000111 + - -1.440291 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index c838853728..d6179ed90c 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -51,6 +51,50 @@ calculated_data: - F - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.72753626607705 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.377898 + - - 0.0 + - 0.0 + - 0.064309 + - - 1.073917 + - 0.0 + - -0.692635 + - - -1.073917 + - 0.0 + - -0.692635 + - - 0.936064 + - 0.0 + - 1.912091 + - - -0.936064 + - 0.0 + - 1.912091 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index f89a472abd..f9c50a1e54 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -86.12186807889181 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.544335 + - 1.795632 + - 0.00735 + - - 0.007341 + - 0.399979 + - 0.233701 + - - -1.311067 + - 0.377601 + - -0.18448 + - - -1.987899 + - -0.82384 + - 0.103731 + - - 0.728269 + - -0.564744 + - -0.501658 + - - 1.87819 + - -1.046085 + - 0.139579 + - - -0.022994 + - 2.517305 + - 0.59456 + - - 0.456914 + - 2.045233 + - -1.049916 + - - 1.592726 + - 1.854207 + - 0.301427 + - - 0.065442 + - 0.125426 + - 1.304196 + - - -3.025738 + - -0.681695 + - -0.191781 + - - -1.949674 + - -1.047621 + - 1.177812 + - - -1.563747 + - -1.664749 + - -0.449567 + - - 2.29566 + - -1.828225 + - -0.492455 + - - 2.637143 + - -0.265649 + - 0.273773 + - - 1.641753 + - -1.473049 + - 1.123162 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 1966e7b3fa..f6dbc09694 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.287534772779857 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.002173 + - 0.003042 + - 1.76161 + - - -0.000292 + - 0.000462 + - 0.248751 + - - -0.959001 + - 1.370226 + - -0.368727 + - - 1.667238 + - 0.144931 + - -0.363342 + - - -0.706917 + - -1.51672 + - -0.3636 + - - -1.025769 + - -0.08539 + - 2.122266 + - - 0.431814 + - 0.934275 + - 2.122312 + - - 0.586103 + - -0.83788 + - 2.125519 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index cfd979094c..d022af7b4f 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.89907251463427 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.929256 + - -0.213862 + - -0.000198 + - - 0.688713 + - 0.175348 + - 9.5e-05 + - - -0.553513 + - 0.558803 + - 0.000383 + - - -1.735341 + - -0.368317 + - 3.0e-06 + - - 2.465061 + - -0.380076 + - -0.927745 + - - 2.465206 + - -0.381017 + - 0.927095 + - - -0.756244 + - 1.626423 + - 0.000938 + - - -1.418325 + - -1.410256 + - -0.000556 + - - -2.359195 + - -0.196476 + - 0.88012 + - - -2.359332 + - -0.195572 + - -0.87984 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index fd3aa0d7c9..fc98f82cb4 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.41647034188575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.53019 + - 0.090898 + - -0.251314 + - - 1.230735 + - 0.7014 + - 0.255198 + - - -0.027777 + - -0.033069 + - -0.215297 + - - -0.104653 + - -1.435721 + - 0.186211 + - - -1.29313 + - 0.677841 + - 0.275317 + - - -2.546781 + - 0.132114 + - -0.212582 + - - 2.666551 + - -0.92665 + - 0.120628 + - - 3.393245 + - 0.67412 + - 0.072438 + - - 2.544957 + - 0.052739 + - -1.343575 + - - 1.168944 + - 1.744261 + - -0.070702 + - - 1.234457 + - 0.72179 + - 1.35132 + - - -0.04413 + - -0.022251 + - -1.312103 + - - 0.058545 + - -1.52623 + - 1.182518 + - - 0.590448 + - -1.997011 + - -0.285048 + - - -1.241464 + - 1.736069 + - 0.007615 + - - -1.303541 + - 0.638863 + - 1.371437 + - - -2.520464 + - -0.875193 + - -0.10237 + - - -2.639673 + - 0.309922 + - -1.204661 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index d9a324569a..879ed13725 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.49138378057529 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.757883 + - -0.71241 + - 0.00517 + - - -0.475385 + - 0.036184 + - -0.319374 + - - -0.529617 + - 1.382461 + - 0.23174 + - - 0.738708 + - -0.672573 + - 0.267772 + - - 1.967689 + - 0.020236 + - -0.105294 + - - -1.891752 + - -0.77692 + - 1.086871 + - - -1.740828 + - -1.722068 + - -0.410832 + - - -2.624748 + - -0.193816 + - -0.409291 + - - -0.348881 + - 0.038903 + - -1.416324 + - - -1.209622 + - 1.949544 + - -0.255901 + - - 0.38 + - 1.815969 + - 0.127515 + - - 0.650481 + - -0.644933 + - 1.356846 + - - 0.719955 + - -1.726516 + - -0.041521 + - - 2.203184 + - -0.162393 + - -1.071828 + - - 2.747103 + - -0.285115 + - 0.459059 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index 90467bbbb1..705a46efc3 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.028917893214302 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.490051 + - -0.575271 + - 5.1e-05 + - - -2.160157 + - 0.066467 + - 5.2e-05 + - - 0.490051 + - 0.575271 + - 5.1e-05 + - - 2.160157 + - -0.066467 + - 5.2e-05 + - - -0.377002 + - -1.191599 + - 0.888215 + - - -0.377002 + - -1.191599 + - -0.888113 + - - 0.377002 + - 1.191599 + - -0.888113 + - - 0.377002 + - 1.191599 + - 0.888215 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index cf99a9076a..cc206d84d7 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -39,6 +39,40 @@ calculated_data: - C - C - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.9220124937203034 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - -0.003351 + - 1.869051 + - - -4.0e-06 + - 0.003359 + - 0.590805 + - - -4.0e-06 + - 0.003356 + - -0.590805 + - - 4.0e-06 + - -0.003365 + - -1.869051 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index a9cb7fd9c6..d616e67b57 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.2219565500057 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.682636 + - -0.313103 + - 0.505131 + - - 1.443278 + - 0.164103 + - -0.542489 + - - -0.682636 + - 0.313103 + - 0.505131 + - - -1.443278 + - -0.164103 + - -0.542489 + - - 0.60701 + - -1.398363 + - 0.404624 + - - 1.194848 + - -0.067054 + - 1.440025 + - - -0.60701 + - 1.398363 + - 0.404624 + - - -1.194848 + - 0.067054 + - 1.440025 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index d76a5b9a56..b9791b9080 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -76.6758590504283 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.962329 + - -0.116851 + - 0.00027 + - - 1.711482 + - 0.513805 + - 0.000228 + - - 0.644292 + - -0.39614 + - 0.000286 + - - -0.644309 + - 0.39612 + - 0.000236 + - - -1.711498 + - -0.513824 + - 0.000295 + - - -2.962346 + - 0.11683 + - 0.000258 + - - 3.094897 + - -0.745663 + - -0.890054 + - - 3.094898 + - -0.745541 + - 0.890681 + - - 3.723386 + - 0.662078 + - 0.000216 + - - 0.68011 + - -1.043584 + - 0.887435 + - - 0.68011 + - -1.043698 + - -0.886779 + - - -0.680127 + - 1.043565 + - -0.886912 + - - -0.680126 + - 1.043678 + - 0.887302 + - - -3.723402 + - -0.662099 + - 0.000309 + - - -3.094913 + - 0.745638 + - 0.890586 + - - -3.094916 + - 0.745526 + - -0.890149 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index a11ae7efda..9593f9e631 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.7034793666080468 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.777493 + - -0.431364 + - 0.098059 + - - 0.674741 + - 0.936433 + - -0.351622 + - - -0.674703 + - 0.936351 + - 0.351504 + - - -1.77733 + - -0.431521 + - -0.098256 + - - 1.136388 + - -1.384254 + - -0.591114 + - - 1.22351 + - 1.837954 + - -0.071008 + - - 0.5477 + - 0.951466 + - -1.433403 + - - -0.547663 + - 0.951333 + - 1.433286 + - - -1.223554 + - 1.837838 + - 0.070942 + - - -1.136137 + - -1.384392 + - 0.590861 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index f58cb134c4..f47e38bf79 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.23327535843549 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.233188 + - 0.022307 + - 0.0 + - - 0.11393 + - -0.001773 + - 0.0 + - - 1.379543 + - -0.145339 + - 0.0 + - - -1.801294 + - 0.023365 + - -0.925895 + - - -1.801294 + - 0.023365 + - 0.925895 + - - 2.022147 + - 0.737479 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 411d247b2f..2798a87499 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 82.46145413795307 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.308186 + - -2.0e-05 + - 4.0e-06 + - - 1.679227 + - -1.2e-05 + - 2.0e-06 + - - 0.722774 + - 1.451192 + - 1.0e-06 + - - -0.849474 + - 0.696844 + - -1.0e-06 + - - -2.049116 + - 1.397892 + - -3.0e-06 + - - -3.240436 + - 0.695476 + - -5.0e-06 + - - -3.240444 + - -0.695443 + - -5.0e-06 + - - -2.049132 + - -1.397872 + - -4.0e-06 + - - -0.849482 + - -0.696838 + - -2.0e-06 + - - 0.722757 + - -1.451204 + - 0.0 + - - -2.048908 + - 2.480235 + - -2.0e-06 + - - -4.177937 + - 1.235511 + - -6.0e-06 + - - -4.177951 + - -1.235466 + - -7.0e-06 + - - -2.048937 + - -2.480215 + - -4.0e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index da1790e7ea..4544b2e695 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.752399337436245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.835017 + - -0.112366 + - 0.0 + - - 0.608829 + - 0.399888 + - 0.0 + - - -0.608831 + - -0.3999 + - 0.0 + - - -1.835018 + - 0.112353 + - 0.0 + - - 2.713565 + - 0.519337 + - 0.0 + - - 1.997741 + - -1.184552 + - 0.0 + - - 0.477973 + - 1.478637 + - 0.0 + - - -0.477974 + - -1.47865 + - 0.0 + - - -2.713566 + - -0.51935 + - 0.0 + - - -1.997743 + - 1.184539 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index 170775cc8d..bac00393b2 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -51,6 +51,50 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 125.465632409859 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.886172 + - - 0.0 + - 0.0 + - 0.686274 + - - 0.0 + - 0.0 + - -0.686274 + - - 0.0 + - 0.0 + - -1.886172 + - - 0.0 + - 0.0 + - 2.949876 + - - 0.0 + - 0.0 + - -2.949876 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index b36e2e0e0d..b0f15bdff6 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.64501184279248 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.303132 + - 4.7e-05 + - -2.1e-05 + - - 0.678586 + - 1.4e-05 + - -5.0e-06 + - - -0.274888 + - 1.458778 + - 0.06328 + - - -1.874544 + - 0.695201 + - -0.304131 + - - -1.874509 + - -0.695278 + - 0.304175 + - - -0.27483 + - -1.45879 + - -0.063271 + - - -2.657473 + - 1.318899 + - 0.126878 + - - -2.00669 + - 0.653644 + - -1.385495 + - - -2.657421 + - -1.319008 + - -0.126817 + - - -2.006634 + - -0.653727 + - 1.385542 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index 0e28d78744..ebfbdce935 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.163344996987301 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.989256 + - -0.639763 + - 0.198507 + - - -1.014016 + - 0.513917 + - -0.812608 + - - -0.002302 + - 1.35627 + - -0.048279 + - - 1.014217 + - 0.574954 + - 0.774091 + - - 2.065938 + - -0.561174 + - -0.178851 + - - -2.548783 + - 0.277022 + - 0.999878 + - - -0.503058 + - -0.122878 + - -1.536608 + - - -1.69258 + - 1.155709 + - -1.372796 + - - -0.534715 + - 2.034899 + - 0.626668 + - - 0.525546 + - 1.981829 + - -0.773992 + - - 0.524577 + - 0.006948 + - 1.563412 + - - 1.707839 + - 1.266923 + - 1.251883 + - - 1.179083 + - -1.559953 + - -0.278995 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index e73f74d674..a5a2f190d9 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.123925370672616 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.222622 + - 0.602664 + - 0.0 + - - 0.084337 + - 1.284062 + - 0.0 + - - -1.133283 + - 0.757382 + - 0.0 + - - -1.154294 + - -0.569083 + - 0.0 + - - -0.089316 + - -1.360181 + - 0.0 + - - 1.069976 + - -0.715155 + - 0.0 + - - 0.155468 + - 2.367186 + - 0.0 + - - -2.127842 + - -1.049102 + - 0.0 + - - 1.972386 + - -1.318374 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index 3cf38cf1e6..659ea54207 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.064549391627068 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.518314 + - 0.497051 + - 0.27926 + - - -1.230999 + - 0.142819 + - -0.955673 + - - -0.360618 + - -1.074496 + - -0.668454 + - - 0.360321 + - -1.069635 + - 0.675918 + - - 1.230693 + - 0.14973 + - 0.95433 + - - 2.518006 + - 0.495036 + - -0.28313 + - - -3.168042 + - -0.669975 + - 0.172546 + - - -1.700487 + - 0.044857 + - -1.933685 + - - -0.627697 + - 1.051723 + - -0.98935 + - - 0.374867 + - -1.143684 + - -1.474687 + - - -0.976577 + - -1.976166 + - -0.728241 + - - 0.976286 + - -1.970844 + - 0.742221 + - - -0.375164 + - -1.132998 + - 1.48263 + - - 0.627384 + - 1.05885 + - 0.981436 + - - 1.700181 + - 0.058844 + - 1.933025 + - - 3.167743 + - -0.671184 + - -0.167983 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index 361aca653f..e9bcadad8b 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.72542013337158 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.702804 + - 2.0e-06 + - 0.0 + - - 1.362043 + - 1.0e-06 + - 0.0 + - - 0.69312 + - 1.208253 + - 0.0 + - - -0.693122 + - 1.208252 + - 0.0 + - - -1.362043 + - -1.0e-06 + - 0.0 + - - -2.702804 + - -2.0e-06 + - 0.0 + - - -0.69312 + - -1.208253 + - 0.0 + - - 0.693122 + - -1.208252 + - 0.0 + - - 1.253769 + - 2.132911 + - 0.0 + - - -1.253772 + - 2.132909 + - 0.0 + - - -1.253769 + - -2.132911 + - 0.0 + - - 1.253772 + - -2.132909 + - 0.0 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 808513e3ea..0308c01124 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.76987608720944 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.00052 + - -1.377468 + - -0.280946 + - - -1.161702 + - -0.733247 + - 0.195595 + - - -1.162262 + - 0.732363 + - -0.195581 + - - -0.000524 + - 1.377468 + - 0.280946 + - - 1.161699 + - 0.733247 + - -0.195595 + - - 1.162259 + - -0.732363 + - 0.195581 + - - -1.216529 + - -0.820926 + - 1.29005 + - - -2.016335 + - -1.250769 + - -0.241518 + - - -1.217168 + - 0.820001 + - -1.290036 + - - -2.017284 + - 1.249235 + - 0.241542 + - - 1.216525 + - 0.820926 + - -1.29005 + - - 2.016332 + - 1.250769 + - 0.241518 + - - 1.217165 + - -0.82 + - 1.290036 + - - 2.01728 + - -1.249235 + - -0.241542 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index fd66099aa0..c75a818c87 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.79067269957973 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.851013 + - -0.59625 + - -0.011948 + - - 1.919991 + - 0.335762 + - 0.117269 + - - 0.566087 + - 0.294614 + - -0.518404 + - - -0.566086 + - 0.294534 + - 0.518457 + - - -1.919989 + - 0.335792 + - -0.117211 + - - -2.851016 + - -0.596236 + - 0.011855 + - - 2.686041 + - -1.47885 + - -0.620889 + - - 3.8111 + - -0.51149 + - 0.481455 + - - 2.125307 + - 1.203546 + - 0.740582 + - - 0.445417 + - 1.167789 + - -1.169257 + - - 0.477608 + - -0.589411 + - -1.154543 + - - -0.477612 + - -0.589593 + - 1.154454 + - - -0.445411 + - 1.167605 + - 1.169449 + - - -2.125301 + - 1.203677 + - -0.740383 + - - -3.811102 + - -0.511391 + - -0.481536 + - - -2.68605 + - -1.478935 + - 0.620654 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index c51a6c26f6..2b18169855 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.96454390857048 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.43735 + - -1.096732 + - 0.0 + - - -1.113121 + - 0.030378 + - 0.0 + - - -0.354179 + - 1.154948 + - 0.0 + - - 0.867617 + - 0.677522 + - 0.0 + - - 0.833806 + - -0.662098 + - 0.0 + - - -2.191077 + - 0.044305 + - 0.0 + - - 1.782032 + - 1.249193 + - 0.0 + - - 1.592746 + - -1.319272 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index d90c437029..6ea1e5b502 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.45862624181458 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.994427 + - 0.513172 + - 0.0 + - - -0.102569 + - 1.220551 + - 0.0 + - - -1.124095 + - 0.307039 + - 0.0 + - - -0.629994 + - -0.962923 + - 0.0 + - - 0.732828 + - -0.817541 + - 0.0 + - - 1.99959 + - 0.904661 + - 0.0 + - - -2.156625 + - 0.615569 + - 0.0 + - - -1.106603 + - -1.927381 + - 0.0 + - - 1.40992 + - -1.557362 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 5aae014c3a..2118356c93 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.11857634249387 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.999753 + - 0.408417 + - 0.0 + - - -0.080018 + - 1.194253 + - 0.0 + - - -1.09977 + - 0.353271 + - 0.0 + - - -0.670472 + - -0.986666 + - 0.0 + - - 0.699247 + - -0.905645 + - 0.0 + - - 1.910158 + - 0.829409 + - 0.0 + - - -2.107846 + - 0.736295 + - 0.0 + - - -1.271395 + - -1.879182 + - 0.0 + - - 1.463781 + - -1.664275 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index 8e7c3bcd87..941a0b1e21 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.053016740532463 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.935091 + - -1.497255 + - 0.259074 + - - -0.714028 + - -0.126964 + - -0.365318 + - - -1.909036 + - 0.790805 + - -0.139979 + - - 0.755958 + - 0.724106 + - 0.292632 + - - 2.07256 + - -0.36644 + - -0.27217 + - - -0.093204 + - -2.16703 + - 0.081489 + - - -1.078156 + - -1.407082 + - 1.337602 + - - -1.825438 + - -1.965267 + - -0.169062 + - - -0.553833 + - -0.240839 + - -1.441176 + - - -2.073837 + - 0.956332 + - 0.927198 + - - -1.763212 + - 1.759864 + - -0.618089 + - - -2.811564 + - 0.335359 + - -0.552336 + - - 3.013698 + - 0.133962 + - -0.048112 + - - 2.059046 + - -1.32642 + - 0.242771 + - - 2.010786 + - -0.524469 + - -1.349625 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index ce3b0065e2..a84281f0c6 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.72876864978671 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.073638 + - -0.108164 + - 0.021496 + - - -0.509694 + - 0.994874 + - -0.286801 + - - -1.736713 + - 0.38182 + - 0.353029 + - - -2.104807 + - -0.846914 + - -0.214407 + - - -0.617489 + - 1.064479 + - -1.366043 + - - -0.285614 + - 1.971767 + - 0.134653 + - - -2.574366 + - 1.062738 + - 0.181095 + - - -1.588778 + - 0.300285 + - 1.436442 + - - -1.382022 + - -1.466632 + - -0.083621 + isotopes: + - 79 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Br + - C + - C + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index 0af662a012..5cc45242c4 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.159044610426015 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.221974 + - 1.54899 + - 0.013685 + - - 0.241785 + - 0.43231 + - 0.345254 + - - 0.96611 + - -1.212106 + - 0.007807 + - - -1.110467 + - 0.640732 + - -0.336142 + - - -2.206487 + - -0.311152 + - 0.117316 + - - 2.175693 + - 1.401678 + - 0.519116 + - - 1.410407 + - 1.587531 + - -1.062101 + - - 0.812222 + - 2.51606 + - 0.315977 + - - 0.086699 + - 0.405218 + - 1.428035 + - - 1.176088 + - -1.014794 + - -1.301946 + - - -0.971967 + - 0.566056 + - -1.419699 + - - -1.421479 + - 1.67199 + - -0.138329 + - - -2.379817 + - -0.221619 + - 1.19249 + - - -1.939292 + - -1.34701 + - -0.093448 + - - -3.146044 + - -0.090353 + - -0.391072 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index b83b428b2a..564c265c20 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.65301709724284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.056553 + - -0.000414 + - -0.000267 + - - 0.599296 + - -0.000156 + - -0.000272 + - - -0.599203 + - 8.1e-05 + - -0.000242 + - - -2.05646 + - 0.000415 + - -0.000174 + - - 2.44604 + - 0.8741 + - -0.524221 + - - 2.445744 + - -0.891539 + - -0.495669 + - - 2.445866 + - 0.016005 + - 1.019123 + - - -2.445612 + - 0.863886 + - -0.542375 + - - -2.445723 + - 0.038412 + - 1.018661 + - - -2.44604 + - -0.900764 + - -0.476725 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index a2e9f27668..5bd0a845ed 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -51,6 +51,50 @@ calculated_data: - C - C - N + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.5853072523437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 3.122674 + - - 0.0 + - 0.0 + - 1.972253 + - - 0.0 + - 0.0 + - 0.600231 + - - 0.0 + - 0.0 + - -0.600231 + - - 0.0 + - 0.0 + - -1.972253 + - - 0.0 + - 0.0 + - -3.122674 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 66dbcf93e4..f9f98ae497 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.08769952680767 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.337888 + - 1.445407 + - -0.009301 + - - 0.272468 + - 0.432745 + - 0.357174 + - - 0.870852 + - -1.227618 + - -0.059208 + - - -1.059456 + - 0.69821 + - -0.325158 + - - -2.192933 + - -0.214287 + - 0.117243 + - - 1.50576 + - 1.454296 + - -1.087308 + - - 2.2818 + - 1.22169 + - 0.485948 + - - 1.013042 + - 2.442362 + - 0.29783 + - - 0.135301 + - 0.403013 + - 1.438551 + - - -0.917608 + - 0.633586 + - -1.407365 + - - -1.320543 + - 1.73875 + - -0.10527 + - - -2.351323 + - -0.146982 + - 1.196056 + - - -3.125202 + - 0.063849 + - -0.375613 + - - -1.97796 + - -1.254746 + - -0.126631 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index bf7ea0f342..38c084800b 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.255112082179735 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.415246 + - -0.27413 + - -0.066374 + - - 0.098926 + - 0.897597 + - 0.285147 + - - -1.204467 + - 0.443183 + - -0.335978 + - - -1.683632 + - -0.757892 + - 0.208452 + - - 0.413886 + - 1.85813 + - -0.117717 + - - 0.017459 + - 0.955517 + - 1.368263 + - - -1.960338 + - 1.203402 + - -0.125173 + - - -1.088542 + - 0.376058 + - -1.424447 + - - -1.021246 + - -1.4375 + - 0.058966 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index 258de1393b..489cae2582 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -64,6 +64,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.2909136709420537 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.229746 + - -0.273661 + - 0.01459 + - - -0.010321 + - 0.533225 + - -0.026015 + - - -1.187642 + - -0.252098 + - -0.051199 + - - 1.269939 + - -1.214851 + - -0.518552 + - - 2.141441 + - 0.130953 + - 0.432729 + - - -0.050959 + - 1.13652 + - -0.942833 + - - -0.02739 + - 1.245524 + - 0.810539 + - - -1.155393 + - -0.856014 + - 0.692927 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index b699367a63..34e5c37bc4 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.97596673637478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.622955 + - -1.444424 + - -0.102404 + - - -0.418041 + - 0.006054 + - 0.31652 + - - 0.690845 + - 0.598639 + - -0.334095 + - - 1.941368 + - 0.122141 + - 0.078978 + - - -1.622822 + - 0.864679 + - -0.014429 + - - -0.760105 + - -1.504563 + - -1.184096 + - - 0.224424 + - -2.07259 + - 0.174657 + - - -1.510314 + - -1.854435 + - 0.382873 + - - -0.241982 + - 0.03886 + - 1.403033 + - - 2.046771 + - 0.167397 + - 1.171565 + - - 2.696571 + - 0.764679 + - -0.372257 + - - 2.126299 + - -0.909094 + - -0.244263 + - - -2.512064 + - 0.490409 + - 0.49497 + - - -1.80836 + - 0.851965 + - -1.090241 + - - -1.450953 + - 1.896261 + - 0.292615 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index 74c0987282..f9c8b3e0db 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.067909918535516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.980518 + - -1.345909 + - 0.078105 + - - 1.442887 + - -0.057441 + - -0.531761 + - - 0.556372 + - 0.769898 + - 0.400897 + - - 0.126828 + - 2.070682 + - -0.268493 + - - -0.641657 + - -0.009051 + - 0.953598 + - - -1.832854 + - -0.642042 + - -0.268836 + - - 1.18362 + - -2.061815 + - 0.291797 + - - 2.506047 + - -1.148378 + - 1.015695 + - - 2.681865 + - -1.834628 + - -0.599518 + - - 0.884874 + - -0.282266 + - -1.446058 + - - 2.283005 + - 0.570575 + - -0.840636 + - - 1.159473 + - 1.025754 + - 1.281864 + - - -0.449127 + - 2.697435 + - 0.415789 + - - -0.494433 + - 1.86871 + - -1.14328 + - - 0.997016 + - 2.642385 + - -0.596051 + - - -1.238195 + - 0.644994 + - 1.591898 + - - -0.315544 + - -0.841516 + - 1.575651 + - - -1.068352 + - -1.625487 + - -0.760114 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 92c4e40c55..4ff802d31d 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.54942654933296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.721081 + - -0.783273 + - 0.00653 + - - -0.46028 + - 0.001863 + - -0.340456 + - - -0.585019 + - 1.455689 + - 0.101731 + - - 0.769951 + - -0.680709 + - 0.272335 + - - 2.071482 + - -0.118568 + - -0.049989 + - - -1.650094 + - -1.819684 + - -0.330457 + - - -2.604798 + - -0.339116 + - -0.455286 + - - -1.882363 + - -0.794646 + - 1.088367 + - - -0.334921 + - -0.015041 + - -1.430384 + - - -1.462611 + - 1.92826 + - -0.343348 + - - -0.68823 + - 1.518958 + - 1.189331 + - - 0.286426 + - 2.045243 + - -0.18942 + - - 0.775159 + - -1.731193 + - -0.032978 + - - 0.665544 + - -0.681406 + - 1.362842 + - - 2.164877 + - 0.820853 + - 0.310505 + - - 2.205489 + - -0.072134 + - -1.051737 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index 79c1642410..7ac55e643f 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.14422895534451 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.999023 + - -1.45931 + - -0.096107 + - - -0.877957 + - -0.002135 + - 0.333863 + - - -2.160569 + - 0.765232 + - 0.018336 + - - 0.307085 + - 0.699907 + - -0.329231 + - - 1.956511 + - 0.082329 + - 0.115049 + - - -1.872243 + - -1.926438 + - 0.362354 + - - -1.112981 + - -1.53374 + - -1.181965 + - - -0.122748 + - -2.038971 + - 0.196807 + - - -0.714167 + 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ScalarQuantity + units: kcal/mol + value: -62.531788888969004 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.693638 + - 0.798836 + - 0.008156 + - - -0.446318 + - -0.007598 + - -0.338327 + - - -0.569893 + - -1.452933 + - 0.131232 + - - 0.784621 + - 0.661849 + - 0.250107 + - - 1.941915 + - -0.023356 + - -0.189461 + - - -1.6265 + - 1.824264 + - -0.361662 + - - -2.583214 + - 0.342516 + - -0.428898 + - - -1.842145 + - 0.840211 + - 1.091058 + - - -0.31992 + - -0.005685 + - -1.425952 + - - 0.326839 + - -2.021834 + - -0.111987 + - - -0.71434 + - -1.492244 + - 1.215212 + - - -1.426467 + - -1.94158 + - -0.337233 + - - 0.71377 + - 0.644396 + - 1.347584 + - - 0.814556 + - 1.712724 + - -0.066507 + - - 2.71105 + - 0.371344 + - 0.220753 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 52483f5204..2f8535a517 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.047600881248496 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.460605 + - -1.520632 + - -0.190204 + - - -0.429626 + - -0.008256 + - 0.030019 + - - -0.491802 + - 0.234789 + - 1.470766 + - - -1.647854 + - 0.635469 + - -0.622054 + - - 0.845646 + - 0.589117 + - -0.598097 + - - 2.052195 + - 0.055009 + - 0.022313 + - - -1.393472 + - -1.933072 + - 0.19441 + - - 0.358243 + - -2.00855 + - 0.342764 + - - 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b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.650668621785247 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.796954 + - 0.924545 + - 1.260793 + - - 0.663707 + - 0.082714 + - -0.005795 + - - -0.918097 + - -0.853904 + - -0.013079 + - - -2.168886 + - 0.440288 + - 0.012488 + - - 1.743793 + - -0.99912 + - -0.027329 + - - 0.785636 + - 0.963163 + - -1.247013 + - - 1.775385 + - 1.412736 + - 1.279784 + - - 0.040081 + - 1.709267 + - 1.304463 + - - 0.702792 + - 0.3052 + - 2.153366 + - - -3.130289 + - -0.072144 + - 0.008936 + - - -2.116163 + - 1.076547 + - -0.870344 + - - -2.108113 + - 1.049077 + - 0.913977 + - - 2.731009 + - -0.531051 + - -0.024576 + - - 1.671165 + - -1.64646 + - 0.848313 + - - 1.663176 + - -1.619201 + - 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coords: + class: np_array + object: + - - -0.123185 + - -0.842627 + - -1.452633 + - - -0.244402 + - -0.386814 + - 0.001403 + - - -0.9461 + - 1.31603 + - -0.071772 + - - -1.20877 + - -1.303213 + - 0.751164 + - - 1.118917 + - -0.395893 + - 0.711952 + - - 2.238952 + - 0.387392 + - 0.043414 + - - 0.478893 + - -0.15524 + - -2.047309 + - - 0.35136 + - -1.826426 + - -1.486981 + - - -1.106862 + - -0.922327 + - -1.917462 + - - -1.071988 + - 1.49082 + - 1.250991 + - - -0.834505 + - -2.330949 + - 0.736042 + - - -2.198281 + - -1.288475 + - 0.29412 + - - -1.309789 + - -0.999015 + - 1.794958 + - - 1.421854 + - -1.444684 + - 0.809977 + - - 0.973071 + - -0.026299 + - 1.731267 + - - 1.947582 + - 1.425691 + - -0.120298 + - - 2.513797 + - -0.044479 + - -0.920165 + - - 3.13103 + - 0.379884 + - 0.671203 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index 2db1cd9722..a46d868bda 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.589212984232034 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.253038 + - -0.802473 + - 0.334829 + - - 4.2e-05 + - -0.004688 + - -0.018191 + - - 0.001234 + - 0.195827 + - -1.471382 + - - 0.003816 + - 1.321983 + - 0.751822 + - - 1.247916 + - -0.81016 + - 0.335818 + - - -1.264724 + - -1.748581 + - -0.207464 + - - -2.154972 + - -0.245302 + - 0.067446 + - - -1.293715 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LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.729766990913014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.836574 + - 0.722667 + - 1.253044 + - - 0.341434 + - 0.005156 + - 0.000111 + - - -1.498308 + - -0.074501 + - 0.000201 + - - 0.836637 + - 0.718402 + - -1.255229 + - - 0.812003 + - -1.448873 + - 0.002595 + - - 0.491053 + - 1.757903 + - 1.276479 + - - 0.482345 + - 0.224667 + - 2.155834 + - - 1.930322 + - 0.732812 + - 1.268671 + - - -1.715183 + - 1.247932 + - -0.002051 + - - 0.482454 + - 0.217335 + - -2.156338 + - - 0.491115 + - 1.753552 + - -1.282202 + - - 1.930385 + - 0.728496 + - -1.270835 + - - 0.45832 + - -1.978087 + - 0.889006 + - - 1.904016 + - -1.47761 + - 0.002671 + - - 0.458365 + - -1.981098 + - -0.882029 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index 4d71d41057..f5eb47d908 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.95967424743486 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.994768 + - 0.036973 + - 0.000136 + - - 0.550648 + - 0.01631 + - -5.7e-05 + - - -0.189039 + - 1.104916 + - 0.001064 + - - -1.405654 + - 0.593059 + - 0.000359 + - - -1.397013 + - -0.750263 + - -0.001127 + - - -0.143364 + - -1.097984 + - -0.001369 + - - 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a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.951340846567414 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.085737 + - 1.263166 + - -0.111863 + - - 0.399442 + - -1.9e-05 + - 0.389015 + - - 1.085683 + - -1.263256 + - -0.111805 + - - -1.388817 + - 1.0e-05 + - 0.016611 + - - 0.601601 + - 2.158364 + - 0.276855 + - - 1.057278 + - 1.308142 + - -1.203326 + - - 2.134504 + - 1.271968 + - 0.196039 + - - 0.411464 + - 6.0e-06 + - 1.481945 + - - 0.601509 + - -2.158416 + - 0.276954 + - - 1.057223 + - -1.30828 + - -1.203266 + - - 2.13445 + - -1.272089 + - 0.196098 + - - -1.26605 + - -2.5e-05 + - -1.318739 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index 3d7f8e01d1..b1708277bc 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.7802065068974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.179919 + - -0.791829 + - 0.102435 + - - 0.002486 + - 0.044955 + - -0.361834 + - - -0.065112 + - 1.364492 + - 0.160577 + - - 1.328222 + - -0.533256 + - 0.089168 + - - -1.192882 + - -0.852613 + - 1.192587 + - - -2.125042 + - -0.35393 + - -0.229005 + - - -1.122776 + - -1.803889 + - -0.302983 + - - -0.005713 + - 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class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 5d02add0b6..d921ce349f 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.728471546319305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.054581 + - -1.25561 + - 0.214206 + - - -1.372688 + - -0.576043 + - -0.171918 + - - -1.169143 + - 0.898281 + - 0.048466 + - - 0.101187 + - 1.277315 + - 0.086002 + - - 1.269186 + - -0.025542 + - -0.052686 + - - 0.155946 + - -2.144598 + - -0.37614 + - - -0.052345 + - -1.524752 + - 1.271082 + - - -2.19947 + - -0.979419 + - 0.415239 + - - -1.60951 + - -0.75639 + - -1.22713 + - - -1.996076 + - 1.593803 + - 0.096965 + - - 0.460266 + - 2.29315 + - 0.168751 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index b6e276fcac..29bbbd65cf 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -135,6 +135,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.05712907857268 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.975389 + - -1.201263 + - 0.838469 + - - -0.702244 + - -0.319668 + - -0.37875 + - - -1.805226 + - 0.724993 + - 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0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index f3aa41dc0e..b8c19f698e 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.157761505890555 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.004047 + - -1.340756 + - 0.000136 + - - -1.240131 + - -1.8e-05 + - 0.000268 + - - -0.004086 + - 1.340756 + - 0.000135 + - - 1.329275 + - 0.660843 + - -9.0e-06 + - - 1.329295 + - -0.660804 + - -8.0e-06 + - - -0.134414 + - -1.97033 + - -0.882518 + - - -0.134223 + - -1.970329 + - 0.88282 + - - -0.134281 + - 1.970326 + - 0.882818 + - - -0.134471 + - 1.970325 + - -0.88252 + - - 2.235653 + - 1.254168 + - -0.000107 + - - 2.23569 + - -1.254102 + - -0.000105 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 9f7eb2cd2c..932fae8309 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.950593803917602 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.434029 + - 1.174972 + - 0.171054 + - - 0.978893 + - 0.988231 + - 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a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index 411004cc84..5ae549b0db 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.22992438874219 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.397179 + - -1.423351 + - -0.313309 + - - -1.155896 + - -0.040939 + - 0.286912 + - - -2.47913 + - 0.676063 + - 0.53872 + - - -0.251499 + - 0.825675 + - -0.591355 + - - 1.115546 + - 0.242846 + - -0.927385 + - - 2.21145 + - -0.053992 + - 0.493266 + - - -2.082113 + - -2.001755 + - 0.309427 + - - -0.474733 + - -2.000017 + - -0.406948 + - - -1.841795 + - -1.340781 + - -1.30947 + - - -0.659436 + - -0.168751 + - 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LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.94715714491738 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.168574 + - 1.611005 + - 0.424493 + - - 0.447326 + - 0.279239 + - 0.5869 + - - 1.344904 + - -1.066324 + - -0.268178 + - - -1.054046 + - 0.354961 + - 0.250441 + - - -1.337632 + - 0.644681 + - -1.220057 + - - -1.804213 + - -0.889988 + - 0.710889 + - - 1.208819 + - 1.918677 + - -0.621942 + - - 0.649579 + - 2.393187 + - 0.984487 + - - 2.192483 + - 1.543753 + - 0.790457 + - - 0.526664 + - -0.024677 + - 1.634443 + - - 1.41917 + - -0.476863 + - -1.469126 + - - -1.430043 + - 1.203981 + - 0.834562 + - - -1.023215 + - -0.192021 + - -1.847833 + - - -2.408033 + - 0.788241 + - -1.376134 + - - -0.831101 + - 1.545974 + - -1.569228 + - - -2.876695 + - -0.776722 + - 0.542537 + - - -1.649264 + - -1.076339 + - 1.776022 + - - -1.465918 + - -1.770652 + - 0.161497 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index c192193ad1..8cebf9396d 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.4014631717653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.943946 + - -0.506915 + - 0.450166 + - - 0.74766 + - 0.255989 + - -0.065736 + - - 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31d156cafc..3fa0b0e324 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.56929137765503 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.577819 + - -0.022453 + - 4.8e-05 + - - 1.261898 + - 0.738299 + - 1.0e-05 + - - 0.0 + - -0.088049 + - 1.3e-05 + - - -1.261897 + - 0.7383 + - -2.4e-05 + - - -2.577818 + - -0.022452 + - -2.3e-05 + - - 0.0 + - -1.415348 + - 4.6e-05 + - - 2.670578 + - -0.657708 + - -0.882678 + - - 3.418045 + - 0.673087 + - 4.2e-05 + - - 2.670553 + - -0.657661 + - 0.882812 + - - 1.227225 + - 1.404771 + - 0.86944 + - - 1.227249 + - 1.404725 + - -0.869457 + - - -1.227224 + - 1.404728 + - -0.869488 + - - -1.227247 + - 1.404769 + - 0.86941 + - - -2.670553 + - -0.657705 + - -0.882754 + - - -2.670577 + - -0.657663 + - 0.882736 + - - -3.418044 + - 0.673089 + - -5.1e-05 + - - 0.919194 + - -1.98619 + - 7.3e-05 + - - -0.919194 + - -1.98619 + - 4.8e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 0ead40d7a7..9e7b5e21e4 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.824669241294682 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.120661 + - 0.025673 + - -3.0e-06 + - - 0.631509 + - 0.025421 + - -0.00013 + - - -0.030939 + - -1.097295 + - -0.000906 + - - -1.365787 + - -0.760062 + - -0.000802 + - - -1.475108 + - 0.566454 + - 3.9e-05 + - - -0.25481 + - 1.139427 + - 0.000509 + - - 2.504769 + - 0.541675 + - -0.881234 + - - 2.504618 + - 0.540524 + - 0.881967 + - - 2.494135 + - -0.996558 + - -0.000638 + - - -2.478024 + - 0.960898 + - 0.000207 + - - -0.010271 + - 2.187062 + - 0.0012 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index 67b8c600b5..4e189125cd 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.295538241495407 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.48676 + - -1.229358 + - 0.296937 + - - -0.882943 + - -1.008343 + - -0.320674 + - - -1.433226 + - 0.346045 + - 0.120939 + - - -0.339765 + - 1.372884 + - 0.059269 + - - 0.938193 + - 1.033667 + - -0.074393 + - - 1.418094 + - -0.231442 + - -0.099762 + - - 0.411437 + - -1.216685 + - 1.391206 + - - 0.922179 + - -2.179282 + - -0.00991 + - - -0.7854 + - -1.034338 + - -1.408782 + - - -1.547764 + - -1.823796 + - -0.030567 + - - -2.263439 + - 0.644263 + - -0.523782 + - - -1.842671 + - 0.278199 + - 1.134362 + - - -0.588081 + - 2.425202 + - 0.084632 + - - 1.734122 + - 1.759079 + - -0.184432 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index 35dc1ac9de..c1412efb73 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.657142492853815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.208782 + - -0.187739 + - 0.0 + - - 1.044869 + - -0.006739 + - 0.0 + - - 0.053054 + - 1.148828 + - 0.0 + - - 0.042278 + - -0.959871 + - 0.0 + - - -0.948879 + - 0.029271 + - 0.0 + - - -2.248602 + - -0.155877 + - 0.0 + - - 0.087187 + - 1.7689 + - -0.893828 + - - 0.087187 + - 1.7689 + - 0.893828 + - - -2.912295 + - 0.69593 + - 0.0 + - - -2.669803 + - -1.151155 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index 1e70c4a08f..ef36f57941 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.98487430986951 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.42969 + - -0.166134 + - -7.5e-05 + - - 0.942766 + - -0.035405 + - -1.3e-05 + - - 0.045955 + - -1.058278 + - 0.000277 + - - -1.549462 + - -0.447252 + - 0.000239 + - - -0.911685 + - 1.14381 + - -0.000165 + - - 0.379535 + - 1.216855 + - -0.000264 + - - 2.73347 + - -1.212246 + - 0.000148 + - - 2.852944 + - 0.321398 + - 0.87958 + - - 2.852834 + - 0.320991 + - -0.88001 + - - 0.247219 + - -2.116856 + - 0.000506 + - - -1.56185 + - 2.007335 + - -0.000321 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 78f8ba5bd8..bb68f66642 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -69,6 +69,65 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 82.07309762797458 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.21934 + - -0.148485 + - 0.0 + - - 2.076485 + - -0.042811 + - 0.0 + - - 0.649027 + - 0.046375 + - 0.0 + - - -0.177953 + - -1.038153 + - 0.0 + - - -1.793199 + - -0.513228 + - 0.0 + - - -1.24862 + - 1.117063 + - 0.0 + - - 0.034152 + - 1.269628 + - 0.0 + - - 0.096879 + - -2.079719 + - 0.0 + - - -1.94865 + - 1.940214 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index a87929f622..50f2154754 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.307323084852577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.147334 + - 0.006828 + - -0.003303 + - - 0.666099 + - 0.10626 + - -0.001268 + - - -0.017914 + - 1.168 + - 0.030174 + - - -1.423318 + - 0.767772 + - 0.017243 + - - -1.388133 + - -0.773083 + - -0.028965 + - - 0.012884 + - -1.081702 + - -0.037362 + - - 2.484595 + - -0.515526 + - -0.899685 + - - 2.579888 + - 1.002798 + - 0.026882 + - - 2.483466 + - -0.568384 + - 0.860552 + - - -1.925227 + - 1.147559 + - 0.908859 + - - -1.924067 + - 1.200351 + - -0.850661 + - - -1.836807 + - -1.191454 + - -0.930192 + - - -1.837898 + - -1.24471 + - 0.84501 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index 563f1080c5..bfe17fda54 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.848582608778518 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.093855 + - 0.013541 + - 0.000126 + - - 0.61441 + - 0.107907 + - 0.000199 + - - -0.254938 + - 1.146393 + - -0.000852 + - - -1.52201 + - 0.514109 + - 5.0e-06 + - - -1.419103 + - -0.781928 + - 0.001435 + - - -0.066704 + - -1.042387 + - 0.001562 + - - 2.444834 + - -0.524845 + - -0.881507 + - - 2.445049 + - -0.522845 + - 0.882892 + - - 2.530507 + - 1.010219 + - -0.001056 + - - -0.028041 + - 2.197663 + - -0.002049 + - - -2.504393 + - 0.960846 + - -0.000374 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index a320daff48..d8aab098fd 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.23324471574959 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.162091 + - -0.148596 + - 3.3e-05 + - - -0.234454 + - 0.395556 + - 5.0e-06 + - - -1.228722 + - -0.274831 + - -0.000732 + - - 1.69577 + - 0.224407 + - 0.878148 + - - 1.696274 + - 0.225605 + - -0.877265 + - - 1.154481 + - -1.236633 + - -0.000712 + - - -0.307982 + - 1.50384 + - 0.000734 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index b92c41b8b4..8e6d12eb9e 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.644099666328142 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.828241 + - -0.094066 + - 5.0e-06 + - - 0.415077 + - 0.373998 + - 9.1e-05 + - - -0.532793 + - -0.462479 + - -0.000118 + - - -1.771995 + - 0.16358 + - 7.0e-06 + - - 2.355365 + - 0.282936 + - 0.879515 + - - 2.355393 + - 0.283345 + - -0.879312 + - - 1.869706 + - -1.181972 + - -0.000247 + - - 0.200245 + - 1.443282 + - 0.000337 + - - -2.387169 + - -0.571683 + - -0.000175 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index ca06725401..4ed625632d 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -63,6 +63,60 @@ calculated_data: - H - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -97.7023598550839 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.387826 + - -0.122781 + - 0.000492 + - - -0.09087 + - 0.124925 + - -0.002328 + - - -0.624747 + - 1.198834 + - -0.013104 + - - 1.915937 + - 0.825878 + - -0.00878 + - - 1.662667 + - -0.697195 + - 0.885627 + - - 1.6631 + - -0.714622 + - -0.87295 + - - -0.788823 + - -1.02642 + - 0.008912 + - - -1.72374 + - -0.787331 + - 0.006311 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 9e2d582c2d..0a8d667f96 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.68841404935003 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.263275 + - -0.621573 + - 0.215385 + - - -0.009202 + - 0.181854 + - 0.084532 + - - -0.026428 + - 1.375763 + - 0.242738 + - - -1.258871 + - -0.595527 + - -0.255796 + - - 2.096164 + - 0.032954 + - 0.460658 + - - 1.147904 + - -1.381 + - 0.992279 + - - 1.469888 + - -1.149661 + - -0.718446 + - - -1.124935 + - -1.122868 + - -1.203201 + - - -2.110898 + - 0.076402 + - -0.325299 + - - -1.44692 + - -1.354199 + - 0.507525 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 82ac0d00ff..9a491843c5 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -70,6 +70,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.866557787493687 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.350294 + - -0.357463 + - -5.0e-05 + - - -0.083993 + - 0.122392 + - -0.000736 + - - -0.36015 + - 1.316116 + - -0.002585 + - - -1.127629 + - -0.864456 + - 0.000844 + - - 2.022129 + - 0.497449 + - -0.001398 + - - 1.545389 + - -0.975697 + - -0.879016 + - - 1.545458 + - -0.972976 + - 0.880809 + - - -2.156659 + - -0.531893 + - 0.000368 + - - -0.910191 + - -1.924898 + - 0.002485 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index 2ef96fb9d8..2c89a75e57 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.30752583953639 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.315277 + - -0.99208 + - -0.000134 + - - 0.469246 + - 0.241562 + - 0.000481 + - - 0.828275 + - 1.362648 + - 0.002972 + - - -1.290526 + - -0.145964 + - -0.003187 + - - 1.08277 + - -1.590205 + - -0.881205 + - - 2.365142 + - -0.708078 + - 0.002173 + - - 1.079708 + - -1.593188 + - 0.878089 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 32e03f83a7..a7af7b6520 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.495099374827091 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163009 + - -0.099256 + - -1.2e-05 + - - -0.247042 + - 0.430243 + - -3.9e-05 + - - -1.256469 + - -0.170179 + - 5.1e-05 + - - 1.677784 + - 0.289765 + - -0.878744 + - - 1.17451 + - -1.191423 + - 0.000109 + - - 1.677822 + - 0.28996 + - 0.878612 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index f3577f9e27..0926677895 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -39,6 +39,40 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.72602590445315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.59732 + - - 0.0 + - 0.0 + - -0.59732 + - - 0.0 + - 0.0 + - 1.661335 + - - 0.0 + - 0.0 + - -1.661335 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index d8d9c22fff..e92a32e178 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -171,6 +171,150 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.13809386220876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.444678 + - 1.021364 + - - 0.0 + - -0.000118 + - 1.535334 + - - 1.250954 + - 0.722316 + - 1.02147 + - - 1.253702 + - 0.723868 + - -0.511824 + - - 1.251102 + - -0.722254 + - -1.021359 + - - 0.0 + - -1.447649 + - -0.511936 + - - -1.251102 + - -0.722254 + - -1.021359 + - - -1.253702 + - 0.723868 + - -0.511824 + - - -1.250954 + - 0.722316 + - 1.02147 + - - 0.0 + - 1.444527 + - -1.021527 + - - -0.880278 + - -1.975423 + - 1.396664 + - - 0.880278 + - -1.975423 + - 1.396664 + - - 0.0 + - -0.000172 + - 2.628264 + - - 2.150814 + - 0.225507 + - 1.396798 + - - 1.270306 + - 1.750026 + - 1.396793 + - - 2.146074 + - 1.239091 + - -0.8761 + - - 1.270862 + - -0.733567 + - -2.115397 + - - 2.15081 + - -1.241749 + - -0.677741 + - - 0.0 + - -2.478031 + - -0.876341 + - - -1.270862 + - -0.733567 + - -2.115397 + - - -2.15081 + - -1.241749 + - -0.677741 + - - -2.146074 + - 1.239091 + - -0.8761 + - - -2.150814 + - 0.225507 + - 1.396798 + - - -1.270306 + - 1.750026 + - 1.396793 + - - 0.0 + - 1.466942 + - -2.115571 + - - 0.0 + - 2.483545 + - -0.678195 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 4d1084ae91..5e45cecfbf 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.63006492108649 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.0e-06 + - 0.0 + - 1.298668 + - - -2.0e-06 + - -1.0e-06 + - 0.0 + - - 0.0 + - -2.0e-06 + - -1.298668 + - - 0.928429 + - 2.0e-06 + - 1.857091 + - - -0.928436 + - -1.0e-06 + - 1.85709 + - - 2.0e-06 + - -0.928435 + - -1.85709 + - - -1.0e-06 + - 0.92843 + - -1.857091 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index 63ade14779..7dfcd30e0a 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -64,6 +64,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.34276335624292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.220323 + - 0.0 + - 0.196892 + - - 0.0 + - 0.0 + - -0.442433 + - - -1.220323 + - 0.0 + - 0.196892 + - - 1.281931 + - 0.0 + - 1.278541 + - - 2.147951 + - 0.0 + - -0.358379 + - - 0.0 + - 0.0 + - -1.528759 + - - -2.147951 + - 0.0 + - -0.358379 + - - -1.281931 + - 0.0 + - 1.278541 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index 43c01128dd..a43b79c5a1 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -34,6 +34,35 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.01036407380234 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.140766 + - - -0.80499 + - 0.0 + - -0.494214 + - - 0.80499 + - 0.0 + - -0.494214 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index cc18ab60bf..9af411fa8f 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.10591877124807 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.724855 + - 0.087663 + - 0.0 + - - 0.651629 + - -0.091584 + - 0.0 + - - -1.240459 + - -0.105838 + - 0.929964 + - - -1.240459 + - -0.105838 + - -0.929964 + - - 1.130602 + - 0.206905 + - -0.833553 + - - 1.130602 + - 0.206905 + - 0.833553 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index 9c3302a9f6..c1e3ea8633 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 176.38959257144654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.670909 + - - 0.0 + - 0.0 + - -0.597604 + - - 0.942565 + - 0.0 + - 1.208229 + - - -0.942565 + - 0.0 + - 1.208229 + - - -0.864236 + - 0.0 + - -1.131884 + - - 0.864236 + - 0.0 + - -1.131884 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 7799b22d99..1b6316df26 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -39,6 +39,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.73772638615033 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.0e-06 + - -3.2e-05 + - -0.106875 + - - 0.171968 + - -0.926007 + - 0.2613 + - - 0.715951 + - 0.61181 + - 0.261402 + - - -0.887835 + - 0.314045 + - 0.261435 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index fb5f8c2366..7dc1335339 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 146.023680701575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.4e-05 + - 4.4e-05 + - -4.0e-05 + - - 0.768439 + - -0.674175 + - -0.012019 + - - 0.325115 + - 0.880147 + - 0.406094 + - - -0.323776 + - 0.164783 + - -0.955695 + - - -0.76982 + - -0.370555 + - 0.561454 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index 32a3f04720..a3a7344f34 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.045792837997265 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.321333 + - -1.4e-05 + - 0.066554 + - - -0.932133 + - -1.2e-05 + - 0.006427 + - - -0.219545 + - -1.199841 + - 0.003866 + - - 1.164475 + - -1.194361 + - -0.003511 + - - 1.869732 + - -6.0e-06 + - -0.007259 + - - 1.16447 + - 1.194346 + - -0.00353 + - - -0.219551 + - 1.199821 + - 0.003846 + - - -2.767691 + - 0.835488 + - -0.271092 + - - -2.767687 + - -0.835524 + - -0.271078 + - - -0.758061 + - -2.140778 + - 0.011714 + - - 1.697029 + - -2.137527 + - -0.006577 + - - 2.951475 + - -4.0e-06 + - -0.013358 + - - 1.69702 + - 2.137514 + - -0.006611 + - - -0.75807 + - 2.140755 + - 0.01168 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index dc8b764913..9d22bd710e 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.434615766269848 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.747387 + - -0.322725 + - 0.000235 + - - 1.747267 + - 0.666695 + - 0.000182 + - - 0.451881 + - 0.27139 + - 0.000124 + - - 0.035594 + - -1.055168 + - 0.000113 + - - -1.324146 + - -1.345558 + - 5.1e-05 + - - -2.267796 + - -0.335436 + - 1.0e-06 + - - -1.842055 + - 0.988426 + - 1.2e-05 + - - -0.496005 + - 1.293823 + - 7.3e-05 + - - 3.697738 + - 0.206214 + - 0.000274 + - - 2.687857 + - -0.954259 + - 0.892408 + - - 2.687938 + - -0.954273 + - -0.891934 + - - 0.751097 + - -1.864909 + - 0.000152 + - - -1.63942 + - -2.381634 + - 4.3e-05 + - - -3.323625 + - -0.571449 + - -4.7e-05 + - - -2.568615 + - 1.791427 + - -2.7e-05 + - - -0.151137 + - 2.319566 + - 8.3e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index 5adcca0747..dd9b646877 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -33,6 +33,35 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.96393371939358 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.15209 + - - -0.794057 + - 0.0 + - -0.50668 + - - 0.794057 + - 0.0 + - -0.50668 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index c3d19fab94..364a84564e 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.570172451624751 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.204097 + - 0.243033 + - 0.0 + - - 1.32434 + - 1.319947 + - 0.0 + - - -0.039656 + - 1.098022 + - 1.0e-06 + - - -0.529248 + - -0.205939 + - 1.0e-06 + - - 0.353579 + - -1.279455 + - 0.0 + - - 1.721351 + - -1.056669 + - 0.0 + - - -1.986485 + - -0.463712 + - 0.0 + - - -2.834831 + - 0.388275 + - -4.0e-06 + - - 3.272264 + - 0.420743 + - -1.0e-06 + - - 1.709069 + - 2.331698 + - 1.0e-06 + - - -0.744277 + - 1.919939 + - 1.0e-06 + - - -0.035209 + - -2.291946 + - 0.0 + - - 2.409049 + - -1.892344 + - -1.0e-06 + - - -2.264675 + - -1.538284 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index 51ee37f9d9..1c85f9855a 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.19932782110092 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.271376 + - -0.082847 + - 0.000265 + - - 0.506828 + - 0.000646 + - 0.000146 + - - -0.192957 + - 1.202805 + - 0.000101 + - - -1.578609 + - 1.199652 + - 3.0e-06 + - - -2.280501 + - 0.004432 + - -5.3e-05 + - - -1.582361 + - -1.193656 + - -1.0e-05 + - - -0.197603 + - -1.2001 + - 9.1e-05 + - - 2.497979 + - 1.235694 + - 0.000362 + - - 0.341117 + - 2.144893 + - 0.000141 + - - -2.110996 + - 2.142515 + - -3.0e-05 + - - -3.362546 + - 0.006452 + - -0.000131 + - - -2.11787 + - -2.134663 + - -5.2e-05 + - - 0.338424 + - -2.14139 + - 0.000127 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 40b3212546..883cd885db 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -100,6 +100,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.0097620067495 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.826711 + - -0.00054 + - 0.001004 + - - 1.126394 + - 1.203726 + - 0.000812 + - - -0.250698 + - 1.21005 + - 0.000684 + - - -0.987774 + - -0.000351 + - 0.000744 + - - -0.250861 + - -1.210851 + - 0.00094 + - - 1.126231 + - -1.204712 + - 0.001067 + - - -2.388027 + - -0.000256 + - 0.000615 + - - 2.908954 + - -0.000613 + - 0.001105 + - - 1.668008 + - 2.141493 + - 0.000763 + - - -0.789981 + - 2.149903 + - 0.000535 + - - -0.790271 + - -2.150631 + - 0.000989 + - - 1.667719 + - -2.142551 + - 0.001216 + - - -2.945126 + - -0.927367 + - 0.000661 + - - -2.945001 + - 0.92693 + - 0.000465 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index f20610da6d..42c7fad453 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.19136185526366 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.868199 + - -1.2e-05 + - 0.0 + - - 1.132811 + - 1.191462 + - 0.0 + - - -0.241867 + - 1.205748 + - 1.0e-06 + - - -1.034861 + - -1.0e-06 + - 2.0e-06 + - - -0.241876 + - -1.205756 + - 1.0e-06 + - - 1.132802 + - -1.191481 + - 0.0 + - - -2.41449 + - 4.0e-06 + - 2.0e-06 + - - 2.951296 + - -1.6e-05 + - -1.0e-06 + - - 1.661929 + - 2.142563 + - 0.0 + - - -0.764375 + - 2.158785 + - 1.0e-06 + - - -0.764391 + - -2.158789 + - 1.0e-06 + - - 1.661913 + - -2.142586 + - 0.0 + - - -2.974719 + - 0.92842 + - 3.0e-06 + - - -2.974725 + - -0.928408 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index 8d9c06c44b..29d72f7ed9 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.83885554510025 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.318863 + - -0.73911 + - 0.0 + - - 0.314958 + - -2.0e-06 + - -1.130817 + - - -0.318857 + - 0.739111 + - 0.0 + - - 0.314958 + - -2.0e-06 + - 1.130817 + - - -1.147734 + - -1.425374 + - 0.0 + - - 1.400277 + - -6.0e-06 + - -1.224277 + - - -0.217713 + - 2.0e-06 + - -2.075739 + - - -1.147725 + - 1.425379 + - 0.0 + - - 1.400277 + - -6.0e-06 + - 1.224277 + - - -0.217713 + - 2.0e-06 + - 2.075739 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index 32471e69a1..63fbfb9030 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Br - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.1526111208951253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.698098 + - - 0.0 + - 0.0 + - -1.43703 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index d1ab319c65..6e56c94456 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Br - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.19062564630913 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.358812 + - - 0.0 + - 0.0 + - -1.396071 + isotopes: + - 79 + - 19 + symbols: + - Br + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index 51bacfa123..3d80a3d059 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - Br - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.01898801001537 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.317067 + - - 0.0 + - 0.0 + - -1.388991 + isotopes: + - 79 + - 16 + symbols: + - Br + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index 09df4c3b0d..678e438c92 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -45,6 +45,45 @@ calculated_data: - F - Br - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -102.99739323586635 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.932186 + - -0.370779 + - 0.0 + - - 1.502006 + - 0.160452 + - -1.082275 + - - 1.502006 + - 0.160452 + - 1.082275 + - - -0.967653 + - 0.020655 + - 0.0 + - - 1.059509 + - -1.452126 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index 5419eda530..0c56359475 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -45,6 +45,45 @@ calculated_data: - Cl - Cl - Br + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.020781086696448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.412481 + - 2.5e-05 + - 0.000458 + - - -1.002253 + - -0.066132 + - -1.66418 + - - -0.998204 + - 1.475734 + - 0.776865 + - - -0.998395 + - -1.409213 + - 0.891591 + - - 1.53153 + - -0.000203 + - -0.002551 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index d71cd2a06e..1688e0d3d6 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -45,6 +45,45 @@ calculated_data: - F - F - Br + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -157.64297331243927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.811175 + - -0.000173 + - 5.4e-05 + - - -1.266841 + - -0.504213 + - -1.133703 + - - -1.266432 + - -0.730409 + - 1.00334 + - - -1.267468 + - 1.233435 + - 0.130742 + - - 1.122369 + - 0.000735 + - -0.000237 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index efc0d847ab..f38c9eb994 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.99831887918009 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.986501 + - 0.211939 + - 0.850894 + - - -1.514165 + - -0.146084 + - -0.552115 + - - -0.148544 + - -0.82228 + - -0.561873 + - - 0.969753 + - 0.11687 + - -0.138265 + - - 1.985717 + - -0.46066 + - 0.555514 + - - 0.974442 + - 1.29579 + - -0.419873 + - - -1.298629 + - 0.913977 + - 1.325638 + - - -2.971737 + - 0.679322 + - 0.825399 + - - -2.055501 + - -0.677352 + - 1.482956 + - - -1.456376 + - 0.755961 + - -1.163049 + - - -2.23676 + - -0.813204 + - -1.028054 + - - -0.159381 + - -1.714945 + - 0.070494 + - - 0.097993 + - -1.15422 + - -1.574861 + - - 1.986771 + - -1.434966 + - 0.787428 + - - 2.774843 + - 0.106172 + - 0.809675 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index 0a9eb312cf..16dc14abd7 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -33,6 +33,35 @@ calculated_data: - C - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.75292546167348 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.15582 + - - 0.0 + - 0.0 + - -1.15582 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index b6aa0b880c..5d98555b15 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -33,6 +33,35 @@ calculated_data: - S - C - S + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.70245052879321 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.547032 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - -1.547032 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index 4bc080aec7..f5359b9988 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - C - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.38368331508856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.641775 + - - 0.0 + - 0.0 + - -0.481165 + isotopes: + - 12 + - 16 + symbols: + - C + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 30f23267f6..12e7103a2c 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -51,6 +51,50 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -140.1458566310528 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.082917 + - 0.0 + - 0.673697 + - - 0.0 + - 0.0 + - -0.099122 + - - 0.0 + - 0.0 + - -1.298811 + - - -1.082917 + - 0.0 + - 0.673697 + - - 1.84382 + - 0.0 + - 0.084375 + - - -1.84382 + - 0.0 + - 0.084375 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index e3951b7652..3a30c4e543 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -33,6 +33,35 @@ calculated_data: - O - C - S + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.541598339946447 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.675178 + - - 0.0 + - 0.0 + - -0.525485 + - - 0.0 + - 0.0 + - 1.03362 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 5e14cea5e1..6150d1e0ca 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Cl - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.271270764651856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.560538 + - - 0.0 + - 0.0 + - -1.060354 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index bb6db43932..285dc04971 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - Cl - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.36683262771071 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.498795 + - - 0.0 + - 0.0 + - -1.061564 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 0d1434cea8..ecad4ae2e2 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -33,6 +33,35 @@ calculated_data: - Cl - O - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.698160289868444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.398395 + - 0.0 + - 0.177305 + - - 0.0 + - 0.0 + - -0.759587 + - - -1.398395 + - 0.0 + - 0.177305 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index e0402fd2b9..385571b2ac 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -39,6 +39,40 @@ calculated_data: - C - Cl - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.23920222565325 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.808953 + - - 0.0 + - 0.0 + - 0.613509 + - - 0.0 + - 0.0 + - -1.020642 + - - 0.0 + - 0.0 + - 2.872087 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index f6ef6a7543..f4b47266dc 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.40054924509781 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.26625 + - -0.003836 + - 7.3e-05 + - - 1.572991 + - 1.196997 + - 3.6e-05 + - - 0.186741 + - 1.207521 + - -3.9e-05 + - - -0.4958 + - 0.002154 + - -7.6e-05 + - - 0.181506 + - -1.206162 + - -4.0e-05 + - - 1.567789 + - -1.201651 + - 3.5e-05 + - - -2.234363 + - 0.005924 + - -0.00017 + - - 3.348393 + - -0.006183 + - 0.000132 + - - 2.111317 + - 2.136142 + - 6.5e-05 + - - -0.362326 + - 2.139148 + - -6.8e-05 + - - -0.371596 + - -2.135399 + - -7.0e-05 + - - 2.102037 + - -2.143122 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 5e4a4b93b6..f821e1515c 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.90929999824796 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.599441 + - -0.356511 + - -8.0e-06 + - - 0.476306 + - 0.654564 + - -3.2e-05 + - - -1.131738 + - -0.144431 + - 0.000283 + - - 2.558326 + - 0.167016 + - -0.000206 + - - 1.553722 + - -0.991531 + - 0.884585 + - - 1.553509 + - -0.99181 + - -0.884389 + - - 0.501456 + - 1.286755 + - 0.884754 + - - 0.501246 + - 1.286479 + - -0.885021 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index dd4f853370..2c0bd662eb 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -45,6 +45,45 @@ calculated_data: - Cl - Cl - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.321938362466458 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000344 + - -7.8e-05 + - 0.45597 + - - 1.662298 + - -0.255641 + - -0.082833 + - - -1.052149 + - -1.311641 + - -0.081996 + - - -0.609492 + - 1.567145 + - -0.082119 + - - 0.000684 + - -4.0e-05 + - 1.538741 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index 09e1682898..ebdbd37d47 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -34,6 +34,35 @@ calculated_data: - Cl - C - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.4174772421986557 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.019766 + - -0.05331 + - 0.0 + - - -0.698825 + - 0.442204 + - 0.0 + - - -1.646779 + - -0.214403 + - 0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index fc14eed62e..1f2c26ed4a 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.76487410723684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.124832 + - -5.4e-05 + - 2.2e-05 + - - 0.656357 + - 0.000131 + - -5.9e-05 + - - -1.469834 + - -0.516178 + - -0.891261 + - - -1.469763 + - -0.513944 + - 0.892612 + - - -1.469984 + - 1.02982 + - -0.001269 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index 4e8997cfee..a2b08606d5 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -40,6 +40,40 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.896887108150153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.109083 + - 0.000342 + - 0.0 + - - 0.582048 + - -0.000128 + - 0.0 + - - -1.613311 + - 0.0005 + - 0.951982 + - - -1.613311 + - 0.0005 + - -0.951982 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 8a3fbbf757..5cc6c97051 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -34,6 +34,35 @@ calculated_data: - C - Cl - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 79.48391532161315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.171149 + - 0.176565 + - 0.0 + - - -0.505183 + - -0.010239 + - 0.0 + - - 1.529958 + - -0.872809 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index 43ccbe1adb..fec1cc5581 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -39,6 +39,40 @@ calculated_data: - O - O - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.75391167615624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.674482 + - -0.377562 + - -0.065681 + - - 0.541306 + - 0.80627 + - 0.416995 + - - -0.541309 + - 0.806264 + - -0.417003 + - - -1.674482 + - -0.377565 + - 0.065686 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index a1d85225cb..b6c0b609a1 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -45,6 +45,45 @@ calculated_data: - F - F - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -171.8174146311811 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.352332 + - -1.0e-06 + - -4.0e-05 + - - 0.808414 + - 1.165238 + - 0.425975 + - - 0.807959 + - -0.213637 + - -1.22236 + - - 0.808363 + - -0.95171 + - 0.795938 + - - -1.410806 + - 7.3e-05 + - 0.000342 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index 4ec7deba1a..9a13c4f057 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -34,6 +34,35 @@ calculated_data: - N - C - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.453816767175287 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.259392 + - - 0.0 + - 0.0 + - -0.038277 + - - 0.0 + - 0.0 + - 1.130403 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index fba7c61414..435d0d94af 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -39,6 +39,40 @@ calculated_data: - C - N - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.9294406553761597 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.108101 + - 0.106706 + - 0.0 + - - -0.179146 + - 0.007494 + - 0.0 + - - -1.32888 + - -0.021592 + - 0.0 + - - 1.516188 + - -0.766098 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index d3e0a93305..6e93052ec6 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -33,6 +33,35 @@ calculated_data: - F - C - N + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.786985804767888 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.107877 + - - 0.0 + - 0.0 + - -0.150125 + - - 0.0 + - 0.0 + - -1.297579 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index a74e04aa7a..20f8691e8e 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - C - N + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.644014325173472 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.629123 + - - 0.0 + - 0.0 + - -0.539258 + isotopes: + - 12 + - 14 + symbols: + - C + - N charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index ffb696d1a7..92d20a07e3 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -33,6 +33,35 @@ calculated_data: - Cl - C - N + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.00459238767092 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.971884 + - - 0.0 + - 0.0 + - -0.65543 + - - 0.0 + - 0.0 + - -1.804608 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index cf49a6c3f8..a8c40ed367 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.852498287454429 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.077248 + - 3.7e-05 + - -0.127261 + - - 3.7e-05 + - -1.077248 + - 0.127261 + - - -1.077248 + - -3.7e-05 + - -0.127261 + - - -3.7e-05 + - 1.077248 + - 0.127261 + - - 1.402954 + - 4.8e-05 + - -1.168514 + - - 1.958392 + - 6.7e-05 + - 0.513805 + - - 6.7e-05 + - -1.958392 + - -0.513805 + - - 4.8e-05 + - -1.402954 + - 1.168514 + - - -1.958392 + - -6.7e-05 + - 0.513805 + - - -1.402954 + - -4.8e-05 + - -1.168514 + - - -4.8e-05 + - 1.402954 + - 1.168514 + - - -6.7e-05 + - 1.958392 + - -0.513805 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 0b5558e4d1..20037c065d 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.31063853463723 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.696912 + - -0.781016 + - -3.0e-06 + - - -0.696994 + - 0.780955 + - 4.0e-06 + - - 0.810214 + - 0.665644 + - 3.0e-06 + - - 0.810284 + - -0.665547 + - -2.0e-06 + - - -1.137922 + - -1.238451 + - -0.887729 + - - -1.137922 + - -1.238459 + - 0.88772 + - - -1.138052 + - 1.238351 + - -0.887719 + - - -1.138051 + - 1.238343 + - 0.887731 + - - 1.596058 + - 1.410158 + - 6.0e-06 + - - 1.596206 + - -1.409979 + - -5.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index 9945a9f24b..efea3623c0 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.800974301198066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.879147 + - 0.104698 + - 0.102036 + - - -0.529503 + - 0.002139 + - -0.39507 + - - 0.468065 + - -1.080837 + - 0.097735 + - - 1.577205 + - -0.010107 + - 0.031813 + - - 0.475515 + - 1.070864 + - 0.069862 + - - -2.461808 + - -0.642039 + - -0.251977 + - - -1.893497 + - 0.051366 + - 1.112715 + - - -0.571225 + - -0.011486 + - -1.486953 + - - 0.583627 + - -1.987877 + - -0.496318 + - - 0.246903 + - -1.358352 + - 1.131487 + - - 2.319945 + - -0.002057 + - 0.827799 + - - 2.093471 + - -0.024038 + - -0.928614 + - - 0.257533 + - 1.374262 + - 1.096841 + - - 0.592472 + - 1.964108 + - -0.542475 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 844382d683..7e835e5459 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.233492238568516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.139201 + - -1.449772 + - 0.229802 + - - -1.325229 + - -0.604344 + - -0.229273 + - - -1.185915 + - 0.845534 + - 0.229653 + - - 0.1392 + - 1.449772 + - -0.229802 + - - 1.325228 + - 0.604344 + - 0.229273 + - - 1.185914 + - -0.845534 + - -0.229653 + - - -0.144843 + - -1.510271 + - 1.324119 + - - -0.237505 + - -2.472737 + - -0.141026 + - - -1.38082 + - -0.629758 + - -1.323572 + - - -2.26017 + - -1.030693 + - 0.141877 + - - -2.022731 + - 1.442014 + - -0.141279 + - - -1.23537 + - 0.881068 + - 1.323965 + - - 0.237504 + - 2.472737 + - 0.141026 + - - 0.144842 + - 1.510271 + - -1.324118 + - - 2.260169 + - 1.030694 + - -0.141877 + - - 1.380819 + - 0.629758 + - 1.323572 + - - 2.02273 + - -1.442014 + - 0.141279 + - - 1.23537 + - -0.881068 + - -1.323965 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index 41e6b53c72..41094fe0fe 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.347679308749335 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.284125 + - -3.3e-05 + - 0.33879 + - - -1.152791 + - -1.9e-05 + - -0.076923 + - - -0.389768 + - 1.277635 + - -0.356396 + - - 1.002151 + - 1.257774 + - 0.285463 + - - 1.776572 + - 1.7e-05 + - -0.095686 + - - 1.002182 + - -1.25776 + - 0.28546 + - - -0.389737 + - -1.277653 + - -0.3564 + - - -0.279748 + - 1.357805 + - -1.444327 + - - -0.986901 + - 2.122754 + - -0.016442 + - - 0.894497 + - 1.299105 + - 1.373897 + - - 1.55316 + - 2.152863 + - -0.008821 + - - 1.962116 + - 2.0e-05 + - -1.175551 + - - 2.753711 + - 2.8e-05 + - 0.391532 + - - 0.894528 + - -1.299096 + - 1.373894 + - - 1.553212 + - -2.152835 + - -0.008826 + - - -0.279715 + - -1.357818 + - -1.44433 + - - -0.98685 + - -2.122787 + - -0.016448 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index 5345a147bc..373c71bf09 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.480759211743006 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.006028 + - -1.210533 + - -3.0e-06 + - - -1.17099 + - -0.285657 + - -2.0e-06 + - - -0.737131 + - 0.980996 + - 1.0e-06 + - - 0.727047 + - 0.988372 + - 1.0e-06 + - - 1.173651 + - -0.27384 + - -2.0e-06 + - - 0.009347 + - -1.867869 + - -0.876701 + - - 0.009347 + - -1.867871 + - 0.876694 + - - -2.199144 + - -0.616284 + - -2.0e-06 + - - -1.356303 + - 1.867147 + - 2.0e-06 + - - 1.337248 + - 1.880724 + - 2.0e-06 + - - 2.205089 + - -0.594073 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index d9c863e616..b368d0c95e 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.395363968582515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.624567 + - 0.00035 + - 0.747214 + - - -0.876116 + - 0.000498 + - -0.508 + - - 0.083864 + - 1.189004 + - -0.530112 + - - 1.244587 + - 0.773163 + - 0.388834 + - - 1.244046 + - -0.77425 + - 0.388321 + - - 0.083026 + - -1.18867 + - -0.530893 + - - -2.219935 + - 0.8156 + - 0.80907 + - - -2.220511 + - -0.81452 + - 0.808534 + - - -1.528725 + - 0.001018 + - -1.391123 + - - 0.437025 + - 1.336525 + - -1.553864 + - - -0.395642 + - 2.118267 + - -0.215653 + - - 1.078907 + - 1.147584 + - 1.398129 + - - 2.192991 + - 1.185523 + - 0.043179 + - - 2.192158 + - -1.187043 + - 0.042385 + - - 1.078112 + - -1.149225 + - 1.397369 + - - 0.436079 + - -1.33577 + - -1.554743 + - - -0.397135 + - -2.1178 + - -0.21704 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 4069da6b28..c60a1e9e6c 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.797997527913795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.882403 + - -0.952925 + - 0.010486 + - - -0.652796 + - -1.106832 + - 0.127222 + - - -1.227437 + - 0.265831 + - -0.239116 + - - -0.16092 + - 1.238913 + - 0.258132 + - - 1.146644 + - 0.559837 + - -0.155971 + - - 1.27783 + - -1.514093 + - -0.836735 + - - 1.377278 + - -1.342389 + - 0.900978 + - - -0.926743 + - -1.352848 + - 1.155595 + - - -1.042458 + - -1.905363 + - -0.504606 + - - -2.212467 + - 0.442917 + - 0.194489 + - - -1.325485 + - 0.356503 + - -1.325123 + - - -0.267101 + - 2.244598 + - -0.150638 + - - -0.215733 + - 1.318447 + - 1.348247 + - - 2.004248 + - 0.902511 + - 0.423651 + - - 1.355855 + - 0.789828 + - -1.203575 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index e5622bf3d4..eea6ca29fe 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.878942512439228 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.128971 + - -0.000832 + - -0.027974 + - - -0.352078 + - -0.000308 + - -0.37954 + - - 0.434592 + - 1.195375 + - 0.154008 + - - 1.902351 + - 0.776203 + - -0.016349 + - - 1.902699 + - -0.776069 + - -0.016898 + - - 0.435126 + - -1.196019 + - 0.153154 + - - -2.019824 + - -0.001296 + - 1.308529 + - - -0.309356 + - 9.2e-05 + - -1.473156 + - - 0.184948 + - 2.125046 + - -0.356284 + - - 0.19501 + - 1.329171 + - 1.212812 + - - 2.295931 + - 1.15403 + - -0.961067 + - - 2.531098 + - 1.187239 + - 0.773152 + - - 2.296453 + - -1.153052 + - -0.961881 + - - 2.531625 + - -1.187382 + - 0.772316 + - - 0.1859 + - -2.125437 + - -0.357803 + - - 0.195602 + - -1.33068 + - 1.211862 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index c1a981daf3..37b97bab36 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.856058425643758 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.1e-05 + - -1.218758 + - -0.139321 + - - -1.227432 + - -0.317679 + - 0.103787 + - - -0.662639 + - 1.069922 + - -0.04327 + - - 0.662707 + - 1.069879 + - -0.043275 + - - 1.227411 + - -0.317759 + - 0.103776 + - - -5.6e-05 + - -1.552602 + - -1.178475 + - - -6.7e-05 + - -2.109574 + - 0.488159 + - - -1.640435 + - -0.453331 + - 1.109463 + - - -2.039954 + - -0.522045 + - -0.596468 + - - -1.283061 + - 1.955324 + - -0.098568 + - - 1.283186 + - 1.95524 + - -0.098579 + - - 2.039914 + - -0.522177 + - -0.596485 + - - 1.640414 + - -0.453437 + - 1.109449 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index c5498fb574..703c108781 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 131.1441535943827 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.826598 + - 0.170616 + - 0.0 + - - -0.761838 + - 0.343148 + - 0.0 + - - -0.272289 + - -0.828888 + - 0.0 + - - 1.366505 + - 0.391416 + - 0.917323 + - - 1.366505 + - 0.391416 + - -0.917323 + - - -1.485788 + - 1.133509 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 76499c0c60..17afe07f1a 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 120.56432764151926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.417471 + - 0.01128 + - 0.652412 + - - -0.417471 + - 0.01128 + - -0.652412 + - - 0.872989 + - -0.140546 + - 0.0 + - - -0.979024 + - 0.071056 + - 1.568104 + - - -0.979024 + - 0.071056 + - -1.568104 + - - 1.73069 + - 0.530446 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 66e67e1528..2309742ad7 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.91514260420919 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.82741 + - -0.255608 + - 0.0 + - - -0.192291 + - 0.844361 + - 0.0 + - - -0.635044 + - -0.58871 + - 0.0 + - - 1.38716 + - -0.428508 + - 0.909148 + - - 1.38716 + - -0.428508 + - -0.909148 + - - -0.322398 + - 1.415584 + - 0.909161 + - - -0.322398 + - 1.415584 + - -0.909161 + - - -1.064702 + - -0.986967 + - 0.909147 + - - -1.064702 + - -0.986967 + - -0.909147 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 0e90257873..51e82456c3 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.26253358503746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.237761 + - 0.225316 + - 0.0 + - - -1.148467 + - -0.137941 + - 0.0 + - - 0.217572 + - -0.581023 + - 0.0 + - - 1.251387 + - 0.230209 + - 0.745091 + - - 1.251387 + - 0.230209 + - -0.745091 + - - 0.331587 + - -1.656423 + - 0.0 + - - 2.018545 + - -0.32709 + - 1.263627 + - - 0.905179 + - 1.118239 + - 1.2543 + - - 0.905179 + - 1.118239 + - -1.2543 + - - 2.018545 + - -0.32709 + - -1.263627 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index 807a08bf98..c4ca29c858 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 73.16249721677546 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.860182 + - -1.0e-06 + - 0.0 + - - -0.499109 + - -1.0e-06 + - -0.642064 + - - -0.499109 + - -1.0e-06 + - 0.642064 + - - 1.454624 + - 0.91227 + - 0.0 + - - 1.454624 + - -0.912272 + - 0.0 + - - -1.041379 + - -1.0e-06 + - -1.570113 + - - -1.041379 + - -1.0e-06 + - 1.570113 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index 837255219e..c40531878c 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -45,6 +45,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 124.55468296603775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659121 + - 0.0 + - 0.320495 + - - 0.0 + - 0.0 + - -0.925533 + - - -0.659121 + - 0.0 + - 0.320495 + - - 1.59379 + - 0.0 + - 0.857913 + - - -1.59379 + - 0.0 + - 0.857913 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 2cd7288614..9048a9c787 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -34,6 +34,35 @@ calculated_data: - N - N - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.19390658314171 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.654602 + - -0.053468 + - 0.0 + - - -0.492461 + - 0.149837 + - 0.0 + - - -1.132542 + - -0.684413 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 97b6069048..e41a1b9f2e 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -33,6 +33,35 @@ calculated_data: - N - N - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 247.91811757342228 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.645508 + - - 0.0 + - 0.0 + - -0.43719 + - - 0.0 + - 0.0 + - -1.471903 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index 74bec2dba0..025a17dc35 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Br - Br + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.366841570224906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.140888 + - - 0.0 + - 0.0 + - -1.140888 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index 167996238d..9bf7297cca 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -39,6 +39,40 @@ calculated_data: - Br - Br - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.81883374074584 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.771662 + - - -1.597157 + - 0.0 + - -0.287757 + - - 1.597157 + - 0.0 + - -0.287757 + - - 0.0 + - 0.0 + - 1.938948 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index 08899e6ece..d29b3947be 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Cl - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.39648213676177535 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.994603 + - - 0.0 + - 0.0 + - -0.994603 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 5d0803166a..2cce988576 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -39,6 +39,40 @@ calculated_data: - C - C - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.949368261580474 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.231742 + - 0.000156 + - 5.0e-06 + - - 0.597763 + - 6.3e-05 + - 5.0e-06 + - - -0.597797 + - -5.0e-06 + - 6.0e-06 + - - -2.231776 + - -9.8e-05 + - 6.0e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index 519d3cd786..c09a0b5c74 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -45,6 +45,45 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.613616984065604 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.765263 + - - -1.473822 + - 0.0 + - -0.213773 + - - 1.473822 + - 0.0 + - -0.213773 + - - 0.0 + - -0.896455 + - 1.374859 + - - 0.0 + - 0.896455 + - 1.374859 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index e1dbfb8aa1..0a6acb4193 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -40,6 +40,40 @@ calculated_data: - Cl - Cl - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.900892608142083 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.092504 + - -0.679433 + - 0.0 + - - -0.013481 + - 0.167643 + - -1.465613 + - - -0.013481 + - 0.167643 + - 1.465613 + - - -0.195719 + - -1.718948 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index ea6dd8a894..2458fd894d 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -34,6 +34,35 @@ calculated_data: - C - Cl - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.148367803786826 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.840872 + - - -1.398072 + - 0.0 + - -0.148004 + - - 1.398072 + - 0.0 + - -0.148004 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index 7e6aa564f3..c083f9e257 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.18979990873983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.690131 + - 0.111319 + - -0.054309 + - - 1.353082 + - 0.776991 + - 0.222091 + - - 1.0e-06 + - -0.254556 + - -0.401693 + - - 0.0 + - -1.497821 + - 0.404627 + - - -1.35308 + - 0.776992 + - 0.222091 + - - -2.690129 + - 0.111321 + - -0.054309 + - - 2.862276 + - -0.003095 + - -1.125845 + - - 2.724817 + - -0.875748 + - 0.406806 + - - 3.501563 + - 0.711863 + - 0.358117 + - - 1.187464 + - 0.905925 + - 1.294018 + - - 1.271088 + - 1.747673 + - -0.272772 + - - -1.271086 + - 1.747674 + - -0.272772 + - - -1.187463 + - 0.905925 + - 1.294018 + - - -2.724816 + - -0.875747 + - 0.406806 + - - -3.501562 + - 0.711865 + - 0.358116 + - - -2.862275 + - -0.003093 + - -1.125845 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index f4860c8e5b..0ef25165fd 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.53846594250929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-05 + - 1.311776 + - -0.362443 + - - 4.0e-06 + - 0.006548 + - 0.21849 + - - -1.205843 + - -0.659873 + - -0.25402 + - - -2.464632 + - -0.037286 + - 0.317015 + - - 1.205865 + - -0.659835 + - -0.254037 + - - 2.464643 + - -0.037209 + - 0.316982 + - - -2.6e-05 + - 1.896752 + - 0.396782 + - - -1.127878 + - -1.700476 + - 0.068574 + - - -1.24159 + - -0.654037 + - -1.353846 + - - -3.343711 + - -0.595008 + - -0.009482 + - - -2.574231 + - 0.993141 + - -0.020389 + - - -2.435044 + - -0.04626 + - 1.407915 + - - 1.127937 + - -1.700441 + - 0.068555 + - - 1.241598 + - -0.653996 + - -1.353864 + - - 3.343735 + - -0.594902 + - -0.00953 + - - 2.574203 + - 0.993223 + - -0.020419 + - - 2.435071 + - -0.046189 + - 1.407883 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 196d798c7c..8b1b281094 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - F - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.1248775739504604 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.688193 + - - 0.0 + - 0.0 + - -0.688193 + isotopes: + - 19 + - 19 + symbols: + - F + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 87e8c0a2d8..c5a0045c59 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -45,6 +45,45 @@ calculated_data: - F - Cl - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -118.50856927660085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.340628 + - - 0.0 + - 1.07315 + - -1.118995 + - - 0.0 + - -1.07315 + - -1.118995 + - - -1.458935 + - 0.0 + - 0.653929 + - - 1.458935 + - 0.0 + - 0.653929 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 38d65cf5dd..6608530739 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -39,6 +39,40 @@ calculated_data: - O - O - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.03730877825785 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.444276 + - -0.119877 + - 0.473494 + - - 0.498782 + - 0.373442 + - -0.532721 + - - -0.498782 + - -0.373442 + - -0.532721 + - - -1.444276 + - 0.119877 + - 0.473494 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index d6bf745f29..5ac18e2924 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -34,6 +34,35 @@ calculated_data: - C - F - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.43983258928679 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.593593 + - - -1.026903 + - 0.0 + - -0.197324 + - - 1.026903 + - 0.0 + - -0.197324 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 545b12cb1f..9c62fa21f1 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -39,6 +39,40 @@ calculated_data: - F - F - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -145.35569819857622 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.14146 + - 0.0 + - 0.0 + - - -0.628715 + - 1.058647 + - 0.0 + - - -0.628721 + - -1.058643 + - 0.0 + - - 1.309647 + - -3.0e-06 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 18a48f9c1e..3afdf3ed59 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.201566635654636 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.189749 + - 0.173054 + - -0.043169 + - - 0.997497 + - 0.184194 + - 0.026105 + - - 0.116623 + - 1.413391 + - 0.185175 + - - -1.2815 + - 1.054694 + - -0.288063 + - - -1.563086 + - -0.371651 + - 0.186169 + - - -0.01271 + - -1.288719 + - -0.031106 + - - 0.120967 + - 1.664336 + - 1.250872 + - - 0.570911 + - 2.244285 + - -0.352214 + - - -2.03507 + - 1.744385 + - 0.093393 + - - -1.320247 + - 1.086648 + - -1.378665 + - - -2.346679 + - -0.85411 + - -0.39462 + - - -1.847335 + - -0.394071 + - 1.238863 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 1a40b936e4..358f3b762a 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.542750342958545 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.349334 + - -0.27496 + - -0.005479 + - - 1.166494 + - -0.082685 + - -0.001674 + - - 0.141852 + - -1.199498 + - -0.191939 + - - -1.491472 + - -0.499227 + - 0.125853 + - - -0.927064 + - 1.17848 + - -0.306025 + - - 0.507219 + - 1.272691 + - 0.186712 + - - 0.231905 + - -1.574576 + - -1.214233 + - - 0.35838 + - -2.01842 + - 0.491643 + - - -0.987154 + - 1.323502 + - -1.385544 + - - -1.589894 + - 1.894115 + - 0.17527 + - - 0.527426 + - 1.481537 + - 1.260423 + - - 1.096275 + - 2.040677 + - -0.313929 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 7245bfab65..dd235c8d7b 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.22480639824807766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.372078 + - - 0.0 + - 0.0 + - -0.372078 + isotopes: + - 1 + - 1 + symbols: + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index 71dd465307..49cbe89504 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -78.98004582482001 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.787564 + - -0.568303 + - 0.23661 + - - -0.973087 + - 0.171911 + - -0.644383 + - - 7.0e-06 + - 0.931524 + - 1.3e-05 + - - 0.97309 + - 0.17188 + - 0.64439 + - - 1.787558 + - -0.568321 + - -0.236623 + - - -2.538911 + - -1.071654 + - -0.369126 + - - -2.28931 + - 0.091633 + - 0.955231 + - - -1.209836 + - -1.31347 + - 0.790647 + - - -0.446353 + - 1.556643 + - 0.782132 + - - 0.446376 + - 1.556656 + - -0.782091 + - - 1.209819 + - -1.313461 + - -0.790684 + - - 2.289318 + - 0.091628 + - -0.955222 + - - 2.538893 + - -1.071704 + - 0.369101 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 38ad5f2ea1..eac0a14c20 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.1639119848659005 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.824 + - -0.803779 + - 0.377765 + - - 0.897598 + - 0.491859 + - -0.479731 + - - -0.897592 + - 0.491867 + - 0.479727 + - - -1.824012 + - -0.803749 + - -0.377782 + - - 2.818224 + - -0.817826 + - -0.071373 + - - 1.358446 + - -1.777941 + - 0.237821 + - - 1.909394 + - -0.575492 + - 1.43821 + - - -1.909402 + - -0.57545 + - -1.438225 + - - -1.358472 + - -1.777919 + - -0.237847 + - - -2.818236 + - -0.817786 + - 0.071356 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index e25939bc1e..4830d9a44f 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -100.4718441401987 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.533592 + - 1.704188 + - -0.234807 + - - 0.020684 + - 0.503314 + - 0.361046 + - - 0.761707 + - -0.766277 + - -0.346956 + - - 2.127041 + - -0.929491 + - 0.028872 + - - -1.380395 + - 0.241251 + - -0.37681 + - - -2.135289 + - -0.878111 + - 0.085344 + - - 2.439034 + - -1.894099 + - -0.36418 + - - 2.740626 + - -0.138198 + - -0.404019 + - - 2.241724 + - -0.930657 + - 1.117068 + - - -2.12003 + - -0.941082 + - 1.176775 + - - -3.156147 + - -0.715484 + - -0.251316 + - - -1.742507 + - -1.801061 + - -0.341914 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index d16dfcfacd..de2ba83dee 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.98339452589027 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163897 + - -0.195629 + - -5.0e-05 + - - 0.0 + - 0.58295 + - -2.5e-05 + - - -1.163897 + - -0.195629 + - 4.4e-05 + - - 1.219236 + - -0.83687 + - 0.890358 + - - 2.015483 + - 0.483331 + - -0.000104 + - - 1.219163 + - -0.836922 + - -0.890423 + - - -1.219164 + - -0.83687 + - 0.890455 + - - -1.219234 + - -0.836923 + - -0.890325 + - - -2.015483 + - 0.483331 + - 5.7e-05 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index 8fd3386a64..ce76922e44 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -151.59796482737266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.919089 + - -1.15157 + - -0.03836 + - - -0.9353 + - -0.423866 + - -0.788221 + - - 3.0e-06 + - 0.564188 + - 3.0e-06 + - - -0.743312 + - 1.242692 + - 0.993998 + - - 0.743325 + - 1.242687 + - -0.993992 + - - 0.935298 + - -0.423875 + - 0.788226 + - - 1.919078 + - -1.15159 + - 0.038364 + - - -2.444862 + - -1.758895 + - -0.769646 + - - -2.604456 + - -0.461221 + - 0.449769 + - - -1.435965 + - -1.788938 + - 0.703135 + - - 2.604449 + - -0.461249 + - -0.44977 + - - 2.444848 + - -1.758916 + - 0.769651 + - - 1.435946 + - -1.788958 + - -0.703126 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index dd8aec20e6..bd20e79a29 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.207192743289873 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.372226 + - -0.512478 + - -1.1e-05 + - - 0.0 + - 0.652397 + - 0.000484 + - - -1.372226 + - -0.512478 + - 4.4e-05 + - - 1.354162 + - -1.140756 + - 0.89123 + - - 2.292212 + - 0.07053 + - 0.000205 + - - 1.354127 + - -1.14004 + - -0.891755 + - - -1.354161 + - -1.140041 + - -0.8917 + - - -2.292213 + - 0.07053 + - 0.000295 + - - -1.354127 + - -1.140756 + - 0.891284 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index c54d2587bc..829866111e 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.509881254977806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.34394 + - -0.796097 + - 0.183054 + - - -9.0e-06 + - 0.232366 + - -0.436828 + - - -7.2e-05 + - 1.467519 + - 0.374769 + - - 1.344026 + - -0.795961 + - 0.183055 + - - -2.271758 + - -0.280644 + - -0.059203 + - - -1.323164 + - -1.770141 + - -0.306458 + - - -1.247709 + - -0.896894 + - 1.264338 + - - 1.247804 + - -0.896767 + - 1.264339 + - - 1.32335 + - -1.770007 + - -0.306457 + - - 2.271792 + - -0.280413 + - -0.0592 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 112d0e4e80..741ce2f6fa 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.365271016726173 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.206936 + - -0.222821 + - 0.020088 + - - -2.0e-06 + - 0.56111 + - -0.142136 + - - -1.20694 + - -0.222811 + - 0.020137 + - - 2.082272 + - 0.423357 + - -0.055676 + - - 1.258096 + - -0.767267 + - 0.977233 + - - 1.270102 + - -0.962186 + - -0.782189 + - - 1.4e-05 + - 1.330061 + - 0.512549 + - - -1.270145 + - -0.962176 + - -0.782138 + - - -1.258066 + - -0.767257 + - 0.977283 + - - -2.082275 + - 0.423373 + - -0.055591 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index eccbfb77c8..543bc1e54a 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -57,6 +57,55 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.3782554585623257 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.146287 + - -0.982941 + - 0.723058 + - - 1.227742 + - 0.014437 + - 0.095588 + - - 2.131156 + - 0.563578 + - -0.42659 + - - 0.001362 + - 0.813827 + - -0.01577 + - - -1.227697 + - 0.01483 + - -0.096143 + - - -1.149634 + - -1.006355 + - -0.684533 + - - -2.129221 + - 0.586788 + - 0.404356 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index b67a04787b..a8ce7b0b77 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -51,6 +51,50 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.36986046067870404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.321966 + - -1.08569 + - 0.0 + - - 0.86507 + - 0.000875 + - 0.0 + - - 1.319597 + - 1.088437 + - 0.0 + - - -0.864843 + - -0.000987 + - 0.0 + - - -1.31937 + - -1.088549 + - 0.0 + - - -1.321739 + - 1.085578 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index 4bf4e70e36..0929bd2c60 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -45,6 +45,45 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.94084407871873 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.576521 + - -1.219723 + - 0.0 + - - -0.610565 + - -0.029548 + - 0.0 + - - 1.003449 + - 0.721935 + - 0.0 + - - 1.757006 + - -0.120125 + - 0.0 + - - -1.524544 + - 0.734099 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index 4e44d6de33..23f3a07bea 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - N - N + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.9137893524205135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.543939 + - - 0.0 + - 0.0 + - -0.543939 + isotopes: + - 14 + - 14 + symbols: + - N + - N charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index c832397494..6519b3b432 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -33,6 +33,35 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.138734903006076 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.686212 + - 0.118809 + - 0.0 + - - -0.798001 + - -0.019565 + - 0.0 + - - 0.928704 + - -0.807907 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index 4ab77edcaa..bd47ab1e57 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -34,6 +34,35 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.914275044553092 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.590627 + - 0.122252 + - 0.0 + - - -0.710278 + - -0.026684 + - 0.0 + - - 0.959805 + - -0.777002 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 125a6ca72d..979c30de4d 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -45,6 +45,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.817916882298274 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.728313 + - -3.4e-05 + - 0.0 + - - -0.435566 + - 0.734462 + - 0.0 + - - -0.435636 + - -0.734418 + - 0.0 + - - 1.300709 + - -6.1e-05 + - -0.927104 + - - 1.300709 + - -6.1e-05 + - 0.927104 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index 4b7c6f2318..fcd7fb8ceb 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.9978057904227389 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.597272 + - - 0.0 + - 0.0 + - -0.597272 + isotopes: + - 16 + - 16 + symbols: + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index d1d3c959c3..ec419c819e 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -45,6 +45,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.831151977354924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.167102 + - -0.178459 + - 0.0 + - - -0.000593 + - 0.454882 + - 0.0 + - - -1.05417 + - -0.210557 + - 0.0 + - - -0.994515 + - -1.293631 + - 0.0 + - - -1.968855 + - 0.366773 + - 0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index 5f2bd13411..53a139f819 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -33,6 +33,35 @@ calculated_data: - S - S - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.0505363369363625 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.274046 + - -0.165447 + - 0.0 + - - -0.498911 + - 0.441958 + - 0.0 + - - -1.549938 + - -0.553536 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 3f5e54f431..ba80b10f6a 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - S - S + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.85491807781296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.942168 + - - 0.0 + - 0.0 + - -0.942168 + isotopes: + - 32 + - 32 + symbols: + - S + - S charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index ac37e73ecb..d09983f0de 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.136233849810086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.761393 + - 1.1e-05 + - -3.8e-05 + - - 0.761393 + - -1.1e-05 + - 3.8e-05 + - - -1.157191 + - 0.043128 + - -1.016256 + - - -1.157288 + - -0.901594 + - 0.470699 + - - -1.157261 + - 0.858524 + - 0.545366 + - - 1.157288 + - 0.901594 + - -0.470699 + - - 1.157261 + - -0.858524 + - -0.545366 + - - 1.157191 + - -0.043128 + - 1.016256 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 3633621366..e7a75895f9 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.235631052159402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.146382 + - -0.229677 + - 2.7e-05 + - - 0.63404 + - 0.431429 + - 2.1e-05 + - - 0.38596 + - 1.729615 + - 1.7e-05 + - - -0.63405 + - -0.431432 + - 2.1e-05 + - - -0.385969 + - -1.729618 + - 1.7e-05 + - - -2.146392 + - 0.229674 + - 2.7e-05 + - - 1.147732 + - 2.383677 + - 1.8e-05 + - - -0.580367 + - 2.03439 + - 1.6e-05 + - - 0.580358 + - -2.034393 + - 1.6e-05 + - - -1.147741 + - -2.38368 + - 1.8e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index 60e05a2936..474d25a511 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.327626722340499 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.633765 + - -0.349939 + - -0.054751 + - - 0.491183 + - 0.639901 + - 0.090336 + - - -1.160338 + - -0.09847 + - -0.080283 + - - 1.585414 + - -0.863479 + - -1.015278 + - - 1.59913 + - -1.104868 + - 0.732772 + - - 2.594614 + - 0.165373 + - 0.015805 + - - 0.531146 + - 1.392539 + - -0.698427 + - - 0.545898 + - 1.16991 + - 1.041013 + - - -1.074737 + - -0.926165 + - 0.969794 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 2ec128f168..ba422f97b1 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.80265229655579 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.216716 + - -0.223259 + - -9.0e-06 + - - -0.085669 + - 0.5432 + - -3.0e-05 + - - -1.149334 + - -0.391627 + - 7.4e-05 + - - 1.284835 + - -0.858023 + - 0.884353 + - - 1.284782 + - -0.858162 + - -0.884276 + - - 2.06337 + - 0.465198 + - -8.9e-05 + - - -0.138488 + - 1.189274 + - 0.885598 + - - -0.138541 + - 1.189136 + - -0.885757 + - - -1.980237 + - 0.083842 + - 6.5e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index d5a64af833..53763fa813 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.755888109004903 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.193312 + - -0.208466 + - 0.0 + - - 0.035888 + - 0.437119 + - 0.0 + - - -1.19933 + - -0.111074 + - 0.0 + - - 1.251243 + - -1.291036 + - 0.0 + - - 2.118568 + - 0.347598 + - 0.0 + - - -0.02448 + - 1.518592 + - 0.0 + - - -1.125289 + - -1.068822 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index e592290cf9..17bd57b4d8 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.138255596731916 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.174061 + - -0.206667 + - -3.0e-06 + - - -0.223215 + - 0.479571 + - 4.0e-06 + - - -1.238777 + - -0.361602 + - 8.6e-05 + - - 1.263188 + - -0.847192 + - 0.884789 + - - 1.263131 + - -0.847292 + - -0.884728 + - - 2.002497 + - 0.520301 + - -7.1e-05 + - - -0.180331 + - 1.195889 + - 0.8873 + - - -0.18039 + - 1.195788 + - -0.887375 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index e5cbd89007..8c26418d35 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.423297917300193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.515892 + - -1.009849 + - -0.119142 + - - 1.791695 + - -0.126457 + - -0.019846 + - - 0.848669 + - 1.002949 + - 0.114958 + - - -0.426628 + - 0.706441 + - -0.353974 + - - -1.114787 + - -0.263906 + - 0.419596 + - - -2.489167 + - -0.456031 + - -0.172846 + - - 1.229444 + - 1.837758 + - -0.473922 + - - 0.838818 + - 1.304663 + - 1.170935 + - - -0.555182 + - -1.207145 + - 0.414929 + - - -1.181561 + - 0.081741 + - 1.46012 + - - -3.042327 + - -1.197414 + - 0.405042 + - - -2.415326 + - -0.805306 + - -1.20283 + - - -3.048026 + - 0.48009 + - -0.162538 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index f65242dc91..24fcb7f32a 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.783218311949437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.040932 + - -0.585715 + - 2.0e-06 + - - 1.349276 + - 0.549019 + - -3.0e-06 + - - 0.015083 + - 0.711039 + - -1.4e-05 + - - -0.781442 + - -0.459551 + - -2.2e-05 + - - -2.232841 + - -0.043796 + - -3.4e-05 + - - 3.119577 + - -0.533595 + - 1.1e-05 + - - 1.585328 + - -1.56523 + - -2.0e-06 + - - 1.842492 + - 1.51398 + - 1.0e-06 + - - -0.543967 + - -1.060252 + - -0.885622 + - - -0.543982 + - -1.060254 + - 0.88558 + - - -2.463482 + - 0.549918 + - 0.884876 + - - -2.463467 + - 0.549919 + - -0.884947 + - - -2.872154 + - -0.927689 + - -4.0e-05 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index a7a2e96fb0..cfc8ea307f 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -99.41329214755822 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.130366 + - -0.876889 + - -3.0e-06 + - - 1.034178 + - 0.150612 + - 4.9e-05 + - - -0.172583 + - -0.431221 + - 6.3e-05 + - - -1.303013 + - 0.449251 + - 0.000112 + - - -2.5493 + - -0.401375 + - 0.000121 + - - 1.196825 + - 1.340374 + - 7.5e-05 + - - 2.039243 + - -1.514942 + - 0.879444 + - - 3.095149 + - -0.378028 + - -1.1e-05 + - - 2.039204 + - -1.514893 + - -0.879482 + - - -1.250776 + - 1.092037 + - -0.880458 + - - -1.250733 + - 1.091995 + - 0.880709 + - - -2.586896 + - -1.037328 + - 0.885107 + - - -3.431154 + - 0.24071 + - 0.000157 + - - -2.586938 + - -1.037287 + - -0.884893 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index 6a41e2dac1..621f569dae 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.313513321097084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.061974 + - -0.399654 + - -1.2e-05 + - - 1.008922 + - 0.683663 + - -7.1e-05 + - - -0.797572 + - -0.058257 + - 0.000463 + - - 1.978307 + - -1.03159 + - -0.88396 + - - 3.052706 + - 0.061939 + - -0.000324 + - - 1.97866 + - -1.03115 + - 0.884284 + - - 1.064903 + - 1.310994 + - 0.885462 + - - 1.064557 + - 1.31056 + - -0.885934 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index c3167da85c..e2190e13cd 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.76269667224437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.029689 + - 0.262119 + - -0.238427 + - - 1.557549 + - 0.33497 + - -0.558705 + - - 0.844909 + - -0.3332 + - 0.507873 + - - -0.647884 + - -0.820235 + - 0.273153 + - - -0.762902 + - -1.445224 + - -1.024694 + - - -1.257526 + - 0.689176 + - 0.107989 + - - -2.626386 + - 0.734937 + - -0.283986 + - - 3.245035 + - 0.742602 + - 0.716163 + - - 3.364986 + - -0.773968 + - -0.191528 + - - 3.596082 + - 0.774161 + - -1.017943 + - - 1.326055 + - -0.164348 + - -1.500142 + - - 1.204588 + - 1.365402 + - -0.607116 + - - -2.755134 + - 0.331187 + - -1.288896 + - - -2.910325 + - 1.784524 + - -0.266893 + - - -3.256557 + - 0.181297 + - 0.418476 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index 2b5ecf2168..9b9b1de2db 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.52094459271754 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.445569 + - -0.220131 + - 0.714856 + - - -1.517065 + - -0.840108 + - -0.318822 + - - -0.645072 + - 0.166025 + - -1.063058 + - - 0.470803 + - 1.165016 + - -0.041815 + - - 1.457928 + - -0.10482 + - 0.788476 + - - 2.250628 + - -1.011464 + - -0.138437 + - - -1.88064 + - 0.297814 + - 1.490823 + - - -3.062544 + - -0.983252 + - 1.191412 + - - -3.112715 + - 0.510191 + - 0.250918 + - - -2.106572 + - -1.378032 + - -1.067546 + - - -0.881755 + - -1.592929 + - 0.156554 + - - -0.065502 + - -0.336454 + - -1.839063 + - - -1.271395 + - 0.907221 + - -1.565054 + - - 2.130339 + - 0.466288 + - 1.430734 + - - 0.814376 + - -0.68976 + - 1.448434 + - - 2.8758 + - -1.693445 + - 0.442141 + - - 1.592008 + - -1.619692 + - -0.760547 + - - 2.894338 + - -0.427501 + - -0.797157 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index cdb353b2b1..66447abad7 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -58,6 +58,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.700531182860754 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.691315 + - 6.2e-05 + - -0.002869 + - - 0.790352 + - 6.6e-05 + - -0.0205 + - - -1.102342 + - -0.879713 + - -0.502477 + - - -1.102116 + - 0.890748 + - -0.482943 + - - -1.084881 + - -0.011225 + - 1.024053 + - - 1.346043 + - -0.92639 + - 0.028234 + - - 1.346285 + - 0.925095 + - 0.048389 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index 58389b7b73..bf3162e194 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.110475806226724 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.306996 + - 0.007287 + - -0.236792 + - - 1.620515 + - 1.202378 + - -0.084422 + - - 0.263202 + - 1.193788 + - 0.197488 + - - -0.432644 + - -0.003428 + - 0.332551 + - - 0.268483 + - -1.195178 + - 0.178046 + - - 1.625831 + - -1.193144 + - -0.103911 + - - -1.916647 + - -0.008709 + - 0.589366 + - - -2.727718 + - 0.002411 + - -0.706867 + - - 3.367568 + - 0.011401 + - -0.454052 + - - 2.14447 + - 2.145155 + - -0.181878 + - - -0.266289 + - 2.132556 + - 0.318386 + - - -0.256835 + - -2.138126 + - 0.283612 + - - 2.153948 + - -2.131882 + - -0.216683 + - - -2.181593 + - -0.89158 + - 1.175972 + - - -2.184868 + - 0.861608 + - 1.193009 + - - -2.494663 + - -0.872564 + - -1.316521 + - - -2.497879 + - 0.889915 + - -1.299393 + - - -3.799158 + - -0.001546 + - -0.499285 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 92586efbc1..691b7f5fa2 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.494234317618003 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.44001 + - -0.345629 + - 0.076435 + - - 1.31077 + - 0.623734 + - -0.249327 + - - -0.009718 + - 0.212478 + - 0.368087 + - - -0.703758 + - -1.073148 + - -0.141271 + - - -2.058568 + - -0.345179 + - -0.014562 + - - -1.290609 + - 0.9934 + - -0.001692 + - - 3.378295 + - -0.038357 + - -0.387977 + - - 2.205181 + - -1.351505 + - -0.279379 + - - 2.604169 + - -0.406365 + - 1.15492 + - - 1.573407 + - 1.629448 + - 0.094047 + - - 1.185579 + - 0.69115 + - -1.335515 + - - 0.091406 + - 0.16514 + - 1.457031 + - - -0.562124 + - -1.99291 + - 0.425773 + - - -0.448092 + - -1.263172 + - -1.186824 + - - -2.532427 + - -0.544985 + - 0.947272 + - - -2.792971 + - -0.500795 + - -0.804034 + - - -1.210868 + - 1.418135 + - -1.005093 + - - -1.629094 + - 1.771995 + - 0.68182 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index e832fd8710..b5e2bb0bf8 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -86.77740714406691 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.437041 + - -0.565783 + - -0.186925 + - - 0.730426 + - 0.56226 + - 0.270218 + - - -0.682142 + - 0.594796 + - -0.267001 + - - -1.335204 + - -0.568376 + - 0.215599 + - - 0.887853 + - -1.331096 + - 0.001813 + - - 1.272925 + - 1.444479 + - -0.073316 + - - 0.696403 + - 0.588743 + - 1.367256 + - - -0.653082 + - 0.598788 + - -1.362459 + - - -1.189217 + - 1.504524 + - 0.07724 + - - -2.151812 + - -0.698035 + - -0.2655 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 7be9bc75bb..96617cae4e 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.012518682709963 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.660851 + - -3.7e-05 + - 0.0 + - - -0.660872 + - 7.0e-06 + - -2.0e-06 + - - 1.229272 + - 0.922529 + - 0.0 + - - 1.229211 + - -0.922641 + - 0.0 + - - -1.229231 + - 0.922611 + - -2.0e-06 + - - -1.229293 + - -0.922559 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index 92ead0355d..cafa277932 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.089588025547537 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.460764 + - -0.556074 + - -0.232684 + - - 0.722849 + - 0.584964 + - 0.283543 + - - -0.679961 + - 0.597522 + - -0.298901 + - - -1.412847 + - -0.591293 + - 0.12888 + - - 2.339709 + - -0.674845 + - 0.250635 + - - 0.90677 + - -1.391509 + - -0.087752 + - - 1.234717 + - 1.505739 + - -0.008362 + - - 0.642043 + - 0.598607 + - 1.383214 + - - -0.599695 + - 0.569655 + - -1.387639 + - - -1.175429 + - 1.538534 + - -0.024796 + - - -1.691386 + - -0.510464 + - 1.098017 + - - -2.251902 + - -0.721974 + - -0.417281 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index e36e8615d7..aa30c92b65 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.32947021982666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.83931 + - 0.154997 + - -0.000524 + - - -0.611524 + - -0.024924 + - -0.000114 + - - 1.681009 + - -0.524392 + - 0.00065 + - - -0.956078 + - -0.576844 + - -0.884751 + - - -1.125337 + - 0.940314 + - -0.00184 + - - -0.955978 + - -0.573625 + - 0.886562 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index fe9c0420ba..a3125c3235 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -46,6 +46,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 121.45164446903887 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.934726 + - 1.0e-06 + - -0.047055 + - - 0.499619 + - 0.0 + - -0.016998 + - - 0.569285 + - -1.2e-05 + - 1.095418 + - - 1.004958 + - -0.909503 + - -0.366393 + - - 1.004959 + - 0.909509 + - -0.366374 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 29da5042dd..69b10d2d14 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -39,6 +39,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.1396502715905896 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.247175 + - -0.100848 + - 0.0 + - - 0.001671 + - 0.021635 + - 0.0 + - - -1.213743 + - 0.006162 + - 0.0 + - - 2.150294 + - 0.469101 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index 02bd355748..f01542045e 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -39,6 +39,40 @@ calculated_data: - C - F - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.07483659110628 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.284098 + - - 0.0 + - 0.0 + - 0.094054 + - - 0.0 + - 0.0 + - -1.176339 + - - 0.0 + - 0.0 + - 2.346184 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index 0fae67db6c..e82cd172bf 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.555156315640772 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.823186 + - 3.0e-06 + - 0.0 + - - 1.127561 + - 1.200179 + - 0.0 + - - -0.259137 + - 1.209644 + - 0.0 + - - -0.925542 + - -3.0e-06 + - 0.0 + - - -0.259133 + - -1.209647 + - 0.0 + - - 1.127565 + - -1.200177 + - 0.0 + - - -2.266492 + - -5.0e-06 + - 0.0 + - - 2.905135 + - 4.0e-06 + - 0.0 + - - 1.665721 + - 2.139409 + - 0.0 + - - -0.823057 + - 2.132603 + - 0.0 + - - -0.823049 + - -2.132608 + - 0.0 + - - 1.665728 + - -2.139405 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index 4240386b3b..b9e5ef3cdf 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -34,6 +34,35 @@ calculated_data: - F - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.820198748914422 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.184176 + - -0.172902 + - 0.0 + - - -0.237894 + - 0.506205 + - 0.0 + - - -1.092367 + - -0.311796 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index ac28490b38..d10a522579 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.51704338731153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.188338 + - -0.223739 + - 0.0 + - - -0.109291 + - 0.544136 + - 0.0 + - - -1.183662 + - -0.334751 + - 6.0e-06 + - - 2.029097 + - 0.472749 + - -5.0e-06 + - - 1.262702 + - -0.854677 + - -0.886148 + - - 1.262706 + - -0.85467 + - 0.886153 + - - -0.203031 + - 1.173216 + - 0.888715 + - - -0.203035 + - 1.173209 + - -0.88872 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 91cab4632a..17cd560088 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -45,6 +45,45 @@ calculated_data: - F - F - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -168.81756694893838 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.1e-05 + - 1.8e-05 + - -0.337149 + - - 0.590744 + - -1.100237 + - 0.127072 + - - -1.248222 + - 0.038539 + - 0.127203 + - - 0.657469 + - 1.061725 + - 0.127166 + - - -8.0e-05 + - 6.8e-05 + - -1.428757 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index 5c14804eb4..0b28b5eb3c 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -34,6 +34,35 @@ calculated_data: - F - C - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.158549431803294 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.092188 + - -0.120428 + - 0.0 + - - -0.121789 + - 0.400765 + - 0.0 + - - -1.138508 + - -0.164359 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index 30a08a2aab..a20c642d1d 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -34,6 +34,35 @@ calculated_data: - C - F - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.668215023499144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.694919 + - 0.187172 + - 0.0 + - - -0.588112 + - -0.0286 + - 0.0 + - - 1.115914 + - -0.854781 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index f50bb6980a..b0f3020b7f 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - C - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.87661933697666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.761475 + - - 0.0 + - 0.0 + - -0.507176 + isotopes: + - 12 + - 19 + symbols: + - C + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 6ded1701e0..39f9d09b8e 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - O - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.98998624353586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.704113 + - - 0.0 + - 0.0 + - -0.625493 + isotopes: + - 16 + - 19 + symbols: + - O + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index f9421fcb42..df46c8d997 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -39,6 +39,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.98813823133345 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.523646 + - - 0.0 + - 0.0 + - -0.67142 + - - 0.939215 + - 0.0 + - 1.109726 + - - -0.939215 + - 0.0 + - 1.109726 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 439427c219..8bec71fe34 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -39,6 +39,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -104.085175449745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.311744 + - - -1.130284 + - 0.0 + - -0.208339 + - - 1.130284 + - 0.0 + - -0.208339 + - - 0.0 + - 0.0 + - 1.452086 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index 682bbd01ab..38cfb81847 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -45,6 +45,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.85396409506166 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.129976 + - -0.398719 + - 0.000181 + - - -1.125164 + - 0.260402 + - 6.1e-05 + - - 1.113208 + - 0.089525 + - 0.000397 + - - -0.10029 + - -1.49574 + - 0.000131 + - - 1.049314 + - 1.053961 + - 0.000434 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index 4540d116b8..b529ef6d80 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -33,6 +33,35 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.679253902493464 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.589448 + - 0.220462 + - 0.0 + - - -0.608372 + - -0.049989 + - 0.0 + - - 1.25027 + - -0.841067 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 1d07ea572b..4ad3f052bb 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -39,6 +39,40 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.41451353164607 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.682426 + - -0.425446 + - 0.0 + - - 1.582672 + - 0.329584 + - 0.0 + - - -1.014509 + - 0.076912 + - 0.0 + - - 0.749106 + - -1.519804 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 294df1ac01..5eafbb2a66 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -39,6 +39,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.8048583553209 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.082874 + - -0.193281 + - 0.0 + - - -0.126688 + - 0.375484 + - 0.0 + - - -1.12196 + - -0.246081 + - 0.0 + - - -0.016474 + - 1.465685 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index 4adcf86140..8adc48d9a9 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -34,6 +34,35 @@ calculated_data: - C - H - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.74039254065984 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.558064 + - -0.172554 + - 0.0 + - - 1.359756 + - 0.61371 + - 0.0 + - - -0.588649 + - 0.052937 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index 5f4a9debb8..a00d5f9a2f 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -40,6 +40,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.55817758631748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.055105 + - -0.221455 + - -6.0e-06 + - - -1.168075 + - 0.211057 + - 6.0e-06 + - - 1.143438 + - 0.120862 + - 4.0e-06 + - - 0.079745 + - -1.372561 + - -3.8e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index 6cf582609c..e0cdae593f 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -39,6 +39,40 @@ calculated_data: - N - C - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.82659211850713 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.075629 + - -0.119857 + - 0.0 + - - -0.233653 + - 0.02493 + - 0.0 + - - -1.399669 + - 0.003573 + - 0.0 + - - 1.438867 + - 0.774868 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 2100a05e05..9ebf2b45d2 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.57981587077688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.090218 + - -1.2e-05 + - 0.0 + - - 0.758176 + - -2.0e-06 + - 0.0 + - - -0.126397 + - 1.173887 + - 0.0 + - - -1.395034 + - 0.735079 + - 0.0 + - - -1.395045 + - -0.735051 + - 0.0 + - - -0.126415 + - -1.173878 + - 0.0 + - - 2.653566 + - 0.925354 + - 0.0 + - - 2.653552 + - -0.925386 + - 0.0 + - - 0.216411 + - 2.197498 + - 0.0 + - - -2.285136 + - 1.347539 + - 0.0 + - - -2.285156 + - -1.347498 + - 0.0 + - - 0.216379 + - -2.197494 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index 332d7b6642..1314eabc36 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.3765499860785275 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000256 + - -1.14991 + - 0.0 + - - -1.085601 + - -0.346321 + - 0.0 + - - -0.715102 + - 0.952729 + - 0.0 + - - 0.714705 + - 0.953038 + - 0.0 + - - 1.085765 + - -0.345851 + - 0.0 + - - -2.04114 + - -0.841286 + - 0.0 + - - -1.371921 + - 1.806036 + - 0.0 + - - 1.371156 + - 1.806629 + - 0.0 + - - 2.041518 + - -0.840403 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index 754c3e85bb..41aa9ba021 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -51,6 +51,50 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.50482126025933 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.71317 + - -0.170075 + - 0.0 + - - 0.655782 + - 0.389052 + - 0.0 + - - -0.655786 + - -0.389054 + - 0.0 + - - -1.713174 + - 0.170073 + - 0.0 + - - 0.544324 + - 1.489847 + - 0.0 + - - -0.544328 + - -1.489849 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index df09f2d92f..9c423c70ae 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.51970130831355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.703659 + - 0.071235 + - 0.095465 + - - -0.70365 + - 0.071347 + - -0.09538 + - - 1.140566 + - 0.320772 + - -0.779514 + - - 1.056648 + - -0.83254 + - 0.385817 + - - -1.056655 + - -0.832122 + - -0.386662 + - - -1.140551 + - 0.319992 + - 0.779856 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index e51029d12b..0c7c60bc2b 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.59191785742378 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.182004 + - 0.269659 + - 0.00084 + - - 0.858895 + - 0.693724 + - 0.000379 + - - -0.174031 + - -0.184916 + - -0.000103 + - - 0.170465 + - -1.478501 + - -8.8e-05 + - - -1.748349 + - 0.362451 + - -0.000661 + - - 2.663418 + - 0.592889 + - 0.829208 + - - 2.664044 + - 0.593038 + - -0.827106 + - - 0.614575 + - 1.670336 + - 0.000367 + - - -0.5615 + - -2.161649 + - -0.000436 + - - 1.14186 + - -1.73872 + - 0.000261 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index bec699b952..4b958f1095 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -46,6 +46,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.76564868867704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.591647 + - -0.025644 + - 0.069745 + - - -0.734177 + - 0.151488 + - -0.025488 + - - 1.017047 + - -0.902339 + - -0.196449 + - - 1.130755 + - 0.79411 + - -0.153448 + - - -1.148917 + - -0.77901 + - 0.025418 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index fce73f108c..dee2c494ed 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -39,6 +39,40 @@ calculated_data: - N - N - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.84864144406687 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110995 + - -0.134901 + - 0.0 + - - -0.110509 + - 0.017764 + - 0.0 + - - -1.229502 + - 0.009478 + - 0.0 + - - 1.574076 + - 0.769402 + - 0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index ec3e824ac9..7f13c83848 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Br - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.443015210412174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.03962 + - - 0.0 + - 0.0 + - -1.379188 + isotopes: + - 79 + - 1 + symbols: + - Br + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index 49cc119a01..cc9bcc5b00 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Cl - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.136646732205175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.070661 + - - 0.0 + - 0.0 + - -1.207613 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index c655d3155f..95bb7a61c8 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -33,6 +33,35 @@ calculated_data: - C - N - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.48998781866039 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.495425 + - - 0.0 + - 0.0 + - 0.648128 + - - 0.0 + - 0.0 + - -1.563045 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index e6b6b3add2..19458a0e77 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - F - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.88911614851808 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.089559 + - - 0.0 + - 0.0 + - -0.828457 + isotopes: + - 19 + - 1 + symbols: + - F + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index 0898c2030c..35760db2b0 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -33,6 +33,35 @@ calculated_data: - C - N - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.51291021009999 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.735077 + - - 0.0 + - 0.0 + - -0.427434 + - - 0.0 + - 0.0 + - -1.423334 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index 9ed5aedeb1..acf1a66976 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -39,6 +39,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.58162803267757 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.702619 + - -0.117247 + - -0.047044 + - - 0.702619 + - 0.117247 + - -0.047044 + - - -1.017667 + - 0.634429 + - 0.465162 + - - 1.017667 + - -0.634429 + - 0.465162 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index 0f48ba21dd..5077142228 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -33,6 +33,35 @@ calculated_data: - S - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.439650285057911 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.100466 + - - -0.968987 + - 0.0 + - -0.823098 + - - 0.968987 + - 0.0 + - -0.823098 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index d8b84bf6a5..b753a3a0db 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.135684270236268 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.106989 + - - 0.0 + - 0.0 + - -0.857528 + isotopes: + - 16 + - 1 + symbols: + - O + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 2e6e6a9f46..09254e5250 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -40,6 +40,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.35874196092426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110267 + - -0.020227 + - 0.0 + - - -0.133055 + - 0.419283 + - 0.0 + - - -1.152763 + - -0.171532 + - 0.0 + - - 1.110452 + - -0.992255 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 7170af7d7f..fc2013b0d3 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.572849747130403 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.106722 + - - 0.0 + - 0.0 + - -0.864241 + isotopes: + - 16 + - 1 + symbols: + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 9b9ecc8000..49b2ee0164 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.981923173433234 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.678358 + - -1.9e-05 + - -0.149546 + - - 0.715472 + - 7.0e-06 + - 0.139026 + - - -1.041248 + - -0.811925 + - 0.338922 + - - -1.041244 + - 0.811988 + - 0.338758 + - - 1.115433 + - -8.0e-05 + - -0.731715 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index 77e3e2021b..9d8a73bafd 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -46,6 +46,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.4650147844353616 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.679608 + - -0.028901 + - 0.073317 + - - -0.665182 + - 0.12379 + - -0.028778 + - - 1.234924 + - 0.88262 + - -0.086926 + - - 1.116034 + - -0.996549 + - -0.143203 + - - -1.095726 + - -0.728285 + - 0.052253 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index 72dc1acf56..0b2df6bd84 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -40,6 +40,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.831374146988672 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.701176 + - 0.224915 + - 0.0 + - - -0.544676 + - -0.152843 + - 0.0 + - - 1.249338 + - -0.744456 + - 0.0 + - - -1.107728 + - 0.630853 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index 3c2efcea0a..ec55c8c290 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 170.58377264493706 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.620793 + - -0.034314 + - 0.0 + - - -0.608205 + - 0.128179 + - 0.0 + - - 1.069384 + - -1.030104 + - 0.0 + - - 1.221671 + - 0.874844 + - 0.0 + - - -1.152997 + - -0.684302 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index ecdefd8796..a89454f687 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -39,6 +39,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 146.00422115075364 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.099401 + - 0.104945 + - 0.0 + - - -0.110409 + - -0.010965 + - 0.0 + - - -1.228421 + - -0.014609 + - 0.0 + - - 1.676461 + - -0.690629 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index bf17d44c0d..da67b2f708 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Br - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.043934583562706 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.336695 + - - 0.0 + - 0.0 + - -1.464333 + isotopes: + - 79 + - 16 + symbols: + - Br + - O charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index 056805d20e..35968290de 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -33,6 +33,35 @@ calculated_data: - O - Br - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.210408135686055 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.435138 + - 0.115946 + - 0.0 + - - -0.375345 + - -0.004777 + - 0.0 + - - 1.731888 + - -0.799738 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index 6ce1e496e7..3515bfbff5 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -33,6 +33,35 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.68479790722425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.083924 + - 0.117096 + - 0.0 + - - -0.588316 + - -0.009529 + - 0.0 + - - 1.383204 + - -0.79834 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 3cc6be83c5..dccbbd6c67 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -33,6 +33,35 @@ calculated_data: - O - F - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.46533512097149 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.687195 + - 0.118143 + - 0.0 + - - -0.712847 + - -0.015889 + - 0.0 + - - 0.932021 + - -0.817278 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 7676ac40b1..049675ad54 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - O - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.14149219074618 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.792183 + - - 0.0 + - 0.0 + - -0.704213 + isotopes: + - 16 + - 19 + symbols: + - O + - F charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index 7174d42fbc..d3b19ef9df 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - N - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 83.11247549364084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.130446 + - - 0.0 + - 0.0 + - -0.908137 + isotopes: + - 14 + - 1 + symbols: + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index 8d806690e9..8a42271855 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -40,6 +40,40 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.81580305268582 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.631924 + - 0.123475 + - 0.0 + - - -0.584459 + - 0.098345 + - 0.0 + - - 1.406131 + - -0.6548 + - 0.0 + - - -1.105021 + - -0.781631 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index d40a75999a..c7f1b24366 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.8693374257414928 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.268872 + - -0.676167 + - -0.000254 + - - -1.0e-06 + - 0.125104 + - -5.0e-06 + - - -7.0e-06 + - 1.452109 + - -6.0e-05 + - - -1.268867 + - -0.676178 + - 0.00031 + - - 1.312759 + - -1.327378 + - -0.877966 + - - 1.313151 + - -1.327303 + - 0.877494 + - - 2.151788 + - -0.03767 + - -0.000479 + - - -0.924129 + - 2.017996 + - 0.000123 + - - 0.92411 + - 2.018004 + - -0.000289 + - - -2.151789 + - -0.037689 + - 0.000483 + - - -1.31314 + - -1.327386 + - -0.877385 + - - -1.312747 + - -1.327318 + - 0.878075 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 99aee7502b..df7e37c951 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -39,6 +39,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.987474383883956 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.152429 + - -0.113999 + - 0.0 + - - -0.047599 + - 0.018772 + - 0.0 + - - -1.207029 + - 0.010461 + - 0.0 + - - 1.822979 + - 0.63191 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index 45db32a120..cbe273f272 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -39,6 +39,40 @@ calculated_data: - N - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.2162323592971 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.171048 + - - 0.0 + - 0.0 + - 0.01959 + - - 0.0 + - 0.0 + - -1.172497 + - - 0.0 + - 0.0 + - 2.232213 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index e7cf05ec78..d89e30bc4f 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.486084585981143 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.650336 + - -1.39645 + - -2.6e-05 + - - -0.516612 + - 0.098249 + - -1.5e-05 + - - -1.581388 + - 0.89974 + - -3.1e-05 + - - 0.830386 + - 0.679616 + - 1.5e-05 + - - 1.970206 + - -0.003666 + - 3.5e-05 + - - -1.697543 + - -1.695453 + - -4.9e-05 + - - -0.168532 + - -1.830552 + - -0.879466 + - - -0.168569 + - -1.830562 + - 0.879429 + - - -2.589929 + - 0.505075 + - -5.4e-05 + - - -1.473762 + - 1.977995 + - -2.3e-05 + - - 0.86928 + - 1.765151 + - 2.1e-05 + - - 1.99434 + - -1.08668 + - 3.0e-05 + - - 2.925416 + - 0.504945 + - 5.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index cb9bcfcbee..f72c7cf50e 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -45,6 +45,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.899981212160684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.203377 + - - 0.0 + - 0.0 + - -0.103642 + - - 0.0 + - 0.0 + - -1.258502 + - - 0.939888 + - 0.0 + - 1.732407 + - - -0.939888 + - 0.0 + - 1.732407 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index 77d6433189..f959ae7e83 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -57,6 +57,55 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.20533150239203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.187751 + - -0.585341 + - 0.0 + - - 1.21788 + - 0.022995 + - 0.0 + - - 5.0e-06 + - 0.832546 + - 0.0 + - - -1.217874 + - 0.023001 + - 0.0 + - - -2.187748 + - -0.585331 + - 0.0 + - - 6.0e-06 + - 1.477531 + - -0.881397 + - - 6.0e-06 + - 1.477531 + - 0.881397 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index e3c1daa4d8..59d422c745 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.51841724153006 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.334234 + - 0.0 + - 0.977863 + - - 1.17875 + - 0.0 + - 0.304233 + - - 1.207478 + - 0.0 + - -1.076927 + - - 0.0 + - 0.0 + - -1.758284 + - - -1.207478 + - 0.0 + - -1.076927 + - - -1.17875 + - 0.0 + - 0.304233 + - - -2.334234 + - 0.0 + - 0.977863 + - - 0.0 + - 0.0 + - 1.024547 + - - 2.155775 + - 0.0 + - -1.59545 + - - 0.0 + - 0.0 + - -2.840315 + - - -2.155775 + - 0.0 + - -1.59545 + - - 0.0 + - 0.0 + - 2.104988 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index d8e471d74b..bb950921c1 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.09627289654711 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.3e-05 + - 1.0e-06 + - -8.0e-06 + - - -0.214603 + - -0.892239 + - -0.586252 + - - -0.532118 + - -0.052374 + - 0.948648 + - - 1.070859 + - 0.062359 + - 0.187397 + - - -0.324284 + - 0.882241 + - -0.549847 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index bb3c031c02..9743fa13e8 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.435905914257915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.149669 + - -0.019813 + - -3.8e-05 + - - -0.657861 + - 0.08619 + - -0.000179 + - - 1.517367 + - -0.521075 + - 0.892866 + - - 1.517474 + - -0.521624 + - -0.89259 + - - 1.516269 + - 1.00539 + - -0.000331 + - - -0.901735 + - -1.230011 + - 0.000237 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index c2d422a315..c675dcb754 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -39,6 +39,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.63172475220902 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-05 + - -1.0e-05 + - -0.15359 + - - 0.345025 + - -0.95548 + - 0.298489 + - - -0.999901 + - 0.178917 + - 0.298581 + - - 0.654946 + - 0.776483 + - 0.298546 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index 441c2bac5f..7700585437 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.390805867721465 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.583169 + - -0.030039 + - 0.0 + - - -0.66385 + - 0.15375 + - 0.0 + - - 1.243337 + - 0.837603 + - 0.0 + - - 1.068261 + - -1.011342 + - 0.0 + - - -1.165419 + - -0.733533 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index f6b44958e4..e3d3f84960 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.50023624242214 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659709 + - -0.020405 + - -1.4e-05 + - - -0.743498 + - 0.121564 + - -5.8e-05 + - - 1.023505 + - -0.544904 + - 0.890883 + - - 1.082081 + - 0.983593 + - -0.000184 + - - 1.023529 + - -0.545215 + - -0.890718 + - - -1.140431 + - -0.749267 + - 8.0e-05 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index 5944f1c1d6..444f24c008 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.74688290807505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.525902 + - -1.9e-05 + - 9.0e-06 + - - 0.791795 + - 9.1e-05 + - -8.0e-05 + - - -1.034975 + - -0.667379 + - -0.776673 + - - -1.035083 + - 1.006249 + - -0.189476 + - - -1.034916 + - -0.339054 + - 0.966304 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index dfc8993a51..a20386df7f 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -46,6 +46,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.567136636733085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.570533 + - 5.0e-06 + - -0.01385 + - - 0.786261 + - -1.8e-05 + - -0.006207 + - - -1.001741 + - -0.908189 + - -0.456659 + - - -0.868502 + - 0.000411 + - 1.051731 + - - -1.001705 + - 0.907885 + - -0.457338 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 9552cd01c3..113b408779 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.919699147903893 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.159198 + - -0.6219 + - 0.093425 + - - 1.247605 + - 0.06167 + - -0.03439 + - - 0.062363 + - 0.926656 + - -0.205231 + - - -1.071674 + - 0.426534 + - 0.427745 + - - -1.55332 + - -0.77506 + - -0.135072 + - - -0.096847 + - 1.06531 + - -1.283076 + - - 0.28113 + - 1.89948 + - 0.235464 + - - -1.79692 + - -0.642673 + - -1.196111 + - - -2.456704 + - -1.037076 + - 0.410706 + - - -0.823294 + - -1.585294 + - -0.034082 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index 4d35c35c39..ffe12e5f4f 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.65453668712263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.515561 + - 1.1e-05 + - -8.0e-06 + - - 0.420699 + - 3.1e-05 + - 3.1e-05 + - - -1.851432 + - 0.506539 + - -0.898818 + - - -1.851492 + - 0.525118 + - 0.888054 + - - -1.851461 + - -1.031639 + - 0.010717 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index b95ecb61a8..0296bda556 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.182516411185276 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.63079 + - 5.0e-06 + - 3.5e-05 + - - -0.747869 + - -9.0e-06 + - -2.8e-05 + - - 0.985917 + - 0.893731 + - -0.515807 + - - 0.985832 + - -0.00012 + - 1.031977 + - - 0.985901 + - -0.893606 + - -0.516017 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index 1bd9db92b9..ba0ef0a899 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -80.90645626346593 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.355279 + - -0.400015 + - -0.000155 + - - 0.468504 + - 0.719941 + - -0.00053 + - - -0.829444 + - 0.429881 + - 0.000154 + - - -1.3006 + - -0.668827 + - 0.00104 + - - 1.195668 + - -1.012785 + - -0.887108 + - - 2.358342 + - 0.016858 + - -0.00082 + - - 1.196368 + - -1.011635 + - 0.887717 + - - -1.410241 + - 1.361713 + - -0.000221 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index 632c0aa8cf..f42e46f1c1 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.060929298496166 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115719 + - -0.223396 + - -0.020823 + - - -0.024306 + - 0.599561 + - 0.026208 + - - -1.155986 + - -0.261257 + - 0.102784 + - - 1.959963 + - 0.46708 + - -0.029036 + - - 1.131391 + - -0.83685 + - -0.927202 + - - 1.174165 + - -0.866291 + - 0.860965 + - - -1.570665 + - -0.105184 + - -0.752557 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index 280f2e6d41..598999a640 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.511959851822052 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.458882 + - -1.238647 + - 0.00023 + - - -0.61276 + - -0.049247 + - 3.1e-05 + - - -1.621045 + - 0.583731 + - -6.3e-05 + - - 0.525969 + - 0.743646 + - -0.000118 + - - 1.746773 + - 0.005294 + - -8.0e-06 + - - 1.83127 + - -0.612721 + - 0.892647 + - - 1.831245 + - -0.613025 + - -0.892455 + - - 2.510206 + - 0.779288 + - -0.000151 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index 2fb5babba2..b49ce7489c 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.600685412949494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.626621 + - -0.13454 + - -7.5e-05 + - - 0.35535 + - 0.50359 + - -0.00038 + - - -0.671612 + - -0.43305 + - 0.000331 + - - -1.715653 + - 0.082638 + - 7.5e-05 + - - 2.170703 + - 0.174041 + - -0.892289 + - - 1.498131 + - -1.217554 + - 0.000788 + - - 2.170954 + - 0.175433 + - 0.891501 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index 9d2bede380..1f17521853 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.44766955744232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.982271 + - -0.723656 + - -0.136822 + - - 1.32013 + - 0.596754 + - 0.233754 + - - -0.107879 + - 0.706558 + - -0.259512 + - - -0.89308 + - -0.281255 + - 0.360764 + - - -2.224322 + - -0.268301 + - -0.070164 + - - 1.434358 + - -1.563798 + - 0.289739 + - - 2.008505 + - -0.855593 + - -1.221364 + - - 3.008884 + - -0.76429 + - 0.230124 + - - 1.323284 + - 0.726983 + - 1.319015 + - - 1.885849 + - 1.432555 + - -0.187239 + - - -0.514285 + - 1.703575 + - -0.033874 + - - -0.141672 + - 0.578826 + - -1.353266 + - - -2.7517 + - -1.059264 + - 0.461456 + - - -2.299791 + - -0.453579 + - -1.150266 + - - -2.709702 + - 0.692563 + - 0.149002 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 152c8972f2..aef1258c40 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -40,6 +40,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.13888389288146 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - 9.8e-05 + - 0.0 + - - -0.948619 + - -0.514931 + - 0.0 + - - 0.02834 + - 1.079131 + - 0.0 + - - 0.920287 + - -0.564015 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index 34893651e6..01f83264a3 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.5088429737637 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.597958 + - -0.016238 + - -1.4e-05 + - - -0.812749 + - 0.149773 + - -4.6e-05 + - - 1.078068 + - -0.547169 + - -0.882799 + - - 1.091997 + - 0.975059 + - -0.000138 + - - 1.078055 + - -0.546943 + - 0.882914 + - - -1.2125 + - -0.7937 + - 7.1e-05 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index db18a96ade..57a203b2d0 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.68915946383505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.624517 + - -0.012902 + - 7.2e-05 + - - -0.797958 + - 0.153333 + - 0.000758 + - - 0.960625 + - -0.58232 + - -0.878727 + - - 1.125357 + - 0.955283 + - 0.001651 + - - 0.961109 + - -0.585433 + - 0.876662 + - - -1.209795 + - -0.783179 + - -0.000788 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 761b162d4d..5098ac8279 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.509349597587894 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.703466 + - 3.0e-06 + - 0.018034 + - - 0.746322 + - 1.1e-05 + - -0.119349 + - - -1.113257 + - 0.877787 + - -0.48398 + - - -1.072075 + - -4.5e-05 + - 1.05261 + - - -1.113256 + - -0.877734 + - -0.484062 + - - 1.148228 + - 0.812488 + - 0.32734 + - - 1.14823 + - -0.812505 + - 0.327269 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index a60393951f..23c48ee39a 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.98230838467118 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.216441 + - 1.1e-05 + - 0.050536 + - - -0.754815 + - 1.1e-05 + - -0.361485 + - - 0.054058 + - -1.189114 + - 0.159339 + - - 1.520835 + - -0.775236 + - -0.029425 + - - 1.520843 + - 0.775232 + - -0.029385 + - - 0.054065 + - 1.189117 + - 0.15937 + - - -2.73654 + - 0.882499 + - -0.32804 + - - -2.307551 + - -3.0e-06 + - 1.140375 + - - -2.736547 + - -0.882464 + - -0.328063 + - - -0.695239 + - 2.4e-05 + - -1.456954 + - - -0.168877 + - -1.325228 + - 1.222957 + - - -0.192537 + - -2.125339 + - -0.344236 + - - 2.161957 + - -1.187488 + - 0.750034 + - - 1.900831 + - -1.152849 + - -0.9802 + - - 1.900868 + - 1.152892 + - -0.98013 + - - 2.16195 + - 1.187434 + - 0.750113 + - - -0.16888 + - 1.325213 + - 1.222988 + - - -0.192516 + - 2.125354 + - -0.344189 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index 85b071b423..0bff2ed779 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -45,6 +45,45 @@ calculated_data: - F - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -109.46031735668134 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.500429 + - - -1.098813 + - 0.0 + - -0.288634 + - - 1.098813 + - 0.0 + - -0.288634 + - - 0.0 + - -0.911346 + - 1.102731 + - - 0.0 + - 0.911346 + - 1.102731 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 8e78f83e87..36cb2ba68b 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -34,6 +34,35 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 94.1760937228023 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.111979 + - - -0.995383 + - 0.0 + - -0.306474 + - - 0.995383 + - 0.0 + - -0.306474 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index 322159885d..05d429c96d 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -40,6 +40,40 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.18566485218622 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.500205 + - - 0.0 + - 0.0 + - -0.735901 + - - 0.93718 + - 0.0 + - 1.070865 + - - -0.93718 + - 0.0 + - 1.070865 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index f26e216c4d..35d8da0a53 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - C - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 145.42789848185788 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.161381 + - - 0.0 + - 0.0 + - -0.961415 + isotopes: + - 12 + - 1 + symbols: + - C + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index 74ac615636..4a435bbcf3 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -39,6 +39,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 260.95816391217255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7e-05 + - 0.000105 + - 0.0 + - - 0.076537 + - 1.089283 + - 0.0 + - - -0.981498 + - -0.478219 + - 0.0 + - - 0.905021 + - -0.610748 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index f733a585ce..aae16e791b 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.081284850072946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.03406 + - -0.215081 + - -2.0e-06 + - - -0.061473 + - 0.605575 + - -5.0e-06 + - - -1.219987 + - -0.276158 + - 8.0e-06 + - - 1.057077 + - -0.876517 + - -0.888236 + - - 1.943866 + - 0.412605 + - -1.2e-05 + - - 1.057085 + - -0.8765 + - 0.888245 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index 80c7e548b2..b278e02b78 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.01236537136371 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.083248 + - -0.181802 + - -3.0e-05 + - - -0.158115 + - 0.537332 + - -0.000148 + - - -1.174229 + - -0.272883 + - 0.000187 + - - 1.139916 + - -0.798923 + - 0.895724 + - - 1.139761 + - -0.799482 + - -0.895409 + - - 1.863847 + - 0.576194 + - -0.000334 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 3cf3bba8bf..44a0c41fb7 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.347890783401652 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.768652 + - -0.296362 + - 0.178396 + - - -0.507684 + - 0.161928 + - -0.501594 + - - 1.08408 + - -0.525063 + - 0.049599 + - - 0.381646 + - 1.141877 + - 0.153652 + - - -1.621154 + - -0.367956 + - 1.256616 + - - -2.57797 + - 0.412223 + - -0.017463 + - - -2.078292 + - -1.274891 + - -0.189465 + - - -0.573684 + - 0.239944 + - -1.581461 + - - 0.870104 + - 1.891107 + - -0.456733 + - - 0.116028 + - 1.468426 + - 1.15245 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index 2402fdc586..57d39d74db 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -39,6 +39,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.44806303026529 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086644 + - 0.612249 + - 0.0 + - - -1.0e-06 + - 2.0e-06 + - 0.0 + - - -1.073546 + - 0.634938 + - 0.0 + - - -0.013098 + - -1.247182 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index 5f9c21167f..1652c0f28f 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -45,6 +45,45 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.818858054154894 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.105454 + - 0.56272 + - 0.0 + - - -0.142838 + - -0.036235 + - 0.0 + - - -0.144937 + - -1.237966 + - 0.0 + - - -1.050218 + - 0.727771 + - 0.0 + - - 1.715576 + - -0.188672 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index d3e8285c15..5db7ba4933 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - N - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.15910812449291 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.607977 + - - 0.0 + - 0.0 + - -0.531872 + isotopes: + - 14 + - 16 + symbols: + - N + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index 2219baab7f..f6638e0db1 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - C - N + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 113.70886160322245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.623793 + - - 0.0 + - 0.0 + - -0.534653 + isotopes: + - 12 + - 14 + symbols: + - C + - N charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 8d6e3e0c56..0fe033c576 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -33,6 +33,35 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.28897239104704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.45802 + - - -1.060747 + - 0.0 + - -0.200409 + - - 1.060747 + - 0.0 + - -0.200409 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 804caba188..733a75521e 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.447876314838727 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.276323 + - -1.073721 + - 1.5e-05 + - - 1.714566 + - -1.0e-06 + - 0.0 + - - 2.276324 + - 1.073718 + - -1.5e-05 + - - 0.240765 + - 0.0 + - 0.0 + - - -0.425894 + - -1.211854 + - 2.6e-05 + - - -1.810382 + - -1.203781 + - 2.6e-05 + - - -2.500591 + - 1.0e-06 + - 0.0 + - - -1.810381 + - 1.203782 + - -2.6e-05 + - - -0.425893 + - 1.211854 + - -2.6e-05 + - - 0.138148 + - -2.132864 + - 4.6e-05 + - - -2.350887 + - -2.140982 + - 4.7e-05 + - - -3.583048 + - 1.0e-06 + - 0.0 + - - -2.350884 + - 2.140983 + - -4.7e-05 + - - 0.13815 + - 2.132864 + - -4.6e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index e476e353bb..da472d2dc3 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -34,6 +34,35 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.726244801385154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.318427 + - - -1.091189 + - 0.0 + - -0.139175 + - - 1.091189 + - 0.0 + - -0.139175 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 3e44219122..425771fb00 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.780407084789122 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.315077 + - 0.000291 + - -0.00388 + - - 0.173329 + - -1.1e-05 + - -0.009339 + - - 0.72624 + - 1.076154 + - 0.003536 + - - 0.725667 + - -1.076484 + - 0.002666 + - - -1.655811 + - -0.902394 + - -0.499661 + - - -1.621091 + - -0.002213 + - 1.04062 + - - -1.655531 + - 0.905372 + - -0.49544 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index 67f9097804..bf6095f7a9 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -33,6 +33,35 @@ calculated_data: - O - N - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 228.41017858018859 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.109092 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.109092 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index d9f06afdf3..259cc22755 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -40,6 +40,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.542889800081763 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.64586 + - -1.024892 + - 0.0 + - - -0.053628 + - -9.0e-06 + - 0.0 + - - 0.645652 + - 1.025016 + - 0.0 + - - -1.246038 + - -0.000129 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index c6b0908100..0c5843c006 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -33,6 +33,35 @@ calculated_data: - Cl - N - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.515700874017144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.053019 + - -0.059186 + - 0.0 + - - -0.797934 + - 0.52191 + - 0.0 + - - -1.537709 + - -0.327641 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index 16e3e97ca2..13d9d60ec8 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -33,6 +33,35 @@ calculated_data: - N - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.47353839630867 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.555146 + - 0.156836 + - 0.0 + - - -0.619246 + - -0.039658 + - 0.0 + - - 1.057672 + - -0.776002 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index bfcbd16141..311276ae0d 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -39,6 +39,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.158613031165853 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.160058 + - -0.51611 + - 0.0 + - - -1.048346 + - 0.252337 + - 0.0 + - - 1.070832 + - 0.07071 + - 0.0 + - - 0.914573 + - 1.033828 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index 156952d620..d9f90ca3fe 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -33,6 +33,35 @@ calculated_data: - N - N - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.540700746002127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.188265 + - - 0.0 + - 0.0 + - 0.073053 + - - 0.0 + - 0.0 + - -1.103119 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index 004361e810..d2f721968e 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -40,6 +40,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.7547872170237 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.536405 + - -0.030461 + - 0.0 + - - 0.728906 + - 0.007646 + - 0.0 + - - -1.038946 + - 0.067093 + - -0.874068 + - - -1.038946 + - 0.067093 + - 0.874068 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index 579e65c1dc..5cf33d8dad 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -39,6 +39,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.0384133033715433 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.252145 + - -3.0e-06 + - 0.0 + - - -0.588216 + - 1.0e-06 + - 0.0 + - - -1.069904 + - 1.078499 + - 0.0 + - - -1.069909 + - -1.078496 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 8c8b37346d..a6a162fcf1 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -63,6 +63,60 @@ calculated_data: - S - S - S + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.91625744026497 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.198959 + - -0.81296 + - 0.496778 + - - 2.129734 + - 0.980049 + - -0.496777 + - - 0.81296 + - 2.198959 + - 0.496778 + - - -0.980049 + - 2.129734 + - -0.496777 + - - -2.198959 + - 0.81296 + - 0.496778 + - - -2.129734 + - -0.980049 + - -0.496777 + - - -0.81296 + - -2.198959 + - 0.496778 + - - 0.980049 + - -2.129734 + - -0.496777 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 2d02d26e2e..2beeec20f5 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.52162227743739 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.344901 + - 0.0 + - 1.696654 + - - 0.693341 + - 0.0 + - 0.533463 + - - 1.391381 + - 0.0 + - -0.656199 + - - 0.692857 + - 0.0 + - -1.854983 + - - -0.692857 + - 0.0 + - -1.854983 + - - -1.391381 + - 0.0 + - -0.656199 + - - -0.693341 + - 0.0 + - 0.533463 + - - -1.344901 + - 0.0 + - 1.696654 + - - 2.472792 + - 0.0 + - -0.627231 + - - 1.237633 + - 0.0 + - -2.789463 + - - -1.237633 + - 0.0 + - -2.789463 + - - -2.472792 + - 0.0 + - -0.627231 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index ee6076a492..b631d2b564 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.442517974824494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000483 + - -1.060507 + - -0.003107 + - - -1.030616 + - -0.063828 + - -0.00137 + - - -0.000555 + - 1.073703 + - 0.000671 + - - 1.030613 + - -0.062825 + - -0.001356 + - - -1.660935 + - -0.131343 + - -0.892208 + - - -1.66099 + - -0.134502 + - 0.889184 + - - -0.000866 + - 1.699894 + - 0.889959 + - - -0.000855 + - 1.703085 + - -0.886361 + - - 1.661042 + - -0.132885 + - 0.889206 + - - 1.66101 + - -0.129727 + - -0.892185 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index 6038de5987..d75d03aca2 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.442397333934574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.729518 + - -0.370292 + - -3.4e-05 + - - 4.0e-06 + - 0.842109 + - 2.0e-06 + - - -0.729567 + - -0.370258 + - 1.4e-05 + - - 1.264283 + - -0.590947 + - 0.918866 + - - 1.264223 + - -0.590929 + - -0.918973 + - - -1.264281 + - -0.590888 + - 0.918949 + - - -1.264342 + - -0.59087 + - -0.91889 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index 74fd8df8f9..a6e70638e9 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -40,6 +40,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.062951117088595 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.249752 + - -0.116384 + - 0.0 + - - -0.026392 + - 0.037488 + - 0.0 + - - -1.191499 + - 0.001295 + - 0.0 + - - 2.127399 + - 0.497514 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index a055b6fbd5..11a0a6e06b 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -33,6 +33,35 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 203.92887745253438 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.51315 + - - 0.0 + - 0.0 + - -0.585495 + - - 0.0 + - 0.0 + - 1.609925 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 52020e621c..d2106d9a5e 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -39,6 +39,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.87398373514245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -8.2e-05 + - -0.057023 + - - -0.035548 + - -0.941184 + - 0.195183 + - - 0.832745 + - 0.439649 + - 0.195365 + - - -0.797229 + - 0.501208 + - 0.195354 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index fb239b2794..3575aa7f84 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -33,6 +33,35 @@ calculated_data: - F - O - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.501315406082626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.087399 + - 0.0 + - 0.261554 + - - 0.0 + - 0.0 + - -0.589182 + - - -1.087399 + - 0.0 + - 0.261554 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index d46ff4b7cb..8f6f91689e 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -33,6 +33,35 @@ calculated_data: - O - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.35234341488115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.061844 + - 0.0 + - 0.212107 + - - 0.0 + - 0.0 + - -0.424213 + - - -1.061844 + - 0.0 + - 0.212107 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index 682ff37e5d..a1fe0f5533 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -39,6 +39,40 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.840016227626758 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.496245 + - -0.307326 + - -0.119816 + - - 0.485672 + - 0.641654 + - 0.027193 + - - -1.035612 + - -0.123061 + - -0.002662 + - - 1.675362 + - -0.569835 + - 0.793599 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index a647af2460..417d80c70d 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -45,6 +45,45 @@ calculated_data: - N - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.22916715954489478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2747 + - -0.464631 + - -2.0e-06 + - - 0.527742 + - 0.721866 + - 0.0 + - - -0.816382 + - 0.538827 + - 1.0e-06 + - - -1.160343 + - -0.588794 + - -1.0e-06 + - - 0.570759 + - -1.145616 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 026460caeb..ba0bc1bda9 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.38619101949597 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.168091 + - -0.749329 + - 0.0 + - - 1.191446 + - 0.64578 + - 0.0 + - - 9.4e-05 + - 1.361961 + - 0.0 + - - -1.191357 + - 0.645945 + - 0.0 + - - -1.168196 + - -0.749167 + - 0.0 + - - -0.000108 + - -1.545717 + - 0.0 + - - 2.144526 + - -1.24437 + - 0.0 + - - 2.140701 + - 1.181641 + - 0.0 + - - 0.00017 + - 2.448326 + - 0.0 + - - -2.140538 + - 1.181939 + - 0.0 + - - -2.1447 + - -1.244072 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 43775a8ce7..ee06a67451 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.93648519512212 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.84507 + - 0.029251 + - 0.0 + - - 1.122978 + - 1.211519 + - 0.0 + - - -0.263607 + - 1.19063 + - 1.0e-06 + - - -0.935726 + - -0.02552 + - 2.0e-06 + - - -0.218668 + - -1.215886 + - 1.0e-06 + - - 1.164573 + - -1.18113 + - 0.0 + - - -2.291179 + - -0.109705 + - 3.0e-06 + - - 2.926679 + - 0.049117 + - -1.0e-06 + - - 1.63885 + - 2.163548 + - 0.0 + - - -0.823168 + - 2.120106 + - 2.0e-06 + - - -0.758558 + - -2.153577 + - 2.0e-06 + - - 1.717542 + - -2.112171 + - 0.0 + - - -2.669023 + - 0.771447 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 129b4f68e1..8c1dd416d6 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -88,6 +88,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.103396333808828 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.771989 + - 4.0e-06 + - 0.0 + - - 1.079158 + - 1.218963 + - 0.0 + - - -0.28818 + - 1.234888 + - 0.0 + - - -1.044718 + - -3.0e-06 + - 0.0 + - - -0.288173 + - -1.23489 + - 0.0 + - - 1.079165 + - -1.218959 + - 0.0 + - - -2.286575 + - -7.0e-06 + - 0.0 + - - 2.854484 + - 7.0e-06 + - 0.0 + - - 1.635775 + - 2.147721 + - 0.0 + - - -0.852448 + - 2.158534 + - 0.0 + - - -0.852436 + - -2.15854 + - 0.0 + - - 1.635787 + - -2.147713 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 9ea029c7c0..6132e93e79 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -82,6 +82,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 92.62836617018677 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.218871 + - -0.766832 + - 0.0 + - - 1.206163 + - 0.627717 + - 0.0 + - - 4.0e-06 + - 1.315062 + - 0.0 + - - -1.206159 + - 0.627724 + - 0.0 + - - -1.218875 + - -0.766825 + - 0.0 + - - -4.0e-06 + - -1.389162 + - 0.0 + - - 2.151303 + - -1.317232 + - 0.0 + - - 2.142613 + - 1.172505 + - 0.0 + - - 8.0e-06 + - 2.39752 + - 0.0 + - - -2.142606 + - 1.172518 + - 0.0 + - - -2.151311 + - -1.317219 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 54a74869c3..3d6385a3e2 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.98305127138698 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.246189 + - 0.262299 + - 0.024276 + - - 1.348839 + - 1.320696 + - -0.030858 + - - -0.012856 + - 1.081755 + - -0.063989 + - - -0.511057 + - -0.221945 + - -0.039111 + - - 0.402363 + - -1.273812 + - 0.007634 + - - 1.767564 + - -1.037382 + - 0.041815 + - - -1.950149 + - -0.528397 + - -0.061378 + - - -2.953457 + - 0.330448 + - 0.072043 + - - 3.311659 + - 0.452329 + - 0.04835 + - - 1.714995 + - 2.339516 + - -0.053038 + - - -0.69548 + - 1.920171 + - -0.119931 + - - 0.033988 + - -2.29325 + - 0.021242 + - - 2.457568 + - -1.870862 + - 0.080735 + - - -2.188428 + - -1.580402 + - -0.191271 + - - -3.980321 + - -0.008861 + - 0.040716 + - - -2.797625 + - 1.391855 + - 0.222662 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 72109121ba..1696661c56 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 281.818434946671 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.266208 + - -0.815944 + - 0.0 + - - 1.207375 + - 0.606658 + - 0.0 + - - 0.000123 + - 1.28721 + - 0.0 + - - -1.207256 + - 0.606884 + - 0.0 + - - -1.266356 + - -0.815706 + - 0.0 + - - -0.000108 + - -1.174291 + - 0.0 + - - 2.176851 + - -1.39656 + - 0.0 + - - 2.162582 + - 1.118667 + - 0.0 + - - 0.000225 + - 2.368325 + - 0.0 + - - -2.162366 + - 1.119073 + - 0.0 + - - -2.177108 + - -1.396151 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 94a08cce00..ccdb02123e 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -39,6 +39,40 @@ calculated_data: - O - Cl - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.45349324964165 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.495414 + - - 0.0 + - 0.0 + - 1.665701 + - - -1.445571 + - 0.0 + - -0.479426 + - - 1.445571 + - 0.0 + - -0.479426 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 904599740d..1aa1d2d080 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.480167622144572 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.373542 + - -0.060496 + - 0.307555 + - - 0.800298 + - 1.173639 + - -0.205955 + - - -0.655515 + - 1.286087 + - 0.226757 + - - -1.447512 + - 0.063744 + - -0.231389 + - - -0.766032 + - -1.223499 + - 0.226724 + - - 0.69403 + - -1.239448 + - -0.205987 + - - 2.359814 + - -0.103927 + - 0.096233 + - - 0.845648 + - 1.223034 + - -1.309099 + - - 1.377271 + - 2.015116 + - 0.182285 + - - -1.092432 + - 2.201121 + - -0.179526 + - - -0.691453 + - 1.359014 + - 1.317412 + - - -2.472593 + - 0.108882 + - 0.142457 + - - -1.509321 + - 0.06648 + - -1.325664 + - - -1.281693 + - -2.096573 + - -0.179582 + - - -0.808243 + - -1.293013 + - 1.317377 + - - 1.194798 + - -2.128397 + - 0.182231 + - - 0.734863 + - -1.292609 + - -1.309131 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index c7505a8756..2f9e7be69e 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -46,6 +46,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.86092317211603 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117 + - -3.0e-06 + - -4.0e-06 + - - -0.200091 + - 0.0 + - -1.0e-06 + - - -1.479094 + - 3.0e-06 + - 1.0e-06 + - - 1.683433 + - 0.927207 + - -6.0e-06 + - - 1.683429 + - -0.927214 + - -6.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index 79dfc0b803..4d63309407 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.59466872682834 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.981936 + - 0.03587 + - 0.063421 + - - 0.650409 + - 0.759736 + - -0.022344 + - - -0.540949 + - -0.172452 + - 0.133692 + - - -1.754256 + - 0.440081 + - 0.062696 + - - -0.433766 + - -1.365943 + - 0.307669 + - - 2.061299 + - -0.723897 + - -0.71327 + - - 2.088574 + - -0.467966 + - 1.023408 + - - 2.806087 + - 0.740608 + - -0.053376 + - - 0.552562 + - 1.277284 + - -0.981497 + - - 0.579724 + - 1.532336 + - 0.749339 + - - -2.581463 + - -0.120481 + - 0.158219 + - - -1.844827 + - 1.427403 + - -0.081232 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index b2ea9b98cf..a2fba6e07b 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.380292325700232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.267722 + - -0.259869 + - -6.8e-05 + - - 0.0 + - 0.584768 + - -2.7e-05 + - - -1.267722 + - -0.259869 + - 8.5e-05 + - - 1.307616 + - -0.904467 + - -0.881503 + - - 1.307712 + - -0.904409 + - 0.881404 + - - 2.164296 + - 0.362304 + - -0.000138 + - - 5.2e-05 + - 1.241302 + - 0.874482 + - - -5.2e-05 + - 1.241229 + - -0.87459 + - - -2.164296 + - 0.362304 + - 0.000102 + - - -1.307712 + - -0.904483 + - -0.881334 + - - -1.307616 + - -0.904394 + - 0.881573 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 472b6d6c40..3b4dc7927e 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.669303265013648 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.22831 + - -0.16217 + - -6.0e-06 + - - -0.13454 + - 0.451707 + - -2.0e-05 + - - -1.273917 + - -0.222194 + - 1.7e-05 + - - 1.174861 + - -1.251561 + - 4.2e-05 + - - 1.797544 + - 0.154659 + - 0.877684 + - - 1.797527 + - 0.154582 + - -0.877735 + - - -0.168906 + - 1.538168 + - -6.6e-05 + - - -2.231242 + - 0.283628 + - 4.0e-06 + - - -1.289881 + - -1.307017 + - 6.3e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index 6d164a7aba..bf78b7a262 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.78241078477695 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.433875 + - -0.502468 + - -2.0e-06 + - - 0.540568 + - 0.724312 + - -0.000229 + - - -0.931546 + - 0.421315 + - 0.00031 + - - -1.406378 + - -0.680294 + - 0.000875 + - - 1.246251 + - -1.119665 + - 0.878515 + - - 1.245749 + - -1.120355 + - -0.877927 + - - 2.484683 + - -0.212366 + - -0.000417 + - - 0.730483 + - 1.364871 + - -0.869538 + - - 0.730979 + - 1.365554 + - 0.868467 + - - -1.590756 + - 1.315472 + - 0.00015 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 503a39cbe6..255598e720 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -76,6 +76,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.83660217836492 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.234226 + - -0.211792 + - 0.04755 + - - -0.079533 + - 0.560564 + - -0.002649 + - - -1.281206 + - -0.301277 + - 0.116129 + - - 1.322151 + - -0.766702 + - 0.984097 + - - 2.091245 + - 0.45915 + - -0.026224 + - - 1.295118 + - -0.929805 + - -0.772387 + - - -0.084035 + - 1.313661 + - 0.800302 + - - -0.133775 + - 1.143716 + - -0.929589 + - - -2.26778 + - 0.091473 + - -0.090309 + - - -1.206041 + - -1.308098 + - 0.506787 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index aa322d34f7..6e7382105e 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.500277945152515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.501473 + - 0.099457 + - 0.148287 + - - -0.149023 + - -0.044232 + - -0.483413 + - - 1.037693 + - 0.611826 + - 0.057016 + - - 0.823309 + - -0.777288 + - 0.244915 + - - -1.406421 + - 0.332243 + - 1.209418 + - - -2.070749 + - -0.826291 + - 0.048326 + - - -2.064799 + - 0.89886 + - -0.337309 + - - -0.150892 + - -0.268141 + - -1.548456 + - - 0.94394 + - 1.220177 + - 0.952745 + - - 1.863377 + - 0.870566 + - -0.599406 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 72eca0b450..a63349f34b 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.91490205388855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.237185 + - -9.6e-05 + - 0.000114 + - - -0.218229 + - -2.7e-05 + - 3.5e-05 + - - -1.415265 + - -6.0e-06 + - -2.3e-05 + - - 1.622493 + - -0.099963 + - 1.015779 + - - 1.62265 + - 0.929357 + - -0.421243 + - - 1.622536 + - -0.82979 + - -0.594124 + - - -2.478543 + - 8.0e-06 + - -8.0e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index bc1a2deb3d..c16f8546f6 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -46,6 +46,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 135.2033799757964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.264791 + - -0.027005 + - -0.038186 + - - 0.0 + - 1.0e-06 + - -0.038186 + - - -1.264791 + - 0.027006 + - -0.038186 + - - 2.327938 + - -0.049705 + - -0.038186 + - - -2.327938 + - 0.049707 + - -0.038186 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index ecb8db6bf2..61821687e2 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.55787978276169 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.135445 + - 0.717486 + - 0.0 + - - 0.000245 + - 1.408587 + - 0.0 + - - -1.135217 + - 0.717904 + - 0.0 + - - -1.190385 + - -0.667826 + - 0.0 + - - -0.000265 + - -1.375581 + - 0.0 + - - 1.190136 + - -0.668317 + - 0.0 + - - 2.050297 + - 1.301325 + - 0.0 + - - -2.049868 + - 1.302054 + - 0.0 + - - -2.146026 + - -1.175152 + - 0.0 + - - -0.000493 + - -2.458441 + - 0.0 + - - 2.145658 + - -1.175884 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index a796ff0fcc..59addaf027 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.3249313945929504 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001915 + - -1.16513 + - -0.346211 + - - -1.153726 + - -0.44692 + - 0.172113 + - - -0.775044 + - 1.020774 + - -0.057301 + - - 0.771814 + - 1.023281 + - -0.057242 + - - 1.155244 + - -0.443198 + - 0.172097 + - - 0.003489 + - -2.1391 + - -0.078256 + - - -2.063649 + - -0.739368 + - -0.353565 + - - -1.310934 + - -0.626554 + - 1.248071 + - - -1.156354 + - 1.36399 + - -1.018563 + - - -1.194302 + - 1.66778 + - 0.712697 + - - 1.188906 + - 1.671577 + - 0.712848 + - - 1.15209 + - 1.367819 + - -1.018439 + - - 1.313069 + - -0.622365 + - 1.248042 + - - 2.06609 + - -0.732682 + - -0.353622 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index 1dac5801fc..f0a439d085 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.36824629574801 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.274636 + - -0.589131 + - 0.617188 + - - -1.604397 + - 0.175001 + - -0.512244 + - - -0.088954 + - 1.026182 + - -0.013323 + - - 1.075527 + - -0.310134 + - -0.093536 + - - 2.468973 + - 0.079584 + - 0.331106 + - - 0.782321 + - -1.420512 + - -0.446529 + - - -3.193114 + - -1.056502 + - 0.255945 + - - -2.53055 + - 0.073081 + - 1.445099 + - - -1.618524 + - -1.375236 + - 0.989489 + - - -1.337078 + - -0.491044 + - -1.332077 + - - -2.25364 + - 0.957963 + - -0.905238 + - - 2.580175 + - 1.154388 + - 0.465611 + - - 3.175424 + - -0.278031 + - -0.417709 + - - 2.692081 + - -0.423946 + - 1.273235 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index 9593e05e96..5ab077e64b 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.43550815178843 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.611139 + - -1.282529 + - 0.754314 + - - 1.311758 + - -0.174462 + - -0.244566 + - - 2.506106 + - 0.743714 + - -0.470005 + - - -0.10049 + - 0.844922 + - 0.293128 + - - -1.465775 + - -0.187592 + - -0.168233 + - - -1.340189 + - -1.248692 + - -0.718612 + - - -2.808176 + - 0.392559 + - 0.201806 + - - 0.748829 + - -1.934649 + - 0.885188 + - - 2.444179 + - -1.889703 + - 0.391501 + - - 1.88963 + - -0.866711 + - 1.724782 + - - 0.997108 + - -0.616711 + - -1.190379 + - - 2.805465 + - 1.239602 + - 0.456108 + - - 3.355459 + - 0.1541 + - -0.820452 + - - 2.289807 + - 1.509664 + - -1.215056 + - - -3.247486 + - -0.233024 + - 0.980561 + - - -2.736429 + - 1.417025 + - 0.563611 + - - -3.459155 + - 0.350319 + - -0.671318 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index 2fc24fc35a..dd4b04df3f 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -183.82179712036373 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.679889 + - -0.200944 + - 0.477007 + - - -1.538329 + - -0.077959 + - -0.216312 + - - -1.260822 + - -0.789026 + - -1.142315 + - - -0.69708 + - 1.063648 + - 0.293106 + - - 0.696433 + - 1.061424 + - -0.3019 + - - 1.53798 + - -0.075808 + - 0.216726 + - - 1.260639 + - -0.779451 + - 1.148433 + - - 2.67959 + - -0.204082 + - -0.47555 + - - -3.168051 + - -0.938443 + - 0.090904 + - - -1.21961 + - 1.988733 + - 0.038119 + - - -0.664858 + - 1.008099 + - 1.381195 + - - 1.218723 + - 1.988678 + - -0.054406 + - - 0.664219 + - 0.997071 + - -1.389505 + - - 3.167933 + - -0.938313 + - -0.083494 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index 22faa65959..f9e5559b9a 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.55660975817101 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.956456 + - -0.202531 + - 8.6e-05 + - - 1.870365 + - 0.16411 + - 8.5e-05 + - - 0.479175 + - 0.601769 + - 8.4e-05 + - - -0.479173 + - -0.601765 + - 8.4e-05 + - - -1.870363 + - -0.164106 + - 8.5e-05 + - - -2.956454 + - 0.202536 + - 8.6e-05 + - - 0.306119 + - 1.223824 + - -0.879087 + - - 0.306118 + - 1.223824 + - 0.879255 + - - -0.306116 + - -1.22382 + - 0.879255 + - - -0.306117 + - -1.22382 + - -0.879087 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 1819d5349e..7c7eed70e9 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - S - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.80515141720919 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.07927 + - - 0.0 + - 0.0 + - -1.263641 + isotopes: + - 32 + - 1 + symbols: + - S + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index ef5b7ac5fa..c62b816dee 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -57,6 +57,55 @@ calculated_data: - F - F - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -290.70113322307003 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.545625 + - -1.228401 + - 0.802313 + - - -1.438292 + - 0.616999 + - -0.033479 + - - 0.289987 + - 0.748807 + - 1.343677 + - - 1.438292 + - -0.616999 + - 0.033479 + - - -0.289987 + - -0.748807 + - -1.343677 + - - 0.545625 + - 1.228401 + - -0.802313 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index f38db1cf38..68faec9811 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -33,6 +33,35 @@ calculated_data: - O - S - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.88059586596379 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.228898 + - 0.0 + - 0.362307 + - - 0.0 + - 0.0 + - -0.362812 + - - -1.228898 + - 0.0 + - 0.362307 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 675c4c8907..0367923b25 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - S - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.722635799345653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.491808 + - - 0.0 + - 0.0 + - -0.985004 + isotopes: + - 32 + - 16 + symbols: + - S + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index cf9d346529..b638594594 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -39,6 +39,40 @@ calculated_data: - O - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.89267266923511 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -3.5e-05 + - - 0.0 + - 0.0 + - -1.41561 + - - -1.225934 + - 0.0 + - 0.707795 + - - 1.225934 + - 0.0 + - 0.707795 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index 4b8122bd5e..54a79a7e62 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -57,6 +57,55 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -160.9764806716377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.035807 + - -0.65841 + - 0.83184 + - - -1.0e-06 + - 6.0e-06 + - -0.1595 + - - -0.631018 + - 1.07492 + - -0.825192 + - - 1.035818 + - 0.658338 + - 0.831883 + - - 0.631008 + - -1.074849 + - -0.825293 + - - -1.681842 + - 0.003443 + - 1.105975 + - - 1.681856 + - -0.003539 + - 1.105956 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index df80dee999..5f301576db 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -45,6 +45,45 @@ calculated_data: - Cl - Cl - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -76.74052299912674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-06 + - -1.174781 + - -1.241112 + - - -1.0e-06 + - -0.501705 + - 0.0 + - - -1.552309 + - 0.788844 + - 1.0e-06 + - - 1.552311 + - 0.78884 + - 2.0e-06 + - - -2.0e-06 + - -1.174786 + - 1.241108 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index 864270395e..3737e99049 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -45,6 +45,45 @@ calculated_data: - Cl - Cl - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.992721391926434 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4e-05 + - 4.6e-05 + - 2.6e-05 + - - 0.613375 + - -1.200282 + - 1.146279 + - - -1.366756 + - 0.86102 + - 0.722438 + - - 1.284061 + - 1.153396 + - -0.389855 + - - -0.530735 + - -0.813868 + - -1.478756 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index e53d2c300b..fb4be92ca3 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -51,6 +51,50 @@ calculated_data: - F - F - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -163.76081563317115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659364 + - 9.0e-06 + - 0.0 + - - -0.659342 + - 8.0e-06 + - 0.0 + - - -1.381326 + - -1.094491 + - 0.0 + - - -1.381304 + - 1.094529 + - 0.0 + - - 1.381326 + - -1.094512 + - 0.0 + - - 1.381348 + - 1.094508 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 61dc4b75d2..39a42a9b18 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -45,6 +45,45 @@ calculated_data: - F - F - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -226.1796291606416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-06 + - 1.0e-05 + - -3.0e-06 + - - -0.163014 + - 0.273387 + - -1.279586 + - - -0.925059 + - 0.622546 + - 0.70382 + - - -0.105528 + - -1.300774 + - 0.18839 + - - 1.193609 + - 0.404829 + - 0.38739 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index bd1c535fc4..09de9a05f0 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.619267460371745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.261339 + - -0.127816 + - 0.219099 + - - -0.87583 + - -0.222473 + - -0.395312 + - - -0.034094 + - -1.377148 + - 0.139196 + - - 1.419435 + - -1.057457 + - -0.178186 + - - 1.656481 + - 0.374781 + - 0.291569 + - - 0.119197 + - 1.286765 + - -0.071251 + - - -2.832037 + - -1.033558 + - -0.001648 + - - -2.194698 + - -0.013431 + - 1.302429 + - - -2.817631 + - 0.722291 + - -0.177952 + - - -0.969785 + - -0.320749 + - -1.479223 + - - -0.169973 + - -1.449964 + - 1.222833 + - - -0.355556 + - -2.324602 + - -0.299318 + - - 2.110607 + - -1.74974 + - 0.306142 + - - 1.5839 + - -1.123903 + - -1.256584 + - - 2.489333 + - 0.850181 + - -0.223984 + - - 1.849156 + - 0.408013 + - 1.36435 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index 4d753e220b..bbabe59524 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.71324549362574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.172829 + - -0.764705 + - 0.201578 + - - 1.247979 + - 0.694902 + - -0.222975 + - - -0.003354 + - 1.440874 + - 0.233651 + - - -1.251223 + - 0.689093 + - -0.222919 + - - -1.169268 + - -0.770148 + - 0.201631 + - - 0.003222 + - -1.392373 + - -0.275253 + - - 2.011337 + - -1.336769 + - -0.196322 + - - 1.206331 + - -0.832935 + - 1.300723 + - - 2.149958 + - 1.150647 + - 0.192486 + - - 1.329117 + - 0.740749 + - -1.31284 + - - -0.00574 + - 2.463916 + - -0.147178 + - - -0.003487 + - 1.508752 + - 1.327337 + - - -2.155294 + - 1.140637 + - 0.192582 + - - -1.332623 + - 0.734561 + - -1.312781 + - - -2.005126 + - -1.346105 + - -0.196229 + - - -1.202402 + - -0.838531 + - 1.300778 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index e334cb2cc9..19265ec02b 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.201159728079837 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.708559 + - 2.7e-05 + - -0.16386 + - - 0.97894 + - 1.274217 + - 0.255728 + - - -0.423448 + - 1.366012 + - -0.331732 + - - -1.493359 + - -2.1e-05 + - 0.182376 + - - -0.423408 + - -1.366019 + - -0.331741 + - - 0.978978 + - -1.274187 + - 0.255719 + - - 2.714824 + - 4.0e-05 + - 0.260608 + - - 1.830399 + - 3.2e-05 + - -1.253274 + - - 0.91282 + - 1.317528 + - 1.346478 + - - 1.554385 + - 2.146543 + - -0.06744 + - - -0.378159 + - 1.389348 + - -1.424226 + - - -0.92686 + - 2.275978 + - -0.004167 + - - -0.926793 + - -2.276003 + - -0.004181 + - - -0.378118 + - -1.389348 + - -1.424235 + - - 0.912858 + - -1.317507 + - 1.34647 + - - 1.554448 + - -2.146494 + - -0.067455 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index e3903c257d..ec4dcb6706 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.592305531292398 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.466698 + - 0.194603 + - 0.048669 + - - -1.012114 + - 0.006047 + - -0.356076 + - - -0.121771 + - 1.165143 + - 0.089541 + - - 1.597461 + - 0.565197 + - 0.025871 + - - 1.113211 + - -1.191963 + - -0.106014 + - - -0.370282 + - -1.248101 + - 0.231642 + - - -2.561067 + - 0.249635 + - 1.136267 + - - -2.878863 + - 1.114038 + - -0.371087 + - - -3.081354 + - -0.637269 + - -0.300169 + - - -0.952251 + - -0.064411 + - -1.447489 + - - -0.22522 + - 2.035366 + - -0.557678 + - - -0.366966 + - 1.463362 + - 1.111086 + - - 1.298322 + - -1.539095 + - -1.122974 + - - 1.720228 + - -1.783739 + - 0.577041 + - - -0.506282 + - -1.245031 + - 1.317562 + - - -0.830269 + - -2.159261 + - -0.157297 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index 2954dac20b..acbea99df3 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.144647167579365 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.003279 + - -1.240519 + - -0.005158 + - - -1.159145 + - -0.426111 + - 0.127389 + - - -0.726803 + - 0.992091 + - -0.226532 + - - 0.730773 + - 0.987445 + - 0.228045 + - - 1.156421 + - -0.430886 + - -0.133395 + - - -1.524283 + - -0.478528 + - 1.160277 + - - -1.939615 + - -0.812814 + - -0.530916 + - - -1.333595 + - 1.751583 + - 0.265095 + - - -0.786735 + - 1.151083 + - -1.305413 + - - 1.34115 + - 1.74666 + - -0.259557 + - - 0.791441 + - 1.140432 + - 1.307752 + - - 1.935045 + - -0.824753 + - 0.522844 + - - 1.521324 + - -0.479548 + - -1.166549 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 71d93e86b6..3f8a9b7195 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.660177474482221 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.273849 + - -0.711067 + - 0.274167 + - - 1.273885 + - 0.711062 + - -0.274132 + - - -0.057851 + - 1.330544 + - 0.134781 + - - -1.301483 + - 1.6e-05 + - -0.000103 + - - -0.057857 + - -1.33053 + - -0.134873 + - - 1.34854 + - -0.684217 + - 1.364258 + - - 2.113325 + - -1.29799 + - -0.103049 + - - 2.113334 + - 1.297972 + - 0.103163 + - - 1.34868 + - 0.684211 + - -1.364216 + - - -0.024507 + - 1.68799 + - 1.164494 + - - -0.347832 + - 2.158395 + - -0.510134 + - - -0.347911 + - -2.158378 + - 0.510013 + - - -0.024422 + - -1.687974 + - -1.164583 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index ed392d040e..e687725658 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -135,6 +135,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.977042744869674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.408954 + - -0.215113 + - 0.35824 + - - 1.151874 + - 0.430964 + - 0.044853 + - - 1.29524 + - 1.661847 + - -0.714207 + - - 9.0e-06 + - -0.303282 + - -8.0e-05 + - - 2.0e-05 + - -1.970888 + - -0.000213 + - - -1.151865 + - 0.430957 + - -0.044897 + - - -2.408937 + - -0.215087 + - -0.358387 + - - -1.295247 + - 1.661717 + - 0.714359 + - - 3.114218 + - 0.551324 + - 0.684621 + - - 2.823745 + - -0.738187 + - -0.509702 + - - 2.268725 + - -0.941258 + - 1.154167 + - - 2.086728 + - 1.535796 + - -1.4586 + - - 1.56159 + - 2.505819 + - -0.071899 + - - 0.373512 + - 1.895563 + - -1.239373 + - - -2.823721 + - -0.738304 + - 0.509472 + - - -3.114211 + - 0.551394 + - -0.684645 + - - -2.268699 + - -0.941102 + - -1.154429 + - - -0.373521 + - 1.895361 + - 1.239562 + - - -2.086733 + - 1.535537 + - 1.458733 + - - -1.561607 + - 2.505788 + - 0.072185 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index 21d2b27d25..8ad151867a 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.138769151997067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086659 + - -0.03272 + - 0.0 + - - -0.336342 + - 0.12648 + - -1.144333 + - - -1.325835 + - -0.147637 + - 0.0 + - - -0.336342 + - 0.12648 + - 1.144333 + - - -0.406978 + - 1.136476 + - -1.547021 + - - -0.335798 + - -0.590947 + - -1.961977 + - - -1.631215 + - -1.193628 + - 0.0 + - - -2.222223 + - 0.473836 + - 0.0 + - - -0.406978 + - 1.136476 + - 1.547021 + - - -0.335798 + - -0.590947 + - 1.961977 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 8591c159e0..4eb566fcd1 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.517196507902806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.79877 + - -0.738804 + - -4.5e-05 + - - 0.798983 + - 0.738622 + - -2.3e-05 + - - -0.85215 + - 0.000148 + - 0.000129 + - - 1.079147 + - -1.248485 + - 0.912916 + - - 1.078968 + - -1.248457 + - -0.913077 + - - 1.079329 + - 1.248222 + - -0.913039 + - - 1.079508 + - 1.248194 + - 0.912954 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index 6f2eb51d4c..a9b3fe2e51 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.89219460109817 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.181182 + - 1.0e-06 + - 0.0 + - - -0.003238 + - 1.229202 + - 0.0 + - - -1.261031 + - 0.709813 + - 0.0 + - - -1.261029 + - -0.709816 + - 0.0 + - - -0.003236 + - -1.229202 + - 0.0 + - - 0.286092 + - 2.267621 + - 0.0 + - - -2.155544 + - 1.315818 + - 0.0 + - - -2.155542 + - -1.315822 + - 0.0 + - - 0.286095 + - -2.267621 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index f530492e20..5afeae6a12 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.6925060918639737 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.041405 + - -1.141831 + - 0.039666 + - - -0.313758 + - 1.0e-06 + - -3.0e-06 + - - -1.041423 + - 1.141821 + - -0.039676 + - - 1.346106 + - 1.3e-05 + - 3.0e-06 + - - -2.007218 + - -1.14794 + - -0.237865 + - - -0.527333 + - -1.998869 + - -0.049742 + - - -2.007239 + - 1.147914 + - 0.237846 + - - -0.527366 + - 1.998867 + - 0.049734 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index edb35ffa94..f757e7b20c 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.26399558121314 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.892049 + - 0.005809 + - 0.011078 + - - 1.190419 + - 1.199085 + - -0.068022 + - - -0.195777 + - 1.192382 + - -0.08221 + - - -0.907511 + - -0.001556 + - -0.016349 + - - -0.190943 + - -1.191917 + - 0.059244 + - - 1.195354 + - -1.191234 + - 0.07378 + - - -2.411145 + - -0.003278 + - 0.001051 + - - 2.974586 + - 0.008546 + - 0.019643 + - - 1.724277 + - 2.139795 + - -0.122249 + - - -0.735689 + - 2.130366 + - -0.147925 + - - -0.72697 + - -2.133295 + - 0.105028 + - - 1.733036 + - -2.129583 + - 0.13102 + - - -2.815258 + - 0.843552 + - -0.554689 + - - -2.811924 + - -0.919272 + - -0.434285 + - - -2.786161 + - 0.066101 + - 1.025358 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 38d0e77ab3..483ec225b8 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -40,6 +40,40 @@ calculated_data: - Cl - Cl - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.04759156973307 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.9e-05 + - 0.000112 + - -0.24657 + - - 0.084465 + - -1.681234 + - 0.030288 + - - -1.498332 + - 0.767612 + - 0.030401 + - - 1.413852 + - 0.913881 + - 0.030394 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index f9b62f92e1..c1c4a515c2 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -40,6 +40,40 @@ calculated_data: - F - F - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -116.08577781602948 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - -1.8e-05 + - 0.323057 + - - 1.094377 + - -0.610969 + - -0.071415 + - - -0.018095 + - 1.253246 + - -0.071397 + - - -1.076273 + - -0.642267 + - -0.071392 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index a4d5b25398..53b50f1403 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.509201949186552 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.734351 + - 1.167756 + - -0.063576 + - - 4.3e-05 + - 7.4e-05 + - 0.36946 + - - -1.378335 + - 0.052037 + - -0.06369 + - - 0.644201 + - -1.219715 + - -0.063377 + - - 0.258166 + - 2.070903 + - 0.321873 + - - 1.754421 + - 1.130322 + - 0.322457 + - - 0.787827 + - 1.252126 + - -1.164521 + - - -1.922507 + - -0.811623 + - 0.32222 + - - -1.478088 + - 0.05555 + - -1.16464 + - - -1.855911 + - 0.954427 + - 0.321814 + - - 0.690977 + - -1.308184 + - -1.164297 + - - 0.101467 + - -2.08434 + - 0.322385 + - - 1.664266 + - -1.259107 + - 0.322465 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index 7cdcffc5fb..09910a09ad 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.0273234752161926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.950609 + - -0.816004 + - -0.382454 + - - -0.734538 + - 0.023948 + - -0.666694 + - - 0.584532 + - -0.206941 + - -0.030627 + - - -0.253269 + - 1.33563 + - 0.506312 + - - 0.741241 + - -1.291907 + - 1.008833 + - - 1.811685 + - -0.016118 + - -0.892537 + - - -2.853711 + - -0.286119 + - -0.686598 + - - -2.043804 + - -1.054196 + - 0.675463 + - - -1.901288 + - -1.750771 + - -0.947947 + - - -0.675722 + - 0.362267 + - -1.697387 + - - 1.622148 + - -1.097745 + - 1.622416 + - - 0.881828 + - -2.259312 + - 0.517149 + - - -0.119073 + - -1.358924 + - 1.670462 + - - 1.660863 + - 0.774337 + - -1.626923 + - - 2.676176 + - 0.246335 + - -0.280614 + - - 2.04258 + - -0.946354 + - -1.42047 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 2995b287ee..b3bd1c2860 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -45,6 +45,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.104411564792752 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.126857 + - -0.238854 + - 0.114084 + - - 1.0e-06 + - 0.587434 + - 1.0e-05 + - - -1.126851 + - -0.238856 + - -0.11409 + - - 1.312549 + - -0.468537 + - -0.805947 + - - -1.312542 + - -0.468568 + - 0.805934 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index 0ab387ec50..0d8875d49c 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -40,6 +40,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.228283752007574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.138756 + - -0.112677 + - -5.0e-06 + - - -0.159838 + - 0.535203 + - 5.0e-06 + - - -1.093947 + - -0.291899 + - -3.0e-06 + - - 0.869915 + - -1.045745 + - -5.0e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index 4368c21dcf..a707e9f137 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.74198446436949 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.175386 + - -0.169951 + - 0.0 + - - -0.100136 + - 0.349175 + - 0.0 + - - -1.218733 + - -0.225935 + - 0.0 + - - 2.032414 + - 0.496108 + - 0.0 + - - 1.34763 + - -1.243239 + - 0.0 + - - -0.105821 + - 1.476971 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index 1304cc1fb0..d31100c62d 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.359537405562935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.162697 + - -0.171089 + - 0.0 + - - -0.136622 + - 0.405172 + - 0.0 + - - -1.163182 + - -0.263586 + - 0.0 + - - 2.049142 + - 0.44967 + - 0.0 + - - 1.263802 + - -1.248674 + - 0.0 + - - -0.193174 + - 1.508159 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index 69ae777c65..a907c3d161 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.39249170595761 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.572192 + - -0.027935 + - 0.0 + - - -0.758915 + - 0.198002 + - 0.0 + - - 1.296325 + - 0.800395 + - 0.0 + - - 1.073947 + - -1.015516 + - 0.0 + - - -1.268561 + - -0.798736 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index b3d880e2fa..ad92a0bd31 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.571449924479097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.093018 + - -0.314148 + - 0.0 + - - 1.074941 + - 0.52157 + - 0.0 + - - -0.727707 + - -0.036634 + - 0.0 + - - 1.963878 + - -1.388204 + - 0.0 + - - 3.102571 + - 0.07791 + - 0.0 + - - 1.178063 + - 1.597125 + - 0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index 5263e8a934..a64176b226 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.987977513104916 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.643205 + - -0.276389 + - 0.000108 + - - 0.578543 + - 0.500148 + - 8.3e-05 + - - -1.041934 + - -0.106299 + - -0.000238 + - - 1.569588 + - -1.355551 + - -7.3e-05 + - - 2.627981 + - 0.172034 + - 0.000315 + - - 0.622654 + - 1.580231 + - 0.00026 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index 034a453795..ab7f58ad46 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.567587795976447 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.143848 + - 0.211966 + - 0.204878 + - - -0.928062 + - 0.208362 + - -0.309152 + - - -0.037981 + - -0.788257 + - -0.039899 + - - 1.282164 + - -0.478733 + - 0.008402 + - - 1.819454 + - 0.724957 + - 0.141773 + - - -2.847116 + - 0.975966 + - -0.091825 + - - -2.460582 + - -0.545067 + - 0.909457 + - - -0.573208 + - 0.955132 + - -1.013407 + - - 1.879128 + - -1.378928 + - -0.061299 + - - 2.895393 + - 0.815281 + - 0.158997 + - - 1.232075 + - 1.625275 + - 0.256124 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index 317d74540a..d18518db8e 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.06305286734234 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.171872 + - -0.200675 + - 0.0 + - - 0.018213 + - 0.430796 + - 0.0 + - - -1.151777 + - -0.21738 + - 0.0 + - - 1.226195 + - -1.280617 + - 0.0 + - - 2.086927 + - 0.372792 + - 0.0 + - - -0.11415 + - 1.505865 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index a0cddb95de..b7f77f9afc 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -46,6 +46,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.18828581684606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.584216 + - -0.029348 + - 0.0 + - - -0.704147 + - 0.147434 + - 0.0 + - - 1.281256 + - 0.804133 + - 0.0 + - - 1.024975 + - -1.02761 + - 0.0 + - - -1.59684 + - -0.459915 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 2939a0de54..bead556885 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -40,6 +40,40 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 103.80852839423224 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.816475 + - -7.0e-06 + - 0.0 + - - -0.472911 + - 3.0e-06 + - 0.0 + - - -1.019642 + - 0.939378 + - 0.0 + - - -1.019662 + - -0.93936 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 2bbeca6d66..0d935b3dc5 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -33,6 +33,35 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.53885708159453 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1133 + - - -0.761884 + - 0.0 + - -0.466776 + - - 0.761884 + - 0.0 + - -0.466776 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index a374dc4e79..9af4ff257e 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -51,6 +51,50 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.514074559541124 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.660782 + - 0.0 + - 0.958009 + - - -1.645862 + - 0.0 + - -0.444909 + - - 0.660782 + - 0.0 + - 0.958009 + - - 1.645862 + - 0.0 + - -0.444909 + - - -1.207426 + - 0.0 + - 1.889948 + - - 1.207426 + - 0.0 + - 1.889948 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 82cb4086e6..48aef21920 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.147038905430554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.66105 + - -1.298735 + - -0.05579 + - - -0.661162 + - -1.298684 + - 0.055727 + - - -1.488657 + - -0.045921 + - 0.107686 + - - -0.691442 + - 1.183592 + - -0.321665 + - - 0.69153 + - 1.183521 + - 0.321719 + - - 1.488646 + - -0.046036 + - -0.107691 + - - 1.190358 + - -2.244488 + - -0.111387 + - - -1.190546 + - -2.244398 + - 0.11128 + - - -2.371492 + - -0.164732 + - -0.526381 + - - -1.8709 + - 0.091101 + - 1.126248 + - - -1.236137 + - 2.094445 + - -0.065321 + - - -0.57798 + - 1.176523 + - -1.410495 + - - 0.578067 + - 1.17641 + - 1.410549 + - - 1.236298 + - 2.094343 + - 0.065418 + - - 1.8709 + - 0.091003 + - -1.126246 + - - 2.371471 + - -0.164947 + - 0.526371 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 3773d0e353..6f5d9fc71d 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.019762778326296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.942621 + - 1.103951 + - -0.096871 + - - -8.8e-05 + - -5.8e-05 + - 0.37279 + - - 1.427327 + - 0.264212 + - -0.09671 + - - -0.484863 + - -1.368398 + - -0.096729 + - - -1.960578 + - 0.935887 + - 0.260939 + - - -0.61667 + - 2.082963 + - 0.260647 + - - -0.975076 + - 1.141682 + - -1.189689 + - - -0.000124 + - -1.3e-05 + - 1.468243 + - - 2.112208 + - -0.507538 + - 0.260874 + - - 1.790674 + - 1.229813 + - 0.261201 + - - 1.476399 + - 0.273482 + - -1.189523 + - - -1.495663 + - -1.575724 + - 0.260785 + - - 0.16976 + - -2.165828 + - 0.261188 + - - -0.501301 + - -1.415525 + - -1.189545 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index 9137c56707..c03b01d9d0 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -94,6 +94,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.80536467568944 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.26312 + - 0.677258 + - 0.102253 + - - 4.0e-06 + - -0.059038 + - -0.346808 + - - 1.26318 + - 0.677154 + - 0.102276 + - - -5.9e-05 + - -1.476214 + - 0.103457 + - - -1.281797 + - 1.695484 + - -0.291218 + - - -2.162426 + - 0.164414 + - -0.244169 + - - -1.306532 + - 0.73438 + - 1.192514 + - - 1.3e-05 + - -0.055492 + - -1.449754 + - - 1.281947 + - 1.695379 + - -0.291192 + - - 1.306579 + - 0.734269 + - 1.192538 + - - 2.16245 + - 0.164237 + - -0.244132 + - - -0.928082 + - -2.024443 + - 0.204828 + - - 0.92792 + - -2.024508 + - 0.204887 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index 70d5231f45..cac4d27c94 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.74774056322923 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.080541 + - 0.039771 + - 0.103332 + - - 0.750205 + - 0.678794 + - -0.274883 + - - -0.481192 + - 0.001849 + - 0.332887 + - - -1.74227 + - 0.795132 + - 0.00295 + - - -0.627401 + - -1.448181 + - -0.121072 + - - 2.190029 + - -0.020544 + - 1.18912 + - - 2.917788 + - 0.623066 + - -0.283208 + - - 2.174049 + - -0.970998 + - -0.296841 + - - 0.757136 + - 1.727456 + - 0.037642 + - - 0.643594 + - 0.687013 + - -1.365769 + - - -0.35557 + - 0.003778 + - 1.422432 + - - -1.664654 + - 1.82752 + - 0.350435 + - - -2.62443 + - 0.348705 + - 0.466347 + - - -1.910006 + - 0.818521 + - -1.077753 + - - -0.706492 + - -1.502312 + - -1.211065 + - - -1.528029 + - -1.899229 + - 0.30035 + - - 0.221898 + - -2.060725 + - 0.184209 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index aeaf63fdd5..cea7b84371 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -76,6 +76,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.07642731172382 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.289356 + - -0.199251 + - -0.006141 + - - 0.0 + - 0.535756 + - -0.02624 + - - -1.289356 + - -0.199252 + - -0.00614 + - - 1.303742 + - -0.999563 + - -0.754212 + - - 2.138793 + - 0.457928 + - -0.194683 + - - 1.464296 + - -0.68703 + - 0.964675 + - - 0.0 + - 1.604824 + - 0.144526 + - - -1.464294 + - -0.687031 + - 0.964677 + - - -2.138793 + - 0.457928 + - -0.19468 + - - -1.303743 + - -0.999564 + - -0.75421 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index 5226f5799d..2c21e1ed15 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.65272662648441 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.948017 + - -0.119828 + - -1.0e-05 + - - 0.563255 + - 0.513436 + - -1.8e-05 + - - -0.563256 + - -0.513438 + - 1.8e-05 + - - -1.948017 + - 0.119826 + - 4.0e-06 + - - 2.090443 + - -0.749473 + - -0.881512 + - - 2.734277 + - 0.636838 + - -3.4e-05 + - - 2.090453 + - -0.749426 + - 0.881525 + - - 0.456276 + - 1.162671 + - 0.874988 + - - 0.456265 + - 1.162621 + - -0.875061 + - - -0.456274 + - -1.162676 + - -0.874987 + - - -0.456267 + - -1.162621 + - 0.875063 + - - -2.090445 + - 0.749477 + - 0.881502 + - - -2.734277 + - -0.63684 + - 3.2e-05 + - - -2.090453 + - 0.749418 + - -0.881535 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index d5cbdcf229..09fa872c42 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -94,6 +94,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.540207444578762 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.877787 + - -0.133973 + - 0.012356 + - - 0.505464 + - 0.522181 + - -0.045781 + - - -0.638301 + - -0.486902 + - 0.02023 + - - -1.986745 + - 0.129276 + - -0.008338 + - - 2.00383 + - -0.698525 + - 0.939287 + - - 2.01547 + - -0.829103 + - -0.819252 + - - 2.6763 + - 0.607772 + - -0.037831 + - - 0.400907 + - 1.231786 + - 0.780645 + - - 0.412994 + - 1.106063 + - -0.965813 + - - -0.540139 + - -1.208232 + - -0.800649 + - - -0.522286 + - -1.089687 + - 0.93591 + - - -2.86731 + - -0.468621 + - -0.200717 + - - -2.127376 + - 1.166401 + - 0.268632 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index 79157bc9f7..41bc2eb8bf 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -153,6 +153,135 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.48147521779697 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.814158 + - -0.35303 + - 3.1e-05 + - - 2.547848 + - 0.492767 + - -9.5e-05 + - - 1.273348 + - -0.342421 + - 2.6e-05 + - - 0.0 + - 0.49337 + - -8.8e-05 + - - -1.273347 + - -0.342422 + - 2.5e-05 + - - -2.547848 + - 0.492766 + - -7.6e-05 + - - -3.814157 + - -0.353031 + - 3.3e-05 + - - 3.854344 + - -0.997179 + - 0.881616 + - - 3.854345 + - -0.99744 + - -0.881363 + - - 4.710936 + - 0.268717 + - -6.0e-05 + - - 2.546145 + - 1.15057 + - 0.874846 + - - 2.546147 + - 1.150313 + - -0.875229 + - - 1.273959 + - -1.001694 + - -0.875387 + - - 1.273963 + - -1.001447 + - 0.875626 + - - 0.0 + - 1.152148 + - -0.875729 + - - 0.0 + - 1.152385 + - 0.875375 + - - -1.273956 + - -1.001459 + - 0.875617 + - - -1.273963 + - -1.001684 + - -0.875397 + - - -2.546143 + - 1.15055 + - 0.874879 + - - -2.546148 + - 1.150331 + - -0.875196 + - - -3.854348 + - -0.997418 + - -0.881378 + - - -3.854338 + - -0.997204 + - 0.881602 + - - -4.710935 + - 0.268715 + - -3.8e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index 38011d2c91..7460f2a8a8 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -135,6 +135,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.18685359328639 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.199501 + - -0.208411 + - -1.2e-05 + - - 1.877887 + - 0.548052 + - -2.0e-05 + - - 0.663926 + - -0.372961 + - -1.4e-05 + - - -0.663927 + - 0.37295 + - -1.7e-05 + - - -1.877889 + - -0.548063 + - -1.5e-05 + - - -3.199502 + - 0.208401 + - -1.3e-05 + - - 4.051291 + - 0.47366 + - -1.9e-05 + - - 3.28402 + - -0.848407 + - -0.881492 + - - 3.28402 + - -0.848389 + - 0.88148 + - - 1.830898 + - 1.204058 + - -0.875045 + - - 1.830896 + - 1.204073 + - 0.874993 + - - 0.709986 + - -1.030516 + - -0.875537 + - - 0.709988 + - -1.030506 + - 0.875518 + - - -0.709988 + - 1.030498 + - -0.875546 + - - -0.709989 + - 1.030502 + - 0.875509 + - - -1.830898 + - -1.204077 + - 0.875004 + - - -1.8309 + - -1.204077 + - -0.875034 + - - -3.284021 + - 0.84839 + - -0.881498 + - - -3.284021 + - 0.848386 + - 0.881474 + - - -4.051293 + - -0.473669 + - -1.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index 139ebfadd5..7daa0f648d 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -171,6 +171,150 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.749303760969966 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.46405 + - -0.256567 + - -1.3e-05 + - - 3.166061 + - 0.539756 + - -2.4e-05 + - - 1.924709 + - -0.34394 + - -1.8e-05 + - - 0.620137 + - 0.442161 + - -2.4e-05 + - - -0.620139 + - -0.442173 + - -2.4e-05 + - - -1.92471 + - 0.343928 + - -2.1e-05 + - - -3.166062 + - -0.539768 + - -2.9e-05 + - - -4.464051 + - 0.256555 + - -1.8e-05 + - - 5.336215 + - 0.399251 + - -1.8e-05 + - - 4.529029 + - -0.898844 + - -0.88149 + - - 4.529026 + - -0.898824 + - 0.881479 + - - 3.139023 + - 1.196873 + - -0.875064 + - - 3.139019 + - 1.196892 + - 0.875001 + - - 1.950714 + - -1.002573 + - 0.875499 + - - 1.950714 + - -1.002586 + - -0.875525 + - - 0.594721 + - 1.100572 + - -0.875542 + - - 0.594716 + - 1.100578 + - 0.875489 + - - -0.594721 + - -1.100587 + - -0.87554 + - - -0.594719 + - -1.100589 + - 0.87549 + - - -1.950714 + - 1.002573 + - -0.875529 + - - -1.950716 + - 1.002561 + - 0.875495 + - - -3.139022 + - -1.196904 + - 0.874996 + - - -3.139024 + - -1.196885 + - -0.875069 + - - -4.529029 + - 0.898834 + - -0.881494 + - - -4.529029 + - 0.89881 + - 0.881475 + - - -5.336216 + - -0.399262 + - -2.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index 4a3ad70fd2..515c581541 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.928815522969806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.540859 + - -0.324213 + - 2.0e-05 + - - 1.274416 + - 0.521427 + - -3.4e-05 + - - 0.0 + - -0.313707 + - 1.1e-05 + - - -1.274416 + - 0.521427 + - -3.3e-05 + - - -2.540859 + - -0.324213 + - 3.0e-06 + - - 3.43752 + - 0.29769 + - -1.8e-05 + - - 2.581154 + - -0.968536 + - -0.881423 + - - 2.581152 + - -0.968428 + - 0.881543 + - - 1.272717 + - 1.179052 + - -0.875132 + - - 1.272711 + - 1.179154 + - 0.874987 + - - 0.0 + - -0.973057 + - 0.875571 + - - 0.0 + - -0.973149 + - -0.87548 + - - -1.272717 + - 1.179144 + - 0.874996 + - - -1.272711 + - 1.179062 + - -0.875124 + - - -2.581152 + - -0.968519 + - -0.881453 + - - -2.581152 + - -0.968446 + - 0.881513 + - - -3.43752 + - 0.29769 + - -2.3e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index c058435268..5c359a737c 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -141,6 +141,125 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.58989971333169 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.711232 + - 0.000206 + - -0.241437 + - - -2.222927 + - -0.000304 + - -0.560293 + - - -1.350514 + - 0.000902 + - 0.697563 + - - 0.120122 + - 0.000394 + - 0.379281 + - - 0.811706 + - -1.194378 + - 0.205772 + - - 2.155697 + - -1.198211 + - -0.134042 + - - 2.832944 + - -0.000645 + - -0.306994 + - - 2.155974 + - 1.197441 + - -0.136576 + - - 0.811982 + - 1.194637 + - 0.203245 + - - -4.31236 + - -0.000669 + - -1.151922 + - - -3.98765 + - -0.88085 + - 0.342533 + - - -3.987438 + - 0.882543 + - 0.340697 + - - -1.970316 + - 0.873612 + - -1.167455 + - - -1.970526 + - -0.875544 + - -1.165633 + - - -1.596345 + - 0.878771 + - 1.30203 + - - -1.596555 + - -0.875648 + - 1.303858 + - - 0.28929 + - -2.134924 + - 0.342452 + - - 2.676603 + - -2.139201 + - -0.260767 + - - 3.883259 + - -0.001044 + - -0.569455 + - - 2.677097 + - 2.13804 + - -0.265292 + - - 0.289783 + - 2.135591 + - 0.337935 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 238cc39a2d..26bdf0b229 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.241446951609035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.247576 + - 1.389142 + - -0.5921 + - - 4.0e-06 + - 2.8e-05 + - -1.7e-05 + - - -0.740378 + - -0.865412 + - -1.021946 + - - 1.339809 + - -0.653133 + - 0.346108 + - - -0.846981 + - 0.129488 + - 1.267799 + - - -0.694879 + - 1.878987 + - -0.848818 + - - 0.776132 + - 2.029143 + - 0.118624 + - - 0.851501 + - 1.325539 + - -1.500569 + - - -0.930327 + - -1.865185 + - -0.623879 + - - -1.702757 + - -0.421009 + - -1.287263 + - - -0.156335 + - -0.974262 + - -1.939067 + - - 1.191621 + - -1.648563 + - 0.771844 + - - 1.965649 + - -0.757984 + - -0.543504 + - - 1.890434 + - -0.054227 + - 1.07564 + - - -1.811482 + - 0.593938 + - 1.048529 + - - -1.039128 + - -0.85023 + - 1.712008 + - - -0.340476 + - 0.744112 + - 2.015966 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index a455beffc3..df6c6a27c7 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.40814245647158 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.700013 + - -1.049054 + - 0.0 + - - -1.454038 + - 0.132398 + - 0.0 + - - -0.618306 + - 1.226992 + - 0.0 + - - 0.618324 + - 1.226996 + - 0.0 + - - 1.45405 + - 0.132404 + - 0.0 + - - 0.699993 + - -1.049041 + - 0.0 + - - -1.222117 + - -1.99865 + - 0.0 + - - -2.534689 + - 0.134317 + - 0.0 + - - 2.534699 + - 0.134379 + - 0.0 + - - 1.222098 + - -1.998646 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index cd4dc1f474..feede506df 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -94,6 +94,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.136337061766323 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.929266 + - -0.165574 + - -0.048425 + - - 0.564507 + - 0.506263 + - 0.044424 + - - -0.576213 + - -0.446152 + - 0.029559 + - - -1.976005 + - 0.041423 + - -0.040852 + - - 2.019493 + - -0.736448 + - -0.974515 + - - 2.079686 + - -0.855872 + - 0.78442 + - - 2.73573 + - 0.568671 + - -0.024182 + - - 0.447926 + - 1.227135 + - -0.775635 + - - 0.524309 + - 1.11808 + - 0.960182 + - - -0.387251 + - -1.488653 + - 0.259368 + - - -2.683469 + - -0.769266 + - -0.217313 + - - -2.279962 + - 0.541619 + - 0.890833 + - - -2.100881 + - 0.782841 + - -0.837689 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index 18f28dc620..de7988f759 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -94,6 +94,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.160446647679834 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.697055 + - 1.304746 + - -0.014484 + - - 0.000206 + - -0.000144 + - 0.152811 + - - 1.47829 + - -0.048799 + - -0.019875 + - - -0.78147 + - -1.256026 + - -0.016417 + - - -1.693565 + - 1.290556 + - 0.433466 + - - -0.130832 + - 2.125381 + - 0.432567 + - - -0.833149 + - 1.558447 + - -1.07819 + - - 1.762088 + - -0.058062 + - -1.084642 + - - 1.965876 + - 0.821453 + - 0.426002 + - - 1.907534 + - -0.949344 + - 0.425845 + - - -1.774872 + - -1.176912 + - 0.431668 + - - -0.934012 + - -1.498516 + - -1.080508 + - - -0.270539 + - -2.112897 + - 0.429266 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index 71f4a48e49..6972539df8 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.8411948948207497 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.952032 + - -0.079038 + - 4.1e-05 + - - 0.533232 + - 0.393305 + - 7.4e-05 + - - -0.533232 + - -0.393313 + - -2.1e-05 + - - -1.952033 + - 0.07903 + - 1.3e-05 + - - 2.008671 + - -1.168531 + - -7.7e-05 + - - 2.488714 + - 0.290237 + - 0.877975 + - - 2.488736 + - 0.290428 + - -0.8778 + - - 0.385143 + - 1.471478 + - 0.000187 + - - -0.385144 + - -1.471486 + - -0.000134 + - - -2.488716 + - -0.290246 + - -0.877921 + - - -2.488737 + - -0.290435 + - 0.877855 + - - -2.008672 + - 1.168523 + - 0.000129 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 From 7d7912d94393019ea4cb67d1d9189bd47a2688ee Mon Sep 17 00:00:00 2001 From: Mark Payne Date: Wed, 27 May 2020 14:15:55 -0400 Subject: [PATCH 05/75] Add B3LYP-D3BJ/def2-TZVP calculations --- input/reference_sets/main/(E)-Diazene.yml | 34 +++++ .../main/(Methylamino)methyl.yml | 59 +++++++ .../main/(Methylthio)cyclopentane.yml | 109 +++++++++++++ .../main/(Methylthio)ethane.yml | 74 +++++++++ .../reference_sets/main/(R)-(-)-2-Butanol.yml | 89 +++++++++++ input/reference_sets/main/(Z)-2-Pentene.yml | 89 +++++++++++ .../main/1-(Methylthio)butane.yml | 104 +++++++++++++ input/reference_sets/main/1-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/1-Butene.yml | 74 +++++++++ input/reference_sets/main/1-Butyne.yml | 64 ++++++++ input/reference_sets/main/1-Hydroxyethyl.yml | 54 +++++++ .../main/1-Methyl-1H-Pyrrole.yml | 79 ++++++++++ .../main/1-Methylcyclopentene.yml | 94 ++++++++++++ input/reference_sets/main/1-Methylethenyl.yml | 54 +++++++ input/reference_sets/main/1-Pentanethiol.yml | 104 +++++++++++++ input/reference_sets/main/1-Pentanol.yml | 104 +++++++++++++ input/reference_sets/main/1-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/1-Propanol.yml | 74 +++++++++ input/reference_sets/main/1-Propenyl.yml | 54 +++++++ .../reference_sets/main/1-Propynyl anion.yml | 44 ++++++ input/reference_sets/main/1-Propynyl.yml | 44 ++++++ .../reference_sets/main/11-Dichloroethane.yml | 54 +++++++ .../reference_sets/main/11-Dichloroethene.yml | 44 ++++++ .../reference_sets/main/11-Difluoroethane.yml | 54 +++++++ .../reference_sets/main/11-Difluoroethene.yml | 44 ++++++ .../main/11-Dimethoxyethane.yml | 94 ++++++++++++ .../main/111-Trichloroethane.yml | 54 +++++++ input/reference_sets/main/12-Butadiene.yml | 64 ++++++++ .../reference_sets/main/12-Butanediamine.yml | 104 +++++++++++++ .../reference_sets/main/12-Diaminopropane.yml | 89 +++++++++++ .../reference_sets/main/12-Dichloroethane.yml | 54 +++++++ .../main/12-Difluoroacetylene.yml | 34 +++++ .../reference_sets/main/12-Difluoroethane.yml | 54 +++++++ .../main/12-Dimethoxyethane.yml | 94 ++++++++++++ .../reference_sets/main/12-Ethanedithiol.yml | 64 ++++++++ .../main/12-Propadienyl anion.yml | 44 ++++++ .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 64 ++++++++ input/reference_sets/main/13-Butadiyne.yml | 44 ++++++ .../main/13-Dithiane-2-thione.yml | 64 ++++++++ .../reference_sets/main/13-Propanedithiol.yml | 79 ++++++++++ input/reference_sets/main/135-Triazine.yml | 59 +++++++ input/reference_sets/main/135-Trioxane.yml | 74 +++++++++ .../reference_sets/main/14-Butanedithiol.yml | 94 ++++++++++++ .../main/14-Difluorobenzene.yml | 74 +++++++++ input/reference_sets/main/14-Dioxane.yml | 84 ++++++++++ input/reference_sets/main/15-Hexadiene.yml | 94 ++++++++++++ input/reference_sets/main/1H-124-Triazole.yml | 54 +++++++ input/reference_sets/main/1H-Imidazole.yml | 59 +++++++ input/reference_sets/main/1H-Pyrazole.yml | 59 +++++++ .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Bromoethanol.yml | 59 +++++++ input/reference_sets/main/2-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/2-Butyne.yml | 64 ++++++++ .../reference_sets/main/2-Butynedinitrile.yml | 44 ++++++ input/reference_sets/main/2-Chlorobutane.yml | 84 ++++++++++ input/reference_sets/main/2-Chloroethanol.yml | 59 +++++++ input/reference_sets/main/2-Hydroxyethyl.yml | 54 +++++++ .../reference_sets/main/2-Methoxypropane.yml | 89 +++++++++++ .../main/2-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-1-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-1-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 104 +++++++++++++ .../main/2-Methyl-2-(methylthio)propane.yml | 104 +++++++++++++ .../main/2-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-2-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-2-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-2H-tetrazole.yml | 64 ++++++++ .../main/2-Methylpropanamide.yml | 89 +++++++++++ .../reference_sets/main/2-Methylthiophene.yml | 74 +++++++++ input/reference_sets/main/2-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/2-Propanol.yml | 74 +++++++++ input/reference_sets/main/2-Propynyl.yml | 44 ++++++ .../main/22-Dimethyl-1-propanethiol.yml | 104 +++++++++++++ input/reference_sets/main/23-Butanedione.yml | 74 +++++++++ .../main/23-Dihydrothiophene.yml | 69 +++++++++ .../reference_sets/main/23-Dimethylbutane.yml | 114 ++++++++++++++ .../main/25-Dihydrothiophene.yml | 69 +++++++++ .../main/3-Ethylsulphinyl-1-propene.yml | 99 ++++++++++++ .../main/3-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanone.yml | 94 ++++++++++++ .../main/3-Methylenepentane.yml | 104 +++++++++++++ .../reference_sets/main/3-Methylisoxazole.yml | 69 +++++++++ .../reference_sets/main/3-Methylthiophene.yml | 74 +++++++++ .../main/34-Dihydro-2H-pyran.yml | 84 ++++++++++ .../main/4-Methylene-2-oxetanone.yml | 64 ++++++++ .../reference_sets/main/4-Methylthiazole.yml | 69 +++++++++ .../main/4-Thiazolecarbonitrile.yml | 59 +++++++ .../main/45-Dihydro-2-methyl-oxazole.yml | 79 ++++++++++ .../reference_sets/main/5-Methylisoxazole.yml | 69 +++++++++ input/reference_sets/main/Acetaldehyde.yml | 49 ++++++ input/reference_sets/main/Acetaldoxime.yml | 59 +++++++ input/reference_sets/main/Acetic acid.yml | 54 +++++++ input/reference_sets/main/Acetone.yml | 64 ++++++++ input/reference_sets/main/Acetonyl.yml | 59 +++++++ input/reference_sets/main/Acetyl chloride.yml | 49 ++++++ input/reference_sets/main/Acetyl.yml | 44 ++++++ input/reference_sets/main/Acetylene.yml | 34 +++++ input/reference_sets/main/Allene.yml | 49 ++++++ input/reference_sets/main/Allyl.yml | 54 +++++++ input/reference_sets/main/Amidogen.yml | 29 ++++ input/reference_sets/main/Aminomethyl.yml | 44 ++++++ input/reference_sets/main/Aminomethylium.yml | 44 ++++++ input/reference_sets/main/Ammonia.yml | 34 +++++ input/reference_sets/main/Ammonium.yml | 39 +++++ input/reference_sets/main/Aniline.yml | 84 ++++++++++ input/reference_sets/main/Anisole.yml | 94 ++++++++++++ input/reference_sets/main/Azanide.yml | 29 ++++ input/reference_sets/main/Benzaldehyde.yml | 84 ++++++++++ input/reference_sets/main/Benzene.yml | 74 +++++++++ input/reference_sets/main/Benzenethiol.yml | 79 ++++++++++ input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 84 ++++++++++ .../main/Bicyclo1.1.0butane.yml | 64 ++++++++ .../main/Bromine monochloride.yml | 24 +++ .../main/Bromine monofluoride.yml | 24 +++ .../reference_sets/main/Bromine monoxide.yml | 24 +++ .../main/Bromodifluoromethane.yml | 39 +++++ .../main/Bromotrichloromethane.yml | 39 +++++ .../main/Bromotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Butanamide.yml | 89 +++++++++++ input/reference_sets/main/Carbon dioxide.yml | 29 ++++ .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 24 +++ input/reference_sets/main/Carbonic acid.yml | 44 ++++++ .../main/Carbonoxidesulfide.yml | 29 ++++ .../reference_sets/main/Chlorine fluoride.yml | 24 +++ .../reference_sets/main/Chlorine monoxide.yml | 24 +++ .../main/Chloro hypochlorite.yml | 29 ++++ input/reference_sets/main/Chloroacetylene.yml | 34 +++++ input/reference_sets/main/Chlorobenzene.yml | 74 +++++++++ .../reference_sets/main/Chlorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Chloroethane.yml | 54 +++++++ input/reference_sets/main/Chloroform.yml | 39 +++++ input/reference_sets/main/Chloroformyl.yml | 29 ++++ input/reference_sets/main/Chloromethane.yml | 39 +++++ input/reference_sets/main/Chloromethyl.yml | 34 +++++ input/reference_sets/main/Chloromethylene.yml | 29 ++++ .../main/Chlorooxy hypochlorite.yml | 34 +++++ .../main/Chlorotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Cyanato.yml | 29 ++++ input/reference_sets/main/Cyanic acid.yml | 34 +++++ input/reference_sets/main/Cyanic fluoride.yml | 29 ++++ input/reference_sets/main/Cyanide.yml | 24 +++ .../reference_sets/main/Cyanogen chloride.yml | 29 ++++ input/reference_sets/main/Cyanogen.yml | 34 +++++ input/reference_sets/main/Cyclobutane.yml | 74 +++++++++ input/reference_sets/main/Cyclobutene.yml | 64 ++++++++ input/reference_sets/main/Cyclobutylamine.yml | 84 ++++++++++ input/reference_sets/main/Cyclohexane.yml | 104 +++++++++++++ input/reference_sets/main/Cyclohexanone.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentadiene.yml | 69 +++++++++ .../reference_sets/main/Cyclopentanamine.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentane.yml | 89 +++++++++++ .../reference_sets/main/Cyclopentanethiol.yml | 94 ++++++++++++ input/reference_sets/main/Cyclopentene.yml | 79 ++++++++++ .../reference_sets/main/Cycloprop-1-enyl.yml | 44 ++++++ .../reference_sets/main/Cycloprop-2-enyl.yml | 44 ++++++ input/reference_sets/main/Cyclopropane.yml | 59 +++++++ .../main/Cyclopropanecarbonitrile.yml | 64 ++++++++ input/reference_sets/main/Cyclopropene.yml | 49 ++++++ .../main/Cyclopropenylidene.yml | 39 +++++ input/reference_sets/main/Diazenyl.yml | 29 ++++ input/reference_sets/main/Diazynium.yml | 29 ++++ input/reference_sets/main/Dibromine.yml | 24 +++ input/reference_sets/main/Dibromophosgene.yml | 34 +++++ input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 34 +++++ input/reference_sets/main/Dichloromethane.yml | 39 +++++ input/reference_sets/main/Dichloromethyl.yml | 34 +++++ .../reference_sets/main/Dichloromethylene.yml | 29 ++++ .../reference_sets/main/Diethyl sulfoxide.yml | 94 ++++++++++++ .../main/Diethylhydroxylamine.yml | 99 ++++++++++++ input/reference_sets/main/Difluorine.yml | 24 +++ .../main/Difluorodichloromethane.yml | 39 +++++ .../reference_sets/main/Difluorodioxidane.yml | 34 +++++ .../reference_sets/main/Difluoromethylene.yml | 29 ++++ .../reference_sets/main/Difluorophosgene.yml | 34 +++++ .../main/Dihydro-2-(3H)-thiophenone.yml | 74 +++++++++ .../main/Dihydro-3-(2H)-thiophenone.yml | 74 +++++++++ input/reference_sets/main/Dihydrogen.yml | 24 +++ .../reference_sets/main/Dimethoxymethane.yml | 79 ++++++++++ .../main/Dimethyl disulfide.yml | 64 ++++++++ .../main/Dimethyl ester sulfurous acid.yml | 74 +++++++++ input/reference_sets/main/Dimethyl ether.yml | 59 +++++++ .../reference_sets/main/Dimethyl sulfate.yml | 79 ++++++++++ .../reference_sets/main/Dimethyl sulfide.yml | 59 +++++++ .../main/Dimethyl sulfoxide.yml | 64 ++++++++ input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen pentoxide.yml | 49 ++++++ .../main/Dinitrogen tetraoxide.yml | 44 ++++++ .../main/Dinitrogen trioxide.yml | 39 +++++ input/reference_sets/main/Dinitrogen.yml | 24 +++ input/reference_sets/main/Dioxidanide.yml | 29 ++++ input/reference_sets/main/Dioxidanyl.yml | 29 ++++ input/reference_sets/main/Dioxirane.yml | 39 +++++ input/reference_sets/main/Dioxygen.yml | 24 +++ input/reference_sets/main/Dioxymethyl.yml | 39 +++++ .../reference_sets/main/Disulfur monoxide.yml | 29 ++++ input/reference_sets/main/Disulfur.yml | 24 +++ input/reference_sets/main/Ethane.yml | 54 +++++++ .../reference_sets/main/Ethanedithioamide.yml | 64 ++++++++ input/reference_sets/main/Ethanethiol.yml | 59 +++++++ input/reference_sets/main/Ethanol.yml | 59 +++++++ input/reference_sets/main/Ethenol.yml | 49 ++++++ input/reference_sets/main/Ethoxide.yml | 54 +++++++ input/reference_sets/main/Ethoxy.yml | 54 +++++++ .../main/Ethoxyacetonitrile.yml | 79 ++++++++++ input/reference_sets/main/Ethoxyethene.yml | 79 ++++++++++ input/reference_sets/main/Ethyl acetate.yml | 84 ++++++++++ input/reference_sets/main/Ethyl bromide.yml | 54 +++++++ .../main/Ethyl methyl sulfite.yml | 89 +++++++++++ .../main/Ethyl propyl sulfide.yml | 104 +++++++++++++ input/reference_sets/main/Ethyl.yml | 49 ++++++ input/reference_sets/main/Ethylbenzene.yml | 104 +++++++++++++ .../reference_sets/main/Ethylcyclobutane.yml | 104 +++++++++++++ input/reference_sets/main/Ethylene glycol.yml | 64 ++++++++ input/reference_sets/main/Ethylene.yml | 44 ++++++ input/reference_sets/main/Ethylenediamine.yml | 74 +++++++++ input/reference_sets/main/Ethylidene.yml | 44 ++++++ input/reference_sets/main/Ethylidyne.yml | 39 +++++ input/reference_sets/main/Ethynol anion.yml | 34 +++++ input/reference_sets/main/Fluoroacetylene.yml | 34 +++++ input/reference_sets/main/Fluorobenzene.yml | 74 +++++++++ .../reference_sets/main/Fluorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Fluoroethane.yml | 54 +++++++ input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 29 ++++ input/reference_sets/main/Fluoromethylene.yml | 29 ++++ .../reference_sets/main/Fluoromethylidyne.yml | 24 +++ input/reference_sets/main/Fluorooxidanyl.yml | 24 +++ .../main/Formaldehyde cation.yml | 34 +++++ input/reference_sets/main/Formaldehyde.yml | 34 +++++ input/reference_sets/main/Formate.yml | 34 +++++ input/reference_sets/main/Formic acid.yml | 39 +++++ input/reference_sets/main/Formyl anion.yml | 29 ++++ input/reference_sets/main/Formyl chloride.yml | 34 +++++ input/reference_sets/main/Formyl fluoride.yml | 34 +++++ input/reference_sets/main/Formyl.yml | 29 ++++ input/reference_sets/main/Formyloxidanyl.yml | 34 +++++ input/reference_sets/main/Fulminic acid.yml | 34 +++++ input/reference_sets/main/Fulvene.yml | 74 +++++++++ input/reference_sets/main/Furan.yml | 59 +++++++ input/reference_sets/main/Glyoxal.yml | 44 ++++++ input/reference_sets/main/Hydrazine.yml | 44 ++++++ .../main/Hydrazinecarbothioamide.yml | 64 ++++++++ input/reference_sets/main/Hydrazino.yml | 39 +++++ input/reference_sets/main/Hydrazoic acid.yml | 34 +++++ .../reference_sets/main/Hydrogen bromide.yml | 24 +++ .../reference_sets/main/Hydrogen chloride.yml | 24 +++ .../reference_sets/main/Hydrogen cyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen fluoride.yml | 24 +++ .../main/Hydrogen isocyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen peroxide.yml | 34 +++++ .../reference_sets/main/Hydrogen sulfide.yml | 29 ++++ input/reference_sets/main/Hydroxide.yml | 24 +++ input/reference_sets/main/Hydroxyformyl.yml | 34 +++++ input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 39 +++++ input/reference_sets/main/Hydroxymethyl.yml | 39 +++++ .../reference_sets/main/Hydroxymethylene.yml | 34 +++++ .../reference_sets/main/Hydroxymethylium.yml | 39 +++++ .../main/Hydroxyoxomethylium.yml | 34 +++++ input/reference_sets/main/Hypobromite.yml | 24 +++ .../reference_sets/main/Hypobromous acid.yml | 29 ++++ .../reference_sets/main/Hypochlorous acid.yml | 29 ++++ .../reference_sets/main/Hypoflorous acid.yml | 29 ++++ input/reference_sets/main/Hypofluorite.yml | 24 +++ input/reference_sets/main/Imidogen.yml | 24 +++ input/reference_sets/main/Iminomethyl.yml | 34 +++++ input/reference_sets/main/Isobutene.yml | 74 +++++++++ input/reference_sets/main/Isocyanic acid.yml | 34 +++++ .../reference_sets/main/Isofulminic acid.yml | 34 +++++ input/reference_sets/main/Isoprene.yml | 79 ++++++++++ input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 49 ++++++ .../main/Metadifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Methane.yml | 39 +++++ input/reference_sets/main/Methanethiol.yml | 44 ++++++ input/reference_sets/main/Methanide.yml | 34 +++++ input/reference_sets/main/Methanimine.yml | 39 +++++ input/reference_sets/main/Methanol.yml | 44 ++++++ input/reference_sets/main/Methoxide.yml | 39 +++++ input/reference_sets/main/Methoxy.yml | 39 +++++ .../main/Methoxyacetonitrile.yml | 64 ++++++++ input/reference_sets/main/Methyl bromide.yml | 39 +++++ input/reference_sets/main/Methyl fluoride.yml | 39 +++++ input/reference_sets/main/Methyl formate.yml | 54 +++++++ .../main/Methyl hydroperoxide.yml | 49 ++++++ input/reference_sets/main/Methyl nitrate.yml | 54 +++++++ input/reference_sets/main/Methyl nitrite.yml | 49 ++++++ .../main/Methyl propyl ether.yml | 89 +++++++++++ input/reference_sets/main/Methyl.yml | 34 +++++ .../main/Methylamidogen anion.yml | 44 ++++++ input/reference_sets/main/Methylamidogen.yml | 44 ++++++ input/reference_sets/main/Methylamine.yml | 49 ++++++ .../main/Methylcyclopentane.yml | 104 +++++++++++++ .../main/Methylene fluoride.yml | 39 +++++ input/reference_sets/main/Methylene.yml | 29 ++++ .../main/Methyleneamidogen anion.yml | 34 +++++ .../reference_sets/main/Methyleneamidogen.yml | 34 +++++ input/reference_sets/main/Methylidyne.yml | 24 +++ input/reference_sets/main/Methylium.yml | 34 +++++ .../main/Methylperoxy anion.yml | 44 ++++++ input/reference_sets/main/Methylperoxy.yml | 44 ++++++ input/reference_sets/main/Methylthiirane.yml | 64 ++++++++ input/reference_sets/main/Nitrate.yml | 34 +++++ input/reference_sets/main/Nitric acid.yml | 39 +++++ input/reference_sets/main/Nitric oxide.yml | 24 +++ input/reference_sets/main/Nitrilomethyl.yml | 24 +++ input/reference_sets/main/Nitrite.yml | 29 ++++ input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 29 ++++ input/reference_sets/main/Nitromethane.yml | 49 ++++++ input/reference_sets/main/Nitronium.yml | 29 ++++ input/reference_sets/main/Nitrooxidanyl.yml | 34 +++++ .../reference_sets/main/Nitrosyl chloride.yml | 29 ++++ .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 34 +++++ input/reference_sets/main/Nitrous oxide.yml | 29 ++++ input/reference_sets/main/Nitroxyl.yml | 34 +++++ input/reference_sets/main/Nitryl chloride.yml | 34 +++++ input/reference_sets/main/Octasulfur.yml | 54 +++++++ .../main/Orthodifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Oxetane.yml | 64 ++++++++ input/reference_sets/main/Oxirane.yml | 49 ++++++ input/reference_sets/main/Oxoethenyl.yml | 34 +++++ input/reference_sets/main/Oxomethylium.yml | 29 ++++ input/reference_sets/main/Oxonium.yml | 34 +++++ .../reference_sets/main/Oxygen difluoride.yml | 29 ++++ input/reference_sets/main/Ozone.yml | 29 ++++ .../main/Peroxyhypochlorous acid.yml | 34 +++++ .../main/Peroxynitrous acid.yml | 39 +++++ input/reference_sets/main/Phenide.yml | 69 +++++++++ input/reference_sets/main/Phenol.yml | 79 ++++++++++ input/reference_sets/main/Phenolate.yml | 74 +++++++++ input/reference_sets/main/Phenoxy.yml | 74 +++++++++ input/reference_sets/main/Phenyl.yml | 69 +++++++++ input/reference_sets/main/Phenylethene.yml | 94 ++++++++++++ input/reference_sets/main/Phenylium.yml | 69 +++++++++ input/reference_sets/main/Phosgene.yml | 34 +++++ input/reference_sets/main/Piperidine.yml | 99 ++++++++++++ .../reference_sets/main/Propadienylidene.yml | 39 +++++ input/reference_sets/main/Propanamide.yml | 74 +++++++++ input/reference_sets/main/Propane.yml | 69 +++++++++ input/reference_sets/main/Propene.yml | 59 +++++++ input/reference_sets/main/Propionaldehyde.yml | 64 ++++++++ input/reference_sets/main/Propyl.yml | 64 ++++++++ input/reference_sets/main/Propylene oxide.yml | 64 ++++++++ input/reference_sets/main/Propyne.yml | 49 ++++++ input/reference_sets/main/Propynylidene.yml | 39 +++++ input/reference_sets/main/Pyridine.yml | 69 +++++++++ input/reference_sets/main/Pyrrolidine.yml | 84 ++++++++++ .../main/S-Ethyl thioacetate.yml | 84 ++++++++++ .../main/S-Isopropyl thioacetate.yml | 99 ++++++++++++ input/reference_sets/main/Succinic acid.yml | 84 ++++++++++ input/reference_sets/main/Succinonitrile.yml | 64 ++++++++ input/reference_sets/main/Sulfanyl.yml | 24 +++ .../main/Sulfur Hexafluoride.yml | 49 ++++++ input/reference_sets/main/Sulfur dioxide.yml | 29 ++++ input/reference_sets/main/Sulfur monoxide.yml | 24 +++ input/reference_sets/main/Sulfur trioxide.yml | 34 +++++ input/reference_sets/main/Sulfuric acid.yml | 49 ++++++ .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 39 +++++ .../main/Tetrafluoroethylene.yml | 44 ++++++ .../main/Tetrafluoromethane.yml | 39 +++++ .../main/Tetrahydro-2-methylthiophene.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-pyran.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-thiopyran.yml | 94 ++++++++++++ .../main/Tetrahydro-3-methylthiophene.yml | 94 ++++++++++++ input/reference_sets/main/Tetrahydrofuran.yml | 79 ++++++++++ .../main/Tetrahydrothiophene.yml | 79 ++++++++++ .../main/Tetramethylthiourea.yml | 114 ++++++++++++++ input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thiirane.yml | 49 ++++++ input/reference_sets/main/Thioacetamide.yml | 59 +++++++ input/reference_sets/main/Thiophene.yml | 59 +++++++ input/reference_sets/main/Thiourea.yml | 54 +++++++ input/reference_sets/main/Toluene.yml | 89 +++++++++++ input/reference_sets/main/Trichloromethyl.yml | 34 +++++ input/reference_sets/main/Trifluoromethyl.yml | 34 +++++ input/reference_sets/main/Trimethylamine.yml | 79 ++++++++++ .../reference_sets/main/Trimethylthiirane.yml | 94 ++++++++++++ input/reference_sets/main/Trioxidane.yml | 39 +++++ input/reference_sets/main/Trioxidanyl.yml | 34 +++++ input/reference_sets/main/Vinoxide.yml | 44 ++++++ input/reference_sets/main/Vinoxy.yml | 44 ++++++ input/reference_sets/main/Vinyl anion.yml | 39 +++++ input/reference_sets/main/Vinyl bromide.yml | 44 ++++++ input/reference_sets/main/Vinyl chloride.yml | 44 ++++++ input/reference_sets/main/Vinyl ether.yml | 69 +++++++++ input/reference_sets/main/Vinyl fluoride.yml | 44 ++++++ input/reference_sets/main/Vinyl.yml | 39 +++++ input/reference_sets/main/Vinylidene.yml | 34 +++++ input/reference_sets/main/Water.yml | 29 ++++ .../main/cis-12-Dichloroethene.yml | 44 ++++++ input/reference_sets/main/cyclohexene.yml | 94 ++++++++++++ .../main/gammaButyrolactone.yml | 74 +++++++++ input/reference_sets/main/iso-Butane.yml | 84 ++++++++++ input/reference_sets/main/iso-Butyl.yml | 79 ++++++++++ input/reference_sets/main/iso-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/iso-Propyl.yml | 64 ++++++++ input/reference_sets/main/meta-Xylene.yml | 104 +++++++++++++ input/reference_sets/main/n-Butane.yml | 84 ++++++++++ input/reference_sets/main/n-Butyl.yml | 79 ++++++++++ input/reference_sets/main/n-Heptane.yml | 129 ++++++++++++++++ input/reference_sets/main/n-Hexane.yml | 114 ++++++++++++++ input/reference_sets/main/n-Octane.yml | 144 ++++++++++++++++++ input/reference_sets/main/n-Pentane.yml | 99 ++++++++++++ .../reference_sets/main/n-Propyl benzene.yml | 119 +++++++++++++++ input/reference_sets/main/o-Benzyne.yml | 64 ++++++++ input/reference_sets/main/sec-Butyl.yml | 79 ++++++++++ input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 416 files changed, 23589 insertions(+) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index c7f2ec93a4..73accfaa4f 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.21834966137405 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.177801 + - -0.661835 + - 0.0 + - - 0.588271 + - 0.188147 + - 0.0 + - - -0.588271 + - -0.188147 + - 0.0 + - - -1.177801 + - 0.661835 + - 0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index c0bd45f8f2..3dc2cace45 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.20465993775791 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.187706 + - -0.186615 + - -0.032897 + - - -0.094797 + - 0.468817 + - 0.123863 + - - -1.253113 + - -0.255177 + - -0.086696 + - - 1.377634 + - -0.515186 + - -1.063466 + - - 1.221887 + - -1.066614 + - 0.612386 + - - 1.98599 + - 0.488633 + - 0.274839 + - - -0.11911 + - 1.415229 + - -0.224126 + - - -2.184773 + - 0.290481 + - -0.055907 + - - -1.241099 + - -1.291102 + - 0.222764 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 8e29aa54bc..4d7048a279 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -20,6 +20,115 @@ adjacency_list: | 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.0786573979963348 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.600757 + - -0.523823 + - -0.004575 + - - 1.283834 + - 0.648459 + - 0.408631 + - - 0.001276 + - 0.157176 + - -0.803664 + - - -1.209617 + - 1.083988 + - -0.631271 + - - -2.047301 + - 0.459427 + - 0.507531 + - - -1.57191 + - -1.01162 + - 0.630961 + - - -0.594924 + - -1.227885 + - -0.535829 + - - 2.879801 + - -0.439175 + - -1.055499 + - - 2.314917 + - -1.551247 + - 0.217696 + - - 3.461038 + - -0.260861 + - 0.609416 + - - 0.445677 + - 0.238137 + - -1.796746 + - - -1.776 + - 1.078549 + - -1.565477 + - - -0.923354 + - 2.117361 + - -0.434935 + - - -3.112969 + - 0.52468 + - 0.287043 + - - -1.883967 + - 0.992692 + - 1.443601 + - - -2.399561 + - -1.720385 + - 0.600648 + - - -1.054635 + - -1.158997 + - 1.578434 + - - -1.137344 + - -1.542 + - -1.433657 + - - 0.153382 + - -1.993021 + - -0.331116 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index 40c493cafa..50faa019b6 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.08733608223085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.825205 + - -0.551782 + - 0.26009 + - - 0.947784 + - 0.438829 + - -0.492493 + - - -0.713349 + - 0.679335 + - 0.213614 + - - -1.460675 + - -0.933862 + - -0.138697 + - - 1.942783 + - -0.251474 + - 1.301698 + - - 2.816124 + - -0.607806 + - -0.197962 + - - 1.398719 + - -1.555544 + - 0.244493 + - - 0.838319 + - 0.151149 + - -1.540637 + - - 1.393942 + - 1.4346 + - -0.477965 + - - -1.428137 + - -1.151364 + - -1.206987 + - - -0.976964 + - -1.736396 + - 0.416472 + - - -2.501754 + - -0.872277 + - 0.175015 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index a01cfd9aee..b14d8c0456 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.6206501160366 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.783238 + - 0.68143 + - -0.002695 + - - -0.47759 + - -0.033718 + - -0.320267 + - - -0.477529 + - -1.361449 + - 0.217484 + - - 0.732585 + - 0.679753 + - 0.264638 + - - 2.060975 + - 0.032211 + - -0.112676 + - - -1.92149 + - 0.754713 + - 1.077774 + - - -2.637227 + - 0.142114 + - -0.420885 + - - -1.788831 + - 1.688798 + - -0.424328 + - - -0.355003 + - -0.088522 + - -1.412041 + - - -1.235819 + - -1.836798 + - -0.137316 + - - 0.619872 + - 0.699513 + - 1.352968 + - - 0.712034 + - 1.718987 + - -0.075633 + - - 2.201689 + - 0.030219 + - -1.19659 + - - 2.899653 + - 0.57176 + - 0.330746 + - - 2.098332 + - -1.000868 + - 0.231536 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 14dd1a697a..561aa2fda0 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.34088482378232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.038302 + - -0.687448 + - 0.06957 + - - 1.296309 + - 0.610528 + - 0.154122 + - - 0.014695 + - 0.834779 + - -0.128035 + - - -1.014094 + - -0.154844 + - -0.585108 + - - -2.158774 + - -0.308196 + - 0.423063 + - - 2.478982 + - -0.943169 + - 1.037552 + - - 1.40541 + - -1.51765 + - -0.239745 + - - 2.867355 + - -0.614408 + - -0.640648 + - - 1.89028 + - 1.457863 + - 0.485484 + - - -0.355599 + - 1.849193 + - -7.7e-05 + - - -1.429513 + - 0.182839 + - -1.541121 + - - -0.561471 + - -1.128843 + - -0.775073 + - - -2.639299 + - 0.652925 + - 0.619108 + - - -2.921731 + - -0.994946 + - 0.051481 + - - -1.787327 + - -0.692433 + - 1.374769 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index 45b83ff63a..fe9c6af302 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.097108366539748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.033537 + - -0.608047 + - 0.157071 + - - 1.744191 + - 0.150519 + - 0.456016 + - - 0.857385 + - 0.315089 + - -0.774276 + - - -0.447606 + - 1.062109 + - -0.511256 + - - -1.613074 + - 0.244416 + - 0.626903 + - - -2.124816 + - -1.165399 + - -0.390449 + - - 3.65196 + - -0.709405 + - 1.050625 + - - 3.628677 + - -0.096021 + - -0.603268 + - - 2.819911 + - -1.613506 + - -0.214156 + - - 1.983902 + - 1.140968 + - 0.857482 + - - 1.179866 + - -0.366074 + - 1.235604 + - - 1.407658 + - 0.863357 + - -1.54767 + - - 0.639314 + - -0.667607 + - -1.203382 + - - -0.243146 + - 2.028203 + - -0.044528 + - - -0.974508 + - 1.261151 + - -1.446877 + - - -2.541651 + - -0.827741 + - -1.340113 + - - -1.30107 + - -1.853987 + - -0.574351 + - - -2.899354 + - -1.690446 + - 0.166735 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index 4850d1205c..dba2ada066 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.766314992294104 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.361392 + - -0.197162 + - 0.088154 + - - 0.752539 + - 0.659343 + - -0.052631 + - - -0.459594 + - -0.258309 + - 0.024323 + - - -1.780408 + - 0.50863 + - -0.036537 + - - -2.998502 + - -0.40821 + - 0.031627 + - - 2.238444 + - -0.948891 + - -1.018711 + - - 0.742471 + - 1.247683 + - -0.970921 + - - 0.751934 + - 1.365311 + - 0.780267 + - - -0.419172 + - -0.979301 + - -0.79855 + - - -0.409401 + - -0.842739 + - 0.946853 + - - -1.815824 + - 1.097699 + - -0.958629 + - - -1.816826 + - 1.228971 + - 0.787091 + - - -3.003284 + - -0.985923 + - 0.958797 + - - -3.00272 + - -1.117644 + - -0.799239 + - - -3.928691 + - 0.160903 + - -0.011544 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 17f0250542..b436d3af17 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.527589563881955 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.445357 + - -0.573902 + - -1.3e-05 + - - 0.638342 + - 0.71849 + - -4.1e-05 + - - -0.853597 + - 0.557118 + - -1.0e-06 + - - -1.526529 + - -0.58691 + - 5.3e-05 + - - 1.22626 + - -1.178709 + - -0.882028 + - - 2.51469 + - -0.358495 + - -4.6e-05 + - - 1.226301 + - -1.178645 + - 0.882056 + - - 0.916795 + - 1.326673 + - -0.868946 + - - 0.916835 + - 1.326736 + - 0.868807 + - - -1.414615 + - 1.488363 + - -1.8e-05 + - - -2.608749 + - -0.599924 + - 7.9e-05 + - - -1.030679 + - -1.54935 + - 7.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index 6d06a45a5f..16af77aca6 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.058020336216074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.575779 + - -0.489326 + - -1.5e-05 + - - 0.544093 + - 0.646391 + - -3.3e-05 + - - -0.831042 + - 0.163493 + - 0.0 + - - -1.954306 + - -0.259221 + - 4.0e-05 + - - 1.457046 + - -1.118847 + - 0.882081 + - - 1.457018 + - -1.1189 + - -0.88207 + - - 2.587684 + - -0.081648 + - -4.3e-05 + - - 0.696541 + - 1.28491 + - 0.875034 + - - 0.696513 + - 1.284857 + - -0.875144 + - - -2.95043 + - -0.627257 + - 7.0e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index 9f961bd18a..fc7a82b9b6 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.91223078336481 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.22517 + - -0.161641 + - -0.008882 + - - -0.090783 + - 0.505902 + - 0.095316 + - - -1.168657 + - -0.339983 + - -0.009281 + - - 1.397985 + - -0.593349 + - -1.006529 + - - 1.305096 + - -0.981053 + - 0.710875 + - - 2.027246 + - 0.550103 + - 0.189463 + - - -0.23589 + - 1.525116 + - -0.24927 + - - -1.984373 + - 0.171004 + - 0.014542 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 3f0f2a67e7..2264aa2eae 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.91777851029245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.067144 + - 8.0e-06 + - 0.024234 + - - -0.622297 + - -1.1e-05 + - -0.038537 + - - 0.173283 + - -1.116699 + - -0.014183 + - - 1.48668 + - -0.709808 + - 0.01535 + - - 1.486684 + - 0.709774 + - 0.015277 + - - 0.17329 + - 1.116674 + - -0.014295 + - - -2.424083 + - 0.000803 + - 1.057189 + - - -2.455172 + - 0.883083 + - -0.4817 + - - -2.455073 + - -0.883906 + - -0.480296 + - - -0.260446 + - -2.102265 + - -0.023183 + - - 2.347504 + - -1.357225 + - 0.022782 + - - 2.347513 + - 1.357186 + - 0.022645 + - - -0.260428 + - 2.102245 + - -0.023395 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 1949d9ea88..5b4901e6fc 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.923756936453982 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.245941 + - 0.030213 + - 0.034168 + - - 0.755451 + - 0.075047 + - 0.001841 + - - -0.02423 + - 1.154564 + - 0.023468 + - - -1.487864 + - 0.817779 + - -0.083997 + - - -1.510748 + - -0.710059 + - 0.156691 + - - -0.069474 + - -1.185761 + - -0.123249 + - - 2.641658 + - -0.453495 + - -0.864736 + - - 2.678228 + - 1.028869 + - 0.101862 + - - 2.602721 + - -0.556878 + - 0.886083 + - - 0.342612 + - 2.172872 + - 0.068218 + - - -1.872026 + - 1.077085 + - -1.077931 + - - -2.106247 + - 1.360363 + - 0.635281 + - - -2.25318 + - -1.223421 + - -0.454126 + - - -1.75851 + - -0.905728 + - 1.201476 + - - 0.036811 + - -1.603098 + - -1.132319 + - - 0.256732 + - -1.968289 + - 0.567449 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 5f868a132a..75ed1fa1dd 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.17341084357281 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.26718 + - -0.076661 + - 4.7e-05 + - - -0.125013 + - 0.376037 + - 0.000151 + - - -1.339455 + - -0.100525 + - -2.3e-05 + - - 1.802109 + - 0.285865 + - 0.881189 + - - 1.321872 + - -1.174951 + - -0.000403 + - - 1.802223 + - 0.28659 + - -0.880727 + - - -1.528209 + - -1.177682 + - -0.000387 + - - -2.217375 + - 0.537182 + - 0.000174 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index 335ff086ef..57dfa756b9 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.157996537351536 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.711441 + - -0.148766 + - -0.013006 + - - 2.364037 + - 0.565174 + - 0.040441 + - - 1.177083 + - -0.393256 + - -0.02611 + - - -0.173999 + - 0.317838 + - 0.030385 + - - -1.34593 + - -0.650743 + - -0.046515 + - - -2.990138 + - 0.137117 + - 0.087783 + - - 4.540859 + - 0.558972 + - 0.035958 + - - 3.819583 + - -0.846586 + - 0.820834 + - - 3.816415 + - -0.721402 + - -0.937707 + - - 2.294485 + - 1.280401 + - -0.785489 + - - 2.297322 + - 1.155531 + - 0.959843 + - - 1.24507 + - -1.109944 + - 0.800033 + - - 1.241456 + - -0.983942 + - -0.946796 + - - -0.244025 + - 1.03413 + - -0.794406 + - - -0.251483 + - 0.90158 + - 0.951286 + - - -1.317418 + - -1.353572 + - 0.788512 + - - -1.30864 + - -1.240835 + - -0.962948 + - - -2.896518 + - 0.889831 + - -1.021285 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index c87f8eeaa4..f77f140c0a 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.09976875310788 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.941066 + - -0.506661 + - -0.107119 + - - 1.784324 + - 0.413411 + - 0.272169 + - - 0.43339 + - -0.088205 + - -0.230901 + - - -0.725073 + - 0.833279 + - 0.141108 + - - -2.076567 + - 0.33364 + - -0.331424 + - - -2.366262 + - -0.892517 + - 0.340331 + - - 3.894197 + - -0.12797 + - 0.266848 + - - 3.024642 + - -0.605455 + - -1.192268 + - - 2.795465 + - -1.508419 + - 0.30411 + - - 1.743933 + - 0.520383 + - 1.361102 + - - 1.969714 + - 1.417423 + - -0.124631 + - - 0.471314 + - -0.19662 + - -1.321334 + - - 0.239752 + - -1.085853 + - 0.170451 + - - -0.560323 + - 1.827603 + - -0.287198 + - - -0.763485 + - 0.960704 + - 1.22747 + - - -2.05713 + - 0.180101 + - -1.418678 + - - -2.847949 + - 1.08163 + - -0.110838 + - - -3.204171 + - -1.235147 + - 0.014959 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index 4d9eb95d7f..8ba23d1855 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.42392014194653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.411684 + - -0.074025 + - -0.00961 + - - 1.001386 + - 0.507152 + - 0.071583 + - - -0.069782 + - -0.565558 + - -0.076278 + - - -1.784207 + - 0.048352 + - 0.079666 + - - 3.165167 + - 0.708513 + - 0.093167 + - - 2.582155 + - -0.806629 + - 0.782739 + - - 2.57981 + - -0.574696 + - -0.965976 + - - 0.865442 + - 1.258854 + - -0.711239 + - - 0.858466 + - 1.024248 + - 1.023006 + - - 0.021898 + - -1.309297 + - 0.717971 + - - 0.034072 + - -1.095396 + - -1.024108 + - - -1.758467 + - 0.864354 + - -0.98754 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index e9fbc05a9d..c78a4723ff 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.3686947149428 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.539065 + - -0.518063 + - -0.128315 + - - 0.633042 + - 0.636947 + - 0.288723 + - - -0.76435 + - 0.543744 + - -0.294614 + - - -1.392674 + - -0.629279 + - 0.221831 + - - 1.662985 + - -0.545238 + - -1.214082 + - - 2.530214 + - -0.420942 + - 0.317984 + - - 1.116597 + - -1.472771 + - 0.184178 + - - 1.067798 + - 1.59015 + - -0.027033 + - - 0.54943 + - 0.673519 + - 1.378587 + - - -0.706644 + - 0.497376 + - -1.390501 + - - -1.340884 + - 1.437148 + - -0.024877 + - - -2.261124 + - -0.72093 + - -0.181524 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index f90f62aea5..aeb766d3ed 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.7504701841713 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.188759 + - -0.153071 + - 0.0 + - - -0.213855 + - 0.387234 + - 0.0 + - - -1.310992 + - -0.318189 + - 1.0e-06 + - - 1.735252 + - 0.197655 + - 0.879298 + - - 1.73525 + - 0.19765 + - -0.879301 + - - 1.191525 + - -1.242021 + - 3.0e-06 + - - -0.301452 + - 1.479427 + - -3.0e-06 + - - -2.375404 + - -0.147474 + - 1.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index 62dd1f7dc9..be905e7261 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.8349538554056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.127363 + - -9.5e-05 + - 0.000287 + - - 0.337054 + - 3.1e-05 + - -3.8e-05 + - - 1.574646 + - 0.000129 + - -0.000305 + - - -1.55343 + - -0.143211 + - 1.005395 + - - -1.553831 + - 0.941775 + - -0.378214 + - - -1.553731 + - -0.798961 + - -0.626038 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index 1ff08d716e..455a99e21c 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.45103048257863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.124325 + - -0.032724 + - -0.000164 + - - -0.31415 + - 0.144018 + - -0.001691 + - - -1.545076 + - -0.066829 + - 0.001397 + - - 1.577366 + - 0.4178 + - 0.885544 + - - 1.36305 + - -1.101078 + - 0.013313 + - - 1.576526 + - 0.395166 + - -0.897445 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index f599697a34..e59a281397 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.629233197557017 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2e-05 + - 1.730545 + - -0.145007 + - - -7.0e-06 + - 0.335999 + - 0.429792 + - - 1.47471 + - -0.561772 + - -0.067368 + - - -1.474633 + - -0.561812 + - -0.067563 + - - -0.888605 + - 2.264663 + - 0.192542 + - - 0.888565 + - 2.26469 + - 0.192669 + - - 9.0e-05 + - 1.693855 + - -1.23318 + - - -7.8e-05 + - 0.327285 + - 1.513955 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 61aee31208..099aee342f 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.000783551967208 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -1.742056 + - 0.0 + - - -2.0e-06 + - -0.41972 + - 0.0 + - - -1.454365 + - 0.520068 + - 0.0 + - - 1.45437 + - 0.520053 + - 0.0 + - - 0.931072 + - -2.288825 + - 0.0 + - - -0.931095 + - -2.288816 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index eb9ae2e191..393066bd19 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -116.65637956532143 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.369425 + - 1.0e-06 + - 0.091405 + - - 0.063647 + - 5.0e-06 + - -0.357272 + - - 0.715907 + - -1.101819 + - 0.13432 + - - 0.71596 + - 1.101713 + - 0.13451 + - - -1.409111 + - -0.000127 + - 1.180609 + - - -1.875445 + - -0.887508 + - -0.288065 + - - -1.875384 + - 0.887634 + - -0.287856 + - - 0.196207 + - 9.5e-05 + - -1.441739 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index d6179ed90c..1f56a3ab84 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -80.02678369312919 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.38037 + - - 0.0 + - 0.0 + - 0.064817 + - - 1.080424 + - 0.0 + - -0.697978 + - - -1.080424 + - 0.0 + - -0.697978 + - - 0.935018 + - 0.0 + - 1.915944 + - - -0.935018 + - 0.0 + - 1.915944 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index f9c50a1e54..c49f707756 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -80.74992174309052 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.544746 + - 1.798886 + - 0.012609 + - - 0.006152 + - 0.402431 + - 0.239344 + - - -1.318171 + - 0.381541 + - -0.184685 + - - -2.001753 + - -0.82828 + - 0.101418 + - - 0.730998 + - -0.569385 + - -0.502468 + - - 1.893568 + - -1.048301 + - 0.137987 + - - -0.021031 + - 2.52191 + - 0.600203 + - - 0.455575 + - 2.048888 + - -1.044438 + - - 1.593633 + - 1.857432 + - 0.304432 + - - 0.062508 + - 0.123215 + - 1.307372 + - - -3.035828 + - -0.683917 + - -0.205154 + - - -1.972484 + - -1.048313 + - 1.175963 + - - -1.57041 + - -1.667858 + - -0.44683 + - - 2.294815 + - -1.846418 + - -0.484361 + - - 2.658589 + - -0.270401 + - 0.245093 + - - 1.665745 + - -1.451706 + - 1.132945 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index f6dbc09694..37072c7a7a 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.125739145757457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.002183 + - 0.003047 + - 1.762531 + - - -0.000305 + - 0.000499 + - 0.250219 + - - -0.964955 + - 1.37909 + - -0.369928 + - - 1.677961 + - 0.145752 + - -0.364589 + - - -0.711622 + - -1.526415 + - -0.36474 + - - -1.025607 + - -0.085675 + - 2.122655 + - - 0.431494 + - 0.934251 + - 2.122729 + - - 0.586221 + - -0.837603 + - 2.125912 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index d022af7b4f..21db8abf4a 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.14903860519753 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.932481 + - -0.213499 + - -0.000197 + - - 0.690822 + - 0.176745 + - 9.0e-05 + - - -0.553254 + - 0.559187 + - 0.000379 + - - -1.738099 + - -0.368003 + - 3.0e-06 + - - 2.472731 + - -0.381437 + - -0.925542 + - - 2.472867 + - -0.382364 + - 0.924901 + - - -0.761375 + - 1.626586 + - 0.000931 + - - -1.422318 + - -1.410287 + - -0.000556 + - - -2.363712 + - -0.196416 + - 0.879869 + - - -2.363857 + - -0.195515 + - -0.879584 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index fc98f82cb4..0fc96e577b 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.473361534693883 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.536588 + - 0.095325 + - -0.259826 + - - 1.235316 + - 0.699625 + - 0.258652 + - - -0.026791 + - -0.034068 + - -0.212044 + - - -0.110056 + - -1.440877 + - 0.196051 + - - -1.295255 + - 0.680285 + - 0.273267 + - - -2.553385 + - 0.130353 + - -0.21544 + - - 2.671291 + - -0.929689 + - 0.091484 + - - 3.401341 + - 0.670204 + - 0.07536 + - - 2.552899 + - 0.07822 + - -1.352721 + - - 1.170169 + - 1.745414 + - -0.058625 + - - 1.243999 + - 0.712053 + - 1.354829 + - - -0.040021 + - -0.029767 + - -1.308825 + - - 0.040243 + - -1.527171 + - 1.196691 + - - 0.594701 + - -2.00408 + - -0.262243 + - - -1.244307 + - 1.73695 + - 0.000351 + - - -1.308408 + - 0.645748 + - 1.369424 + - - -2.520674 + - -0.87942 + - -0.113384 + - - -2.651188 + - 0.314789 + - -1.207969 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index 879ed13725..9986dd2dff 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {1,S} 15 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.660462673659511 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.763004 + - -0.713002 + - 0.005393 + - - -0.476628 + - 0.033741 + - -0.319967 + - - -0.529041 + - 1.384963 + - 0.233565 + - - 0.739631 + - -0.675843 + - 0.267741 + - - 1.972362 + - 0.023426 + - -0.105642 + - - -1.89968 + - -0.774901 + - 1.086745 + - - -1.74725 + - -1.723764 + - -0.40811 + - - -2.628738 + - -0.19437 + - -0.411789 + - - -0.350321 + - 0.035766 + - -1.417554 + - - -1.211918 + - 1.953338 + - -0.252634 + - - 0.38158 + - 1.818902 + - 0.125088 + - - 0.654166 + - -0.6494 + - 1.356672 + - - 0.72243 + - -1.729406 + - -0.042902 + - - 2.211582 + - -0.161647 + - -1.073038 + - - 2.75323 + - -0.281245 + - 0.461043 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index 705a46efc3..cbeeb71a2e 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.702570329984788 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.486399 + - -0.577527 + - 5.1e-05 + - - -2.171043 + - 0.068732 + - 5.3e-05 + - - 0.486399 + - 0.577527 + - 5.1e-05 + - - 2.171043 + - -0.068732 + - 5.3e-05 + - - -0.376916 + - -1.192554 + - 0.888627 + - - -0.376917 + - -1.192553 + - -0.888526 + - - 0.376917 + - 1.192553 + - -0.888526 + - - 0.376916 + - 1.192554 + - 0.888627 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index cc206d84d7..2a58f3d094 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.509314843644534 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.877052 + - - 0.0 + - 0.0 + - 0.59203 + - - 0.0 + - 0.0 + - -0.59203 + - - 0.0 + - 0.0 + - -1.877051 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index d616e67b57..b0f61bf99f 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -104.27287315369718 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.681784 + - -0.314803 + - 0.509548 + - - 1.44705 + - 0.169395 + - -0.54599 + - - -0.681784 + - 0.314803 + - 0.509548 + - - -1.44705 + - -0.169395 + - -0.54599 + - - 0.607076 + - -1.398945 + - 0.401686 + - - 1.199236 + - -0.071726 + - 1.442048 + - - -0.607076 + - 1.398945 + - 0.401686 + - - -1.199236 + - 0.071726 + - 1.442048 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index b9791b9080..57e91f49d1 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.57200716665312 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.977574 + - -0.118654 + - 0.000274 + - - 1.718772 + - 0.516177 + - 0.000215 + - - 0.643505 + - -0.398751 + - 0.000282 + - - -0.643522 + - 0.398731 + - 0.000225 + - - -1.718789 + - -0.516197 + - 0.000281 + - - -2.977591 + - 0.118634 + - 0.000263 + - - 3.109346 + - -0.746828 + - -0.890196 + - - 3.109315 + - -0.746721 + - 0.890824 + - - 3.736235 + - 0.662443 + - 0.00024 + - - 0.680337 + - -1.045294 + - 0.887385 + - - 0.680334 + - -1.045421 + - -0.88673 + - - -0.680349 + - 1.045279 + - -0.886875 + - - -0.680356 + - 1.045396 + - 0.88724 + - - -3.736251 + - -0.662463 + - 0.00032 + - - -3.109334 + - 0.746806 + - 0.89074 + - - -3.109361 + - 0.746703 + - -0.890281 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index 9593f9e631..782acac1e3 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.468596296656492 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.777525 + - -0.438308 + - 0.099947 + - - 0.674167 + - 0.942923 + - -0.353254 + - - -0.67413 + - 0.942842 + - 0.353136 + - - -1.777363 + - -0.438464 + - -0.100142 + - - 1.11812 + - -1.390564 + - -0.579776 + - - 1.229299 + - 1.840494 + - -0.071843 + - - 0.546432 + - 0.955687 + - -1.43458 + - - -0.546395 + - 0.955557 + - 1.434463 + - - -1.229344 + - 1.840379 + - 0.071777 + - - -1.117866 + - -1.390701 + - 0.579519 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index f47e38bf79..c55bdfcc16 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.96368166483087 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.236864 + - 0.021466 + - 0.0 + - - 0.112324 + - 0.009124 + - 0.0 + - - 1.37893 + - -0.136062 + - 0.0 + - - -1.809646 + - 0.018106 + - -0.923614 + - - -1.809646 + - 0.018106 + - 0.923614 + - - 2.045137 + - 0.728754 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 2798a87499..b3f23ae955 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 83.92183702254745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.327602 + - -2.1e-05 + - 2.7e-05 + - - 1.693487 + - -1.2e-05 + - -2.2e-05 + - - 0.726486 + - 1.45685 + - -1.0e-06 + - - -0.849852 + - 0.70048 + - -4.0e-06 + - - -2.052672 + - 1.401354 + - -3.0e-06 + - - -3.24747 + - 0.696979 + - -4.0e-06 + - - -3.247478 + - -0.696945 + - -4.0e-06 + - - -2.052688 + - -1.401334 + - -4.0e-06 + - - -0.84986 + - -0.700474 + - -4.0e-06 + - - 0.726469 + - -1.456862 + - -2.0e-06 + - - -2.051819 + - 2.483207 + - -1.0e-06 + - - -4.184608 + - 1.237025 + - -3.0e-06 + - - -4.184622 + - -1.236981 + - -4.0e-06 + - - -2.051847 + - -2.483187 + - -3.0e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index 4544b2e695..bfd0611ace 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.216613021317045 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.839143 + - -0.113778 + - 0.0 + - - 0.607158 + - 0.397728 + - 0.0 + - - -0.607159 + - -0.39774 + - 0.0 + - - -1.839144 + - 0.113765 + - 0.0 + - - 2.717058 + - 0.517902 + - 0.0 + - - 2.004512 + - -1.184995 + - 0.0 + - - 0.476356 + - 1.476403 + - 0.0 + - - -0.476357 + - -1.476415 + - 0.0 + - - -2.71706 + - -0.517915 + - 0.0 + - - -2.004513 + - 1.184983 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index bac00393b2..fa238b0a10 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 123.03359748735323 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.886597 + - - 0.0 + - 0.0 + - 0.681778 + - - 0.0 + - 0.0 + - -0.681779 + - - 0.0 + - 0.0 + - -1.886597 + - - 0.0 + - 0.0 + - 2.948835 + - - 0.0 + - 0.0 + - -2.948835 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index b0f15bdff6..8ca66f45c8 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.221242651730726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.318952 + - 4.8e-05 + - -2.4e-05 + - - 0.687925 + - 1.4e-05 + - -3.0e-06 + - - -0.27197 + - 1.464653 + - 0.067821 + - - -1.88193 + - 0.695718 + - -0.304843 + - - -1.881895 + - -0.695795 + - 0.304888 + - - -0.271912 + - -1.464664 + - -0.067811 + - - -2.664829 + - 1.322001 + - 0.122681 + - - -2.007445 + - 0.654273 + - -1.38671 + - - -2.664777 + - -1.32211 + - -0.122621 + - - -2.007389 + - -0.654355 + - 1.386757 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index ebfbdce935..f743d4fa7b 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7233133705491044 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.960437 + - -0.665444 + - 0.191019 + - - -1.008017 + - 0.524825 + - -0.820724 + - - 3.7e-05 + - 1.369063 + - -0.050957 + - - 1.011566 + - 0.58342 + - 0.776182 + - - 2.044957 + - -0.584927 + - -0.180707 + - - -2.536237 + - 0.235489 + - 1.005365 + - - -0.495118 + - -0.098773 + - -1.553362 + - - -1.702794 + - 1.161994 + - -1.365738 + - - -0.535164 + - 2.047975 + - 0.621956 + - - 0.532238 + - 1.994427 + - -0.774071 + - - 0.519015 + - 0.025908 + - 1.569832 + - - 1.720091 + - 1.267655 + - 1.242554 + - - 1.142353 + - -1.576908 + - -0.249042 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index a5a2f190d9..c861330136 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.8702675808643 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.225882 + - 0.604276 + - 0.0 + - - 0.084685 + - 1.289284 + - 0.0 + - - -1.136311 + - 0.759407 + - 0.0 + - - -1.158945 + - -0.571407 + - 0.0 + - - -0.089554 + - -1.363883 + - 0.0 + - - 1.074275 + - -0.718077 + - 0.0 + - - 0.155781 + - 2.371939 + - 0.0 + - - -2.132098 + - -1.051166 + - 0.0 + - - 1.976336 + - -1.320973 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index ffecf42532..636af27442 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -97.12025196045674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.249451 + - -1.320248 + - 0.257185 + - - -1.010005 + - -0.868632 + - -0.183298 + - - -1.267857 + - 0.444242 + - 0.257334 + - - -0.247143 + - 1.30901 + - -0.183644 + - - 1.018854 + - 0.87601 + - 0.256784 + - - 1.257298 + - -0.440506 + - -0.183836 + - - -1.76472 + - -1.517705 + - 0.251181 + - - -1.048918 + - -0.902007 + - -1.284714 + - - -0.256881 + - 1.359141 + - -1.285067 + - - -0.431786 + - 2.28726 + - 0.250645 + - - 1.305209 + - -0.457503 + - -1.285271 + - - 2.196955 + - -0.769574 + - 0.250247 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index 659ea54207..b924637e7b 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.2435338797218722 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.497818 + - 0.51902 + - 0.288245 + - - -1.217064 + - 0.139649 + - -0.963757 + - - -0.357531 + - -1.085608 + - -0.671469 + - - 0.357226 + - -1.080721 + - 0.679011 + - - 1.216754 + - 0.146622 + - 0.962428 + - - 2.497507 + - 0.516931 + - -0.292286 + - - -3.167188 + - -0.642097 + - 0.189194 + - - -1.697299 + - 0.04178 + - -1.936399 + - - -0.60658 + - 1.042408 + - -1.004153 + - - 0.382366 + - -1.160238 + - -1.472924 + - - -0.979643 + - -1.982828 + - -0.73317 + - - 0.979342 + - -1.977469 + - 0.747202 + - - -0.38267 + - -1.149555 + - 1.480985 + - - 0.606266 + - 1.049647 + - 0.996292 + - - 1.69699 + - 0.055793 + - 1.935752 + - - 3.166925 + - -0.643407 + - -0.184786 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index e9bcadad8b..615b2e18a3 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {7,S} 12 H u0 p0 c0 {8,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.18599772065511 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.713897 + - 2.0e-06 + - 0.0 + - - 1.363372 + - 1.0e-06 + - 0.0 + - - 0.694989 + - 1.211405 + - 0.0 + - - -0.694991 + - 1.211404 + - 0.0 + - - -1.363372 + - -1.0e-06 + - 0.0 + - - -2.713897 + - -2.0e-06 + - 0.0 + - - -0.694989 + - -1.211405 + - 0.0 + - - 0.694991 + - -1.211404 + - 0.0 + - - 1.25665 + - 2.134924 + - 0.0 + - - -1.256653 + - 2.134923 + - 0.0 + - - -1.25665 + - -2.134924 + - 0.0 + - - 1.256653 + - -2.134923 + - 0.0 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 0308c01124..0c34647768 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.27994277876325 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000522 + - -1.381423 + - -0.283517 + - - -1.170503 + - -0.733482 + - 0.196757 + - - -1.171063 + - 0.732591 + - -0.196743 + - - -0.000526 + - 1.381423 + - 0.283517 + - - 1.1705 + - 0.733482 + - -0.196757 + - - 1.17106 + - -0.732591 + - 0.196743 + - - -1.22322 + - -0.8222 + - 1.290649 + - - -2.022106 + - -1.255538 + - -0.241181 + - - -1.223861 + - 0.821269 + - -1.290634 + - - -2.023058 + - 1.253999 + - 0.241205 + - - 1.223217 + - 0.8222 + - -1.290649 + - - 2.022103 + - 1.255538 + - 0.241181 + - - 1.223858 + - -0.821269 + - 1.290634 + - - 2.023055 + - -1.253999 + - -0.241205 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index c75a818c87..4789410b82 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.70406104229308 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.853808 + - -0.598925 + - -0.009581 + - - 1.92311 + - 0.338393 + - 0.113706 + - - 0.568091 + - 0.296352 + - -0.520019 + - - -0.56809 + - 0.296271 + - 0.520071 + - - -1.923109 + - 0.338422 + - -0.113647 + - - -2.853811 + - -0.598911 + - 0.009488 + - - 2.687607 + - -1.484831 + - -0.612568 + - - 3.81441 + - -0.515663 + - 0.482383 + - - 2.1302 + - 1.20931 + - 0.731809 + - - 0.442784 + - 1.168984 + - -1.171525 + - - 0.478496 + - -0.587908 + - -1.155359 + - - -0.4785 + - -0.588091 + - 1.155269 + - - -0.442778 + - 1.168798 + - 1.171718 + - - -2.130195 + - 1.209441 + - -0.731609 + - - -3.814413 + - -0.515565 + - -0.482463 + - - -2.687615 + - -1.484915 + - 0.612332 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index 2b18169855..54d127cce5 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.849163402258846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.440998 + - -1.101677 + - 0.0 + - - -1.119444 + - 0.030033 + - 0.0 + - - -0.355193 + - 1.1568 + - 0.0 + - - 0.872579 + - 0.681813 + - 0.0 + - - 0.838369 + - -0.664315 + - 0.0 + - - -2.196797 + - 0.045736 + - 0.0 + - - 1.785302 + - 1.255136 + - 0.0 + - - 1.596657 + - -1.325281 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index 6ea1e5b502..1328a1553a 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.68053948248172 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.000434 + - 0.517284 + - 0.0 + - - -0.103423 + - 1.223428 + - 0.0 + - - -1.129809 + - 0.308198 + - 0.0 + - - -0.63335 + - -0.966239 + - 0.0 + - - 0.735248 + - -0.819506 + - 0.0 + - - 2.004805 + - 0.908761 + - 0.0 + - - -2.16129 + - 0.618244 + - 0.0 + - - -1.107497 + - -1.931463 + - 0.0 + - - 1.411761 + - -1.562923 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 2118356c93..8f54f24af0 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.14338168563624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.005048 + - 0.4099 + - 0.0 + - - -0.082037 + - 1.200611 + - 0.0 + - - -1.104871 + - 0.35453 + - 0.0 + - - -0.672185 + - -0.987804 + - 0.0 + - - 0.702405 + - -0.909636 + - 0.0 + - - 1.916334 + - 0.832926 + - 0.0 + - - -2.113235 + - 0.735667 + - 0.0 + - - -1.272658 + - -1.880393 + - 0.0 + - - 1.464638 + - -1.669924 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index 941a0b1e21..9020779c1b 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.064849380485837 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.941408 + - -1.500773 + - 0.267069 + - - -0.720177 + - -0.131173 + - -0.362725 + - - -1.913879 + - 0.792402 + - -0.14274 + - - 0.759265 + - 0.724052 + - 0.303467 + - - 2.083808 + - -0.36512 + - -0.280769 + - - -0.094471 + - -2.166785 + - 0.102 + - - -1.094642 + - -1.405804 + - 1.34346 + - - -1.825491 + - -1.976428 + - -0.166659 + - - -0.552421 + - -0.246749 + - -1.437217 + - - -2.077411 + - 0.966 + - 0.923117 + - - -1.764417 + - 1.757801 + - -0.626703 + - - -2.81878 + - 0.337786 + - -0.551203 + - - 3.023866 + - 0.124723 + - -0.030766 + - - 2.05776 + - -1.338482 + - 0.207264 + - - 2.033043 + - -0.492787 + - -1.362696 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index a84281f0c6..ca0cac8c4a 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.056495421641685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.074968 + - -0.129309 + - 0.02144 + - - -0.518599 + - 1.001437 + - -0.287761 + - - -1.741292 + - 0.387604 + - 0.356536 + - - -2.104219 + - -0.854027 + - -0.209152 + - - -0.618733 + - 1.066526 + - -1.367211 + - - -0.277689 + - 1.972863 + - 0.135594 + - - -2.585359 + - 1.060419 + - 0.180522 + - - -1.592906 + - 0.310189 + - 1.43968 + - - -1.362015 + - -1.461449 + - -0.093804 + isotopes: + - 79 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Br + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index 5cc45242c4..bbdb95766c 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.630349399469885 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.225622 + - 1.55071 + - 0.013312 + - - 0.239392 + - 0.437366 + - 0.345133 + - - 0.963783 + - -1.220855 + - 0.005821 + - - -1.114833 + - 0.644832 + - -0.335952 + - - -2.209239 + - -0.312979 + - 0.118021 + - - 2.177247 + - 1.40056 + - 0.521412 + - - 1.417907 + - 1.58701 + - -1.061534 + - - 0.8188 + - 2.520381 + - 0.312586 + - - 0.086415 + - 0.405971 + - 1.428021 + - - 1.184821 + - -1.018058 + - -1.304985 + - - -0.97668 + - 0.57199 + - -1.419465 + - - -1.427857 + - 1.67571 + - -0.136761 + - - -2.384557 + - -0.223502 + - 1.193065 + - - -1.935328 + - -1.347206 + - -0.090403 + - - -3.150068 + - -0.098399 + - -0.391327 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 564c265c20..44d963deff 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.14084540477932 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.056551 + - -0.000414 + - -0.000261 + - - 0.60068 + - -0.000113 + - -0.000218 + - - -0.600587 + - 0.000132 + - -0.000194 + - - -2.056459 + - 0.000419 + - -0.00017 + - - 2.4506 + - 0.867913 + - -0.533188 + - - 2.450239 + - -0.896215 + - -0.485882 + - - 2.450474 + - 0.026815 + - 1.018248 + - - -2.450182 + - 0.869046 + - -0.532851 + - - -2.450324 + - 0.027538 + - 1.018364 + - - -2.450531 + - -0.895096 + - -0.48601 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 5bd0a845ed..ae6d309cf2 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 C u0 p0 c0 {1,T} {3,S} 6 C u0 p0 c0 {2,T} {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 138.23695682616201 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 3.122511 + - - 0.0 + - 0.0 + - 1.966317 + - - 0.0 + - 0.0 + - 0.60383 + - - 0.0 + - 0.0 + - -0.603829 + - - 0.0 + - 0.0 + - -1.966317 + - - 0.0 + - 0.0 + - -3.122511 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index f9f98ae497..81ac060a1e 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.593388204231957 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.341794 + - 1.447133 + - -0.009167 + - - 0.270105 + - 0.440334 + - 0.358248 + - - 0.870312 + - -1.236636 + - -0.064058 + - - -1.062818 + - 0.701925 + - -0.324851 + - - -2.195244 + - -0.21647 + - 0.117664 + - - 1.51184 + - 1.453403 + - -1.086565 + - - 2.283888 + - 1.219308 + - 0.487387 + - - 1.022232 + - 2.44701 + - 0.295597 + - - 0.135739 + - 0.402818 + - 1.439211 + - - -0.919953 + - 0.637896 + - -1.406823 + - - -1.327231 + - 1.742388 + - -0.105596 + - - -2.356982 + - -0.147872 + - 1.196068 + - - -3.128515 + - 0.054966 + - -0.377695 + - - -1.973082 + - -1.255931 + - -0.122472 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 38c084800b..5a9d9a6255 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.50660450311831 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.413752 + - -0.289347 + - -0.066094 + - - 0.094442 + - 0.902177 + - 0.285757 + - - -1.207501 + - 0.44894 + - -0.33899 + - - -1.684882 + - -0.764466 + - 0.204272 + - - 0.420814 + - 1.858103 + - -0.118304 + - - 0.016465 + - 0.958006 + - 1.368729 + - - -1.968834 + - 1.202971 + - -0.124084 + - - -1.091527 + - 0.384637 + - -1.427219 + - - -1.005438 + - -1.436659 + - 0.067071 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index 489cae2582..7a4ce93b87 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.9846422680535227 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.230082 + - -0.271728 + - 0.009716 + - - -0.006816 + - 0.539309 + - -0.031108 + - - -1.195077 + - -0.252359 + - -0.038208 + - - 1.278775 + - -1.197495 + - -0.548368 + - - 2.130869 + - 0.10584 + - 0.473533 + - - -0.062429 + - 1.128988 + - -0.956254 + - - -0.020065 + - 1.260575 + - 0.797145 + - - -1.145919 + - -0.863531 + - 0.70573 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index 34e5c37bc4..04040d6929 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.52505499484638 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.633917 + - -1.452762 + - -0.113084 + - - -0.422436 + - -0.003266 + - 0.312441 + - - 0.694382 + - 0.588733 + - -0.348645 + - - 1.953091 + - 0.129355 + - 0.088827 + - - -1.623627 + - 0.866847 + - -0.010721 + - - -0.795874 + - -1.50578 + - -1.191611 + - - 0.222322 + - -2.079474 + - 0.138146 + - - -1.508145 + - -1.871153 + - 0.389207 + - - -0.236318 + - 0.026465 + - 1.396858 + - - 2.057512 + - 0.228062 + - 1.177549 + - - 2.705871 + - 0.750489 + - -0.394897 + - - 2.136603 + - -0.916073 + - -0.183959 + - - -2.516051 + - 0.493834 + - 0.494307 + - - -1.808963 + - 0.865979 + - -1.086595 + - - -1.445771 + - 1.89472 + - 0.305601 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index f9c8b3e0db..c6cfb4f38e 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.286385962608582 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.990496 + - -1.345512 + - 0.082642 + - - 1.443636 + - -0.059842 + - -0.531881 + - - 0.557571 + - 0.77015 + - 0.402968 + - - 0.127333 + - 2.07429 + - -0.265329 + - - -0.644175 + - -0.008525 + - 0.95214 + - - -1.840548 + - -0.632407 + - -0.28803 + - - 1.196315 + - -2.056324 + - 0.320041 + - - 2.535427 + - -1.140482 + - 1.007581 + - - 2.677536 + - -1.844343 + - -0.602825 + - - 0.879596 + - -0.291537 + - -1.440076 + - - 2.27929 + - 0.569625 + - -0.850125 + - - 1.160407 + - 1.023488 + - 1.285507 + - - -0.444463 + - 2.7018 + - 0.42187 + - - -0.499111 + - 1.873286 + - -1.13593 + - - 0.996554 + - 2.644881 + - -0.597237 + - - -1.243444 + - 0.643145 + - 1.589569 + - - -0.32515 + - -0.847249 + - 1.567878 + - - -1.084927 + - -1.632544 + - -0.768217 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 4ff802d31d..9e52e0a6b9 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.630503264511802 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.724722 + - -0.785982 + - 0.004678 + - - -0.46157 + - 0.003422 + - -0.337522 + - - -0.588846 + - 1.459124 + - 0.107508 + - - 0.77196 + - -0.679396 + - 0.276004 + - - 2.079266 + - -0.120362 + - -0.054055 + - - -1.651756 + - -1.821089 + - -0.336164 + - - -2.608479 + - -0.341735 + - -0.45724 + - - -1.889499 + - -0.802526 + - 1.085801 + - - -0.333396 + - -0.011296 + - -1.427645 + - - -1.457955 + - 1.936389 + - -0.349232 + - - -0.708168 + - 1.520957 + - 1.193403 + - - 0.289078 + - 2.046191 + - -0.168379 + - - 0.775755 + - -1.731121 + - -0.024484 + - - 0.672483 + - -0.673681 + - 1.366707 + - - 2.168979 + - 0.828903 + - 0.286411 + - - 2.216399 + - -0.092702 + - -1.058204 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index 7ac55e643f..d74a466e13 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.185859225772107 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.999265 + - -1.461091 + - -0.099336 + - - -0.879538 + - -0.001346 + - 0.331258 + - - -2.165735 + - 0.767935 + - 0.019905 + - - 0.305926 + - 0.702018 + - -0.333329 + - - 1.96497 + - 0.082473 + - 0.121826 + - - -1.865982 + - -1.932881 + - 0.366733 + - - -1.122722 + - -1.536132 + - -1.18392 + - - -0.117252 + - -2.035826 + - 0.18429 + - - -0.712178 + - 0.025302 + - 1.4126 + - - -3.023409 + - 0.308808 + - 0.514833 + - - -2.100915 + - 1.805753 + - 0.353369 + - - -2.366686 + - 0.773088 + - -1.054932 + - - 0.32986 + - 1.751666 + - -0.035967 + - - 0.207609 + - 0.67981 + - -1.420275 + - - 1.920035 + - -1.069137 + - -0.56582 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index 4c18810ed6..1f67dcfffd 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.10765108528517 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.698901 + - 0.800777 + - 0.007768 + - - -0.447792 + - -0.006752 + - -0.336059 + - - -0.570514 + - -1.455659 + - 0.132632 + - - 0.784075 + - 0.66442 + - 0.253211 + - - 1.94796 + - -0.028354 + - -0.192778 + - - -1.630585 + - 1.826758 + - -0.360499 + - - -2.586994 + - 0.345335 + - -0.433354 + - - -1.852674 + - 0.841594 + - 1.089797 + - - -0.319302 + - -0.004499 + - -1.423966 + - - 0.328566 + - -2.021747 + - -0.107306 + - - -0.71935 + - -1.49759 + - 1.215816 + - - -1.423965 + - -1.946163 + - -0.339724 + - - 0.719134 + - 0.64622 + - 1.350191 + - - 0.817898 + - 1.71426 + - -0.064244 + - - 2.72276 + - 0.372313 + - 0.21259 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 2f8535a517..ba5611b185 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.190973020173399 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.463441 + - -1.524356 + - -0.193012 + - - -0.431322 + - -0.009029 + - 0.026847 + - - -0.489834 + - 0.233891 + - 1.474044 + - - -1.652245 + - 0.638113 + - -0.62168 + - - 0.846836 + - 0.587431 + - -0.603085 + - - 2.055794 + - 0.055263 + - 0.029012 + - - -1.391671 + - -1.937312 + - 0.201211 + - - 0.361234 + - -2.010886 + - 0.331107 + - - -0.392426 + - -1.77038 + - -1.255274 + - - 0.417472 + - 0.003469 + - 1.86995 + - - -0.635723 + - 1.223009 + - 1.650702 + - - -1.642872 + - 1.721955 + - -0.476234 + - - -2.566779 + - 0.244278 + - -0.177321 + - - -1.676847 + - 0.444318 + - -1.695481 + - - 0.821435 + - 0.42946 + - -1.690912 + - - 0.832305 + - 1.667499 + - -0.436097 + - - 2.290064 + - -0.85817 + - -0.339196 + - - 2.850555 + - 0.657409 + - -0.140188 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index d9c800052c..d8e0e6ddc3 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.079014812748127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.799173 + - 0.924694 + - 1.263621 + - - 0.671533 + - 0.083689 + - -0.005815 + - - -0.922659 + - -0.859463 + - -0.013062 + - - -2.17824 + - 0.445584 + - 0.012667 + - - 1.750156 + - -1.00171 + - -0.027374 + - - 0.787767 + - 0.963286 + - -1.249941 + - - 1.773512 + - 1.421085 + - 1.284239 + - - 0.035906 + - 1.702123 + - 1.310177 + - - 0.710007 + - 0.30238 + - 2.154044 + - - -3.139704 + - -0.066528 + - 0.009171 + - - -2.122657 + - 1.08141 + - -0.86989 + - - -2.114562 + - 1.054034 + - 0.91378 + - - 2.738837 + - -0.537057 + - -0.024724 + - - 1.675132 + - -1.648665 + - 0.847801 + - - 1.667107 + - -1.621501 + - -0.921282 + - - 0.02422 + - 1.741673 + - -1.26568 + - - 1.76195 + - 1.460209 + - -1.264151 + - - 0.690437 + - 0.368589 + - -2.158203 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index f6bf186f82..c4023cd0dc 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.264937535180795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.125684 + - -0.853413 + - -1.456384 + - - -0.240897 + - -0.395445 + - -0.00077 + - - -0.940038 + - 1.323012 + - -0.08069 + - - -1.211882 + - -1.302359 + - 0.754602 + - - 1.124422 + - -0.403249 + - 0.709215 + - - 2.239939 + - 0.398645 + - 0.049287 + - - 0.485974 + - -0.175048 + - -2.050233 + - - 0.333721 + - -1.844067 + - -1.491715 + - - -1.110183 + - -0.917789 + - -1.920754 + - - -1.067478 + - 1.500184 + - 1.245181 + - - -0.841325 + - -2.33165 + - 0.750485 + - - -2.199226 + - -1.288058 + - 0.294044 + - - -1.315837 + - -0.988444 + - 1.794675 + - - 1.434235 + - -1.451263 + - 0.795161 + - - 0.975894 + - -0.046954 + - 1.732487 + - - 1.943196 + - 1.438424 + - -0.090298 + - - 2.510173 + - -0.010153 + - -0.925352 + - - 3.136568 + - 0.381006 + - 0.670929 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index a46d868bda..79823f4217 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.78512386588793 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.255939 + - -0.804265 + - 0.335252 + - - 3.7e-05 + - -0.005026 + - -0.016093 + - - 0.001224 + - 0.195325 + - -1.475843 + - - 0.003819 + - 1.324442 + - 0.754731 + - - 1.250804 + - -0.811965 + - 0.336232 + - - -1.266316 + - -1.750863 + - -0.20557 + - - -2.157146 + - -0.247913 + - 0.064566 + - - -1.300096 + - -1.010276 + - 1.406032 + - - -0.811409 + - 0.734906 + - -1.756047 + - - 0.817434 + - 0.729808 + - -1.75542 + - - -0.878358 + - 1.917627 + - 0.502114 + - - 0.889814 + - 1.912202 + - 0.502798 + - - 0.002906 + - 1.163566 + - 1.835573 + - - 1.255803 + - -1.758597 + - -0.204607 + - - 2.155625 + - -0.261148 + - 0.066285 + - - 1.292837 + - -1.01827 + - 1.407041 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index 5619c564b1..f6ac85fc1b 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.44691372608119 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.838482 + - 0.724145 + - 1.255776 + - - 0.347292 + - 0.005384 + - 0.000112 + - - -1.506449 + - -0.076321 + - 0.000205 + - - 0.838544 + - 0.719871 + - -1.257965 + - - 0.813732 + - -1.45179 + - 0.0026 + - - 0.491744 + - 1.758486 + - 1.278559 + - - 0.481753 + - 0.226016 + - 2.156891 + - - 1.932261 + - 0.735774 + - 1.275412 + - - -1.722538 + - 1.249826 + - -0.002057 + - - 0.481859 + - 0.218682 + - -2.157398 + - - 0.491808 + - 1.754129 + - -1.284281 + - - 1.932324 + - 0.731433 + - -1.277587 + - - 0.457616 + - -1.979363 + - 0.888485 + - - 1.905441 + - -1.485149 + - 0.002685 + - - 0.457661 + - -1.982372 + - -0.881504 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index f5eb47d908..7385f7070a 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.87799151818254 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.001471 + - 0.037056 + - 0.000136 + - - 0.553644 + - 0.015572 + - -5.7e-05 + - - -0.192273 + - 1.109364 + - 0.001065 + - - -1.41358 + - 0.595973 + - 0.000359 + - - -1.40582 + - -0.7526 + - -0.001123 + - - -0.147325 + - -1.107159 + - -0.001371 + - - 2.358738 + - 0.551811 + - 0.890153 + - - 2.358943 + - 0.553837 + - -0.888625 + - - 2.340328 + - -0.994518 + - -0.000999 + - - -2.308468 + - 1.193432 + - 0.000915 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index 152c4aa05b..c5dd857749 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.23848643372241 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.371842 + - -1.168028 + - 0.360018 + - - 0.60972 + - 0.157368 + - 0.437466 + - - 1.329846 + - 1.263929 + - -0.337416 + - - -0.790597 + - -0.032399 + - -0.139927 + - - -1.821091 + - 0.196472 + - 0.720239 + - - -0.975394 + - -0.366865 + - -1.295106 + - - 0.875942 + - -1.948797 + - 0.939565 + - - 1.432254 + - -1.501483 + - -0.676072 + - - 2.384824 + - -1.046451 + - 0.747438 + - - 0.527648 + - 0.456969 + - 1.487124 + - - 0.804012 + - 2.216876 + - -0.255052 + - - 1.389056 + - 0.999518 + - -1.393306 + - - 2.342608 + - 1.398468 + - 0.046278 + - - -1.670018 + - 0.472284 + - 1.672878 + - - -2.76322 + - 0.08395 + - 0.384586 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index 0f5e32d309..4726368359 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.16177789178918 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.268948 + - 0.106256 + - -3.6e-05 + - - 0.778857 + - 0.218015 + - -5.0e-06 + - - -0.232962 + - -1.18773 + - -5.9e-05 + - - -1.671118 + - -0.240746 + - -6.1e-05 + - - -1.38537 + - 1.091357 + - 2.1e-05 + - - 0.014429 + - 1.350335 + - 4.5e-05 + - - 2.712275 + - 1.102136 + - 0.000301 + - - 2.63622 + - -0.424812 + - -0.88106 + - - 2.636217 + - -0.425408 + - 0.880628 + - - -2.636913 + - -0.718128 + - -9.8e-05 + - - -2.14204 + - 1.862648 + - 5.3e-05 + - - 0.443431 + - 2.342939 + - 9.7e-05 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index ca5d0e0e06..15e5f8d19d 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.089570017549628 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0878 + - 1.266278 + - -0.111627 + - - 0.403879 + - -1.9e-05 + - 0.389902 + - - 1.087746 + - -1.266369 + - -0.111569 + - - -1.397496 + - 1.0e-05 + - 0.016375 + - - 0.601191 + - 2.159803 + - 0.27723 + - - 1.058944 + - 1.312264 + - -1.202736 + - - 2.137079 + - 1.278428 + - 0.195855 + - - 0.411263 + - 5.0e-06 + - 1.483025 + - - 0.6011 + - -2.159855 + - 0.277329 + - - 1.058889 + - -1.312403 + - -1.202676 + - - 2.137025 + - -1.278549 + - 0.195913 + - - -1.273396 + - -2.4e-05 + - -1.322504 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index b1708277bc..814b6e5458 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.325257446218835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.182756 + - -0.793771 + - 0.10209 + - - 0.003072 + - 0.040064 + - -0.364217 + - - -0.06377 + - 1.370418 + - 0.161747 + - - 1.331948 + - -0.534195 + - 0.089288 + - - -1.195798 + - -0.855234 + - 1.19213 + - - -2.126868 + - -0.352413 + - -0.228192 + - - -1.13095 + - -1.806483 + - -0.303375 + - - -0.005598 + - 0.087041 + - -1.462162 + - - -0.91312 + - 1.754257 + - -0.081029 + - - 1.475414 + - -1.5372 + - -0.315702 + - - 1.365058 + - -0.589945 + - 1.179193 + - - 2.153944 + - 0.098137 + - -0.246797 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index dfe028331c..1fe2c02d76 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 89.06977206938481 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.250457 + - -4.0e-06 + - -4.0e-05 + - - -0.113601 + - 3.4e-05 + - -9.1e-05 + - - -1.334207 + - 6.8e-05 + - -0.000137 + - - 1.80487 + - 0.928645 + - -1.7e-05 + - - 1.804818 + - -0.928686 + - -1.8e-05 + - - -2.396122 + - 8.3e-05 + - -0.000177 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index 8b949ef9f1..2fd44dc187 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.370735777731888 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.808395 + - -1.522588 + - 0.224012 + - - -0.797743 + - -0.006145 + - 0.010779 + - - -0.869445 + - 0.711269 + - 1.361584 + - - -2.007744 + - 0.394367 + - -0.845881 + - - 0.461373 + - 0.424515 + - -0.764967 + - - 2.084303 + - 0.086577 + - 0.009202 + - - -1.739743 + - -1.834389 + - 0.700514 + - - 0.01503 + - -1.836822 + - 0.866352 + - - -0.724536 + - -2.055311 + - -0.726796 + - - -0.894098 + - 1.795509 + - 1.22776 + - - -1.77241 + - 0.419702 + - 1.901631 + - - -0.006375 + - 0.466652 + - 1.980885 + - - -2.022948 + - 1.471481 + - -1.027414 + - - -2.93934 + - 0.126684 + - -0.343404 + - - -1.991918 + - -0.111167 + - -1.814196 + - - 0.454039 + - 1.507878 + - -0.898253 + - - 0.461215 + - -0.020052 + - -1.760542 + - - 2.118702 + - -1.233611 + - -0.229342 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index 1f67a60b6a..846a661d76 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.46771675825512 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.891194 + - -0.555885 + - 0.000384 + - - 0.692979 + - 0.346939 + - 0.000385 + - - 0.750524 + - 1.553439 + - 0.000389 + - - -0.69293 + - -0.346891 + - 0.00038 + - - -0.750476 + - -1.553391 + - 0.000376 + - - -1.891145 + - 0.555933 + - 0.000382 + - - 1.863476 + - -1.211724 + - -0.872063 + - - 2.79961 + - 0.040998 + - 0.000388 + - - 1.863473 + - -1.211731 + - 0.872825 + - - -2.799562 + - -0.04095 + - 0.000379 + - - -1.863427 + - 1.211773 + - 0.872827 + - - -1.863425 + - 1.211778 + - -0.87206 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index d921ce349f..1e0f18f2e2 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.061624563049875 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.056476 + - -1.261412 + - 0.214685 + - - -1.375311 + - -0.57581 + - -0.17092 + - - -1.17153 + - 0.900852 + - 0.049745 + - - 0.102444 + - 1.282014 + - 0.08601 + - - 1.279585 + - -0.021322 + - -0.048975 + - - 0.15708 + - -2.147279 + - -0.378524 + - - -0.051219 + - -1.531244 + - 1.271045 + - - -2.203031 + - -0.979819 + - 0.415426 + - - -1.612415 + - -0.758326 + - -1.226514 + - - -1.99938 + - 1.59533 + - 0.095173 + - - 0.463028 + - 2.297211 + - 0.165687 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index 29bbbd65cf..2412fa8366 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.113195422901157 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.977473 + - -1.20446 + - 0.841082 + - - -0.703667 + - -0.320615 + - -0.377978 + - - -1.808061 + - 0.726091 + - -0.536349 + - - 0.703678 + - 0.320609 + - -0.377971 + - - 1.808075 + - -0.7261 + - -0.536304 + - - 0.977463 + - 1.204475 + - 0.841079 + - - -1.944309 + - -1.701637 + - 0.740512 + - - -0.220542 + - -1.979936 + - 0.964748 + - - -1.008573 + - -0.615205 + - 1.759971 + - - -0.739641 + - -0.965244 + - -1.264171 + - - -1.876324 + - 1.372132 + - 0.341558 + - - -2.781051 + - 0.247099 + - -0.663718 + - - -1.63075 + - 1.361709 + - -1.406835 + - - 0.739668 + - 0.965223 + - -1.264174 + - - 1.876322 + - -1.372128 + - 0.341614 + - - 2.781067 + - -0.24711 + - -0.663662 + - - 1.63078 + - -1.361731 + - -1.406784 + - - 1.008549 + - 0.615235 + - 1.759978 + - - 0.220528 + - 1.979951 + - 0.96472 + - - 1.944299 + - 1.701652 + - 0.740516 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index b8c19f698e..6d07f1d9c9 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.5740109950542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.001382 + - -1.347138 + - 0.000137 + - - -1.252226 + - -1.8e-05 + - 0.000241 + - - -0.001421 + - 1.347138 + - 0.000136 + - - 1.330704 + - 0.662603 + - -1.3e-05 + - - 1.330724 + - -0.662564 + - -1.2e-05 + - - -0.134572 + - -1.977226 + - -0.882194 + - - -0.134386 + - -1.977196 + - 0.882517 + - - -0.134444 + - 1.977193 + - 0.882515 + - - -0.13463 + - 1.977221 + - -0.882196 + - - 2.237928 + - 1.254874 + - -0.000111 + - - 2.237965 + - -1.254809 + - -0.00011 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 932fae8309..c41f3d3327 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.534436917241355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.427323 + - 1.184282 + - 0.181609 + - - 0.979506 + - 0.996116 + - -0.244925 + - - 0.614364 + - -0.786336 + - -0.397361 + - - 0.750465 + - -1.375938 + - 0.965976 + - - -1.200004 + - -0.635808 + - -0.73973 + - - -1.953579 + - -0.01388 + - 0.379917 + - - -2.671683 + - 1.097747 + - 0.274406 + - - 2.646573 + - 2.245243 + - 0.309486 + - - 3.118681 + - 0.781752 + - -0.560909 + - - 2.611202 + - 0.679221 + - 1.129657 + - - 0.776513 + - 1.439343 + - -1.223131 + - - 0.283708 + - 1.410844 + - 0.484607 + - - -1.499702 + - -1.674141 + - -0.897569 + - - -1.306359 + - -0.092473 + - -1.680564 + - - -1.869693 + - -0.520341 + - 1.334987 + - - -2.767583 + - 1.627995 + - -0.666559 + - - -3.198338 + - 1.511546 + - 1.124471 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index 5ae549b0db..b537fcafda 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.281357405665762 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.411904 + - -1.426601 + - -0.328514 + - - -1.157703 + - -0.046398 + - 0.278552 + - - -2.476582 + - 0.677965 + - 0.548648 + - - -0.252585 + - 0.820639 + - -0.60269 + - - 1.120862 + - 0.241356 + - -0.925131 + - - 2.218623 + - -0.021411 + - 0.516428 + - - -2.081167 + - -2.011462 + - 0.30526 + - - -0.491575 + - -2.000595 + - -0.449362 + - - -1.880391 + - -1.337595 + - -1.31292 + - - -0.65233 + - -0.183 + - 1.240106 + - - -3.11456 + - 0.098348 + - 1.218681 + - - -3.029784 + - 0.838445 + - -0.381041 + - - -2.305415 + - 1.653797 + - 1.007633 + - - -0.76597 + - 1.006938 + - -1.554559 + - - -0.118253 + - 1.793261 + - -0.122283 + - - 1.047068 + - -0.692131 + - -1.480928 + - - 1.678791 + - 0.938394 + - -1.551404 + - - 1.554404 + - -1.055211 + - 1.056647 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index 54b54884f3..c9f0780489 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.591459222443756 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.170997 + - 1.611814 + - 0.425608 + - - 0.444071 + - 0.281831 + - 0.588622 + - - 1.341661 + - -1.075564 + - -0.275011 + - - -1.058539 + - 0.357576 + - 0.250698 + - - -1.340693 + - 0.645326 + - -1.223108 + - - -1.806743 + - -0.890589 + - 0.714002 + - - 1.204026 + - 1.923582 + - -0.619264 + - - 0.659706 + - 2.394426 + - 0.992685 + - - 2.197132 + - 1.538507 + - 0.783394 + - - 0.525092 + - -0.027504 + - 1.634097 + - - 1.438297 + - -0.472406 + - -1.471102 + - - -1.43507 + - 1.207643 + - 0.833881 + - - -1.020123 + - -0.189713 + - -1.848837 + - - -2.411245 + - 0.784456 + - -1.382198 + - - -0.83658 + - 1.547772 + - -1.571682 + - - -2.879347 + - -0.78378 + - 0.54228 + - - -1.653689 + - -1.072081 + - 1.780297 + - - -1.461596 + - -1.771184 + - 0.169865 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index 8cebf9396d..dc76d94d17 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.414796677394335 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.949375 + - -0.500241 + - 0.45693 + - - 0.748484 + - 0.249086 + - -0.073575 + - - -0.620589 + - -0.238026 + - 0.392015 + - - -1.08383 + - -1.354266 + - -0.559536 + - - -1.633813 + - 0.900397 + - 0.449702 + - - 0.86733 + - 1.177746 + - -0.839086 + - - 2.842107 + - -0.227314 + - -0.101101 + - - 1.792565 + - -1.57987 + - 0.416818 + - - 2.090195 + - -0.238707 + - 1.509874 + - - -0.498166 + - -0.673834 + - 1.389083 + - - -0.37083 + - -2.179339 + - -0.602393 + - - -2.042282 + - -1.756409 + - -0.228031 + - - -1.20971 + - -0.959914 + - -1.569328 + - - -1.741415 + - 1.363609 + - -0.530724 + - - -1.319631 + - 1.676147 + - 1.149454 + - - -2.608234 + - 0.525996 + - 0.768134 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index 3fa0b0e324..c3e540f469 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.707097887227933 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.582279 + - -0.022911 + - 5.1e-05 + - - 1.263346 + - 0.738837 + - 0.0 + - - 0.0 + - -0.087241 + - 1.5e-05 + - - -1.263345 + - 0.738838 + - -1.2e-05 + - - -2.582278 + - -0.022911 + - -2.9e-05 + - - 0.0 + - -1.417495 + - 4.8e-05 + - - 2.676038 + - -0.658577 + - -0.88217 + - - 3.4228 + - 0.672735 + - 4.0e-05 + - - 2.676006 + - -0.658511 + - 0.882324 + - - 1.229711 + - 1.407194 + - 0.868868 + - - 1.229737 + - 1.407121 + - -0.868926 + - - -1.229708 + - 1.407153 + - -0.868912 + - - -1.229738 + - 1.407163 + - 0.868882 + - - -2.676003 + - -0.658553 + - -0.882271 + - - -2.676039 + - -0.658532 + - 0.882223 + - - -3.422799 + - 0.672736 + - -5.4e-05 + - - 0.917996 + - -1.988348 + - 6.9e-05 + - - -0.917996 + - -1.988348 + - 5.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 9e7b5e21e4..4773cc649d 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.369931325212303 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.12411 + - 0.02679 + - -6.0e-06 + - - 0.633494 + - 0.021636 + - -0.000133 + - - -0.025266 + - -1.10825 + - -0.000909 + - - -1.380914 + - -0.764969 + - -0.000807 + - - -1.483175 + - 0.57092 + - 3.9e-05 + - - -0.255697 + - 1.137585 + - 0.000518 + - - 2.508349 + - 0.544591 + - -0.880837 + - - 2.508202 + - 0.54347 + - 0.881547 + - - 2.502179 + - -0.993751 + - -0.000624 + - - -2.483423 + - 0.971051 + - 0.000208 + - - -0.007104 + - 2.184144 + - 0.001216 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index df4e5d7575..2c1a5f07f9 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.196081419669945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.466023 + - -0.193843 + - -3.0e-06 + - - 0.976448 + - -0.026379 + - 5.0e-06 + - - 0.076492 + - -1.055244 + - 1.2e-05 + - - -1.5517 + - -0.499952 + - 2.1e-05 + - - -1.041773 + - 1.140934 + - -7.0e-06 + - - 0.317698 + - 1.24119 + - -5.0e-06 + - - 2.745085 + - -1.247235 + - 8.1e-05 + - - 2.915086 + - 0.273508 + - 0.879785 + - - 2.91506 + - 0.273359 + - -0.879884 + - - 0.288266 + - -2.112303 + - 2.0e-05 + - - -1.767951 + - 1.936951 + - -1.6e-05 + - - 0.843536 + - 2.186124 + - -1.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index 4e189125cd..413d5529c7 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.682367988610594 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.486479 + - -1.237321 + - 0.298378 + - - -0.884373 + - -1.011052 + - -0.319115 + - - -1.433626 + - 0.348637 + - 0.120604 + - - -0.340584 + - 1.377794 + - 0.059052 + - - 0.941076 + - 1.040822 + - -0.074496 + - - 1.42536 + - -0.230653 + - -0.099157 + - - 0.415773 + - -1.225737 + - 1.392306 + - - 0.924628 + - -2.184347 + - -0.012708 + - - -0.787278 + - -1.038164 + - -1.407335 + - - -1.552753 + - -1.824503 + - -0.029503 + - - -2.264552 + - 0.644721 + - -0.525494 + - - -1.847931 + - 0.28189 + - 1.132989 + - - -0.592446 + - 2.42933 + - 0.084376 + - - 1.737722 + - 1.764677 + - -0.184851 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index c1412efb73..a3c4ad5b0b 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {6,S} 10 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.458560629487746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.224305 + - -0.185653 + - 0.0 + - - 1.05746 + - -0.004982 + - 0.0 + - - 0.054451 + - 1.147398 + - 0.0 + - - 0.044234 + - -0.966816 + - 0.0 + - - -0.955158 + - 0.030607 + - 0.0 + - - -2.257 + - -0.155555 + - 0.0 + - - 0.089171 + - 1.770882 + - -0.892291 + - - 0.089171 + - 1.770882 + - 0.892291 + - - -2.92363 + - 0.693853 + - 0.0 + - - -2.679224 + - -1.150168 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index ef36f57941..5adf37cc2b 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.308757681162845 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.433982 + - -0.166308 + - -7.6e-05 + - - 0.946424 + - -0.036462 + - -1.2e-05 + - - 0.045774 + - -1.062331 + - 0.000277 + - - -1.561651 + - -0.45289 + - 0.000238 + - - -0.91607 + - 1.150891 + - -0.000166 + - - 0.378644 + - 1.218499 + - -0.00026 + - - 2.73876 + - -1.212101 + - 0.000147 + - - 2.859387 + - 0.321675 + - 0.879057 + - - 2.859277 + - 0.321268 + - -0.879487 + - - 0.243819 + - -2.121032 + - 0.000506 + - - -1.566929 + - 2.013008 + - -0.00032 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index bb68f66642..ed6cca066e 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 83.86132311599732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.225806 + - -0.146262 + - 0.0 + - - 2.078986 + - -0.04283 + - 0.0 + - - 0.656848 + - 0.044874 + - 0.0 + - - -0.177299 + - -1.042337 + - 0.0 + - - -1.803261 + - -0.520136 + - 0.0 + - - -1.251121 + - 1.124197 + - 0.0 + - - 0.034629 + - 1.271639 + - 0.0 + - - 0.094889 + - -2.084025 + - 0.0 + - - -1.952013 + - 1.945764 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index 50f2154754..4b23f12485 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.936269533209174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.153956 + - 0.008258 + - -0.003198 + - - 0.671928 + - 0.108137 + - -0.001192 + - - -0.016921 + - 1.170118 + - 0.030368 + - - -1.429408 + - 0.76932 + - 0.017246 + - - -1.398421 + - -0.775377 + - -0.029072 + - - 0.014938 + - -1.089557 + - -0.037776 + - - 2.493308 + - -0.514816 + - -0.89907 + - - 2.587794 + - 1.003698 + - 0.027078 + - - 2.492122 + - -0.5678 + - 0.860026 + - - -1.930097 + - 1.151304 + - 0.908819 + - - -1.928695 + - 1.20409 + - -0.850626 + - - -1.844354 + - -1.194713 + - -0.930667 + - - -1.845244 + - -1.24795 + - 0.845346 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index bfe17fda54..57df01df3b 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.409135468411463 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.09887 + - 0.015171 + - 0.000126 + - - 0.619015 + - 0.106107 + - 0.000202 + - - -0.256856 + - 1.144787 + - -0.000852 + - - -1.528728 + - 0.516158 + - 1.0e-06 + - - -1.437769 + - -0.784911 + - 0.001441 + - - -0.064754 + - -1.053418 + - 0.001576 + - - 2.453681 + - -0.523273 + - -0.880816 + - - 2.453892 + - -0.521308 + - 0.882181 + - - 2.534895 + - 1.012377 + - -0.001037 + - - -0.031183 + - 2.196167 + - -0.002051 + - - -2.507593 + - 0.970815 + - -0.00039 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index d8aab098fd..733ea4a788 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.583185573078566 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.162305 + - -0.148653 + - 3.0e-05 + - - -0.235727 + - 0.395873 + - 4.0e-06 + - - -1.233632 + - -0.276172 + - -0.000702 + - - 1.698253 + - 0.224453 + - 0.877783 + - - 1.698773 + - 0.22568 + - -0.876882 + - - 1.155342 + - -1.236873 + - -0.000728 + - - -0.307858 + - 1.505041 + - 0.000707 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index 8e6d12eb9e..4a5e9a4e9b 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.540169692102862 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.832147 + - -0.093631 + - 6.0e-06 + - - 0.416663 + - 0.372202 + - 6.8e-05 + - - -0.53143 + - -0.468028 + - -0.000111 + - - -1.785057 + - 0.169347 + - 1.4e-05 + - - 2.360818 + - 0.284339 + - 0.879214 + - - 2.360895 + - 0.284811 + - -0.878951 + - - 1.876707 + - -1.181473 + - -0.00028 + - - 0.201611 + - 1.4417 + - 0.000281 + - - -2.400284 + - -0.572324 + - -0.000137 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index 4ed625632d..3c8b9fcf7b 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -94.59330679191217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.389865 + - -0.12215 + - 0.00049 + - - -0.090187 + - 0.128805 + - -0.002355 + - - -0.625945 + - 1.20534 + - -0.013111 + - - 1.919642 + - 0.825567 + - -0.008725 + - - 1.665326 + - -0.697676 + - 0.88522 + - - 1.665764 + - -0.71501 + - -0.872581 + - - -0.791519 + - -1.031476 + - 0.00892 + - - -1.731599 + - -0.79211 + - 0.006323 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 0a8d667f96..3fc0c16b52 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.25549804261289 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.285633 + - -0.610258 + - -0.015107 + - - 7.0e-06 + - 0.187006 + - -0.000318 + - - 2.4e-05 + - 1.395769 + - -0.000989 + - - -1.285641 + - -0.610205 + - 0.015355 + - - 2.141151 + - 0.060775 + - -0.025788 + - - 1.336263 + - -1.259846 + - 0.862469 + - - 1.315323 + - -1.261116 + - -0.892699 + - - -1.336289 + - -1.260768 + - -0.861498 + - - -2.141141 + - 0.060864 + - 0.025288 + - - -1.315351 + - -1.260085 + - 0.89367 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 9a491843c5..37d5ddb098 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.043318701059855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.351957 + - -0.35817 + - -4.6e-05 + - - -0.085608 + - 0.119805 + - -0.000742 + - - -0.362192 + - 1.320489 + - -0.002595 + - - -1.129207 + - -0.864845 + - 0.000842 + - - 2.021293 + - 0.498651 + - -0.001388 + - - 1.550798 + - -0.976459 + - -0.878669 + - - 1.550853 + - -0.97375 + - 0.880465 + - - -2.1576 + - -0.531444 + - 0.000372 + - - -0.915645 + - -1.925702 + - 0.00248 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index 2c89a75e57..ed7ac32c6d 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.788189975641735 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.316905 + - -0.991768 + - -0.000132 + - - 0.47419 + - 0.245056 + - 0.000497 + - - 0.832053 + - 1.369115 + - 0.00299 + - - -1.302455 + - -0.152281 + - -0.003217 + - - 1.082059 + - -1.590355 + - -0.880472 + - - 2.368121 + - -0.711746 + - 0.002157 + - - 1.079021 + - -1.593325 + - 0.877364 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index a7af7b6520..b838763f47 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.3950353831158921 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.16302 + - -0.098951 + - -5.0e-06 + - - -0.247555 + - 0.430269 + - -2.0e-05 + - - -1.261138 + - -0.170175 + - 2.8e-05 + - - 1.679677 + - 0.289895 + - -0.878344 + - - 1.175866 + - -1.192021 + - 0.000114 + - - 1.679745 + - 0.290093 + - 0.878205 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 0926677895..d16dac259b 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.35102639329757 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.598396 + - - 0.0 + - 0.0 + - -0.598396 + - - 0.0 + - 0.0 + - 1.661072 + - - 0.0 + - 0.0 + - -1.661072 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 5e45cecfbf..df13e41312 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.40862087552458 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 4.0e-06 + - 1.30015 + - - 2.1e-05 + - 1.0e-06 + - 0.0 + - - 1.4e-05 + - -2.0e-06 + - -1.30015 + - - 0.926271 + - -1.2e-05 + - 1.863194 + - - -0.926286 + - 6.0e-06 + - 1.863167 + - - -2.0e-06 + - -0.926282 + - -1.863179 + - - -2.8e-05 + - 0.926275 + - -1.863183 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index 7dfcd30e0a..cd5deaeed2 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.52906539001529 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.223655 + - 0.0 + - 0.196853 + - - 0.0 + - 0.0 + - -0.440476 + - - -1.223655 + - 0.0 + - 0.196853 + - - 1.28928 + - 0.0 + - 1.277845 + - - 2.150084 + - 0.0 + - -0.359505 + - - 0.0 + - 0.0 + - -1.526992 + - - -2.150084 + - 0.0 + - -0.359505 + - - -1.28928 + - 0.0 + - 1.277845 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index a43b79c5a1..276fc03260 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.270749560602184 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.143062 + - - -0.806223 + - 0.0 + - -0.495362 + - - 0.806223 + - 0.0 + - -0.495362 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index 9af411fa8f..63e07b2551 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.17765634524352 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.727262 + - 0.086599 + - 0.0 + - - 0.652532 + - -0.092704 + - 0.0 + - - -1.242726 + - -0.10562 + - 0.929685 + - - -1.242726 + - -0.10562 + - -0.929685 + - - 1.133621 + - 0.207779 + - -0.834334 + - - 1.133621 + - 0.207779 + - 0.834334 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index c1e3ea8633..af4553b7b0 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 178.9147734569558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.67299 + - - 0.0 + - 0.0 + - -0.598301 + - - 0.94182 + - 0.0 + - 1.210956 + - - -0.94182 + - 0.0 + - 1.210956 + - - -0.865374 + - 0.0 + - -1.135304 + - - 0.865374 + - 0.0 + - -1.135304 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 1b6316df26..981bf9573c 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.95705196655558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3e-05 + - -2.5e-05 + - -0.109796 + - - 0.172141 + - -0.927021 + - 0.262275 + - - 0.716745 + - 0.612488 + - 0.262373 + - - -0.888809 + - 0.314374 + - 0.26241 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 7dc1335339..07003da844 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 148.82197546109643 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1e-05 + - 4.4e-05 + - -3.8e-05 + - - 0.770466 + - -0.675952 + - -0.012053 + - - 0.325973 + - 0.88247 + - 0.407164 + - - -0.324629 + - 0.165216 + - -0.958212 + - - -0.771854 + - -0.371533 + - 0.562934 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index a3a7344f34..14430e8f65 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.50444458392906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.325551 + - -1.2e-05 + - 0.068212 + - - -0.933834 + - -1.1e-05 + - 0.004876 + - - -0.219525 + - -1.202806 + - 0.002549 + - - 1.167425 + - -1.19745 + - -0.003204 + - - 1.874271 + - -6.0e-06 + - -0.00595 + - - 1.16742 + - 1.197435 + - -0.003223 + - - -0.21953 + - 1.202787 + - 0.002532 + - - -2.774129 + - 0.836521 + - -0.269504 + - - -2.774125 + - -0.836562 + - -0.269468 + - - -0.75888 + - -2.142873 + - 0.009212 + - - 1.699877 + - -2.140304 + - -0.00646 + - - 2.955728 + - -4.0e-06 + - -0.01119 + - - 1.699869 + - 2.140291 + - -0.006493 + - - -0.758888 + - 2.142852 + - 0.009183 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 9d22bd710e..5d7010c00e 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.873181912429423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.758749 + - -0.326189 + - 0.000258 + - - 1.752605 + - 0.670582 + - 6.6e-05 + - - 0.450191 + - 0.273253 + - 6.5e-05 + - - 0.033966 + - -1.056798 + - 5.9e-05 + - - -1.328251 + - -1.348745 + - 4.3e-05 + - - -2.274445 + - -0.335793 + - 3.2e-05 + - - -1.848665 + - 0.991197 + - 3.6e-05 + - - -0.499194 + - 1.297768 + - 5.3e-05 + - - 3.707637 + - 0.204742 + - 0.000366 + - - 2.696338 + - -0.956763 + - 0.892147 + - - 2.696596 + - -0.95685 + - -0.891589 + - - 0.75088 + - -1.864054 + - 6.0e-05 + - - -1.643232 + - -2.384575 + - 3.8e-05 + - - -3.32995 + - -0.572039 + - 2.0e-05 + - - -2.5755 + - 1.7935 + - 2.8e-05 + - - -0.153768 + - 2.322894 + - 5.9e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index dd9b646877..b137944644 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.2670109726528 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.13854 + - - -0.806215 + - 0.0 + - -0.499906 + - - 0.806215 + - 0.0 + - -0.499906 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index 364a84564e..b2681e3496 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {8,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.487193071695756 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.207755 + - 0.243296 + - 0.0 + - - 1.325606 + - 1.323106 + - 0.0 + - - -0.040758 + - 1.101437 + - 0.0 + - - -0.53326 + - -0.206205 + - 0.0 + - - 0.35308 + - -1.282613 + - 0.0 + - - 1.723317 + - -1.059529 + - 0.0 + - - -1.986874 + - -0.464097 + - 0.0 + - - -2.842105 + - 0.389162 + - 0.0 + - - 3.275602 + - 0.420807 + - 0.0 + - - 1.711059 + - 2.334334 + - 0.0 + - - -0.746057 + - 1.921771 + - 0.0 + - - -0.037302 + - -2.293758 + - 0.0 + - - 2.411052 + - -1.89485 + - 0.0 + - - -2.261747 + - -1.539555 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index 2902f00875..a7c76a0f99 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.849302977852204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.106703 + - -1.386731 + - -0.000251 + - - -1.147198 + - -0.785748 + - -0.000169 + - - -1.253686 + - 0.600652 + - -0.000102 + - - -0.106281 + - 1.386081 + - -0.000116 + - - 1.147621 + - 0.785097 + - -0.000198 + - - 1.254109 + - -0.601303 + - -0.000266 + - - 0.1896 + - -2.46612 + - -0.000304 + - - -2.040527 + - -1.397235 + - -0.000158 + - - -2.229918 + - 1.068547 + - -3.8e-05 + - - -0.189178 + - 2.46547 + - -6.4e-05 + - - 2.040949 + - 1.396584 + - -0.00021 + - - 2.23034 + - -1.069198 + - -0.00033 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index 1c85f9855a..c39d05c1b5 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.422137986804984 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.278611 + - -0.082879 + - 0.000287 + - - 0.508954 + - -0.000145 + - 0.000156 + - - -0.192075 + - 1.20545 + - 0.00011 + - - -1.580584 + - 1.202332 + - 5.0e-06 + - - -2.284767 + - 0.004382 + - -5.7e-05 + - - -1.58495 + - -1.19679 + - -1.2e-05 + - - -0.197356 + - -1.204016 + - 9.4e-05 + - - 2.501312 + - 1.24011 + - 0.00032 + - - 0.343428 + - 2.145984 + - 0.000156 + - - -2.112508 + - 2.145185 + - -2.8e-05 + - - -3.366472 + - 0.006646 + - -0.000139 + - - -2.120521 + - -2.137467 + - -6.0e-05 + - - 0.339209 + - -2.144357 + - 0.00013 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 883cd885db..7bad9fbf07 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -16,6 +16,90 @@ adjacency_list: | 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.28254446809936 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.830844 + - -0.00054 + - 0.001005 + - - 1.128137 + - 1.206469 + - 0.000812 + - - -0.250983 + - 1.213049 + - 0.000684 + - - -0.991195 + - -0.00035 + - 0.000744 + - - -0.251146 + - -1.213849 + - 0.00094 + - - 1.127974 + - -1.207455 + - 0.001067 + - - -2.390951 + - -0.000256 + - 0.000614 + - - 2.912703 + - -0.000613 + - 0.001105 + - - 1.6698 + - 2.143942 + - 0.000763 + - - -0.790639 + - 2.152049 + - 0.000535 + - - -0.790929 + - -2.152776 + - 0.00099 + - - 1.669511 + - -2.145001 + - 0.001216 + - - -2.948487 + - -0.92637 + - 0.000661 + - - -2.948362 + - 0.925934 + - 0.000465 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 42c7fad453..f217b3a588 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.717345677225474 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.872533 + - -1.2e-05 + - 0.0 + - - 1.135549 + - 1.195061 + - 0.0 + - - -0.242131 + - 1.207905 + - 1.0e-06 + - - -1.03561 + - -1.0e-06 + - 2.0e-06 + - - -0.24214 + - -1.207913 + - 1.0e-06 + - - 1.13554 + - -1.19508 + - 0.0 + - - -2.419124 + - 4.0e-06 + - 2.0e-06 + - - 2.955411 + - -1.6e-05 + - -1.0e-06 + - - 1.664744 + - 2.145972 + - 0.0 + - - -0.765367 + - 2.160242 + - 1.0e-06 + - - -0.765383 + - -2.160246 + - 1.0e-06 + - - 1.664727 + - -2.145995 + - 0.0 + - - -2.980547 + - 0.926927 + - 3.0e-06 + - - -2.980555 + - -0.926915 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index 29d72f7ed9..54bdf19dc3 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.77939536939391 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.315531 + - -0.742483 + - 0.0 + - - 0.31446 + - -2.0e-06 + - -1.133931 + - - -0.315528 + - 0.742484 + - 0.0 + - - 0.31446 + - -2.0e-06 + - 1.133931 + - - -1.148136 + - -1.424438 + - 0.0 + - - 1.399478 + - -6.0e-06 + - -1.232215 + - - -0.219345 + - 1.0e-06 + - -2.078173 + - - -1.148127 + - 1.424445 + - 0.0 + - - 1.399478 + - -6.0e-06 + - 1.232215 + - - -0.219345 + - 1.0e-06 + - 2.078173 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index 63fbfb9030..8dfb841295 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.6751811404921364 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.713156 + - - 0.0 + - 0.0 + - -1.452087 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index 6e56c94456..10eb2aa0e5 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.042644133618033 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.368657 + - - 0.0 + - 0.0 + - -1.405916 + isotopes: + - 79 + - 19 + symbols: + - Br + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index 3d80a3d059..2ee89e19db 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.872664275519707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.329037 + - - 0.0 + - 0.0 + - -1.400961 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index 678e438c92..2d174cea4e 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -99.5801643426247 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.935039 + - -0.3733 + - 0.0 + - - 1.507474 + - 0.161975 + - -1.08803 + - - 1.507474 + - 0.161975 + - 1.08803 + - - -0.981742 + - 0.021523 + - 0.0 + - - 1.059809 + - -1.453518 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index 0c56359475..db382431b2 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 Cl u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.948689265162792 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.418264 + - 5.9e-05 + - 0.000524 + - - -1.006141 + - -0.066483 + - -1.67304 + - - -1.00211 + - 1.483569 + - 0.78098 + - - -1.002302 + - -1.41672 + - 0.896331 + - - 1.549016 + - -0.000214 + - -0.002611 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index 1688e0d3d6..ab6bf82a5b 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -151.87999311949258 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.812658 + - -0.00017 + - 5.7e-05 + - - -1.270941 + - -0.507023 + - -1.140048 + - - -1.270512 + - -0.734503 + - 1.008959 + - - -1.271587 + - 1.240346 + - 0.13146 + - - 1.136149 + - 0.000725 + - -0.000232 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index f38c9eb994..462fe97e59 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.625851645086314 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.97431 + - 0.206703 + - 0.858825 + - - -1.516079 + - -0.146472 + - -0.553179 + - - -0.147614 + - -0.824461 + - -0.580525 + - - 0.972107 + - 0.116227 + - -0.156743 + - - 1.969209 + - -0.453208 + - 0.575859 + - - 0.991211 + - 1.292138 + - -0.467125 + - - -1.27916 + - 0.902548 + - 1.331794 + - - -2.957869 + - 0.678936 + - 0.846288 + - - -2.041674 + - -0.685242 + - 1.487621 + - - -1.462 + - 0.758121 + - -1.160698 + - - -2.244584 + - -0.810049 + - -1.025815 + - - -0.151854 + - -1.722984 + - 0.043418 + - - 0.08924 + - -1.146649 + - -1.599212 + - - 1.956879 + - -1.423107 + - 0.832401 + - - 2.758424 + - 0.11382 + - 0.836997 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index 16dc14abd7..a6c2819e2a 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.9959645556454 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.159706 + - - 0.0 + - 0.0 + - -1.159706 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 5d98555b15..6440d4e64e 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.67228267170229 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.552718 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - -1.552718 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index f5359b9988..95176c4de5 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 C u0 p1 c-1 {2,T} 2 O u0 p1 c+1 {1,T} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.0413810505841 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.64275 + - - 0.0 + - 0.0 + - -0.48214 + isotopes: + - 12 + - 16 + symbols: + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 12e7103a2c..4e89f3b5c9 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -136.7543347700262 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.087712 + - 0.0 + - 0.677141 + - - 0.0 + - 0.0 + - -0.103006 + - - 0.0 + - 0.0 + - -1.305482 + - - -1.087712 + - 0.0 + - 0.677141 + - - 1.853515 + - 0.0 + - 0.086208 + - - -1.853515 + - 0.0 + - 0.086208 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index 3a30c4e543..6e43bd7704 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.872658105708872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.680042 + - - 0.0 + - 0.0 + - -0.524587 + - - 0.0 + - 0.0 + - 1.037586 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 6150d1e0ca..5142ba0479 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.699752920043547 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.570564 + - - 0.0 + - 0.0 + - -1.07038 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 285dc04971..5f22c6d983 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.234461139550532 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.508489 + - - 0.0 + - 0.0 + - -1.071259 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index ecad4ae2e2..6d8c9a2f95 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.079239129011416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.421241 + - 0.0 + - 0.180563 + - - 0.0 + - 0.0 + - -0.766104 + - - -1.421241 + - 0.0 + - 0.180563 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index 385571b2ac..cc96f295e2 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.15557838609573 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.81132 + - - 0.0 + - 0.0 + - 0.61273 + - - 0.0 + - 0.0 + - -1.023254 + - - 0.0 + - 0.0 + - 2.87311 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index f4b47266dc..e4a00417d5 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.084221593065845 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.270405 + - -0.003845 + - 7.4e-05 + - - 1.575278 + - 1.19975 + - 3.6e-05 + - - 0.185786 + - 1.210426 + - -3.9e-05 + - - -0.497766 + - 0.002158 + - -7.6e-05 + - - 0.180539 + - -1.209063 + - -4.0e-05 + - - 1.570064 + - -1.204414 + - 3.5e-05 + - - -2.243765 + - 0.005945 + - -0.00017 + - - 3.35222 + - -0.006191 + - 0.000132 + - - 2.11324 + - 2.138809 + - 6.6e-05 + - - -0.363867 + - 2.14096 + - -6.8e-05 + - - -0.373146 + - -2.137205 + - -7.0e-05 + - - 2.103948 + - -2.145797 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index b0fc1851c0..e75cfc5001 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.97616348214016 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.225661 + - -0.051226 + - 0.0 + - - -0.965793 + - 0.51048 + - 0.0 + - - -1.748328 + - -0.391627 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index f821e1515c..0cdb894978 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.560342062873925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.601582 + - -0.356569 + - -8.0e-06 + - - 0.480311 + - 0.658133 + - -3.3e-05 + - - -1.140575 + - -0.148661 + - 0.000286 + - - 2.563105 + - 0.163691 + - -0.000203 + - - 1.554189 + - -0.991881 + - 0.884319 + - - 1.55398 + - -0.992157 + - -0.884125 + - - 0.499943 + - 1.289126 + - 0.885338 + - - 0.499732 + - 1.288849 + - -0.885607 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index 2c0bd662eb..12b389cf6d 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.99556263764494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000373 + - -6.0e-05 + - 0.457004 + - - 1.672329 + - -0.257161 + - -0.083086 + - - -1.058543 + - -1.319581 + - -0.082269 + - - -0.613168 + - 1.576611 + - -0.082407 + - - 0.000696 + - -6.3e-05 + - 1.53852 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index ebdbd37d47..7c9024646a 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.018603814127525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.035695 + - -0.054139 + - 0.0 + - - -0.705608 + - 0.442527 + - 0.0 + - - -1.655926 + - -0.213897 + - 0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index 1f2c26ed4a..41408dba3b 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.79596035931122 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.129378 + - -6.1e-05 + - 1.5e-05 + - - 0.664979 + - 0.000141 + - -5.7e-05 + - - -1.471199 + - -0.516528 + - -0.891856 + - - -1.471126 + - -0.514287 + - 0.893208 + - - -1.471332 + - 1.03051 + - -0.001265 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index a2b08606d5..fae435c787 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.95377599142137 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.111186 + - 0.00037 + - 0.0 + - - 0.586637 + - -0.000135 + - 0.0 + - - -1.614553 + - 0.00049 + - 0.951865 + - - -1.614553 + - 0.00049 + - -0.951865 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 5cc6c97051..ae641e6119 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 79.02369717485924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.17591 + - 0.177353 + - 0.0 + - - -0.510915 + - -0.010406 + - 0.0 + - - 1.530928 + - -0.873431 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index fec1cc5581..fe85072308 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.742309087755917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.70711 + - -0.392871 + - -0.065397 + - - 0.542506 + - 0.821579 + - 0.413332 + - - -0.542508 + - 0.821574 + - -0.413339 + - - -1.70711 + - -0.392875 + - 0.065402 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index b6c0b609a1..aed7fb9421 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -165.93376086132412 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.350772 + - -2.3e-05 + - -3.3e-05 + - - 0.811673 + - 1.171798 + - 0.428355 + - - 0.811219 + - -0.214816 + - -1.229242 + - - 0.811644 + - -0.957084 + - 0.800438 + - - -1.419047 + - 8.8e-05 + - 0.000337 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index 9a13c4f057..ee31aadc99 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.322447153959168 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.261958 + - - 0.0 + - 0.0 + - -0.040335 + - - 0.0 + - 0.0 + - 1.135028 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 435d0d94af..2e07cee34e 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.3545357513790786 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.109404 + - 0.107154 + - 0.0 + - - -0.182724 + - 0.00525 + - 0.0 + - - -1.335849 + - -0.017917 + - 0.0 + - - 1.525431 + - -0.767977 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index 6e93052ec6..9576b74db4 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.90107279235162 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.11399 + - - 0.0 + - 0.0 + - -0.151598 + - - 0.0 + - 0.0 + - -1.302219 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index 20f8691e8e..63f72a9e7e 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u0 p1 c-1 {1,T} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.466196186705 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.626045 + - - 0.0 + - 0.0 + - -0.53618 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 92d20a07e3..384529de5e 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.3697907331699 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.975526 + - - 0.0 + - 0.0 + - -0.655317 + - - 0.0 + - 0.0 + - -1.808363 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index 55574a79cd..ffa1acb5f7 100644 --- a/input/reference_sets/main/Cyanogen.yml +++ b/input/reference_sets/main/Cyanogen.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,T} {4,S} 4 C u0 p0 c0 {2,T} {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 79.87817050789317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.840277 + - - 0.0 + - 0.0 + - 0.688009 + - - 0.0 + - 0.0 + - -0.688009 + - - 0.0 + - 0.0 + - -1.840277 + isotopes: + - 14 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index a8c40ed367..dc98eb6a3d 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.985892284220043 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.081338 + - 3.7e-05 + - -0.124815 + - - 3.7e-05 + - -1.081338 + - 0.124815 + - - -1.081338 + - -3.7e-05 + - -0.124815 + - - -3.7e-05 + - 1.081338 + - 0.124815 + - - 1.415465 + - 4.9e-05 + - -1.163464 + - - 1.958692 + - 6.6e-05 + - 0.521789 + - - 6.6e-05 + - -1.958692 + - -0.521789 + - - 4.9e-05 + - -1.415465 + - 1.163464 + - - -1.958692 + - -6.6e-05 + - 0.521789 + - - -1.415465 + - -4.9e-05 + - -1.163464 + - - -4.9e-05 + - 1.415465 + - 1.163464 + - - -6.6e-05 + - 1.958692 + - -0.521789 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 20037c065d..1dbf7610d7 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.55323718894847 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.697852 + - -0.784752 + - -3.0e-06 + - - -0.697934 + - 0.784691 + - 4.0e-06 + - - 0.81293 + - 0.667575 + - 3.0e-06 + - - 0.813 + - -0.667478 + - -2.0e-06 + - - -1.140198 + - -1.242493 + - -0.887401 + - - -1.140199 + - -1.242501 + - 0.887391 + - - -1.14033 + - 1.242393 + - -0.88739 + - - -1.140329 + - 1.242385 + - 0.887403 + - - 1.598836 + - 1.411896 + - 5.0e-06 + - - 1.598984 + - -1.411717 + - -4.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index efea3623c0..0f8217fb2b 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.790380221746016 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.883146 + - 0.106936 + - 0.10974 + - - -0.532396 + - 0.001343 + - -0.395692 + - - 0.471333 + - -1.085358 + - 0.094117 + - - 1.582773 + - -0.009553 + - 0.036721 + - - 0.476961 + - 1.074336 + - 0.065254 + - - -2.474235 + - -0.633713 + - -0.249326 + - - -1.895476 + - 0.044055 + - 1.121806 + - - -0.583455 + - -0.014014 + - -1.48714 + - - 0.589235 + - -1.987711 + - -0.50698 + - - 0.248181 + - -1.373222 + - 1.124359 + - - 2.318067 + - -0.00028 + - 0.83979 + - - 2.110041 + - -0.023357 + - -0.917721 + - - 0.256359 + - 1.388492 + - 1.088216 + - - 0.595315 + - 1.962688 + - -0.554265 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 7e835e5459..be9b742c9e 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.122408339002057 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.139535 + - -1.453287 + - 0.229481 + - - -1.328326 + - -0.605728 + - -0.228917 + - - -1.188752 + - 0.84761 + - 0.229312 + - - 0.139534 + - 1.453287 + - -0.229481 + - - 1.328325 + - 0.605728 + - 0.228917 + - - 1.188751 + - -0.84761 + - -0.229312 + - - -0.145432 + - -1.516775 + - 1.323726 + - - -0.237796 + - -2.476276 + - -0.142577 + - - -1.386543 + - -0.632361 + - -1.323124 + - - -2.2633 + - -1.03211 + - 0.143431 + - - -2.025647 + - 1.444033 + - -0.142835 + - - -1.24054 + - 0.884887 + - 1.323541 + - - 0.237795 + - 2.476276 + - 0.142577 + - - 0.145431 + - 1.516775 + - -1.323726 + - - 2.263299 + - 1.03211 + - -0.143431 + - - 1.386542 + - 0.632361 + - 1.323124 + - - 2.025646 + - -1.444033 + - 0.142835 + - - 1.240539 + - -0.884887 + - -1.32354 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index 41094fe0fe..4354e43af6 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.18192144886067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.284042 + - -3.3e-05 + - 0.357221 + - - -1.154417 + - -1.9e-05 + - -0.075521 + - - -0.392193 + - 1.278874 + - -0.360223 + - - 1.002993 + - 1.260482 + - 0.284642 + - - 1.779848 + - 1.7e-05 + - -0.093829 + - - 1.003023 + - -1.260468 + - 0.284639 + - - -0.392161 + - -1.278892 + - -0.360228 + - - -0.280289 + - 1.359299 + - -1.448133 + - - -0.990029 + - 2.124078 + - -0.021352 + - - 0.892704 + - 1.303538 + - 1.372821 + - - 1.554058 + - 2.156161 + - -0.009206 + - - 1.970587 + - 2.0e-05 + - -1.172875 + - - 2.755803 + - 2.8e-05 + - 0.396816 + - - 0.892733 + - -1.303528 + - 1.372818 + - - 1.55411 + - -2.156133 + - -0.009209 + - - -0.280254 + - -1.35931 + - -1.448138 + - - -0.989978 + - -2.124113 + - -0.02136 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index 373c71bf09..d6e0bd1267 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.386630871869706 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.006036 + - -1.212396 + - -3.0e-06 + - - -1.175081 + - -0.28634 + - 1.0e-06 + - - -0.737599 + - 0.98415 + - 0.0 + - - 0.727482 + - 0.991538 + - 0.0 + - - 1.177755 + - -0.274475 + - 1.0e-06 + - - 0.009367 + - -1.872526 + - -0.875782 + - - 0.009367 + - -1.872533 + - 0.87577 + - - -2.202557 + - -0.617532 + - 1.0e-06 + - - -1.35465 + - 1.871477 + - 1.0e-06 + - - 1.335552 + - 1.885044 + - 0.0 + - - 2.208517 + - -0.595294 + - 2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index b368d0c95e..2be270892b 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {1,S} 17 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.1518146964149266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.63147 + - 0.000172 + - 0.746 + - - -0.877122 + - 0.000474 + - -0.512466 + - - 0.082963 + - 1.193402 + - -0.528588 + - - 1.249527 + - 0.775365 + - 0.389189 + - - 1.248646 + - -0.776459 + - 0.3891 + - - 0.082294 + - -1.192972 + - -0.529549 + - - -2.228813 + - 0.816587 + - 0.806458 + - - -2.229383 + - -0.815881 + - 0.805731 + - - -1.526584 + - 0.00102 + - -1.39834 + - - 0.434501 + - 1.348374 + - -1.551743 + - - -0.398967 + - 2.119484 + - -0.208455 + - - 1.088862 + - 1.149983 + - 1.398987 + - - 2.197125 + - 1.186569 + - 0.039602 + - - 2.196053 + - -1.188768 + - 0.040303 + - - 1.086607 + - -1.150948 + - 1.398726 + - - 0.434144 + - -1.346984 + - -1.552748 + - - -0.400217 + - -2.119162 + - -0.2106 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index c60a1e9e6c..31a7bc4e9b 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.425540793656843 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.887756 + - -0.955003 + - 0.048494 + - - -0.657445 + - -1.110818 + - 0.094437 + - - -1.225372 + - 0.281438 + - -0.235296 + - - -0.141303 + - 1.245016 + - 0.25529 + - - 1.156472 + - 0.551062 + - -0.173797 + - - 1.334139 + - -1.558861 + - -0.742127 + - - 1.3318 + - -1.290658 + - 0.986825 + - - -0.973984 + - -1.412021 + - 1.095028 + - - -1.018442 + - -1.875707 + - -0.593744 + - - -2.200771 + - 0.458625 + - 0.21997 + - - -1.34612 + - 0.392504 + - -1.316946 + - - -0.242737 + - 2.252737 + - -0.150541 + - - -0.181822 + - 1.324048 + - 1.346357 + - - 2.032221 + - 0.906632 + - 0.370403 + - - 1.335719 + - 0.746942 + - -1.234314 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index eea6ca29fe..b02e144029 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.370376693525872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.139898 + - -0.000831 + - -0.020488 + - - -0.353703 + - -0.00031 + - -0.380105 + - - 0.434745 + - 1.199176 + - 0.150676 + - - 1.906912 + - 0.778678 + - -0.015207 + - - 1.907252 + - -0.778556 + - -0.015789 + - - 0.435277 + - -1.199817 + - 0.149834 + - - -2.024176 + - -0.001267 + - 1.31914 + - - -0.319552 + - 8.0e-05 + - -1.473855 + - - 0.185055 + - 2.126255 + - -0.36396 + - - 0.192895 + - 1.338353 + - 1.207797 + - - 2.304824 + - 1.156088 + - -0.958289 + - - 2.533073 + - 1.189079 + - 0.776896 + - - 2.305285 + - -1.155085 + - -0.959173 + - - 2.533627 + - -1.189279 + - 0.775977 + - - 0.185984 + - -2.126651 + - -0.365437 + - - 0.193509 + - -1.339829 + - 1.206864 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index 37b97bab36..dc8beb851f 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.880077207628034 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.1e-05 + - -1.222522 + - -0.136163 + - - -1.231511 + - -0.316365 + - 0.100639 + - - -0.664398 + - 1.073217 + - -0.040593 + - - 0.664466 + - 1.073174 + - -0.040594 + - - 1.23149 + - -0.316445 + - 0.100627 + - - -5.7e-05 + - -1.565525 + - -1.172206 + - - -6.7e-05 + - -2.107832 + - 0.499112 + - - -1.653566 + - -0.455844 + - 1.102856 + - - -2.040256 + - -0.519739 + - -0.60512 + - - -1.285166 + - 1.958394 + - -0.093031 + - - 1.28529 + - 1.958311 + - -0.093036 + - - 2.040216 + - -0.51987 + - -0.60514 + - - 1.653546 + - -0.455953 + - 1.10284 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index 703c108781..10f96678d6 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.00622522367607 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.830419 + - 0.167973 + - 0.0 + - - -0.769388 + - 0.342158 + - 0.0 + - - -0.270711 + - -0.828053 + - 0.0 + - - 1.369024 + - 0.39164 + - 0.916942 + - - 1.369024 + - 0.39164 + - -0.916942 + - - -1.488674 + - 1.13586 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 17afe07f1a..d5a3ae8517 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 122.67863425517962 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.417945 + - 0.012361 + - 0.653914 + - - -0.417945 + - 0.012361 + - -0.653914 + - - 0.873287 + - -0.138843 + - 0.0 + - - -0.979998 + - 0.069711 + - 1.569522 + - - -0.979998 + - 0.069711 + - -1.569522 + - - 1.733287 + - 0.529271 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 2309742ad7..c0c7dc8763 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.211162679805042 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.829335 + - -0.256193 + - 0.0 + - - -0.192738 + - 0.846325 + - 0.0 + - - -0.636518 + - -0.590064 + - 0.0 + - - 1.390437 + - -0.429531 + - 0.908313 + - - 1.390437 + - -0.429531 + - -0.908313 + - - -0.323168 + - 1.418924 + - 0.908311 + - - -0.323168 + - 1.418924 + - -0.908311 + - - -1.067212 + - -0.989296 + - 0.90831 + - - -1.067212 + - -0.989296 + - -0.90831 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 51e82456c3..458a218cbd 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.21574880625541 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.242802 + - 0.223666 + - 0.0 + - - -1.15026 + - -0.140174 + - 0.0 + - - 0.213812 + - -0.580598 + - 0.0 + - - 1.253845 + - 0.231294 + - 0.746273 + - - 1.253845 + - 0.231294 + - -0.746273 + - - 0.331182 + - -1.656044 + - 0.0 + - - 2.018792 + - -0.327234 + - 1.266721 + - - 0.908344 + - 1.118742 + - 1.256406 + - - 0.908344 + - 1.118742 + - -1.256406 + - - 2.018792 + - -0.327234 + - -1.266721 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index c4ca29c858..6912c06120 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.37955672051467 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.86041 + - -1.0e-06 + - 0.0 + - - -0.500164 + - -1.0e-06 + - -0.643388 + - - -0.500164 + - -1.0e-06 + - 0.643388 + - - 1.45621 + - 0.911465 + - 0.0 + - - 1.45621 + - -0.911467 + - 0.0 + - - -1.042024 + - -1.0e-06 + - -1.571772 + - - -1.042024 + - -1.0e-06 + - 1.571772 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index c40531878c..e1082293fd 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 127.75980645252406 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.660041 + - 0.0 + - 0.321227 + - - 0.0 + - 0.0 + - -0.928729 + - - -0.660041 + - 0.0 + - 0.321227 + - - 1.594774 + - 0.0 + - 0.85878 + - - -1.594774 + - 0.0 + - 0.85878 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 9048a9c787..5fe66e10a8 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u1 p1 c0 {1,D} 3 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.089779109756186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659353 + - -0.050779 + - 0.0 + - - -0.490119 + - 0.150078 + - 0.0 + - - -1.139634 + - -0.687343 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index e41a1b9f2e..f4a9124f50 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 250.19791725333275 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.648793 + - - 0.0 + - 0.0 + - -0.437186 + - - 0.0 + - 0.0 + - -1.475191 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index 025a17dc35..2d5c0a5b8b 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 Br u0 p3 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.864371512583345 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.157829 + - - 0.0 + - 0.0 + - -1.157829 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index 9bf7297cca..6ca36bfaaf 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.4228992326588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.779182 + - - -1.611102 + - 0.0 + - -0.29604 + - - 1.611102 + - 0.0 + - -0.29604 + - - 0.0 + - 0.0 + - 1.947993 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index d29b3947be..66cc87770c 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.0785419856630345 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.00675 + - - 0.0 + - 0.0 + - -1.00675 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 2cce988576..c42b3fcb69 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.06458071036882 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.235544 + - 0.000156 + - 5.0e-06 + - - 0.599789 + - 6.3e-05 + - 5.0e-06 + - - -0.599822 + - -5.0e-06 + - 6.0e-06 + - - -2.235577 + - -9.8e-05 + - 6.0e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index c09a0b5c74..e7ff07a5a2 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.684947782173086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7683 + - - -1.484086 + - 0.0 + - -0.2152 + - - 1.484086 + - 0.0 + - -0.2152 + - - 0.0 + - -0.897516 + - 1.374777 + - - 0.0 + - 0.897516 + - 1.374777 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 0a6acb4193..a9f85308b2 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,S} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.095290805229457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.101764 + - -0.681671 + - 0.0 + - - -0.016183 + - 0.167933 + - -1.472265 + - - -0.016183 + - 0.167933 + - 1.472265 + - - -0.199575 + - -1.717289 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 2458fd894d..421ad7898a 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.17931201207044 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.844163 + - - -1.409024 + - 0.0 + - -0.149648 + - - 1.409024 + - 0.0 + - -0.149648 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index c083f9e257..0a7f59a9b0 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.0834123563226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.698321 + - 0.107879 + - -0.047337 + - - 1.363468 + - 0.785873 + - 0.218855 + - - 1.0e-06 + - -0.249048 + - -0.421078 + - - 0.0 + - -1.505783 + - 0.384436 + - - -1.363466 + - 0.785873 + - 0.218855 + - - -2.69832 + - 0.10788 + - -0.047337 + - - 2.878207 + - -0.006923 + - -1.117666 + - - 2.718942 + - -0.880452 + - 0.411518 + - - 3.513374 + - 0.699 + - 0.372539 + - - 1.185449 + - 0.915021 + - 1.288439 + - - 1.287701 + - 1.755759 + - -0.278453 + - - -1.287699 + - 1.75576 + - -0.278453 + - - -1.185448 + - 0.915021 + - 1.288439 + - - -2.718942 + - -0.880451 + - 0.411517 + - - -3.513373 + - 0.699002 + - 0.372538 + - - -2.878206 + - -0.006922 + - -1.117667 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index 0ef25165fd..a45dad66d4 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.551374248244077 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1e-05 + - 1.323768 + - -0.380514 + - - 4.0e-06 + - 0.004432 + - 0.220313 + - - -1.210675 + - -0.661642 + - -0.25474 + - - -2.470663 + - -0.039626 + - 0.321258 + - - 1.210698 + - -0.661603 + - -0.254758 + - - 2.470675 + - -0.039551 + - 0.321227 + - - -3.1e-05 + - 1.912862 + - 0.381508 + - - -1.129178 + - -1.703089 + - 0.064783 + - - -1.247071 + - -0.653168 + - -1.354377 + - - -3.351304 + - -0.59449 + - -0.007123 + - - -2.579069 + - 0.992591 + - -0.010515 + - - -2.440985 + - -0.053366 + - 1.412243 + - - 1.129237 + - -1.703054 + - 0.06476 + - - 1.24708 + - -0.653122 + - -1.354396 + - - 3.351329 + - -0.594378 + - -0.007179 + - - 2.579037 + - 0.992675 + - -0.010531 + - - 2.441017 + - -0.053309 + - 1.412212 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 8b1b281094..a17bcbb59f 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.2169974791973786 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.698248 + - - 0.0 + - 0.0 + - -0.698248 + isotopes: + - 19 + - 19 + symbols: + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index c5a0045c59..379fd4f6d1 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -114.72030785668103 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.338629 + - - 0.0 + - 1.079125 + - -1.123728 + - - 0.0 + - -1.079125 + - -1.123728 + - - -1.467367 + - 0.0 + - 0.657663 + - - 1.467367 + - 0.0 + - 0.657663 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 6608530739..0f39f322e9 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.430986353714669 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.490277 + - -0.124506 + - 0.487336 + - - 0.489776 + - 0.369576 + - -0.546563 + - - -0.489776 + - -0.369576 + - -0.546563 + - - -1.490277 + - 0.124506 + - 0.487336 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index 5ac18e2924..0b0e1c3df2 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.22966517352072 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.596896 + - - -1.032466 + - 0.0 + - -0.198975 + - - 1.032466 + - 0.0 + - -0.198975 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 9c62fa21f1..bf0a3687bf 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -140.78433801542718 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.144771 + - 0.0 + - 0.0 + - - -0.633129 + - 1.064877 + - 0.0 + - - -0.633134 + - -1.064874 + - 0.0 + - - 1.315163 + - -3.0e-06 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 3afdf3ed59..9738d42904 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.89920480977255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.200467 + - 0.177845 + - -0.046744 + - - 1.004578 + - 0.185403 + - 0.025148 + - - 0.118124 + - 1.413881 + - 0.186 + - - -1.283159 + - 1.055763 + - -0.288024 + - - -1.570647 + - -0.371966 + - 0.18677 + - - -0.010741 + - -1.298458 + - -0.029409 + - - 0.122147 + - 1.665549 + - 1.251908 + - - 0.571618 + - 2.246118 + - -0.350543 + - - -2.036202 + - 1.747973 + - 0.091252 + - - -1.320331 + - 1.086197 + - -1.37867 + - - -2.352916 + - -0.855557 + - -0.394522 + - - -1.853817 + - -0.396312 + - 1.239573 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 358f3b762a..3523edef8a 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.45948723281378 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.356025 + - -0.275135 + - -0.006949 + - - 1.169158 + - -0.083392 + - -0.002823 + - - 0.144927 + - -1.20445 + - -0.191981 + - - -1.501834 + - -0.504062 + - 0.126375 + - - -0.929204 + - 1.185753 + - -0.30684 + - - 0.507333 + - 1.274284 + - 0.186475 + - - 0.233712 + - -1.582235 + - -1.213662 + - - 0.360847 + - -2.022403 + - 0.492836 + - - -0.99023 + - 1.329247 + - -1.38641 + - - -1.593124 + - 1.899512 + - 0.175116 + - - 0.526602 + - 1.48214 + - 1.260675 + - - 1.099092 + - 2.042374 + - -0.311734 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index dd235c8d7b..40a72c3dbc 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 H u0 p0 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.9098339062614071 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.371989 + - - 0.0 + - 0.0 + - -0.371989 + isotopes: + - 1 + - 1 + symbols: + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index 49cbe89504..a806530574 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -75.41817091194656 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.806514 + - -0.568864 + - 0.24382 + - - -0.980015 + - 0.165877 + - -0.646505 + - - 7.0e-06 + - 0.93021 + - 1.4e-05 + - - 0.980019 + - 0.165845 + - 0.646512 + - - 1.806507 + - -0.568883 + - -0.243833 + - - -2.551045 + - -1.079448 + - -0.363847 + - - -2.313562 + - 0.101372 + - 0.948348 + - - -1.231158 + - -1.304764 + - 0.811043 + - - -0.444574 + - 1.553245 + - 0.783618 + - - 0.444598 + - 1.55326 + - -0.783573 + - - 1.231141 + - -1.304759 + - -0.811078 + - - 2.313566 + - 0.101365 + - -0.948343 + - - 2.551031 + - -1.079495 + - 0.363819 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index eac0a14c20..41d2be34ed 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.22672159371872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.840029 + - -0.80639 + - 0.380725 + - - 0.902885 + - 0.493471 + - -0.48559 + - - -0.902878 + - 0.49348 + - 0.485586 + - - -1.840041 + - -0.80636 + - -0.380741 + - - 2.835473 + - -0.813287 + - -0.066145 + - - 1.378304 + - -1.781655 + - 0.238984 + - - 1.918016 + - -0.575318 + - 1.440744 + - - -1.918024 + - -0.575276 + - -1.440758 + - - -1.378331 + - -1.781633 + - -0.23901 + - - -2.835485 + - -0.813247 + - 0.066128 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 4830d9a44f..0e25c9e255 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -98.68691562392696 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.546191 + - 1.711898 + - -0.237869 + - - 0.019643 + - 0.513984 + - 0.373618 + - - 0.762207 + - -0.78548 + - -0.32889 + - - 2.14447 + - -0.932975 + - 0.028886 + - - -1.395389 + - 0.249822 + - -0.378168 + - - -2.153267 + - -0.880847 + - 0.084709 + - - 2.458879 + - -1.892906 + - -0.373145 + - - 2.739888 + - -0.132683 + - -0.411208 + - - 2.273797 + - -0.936013 + - 1.11487 + - - -2.148679 + - -0.936472 + - 1.175995 + - - -3.170002 + - -0.722876 + - -0.265592 + - - -1.747699 + - -1.801162 + - -0.334102 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index de2ba83dee..9dbb710d83 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.143621321497214 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.17185 + - -0.19719 + - -4.0e-05 + - - 0.0 + - 0.585893 + - -2.0e-05 + - - -1.17185 + - -0.19719 + - 3.5e-05 + - - 1.227012 + - -0.837589 + - 0.890572 + - - 2.020754 + - 0.484923 + - -0.000136 + - - 1.226907 + - -0.837704 + - -0.890576 + - - -1.226915 + - -0.837652 + - 0.890609 + - - -1.227004 + - -0.837642 + - -0.890539 + - - -2.020754 + - 0.484922 + - 8.3e-05 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index ce76922e44..bac8c204df 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {7,S} 13 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -146.16147509937872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.933309 + - -1.15574 + - -0.038431 + - - -0.940572 + - -0.428783 + - -0.798962 + - - 3.0e-06 + - 0.569981 + - 2.0e-06 + - - -0.751162 + - 1.250748 + - 0.998942 + - - 0.751172 + - 1.25074 + - -0.998939 + - - 0.940569 + - -0.428793 + - 0.798967 + - - 1.933299 + - -1.15576 + - 0.038437 + - - -2.467326 + - -1.753129 + - -0.771422 + - - -2.606001 + - -0.459011 + - 0.456321 + - - -1.448115 + - -1.798778 + - 0.695474 + - - 2.605998 + - -0.459039 + - -0.456316 + - - 2.467309 + - -1.753155 + - 0.771428 + - - 1.448098 + - -1.798794 + - -0.695468 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index bd20e79a29..04f9610f67 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.103539618202596 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.380536 + - -0.513904 + - -1.1e-05 + - - 0.0 + - 0.65848 + - 0.000497 + - - -1.380535 + - -0.513904 + - 4.3e-05 + - - 1.361846 + - -1.141907 + - 0.891383 + - - 2.299084 + - 0.071224 + - 0.000195 + - - 1.361793 + - -1.141198 + - -0.891903 + - - -1.361829 + - -1.141196 + - -0.891851 + - - -2.299084 + - 0.071223 + - 0.000288 + - - -1.361808 + - -1.14191 + - 0.891435 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index 829866111e..afced47ecd 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.16531378096211 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.353123 + - -0.799482 + - 0.183743 + - - -9.0e-06 + - 0.237796 + - -0.444352 + - - -7.3e-05 + - 1.480543 + - 0.375077 + - - 1.35321 + - -0.799344 + - 0.183745 + - - -2.279853 + - -0.281291 + - -0.05588 + - - -1.333478 + - -1.772935 + - -0.306836 + - - -1.251001 + - -0.899298 + - 1.26431 + - - 1.251096 + - -0.899171 + - 1.264312 + - - 1.333664 + - -1.772799 + - -0.306834 + - - 2.279887 + - -0.28106 + - -0.055877 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 741ce2f6fa..26175545d3 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.6840395114505693 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.212108 + - -0.223816 + - 0.020417 + - - -2.0e-06 + - 0.56109 + - -0.14343 + - - -1.212112 + - -0.223806 + - 0.020466 + - - 2.085673 + - 0.425049 + - -0.053889 + - - 1.264853 + - -0.769732 + - 0.977212 + - - 1.277097 + - -0.96246 + - -0.782344 + - - 1.4e-05 + - 1.334165 + - 0.509961 + - - -1.27714 + - -0.96245 + - -0.782292 + - - -1.264822 + - -0.769721 + - 0.977264 + - - -2.085676 + - 0.425065 + - -0.053805 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index 543bc1e54a..4fb2ea80be 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 N u0 p0 c+1 {1,S} {2,S} {4,D} 7 N u0 p0 c+1 {1,S} {3,S} {5,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.4623062407448648 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.180596 + - -1.03157 + - 0.654035 + - - 1.264251 + - 0.008948 + - 0.092562 + - - 2.169617 + - 0.609334 + - -0.379303 + - - 0.000728 + - 0.822515 + - 9.8e-05 + - - -1.264239 + - 0.011197 + - -0.09257 + - - -1.182426 + - -1.029313 + - -0.654326 + - - -2.168532 + - 0.613055 + - 0.379472 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index a8ce7b0b77..2304de0192 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 N u0 p0 c+1 {1,S} {3,D} {6,S} 6 N u0 p0 c+1 {2,S} {4,D} {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.7404322190329546 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.357788 + - -1.092189 + - 0.0 + - - 0.901154 + - 0.000921 + - 0.0 + - - 1.355416 + - 1.095019 + - 0.0 + - - -0.900926 + - -0.001033 + - 0.0 + - - -1.355189 + - -1.09513 + - 0.0 + - - -1.35756 + - 1.092077 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index 0929bd2c60..27ec4b2dc0 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,D} {5,S} 5 N u0 p1 c0 {3,D} {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.84054004555988 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.594576 + - -1.225934 + - 0.0 + - - -0.643427 + - -0.028788 + - 0.0 + - - 1.065362 + - 0.739677 + - 0.0 + - - 1.795199 + - -0.123646 + - 0.0 + - - -1.573732 + - 0.725328 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index 23f3a07bea..e2b0e38570 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 N u0 p1 c0 {1,T} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.095722057226799 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.545451 + - - 0.0 + - 0.0 + - -0.545451 + isotopes: + - 14 + - 14 + symbols: + - N + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index 6519b3b432..b2c9666bb3 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p3 c-1 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.564289201997623 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.701052 + - 0.123386 + - 0.0 + - - -0.814493 + - -0.020582 + - 0.0 + - - 0.930356 + - -0.811468 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index bd47ab1e57..0891c3fdb4 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.755840773957106 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.596508 + - 0.12523 + - 0.0 + - - -0.720836 + - -0.025763 + - 0.0 + - - 0.964483 + - -0.780901 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 979c30de4d..d0c0b0e685 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.4217514904932935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.729288 + - -3.0e-05 + - 0.0 + - - -0.437481 + - 0.749024 + - 0.0 + - - -0.437548 + - -0.748978 + - 0.0 + - - 1.302133 + - -6.3e-05 + - -0.926588 + - - 1.302133 + - -6.3e-05 + - 0.926588 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index fcd7fb8ceb..e13fecd38e 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.9900897752391693 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.602129 + - - 0.0 + - 0.0 + - -0.602129 + isotopes: + - 16 + - 16 + symbols: + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index ec419c819e..24314176c5 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.780040442396725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.185658 + - -0.177791 + - 0.0 + - - 0.000287 + - 0.458647 + - 0.0 + - - -1.059837 + - -0.212234 + - 0.0 + - - -1.003015 + - -1.294771 + - 0.0 + - - -1.974126 + - 0.365157 + - 0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index 53a139f819..0483fa2282 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.163016719577902 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.291728 + - -0.166207 + - 0.0 + - - -0.502634 + - 0.447018 + - 0.0 + - - -1.563898 + - -0.557837 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index ba80b10f6a..0be3eef252 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 S u1 p2 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.232517355492483 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.952767 + - - 0.0 + - 0.0 + - -0.952767 + isotopes: + - 32 + - 32 + symbols: + - S + - S LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index d09983f0de..e0ba5afd2a 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.985502857162466 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7631 + - 1.2e-05 + - -4.3e-05 + - - 0.7631 + - -1.3e-05 + - 4.3e-05 + - - -1.160087 + - 0.04313 + - -1.016269 + - - -1.160183 + - -0.901595 + - 0.470705 + - - -1.160157 + - 0.858523 + - 0.545373 + - - 1.160183 + - 0.901594 + - -0.470707 + - - 1.160157 + - -0.858524 + - -0.545371 + - - 1.160087 + - -0.043128 + - 1.016269 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index e7a75895f9..52ca2558bd 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.691041626066724 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.151364 + - -0.232347 + - 3.0e-05 + - - 0.631963 + - 0.430435 + - 2.4e-05 + - - 0.385577 + - 1.734233 + - 1.7e-05 + - - -0.631974 + - -0.430438 + - 2.4e-05 + - - -0.385586 + - -1.734235 + - 1.7e-05 + - - -2.151376 + - 0.232342 + - 3.0e-05 + - - 1.149469 + - 2.387934 + - 1.6e-05 + - - -0.582412 + - 2.039619 + - 1.3e-05 + - - 0.582404 + - -2.03962 + - 1.3e-05 + - - -1.149476 + - -2.387937 + - 1.6e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index 474d25a511..9e53bc88a5 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.9140055392304465 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.637356 + - -0.349875 + - -0.055317 + - - 0.49436 + - 0.64215 + - 0.090878 + - - -1.168215 + - -0.10145 + - -0.083271 + - - 1.587145 + - -0.864307 + - -1.015203 + - - 1.60336 + - -1.104665 + - 0.732361 + - - 2.59983 + - 0.164142 + - 0.013552 + - - 0.530405 + - 1.395003 + - -0.697895 + - - 0.545692 + - 1.171022 + - 1.042416 + - - -1.083859 + - -0.927219 + - 0.973461 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index ba422f97b1..f4618b735e 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.10513802493541 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.219238 + - -0.22341 + - -8.0e-06 + - - -0.082779 + - 0.547381 + - -2.6e-05 + - - -1.153557 + - -0.395846 + - 7.2e-05 + - - 1.286527 + - -0.858706 + - 0.884319 + - - 1.28645 + - -0.858865 + - -0.884227 + - - 2.068435 + - 0.4626 + - -0.000107 + - - -0.138879 + - 1.192417 + - 0.885896 + - - -0.138928 + - 1.192292 + - -0.886035 + - - -1.989072 + - 0.081715 + - 4.6e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 53763fa813..9959c41160 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.6113278973201 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.19705 + - -0.207599 + - 0.0 + - - 0.037831 + - 0.439758 + - 0.0 + - - -1.205176 + - -0.110664 + - 0.0 + - - 1.254648 + - -1.289856 + - 0.0 + - - 2.124045 + - 0.345309 + - 0.0 + - - -0.026432 + - 1.520548 + - 0.0 + - - -1.132054 + - -1.073584 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index 17bd57b4d8..12b0a0ad8d 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.17375322499044 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.175396 + - -0.207852 + - -5.0e-06 + - - -0.225319 + - 0.480813 + - 8.0e-06 + - - -1.242766 + - -0.363056 + - 6.8e-05 + - - 1.265578 + - -0.8488 + - 0.884715 + - - 1.265508 + - -0.848927 + - -0.88464 + - - 2.004461 + - 0.520094 + - -9.0e-05 + - - -0.181325 + - 1.198305 + - 0.888651 + - - -0.18137 + - 1.198219 + - -0.888706 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index 3da138d51b..87cbaa4f39 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.355431881086482 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.183906 + - -0.196495 + - -1.0e-06 + - - -0.181375 + - 0.475295 + - -2.0e-06 + - - -1.256441 + - -0.362469 + - 0.000134 + - - 1.298404 + - -0.82514 + - 0.884058 + - - 1.29832 + - -0.825307 + - -0.883953 + - - 1.982554 + - 0.54885 + - -0.000111 + - - -0.301182 + - 1.157822 + - -0.864169 + - - -0.301109 + - 1.157957 + - 0.86407 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index 8c26418d35..730e3687bf 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.741937254439573 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.51469 + - -1.015195 + - -0.122156 + - - 1.79734 + - -0.122975 + - -0.019126 + - - 0.858973 + - 1.007113 + - 0.116036 + - - -0.426818 + - 0.709807 + - -0.355324 + - - -1.118847 + - -0.268722 + - 0.42365 + - - -2.493699 + - -0.458838 + - -0.173231 + - - 1.234565 + - 1.842994 + - -0.475063 + - - 0.845657 + - 1.3127 + - 1.17081 + - - -0.556043 + - -1.208974 + - 0.417668 + - - -1.183723 + - 0.078843 + - 1.463208 + - - -3.050681 + - -1.200139 + - 0.401958 + - - -2.418092 + - -0.807093 + - -1.203688 + - - -3.051808 + - 0.478012 + - -0.16426 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index 24fcb7f32a..eeb7939257 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.097024285002014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.050287 + - -0.585269 + - 2.0e-06 + - - 1.356708 + - 0.551421 + - -4.0e-06 + - - 0.015383 + - 0.713526 + - -1.3e-05 + - - -0.787573 + - -0.465417 + - -2.1e-05 + - - -2.23919 + - -0.043867 + - -3.4e-05 + - - 3.128816 + - -0.535677 + - 9.0e-06 + - - 1.595174 + - -1.564072 + - 0.0 + - - 1.846397 + - 1.517697 + - -2.0e-06 + - - -0.547628 + - -1.064099 + - -0.885425 + - - -0.547645 + - -1.064098 + - 0.885389 + - - -2.468076 + - 0.551257 + - 0.884669 + - - -2.468056 + - 0.551262 + - -0.884739 + - - -2.883242 + - -0.92487 + - -4.4e-05 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index cfc8ea307f..63fe79a00d 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -93.89640405730432 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.137909 + - -0.878456 + - -6.0e-06 + - - 1.041305 + - 0.151644 + - 4.6e-05 + - - -0.172274 + - -0.434607 + - 7.2e-05 + - - -1.31139 + - 0.453594 + - 0.000121 + - - -2.556961 + - -0.400804 + - 0.000119 + - - 1.203973 + - 1.345109 + - 6.3e-05 + - - 2.047205 + - -1.517858 + - 0.879027 + - - 3.103309 + - -0.380732 + - -1.9e-05 + - - 2.04716 + - -1.517817 + - -0.879064 + - - -1.254104 + - 1.095019 + - -0.880397 + - - -1.254071 + - 1.094966 + - 0.880675 + - - -2.593346 + - -1.03759 + - 0.884857 + - - -3.441763 + - 0.238085 + - 0.000156 + - - -2.593381 + - -1.037535 + - -0.884658 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index 621f569dae..5ec53937fc 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.999830867155897 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.064731 + - -0.39978 + - -1.1e-05 + - - 1.016986 + - 0.688517 + - -7.3e-05 + - - -0.81113 + - -0.063591 + - 0.000456 + - - 1.978606 + - -1.031552 + - -0.883722 + - - 3.058737 + - 0.057134 + - -0.000333 + - - 1.97897 + - -1.031102 + - 0.884056 + - - 1.062948 + - 1.313652 + - 0.886777 + - - 1.062611 + - 1.313228 + - -0.887238 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index e2190e13cd..daf6ba1b81 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -107.21767254904617 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.853803 + - -0.011601 + - -0.467381 + - - 1.605819 + - 0.80684 + - -0.230637 + - - 0.843667 + - 0.237519 + - 0.879021 + - - -0.506456 + - -0.567551 + - 0.57005 + - - -0.334276 + - -1.389772 + - -0.617927 + - - -1.351724 + - 0.771137 + - 0.073927 + - - -2.625633 + - 0.484946 + - -0.521162 + - - 3.454889 + - -0.073406 + - 0.440477 + - - 2.593784 + - -1.02023 + - -0.786771 + - - 3.457345 + - 0.456324 + - -1.248363 + - - 0.973852 + - 0.843238 + - -1.116038 + - - 1.832782 + - 1.825799 + - 0.079324 + - - -2.503516 + - -0.103081 + - -1.430609 + - - -3.066528 + - 1.450409 + - -0.757447 + - - -3.27563 + - -0.047171 + - 0.178863 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index 9b9b1de2db..32754950af 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.721553363170857 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.528057 + - -0.172315 + - 0.694965 + - - -1.565372 + - -0.844712 + - -0.277176 + - - -0.655158 + - 0.12685 + - -1.025136 + - - 0.465546 + - 1.12516 + - 0.011094 + - - 1.501789 + - -0.156772 + - 0.78782 + - - 2.336643 + - -0.980473 + - -0.182053 + - - -1.986037 + - 0.386495 + - 1.458269 + - - -3.160389 + - -0.909215 + - 1.19281 + - - -3.180911 + - 0.53136 + - 0.172566 + - - -2.131005 + - -1.408928 + - -1.026103 + - - -0.956059 + - -1.581782 + - 0.252879 + - - -0.066975 + - -0.399735 + - -1.77751 + - - -1.252182 + - 0.873514 + - -1.553579 + - - 2.145335 + - 0.407662 + - 1.464602 + - - 0.876007 + - -0.798755 + - 1.409854 + - - 2.978519 + - -1.675994 + - 0.364548 + - - 1.708034 + - -1.571061 + - -0.849774 + - - 2.967666 + - -0.336331 + - -0.795225 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index 66447abad7..c9b478bcf4 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -9,6 +9,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.606607255878064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.691141 + - 5.8e-05 + - -0.002789 + - - 0.791809 + - 6.4e-05 + - -0.020171 + - - -1.103755 + - -0.879888 + - -0.501944 + - - -1.103534 + - 0.890842 + - -0.482527 + - - -1.088723 + - -0.011148 + - 1.023935 + - - 1.348571 + - -0.925519 + - 0.027493 + - - 1.348799 + - 0.924233 + - 0.04789 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index bf3162e194..3439baa7e2 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.203358050560052 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.31283 + - 0.007262 + - -0.237364 + - - 1.625091 + - 1.205275 + - -0.083654 + - - 0.26475 + - 1.196881 + - 0.198953 + - - -0.433409 + - -0.003002 + - 0.333231 + - - 0.269399 + - -1.197665 + - 0.178254 + - - 1.629752 + - -1.195891 + - -0.10441 + - - -1.918099 + - -0.008099 + - 0.589357 + - - -2.733991 + - 0.001517 + - -0.708603 + - - 3.373161 + - 0.011196 + - -0.454371 + - - 2.149388 + - 2.147678 + - -0.179918 + - - -0.264127 + - 2.135155 + - 0.321101 + - - -0.255828 + - -2.139956 + - 0.284146 + - - 2.157701 + - -2.134447 + - -0.216933 + - - -2.183375 + - -0.890482 + - 1.176916 + - - -2.186784 + - 0.862975 + - 1.192048 + - - -2.50243 + - -0.87382 + - -1.318175 + - - -2.505855 + - 0.888137 + - -1.302969 + - - -3.805456 + - -0.002375 + - -0.498985 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 691b7f5fa2..70398e3f5b 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.39691984907761 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.450228 + - -0.342141 + - 0.076812 + - - 1.311784 + - 0.620162 + - -0.253404 + - - -0.008517 + - 0.20873 + - 0.368953 + - - -0.710136 + - -1.079047 + - -0.140211 + - - -2.06674 + - -0.343356 + - -0.019808 + - - -1.292301 + - 0.996698 + - 0.004264 + - - 3.386103 + - -0.032071 + - -0.391486 + - - 2.222788 + - -1.352304 + - -0.271296 + - - 2.61801 + - -0.395036 + - 1.155321 + - - 1.570793 + - 1.629768 + - 0.08318 + - - 1.185453 + - 0.6819 + - -1.33992 + - - 0.097864 + - 0.160556 + - 1.457409 + - - -0.575113 + - -1.99682 + - 0.431715 + - - -0.451761 + - -1.277201 + - -1.183206 + - - -2.551386 + - -0.546075 + - 0.93607 + - - -2.795252 + - -0.492643 + - -0.816243 + - - -1.212658 + - 1.432736 + - -0.994036 + - - -1.628571 + - 1.769576 + - 0.695596 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index b5e2bb0bf8..c2346c7468 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.503504558325 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.441121 + - -0.570227 + - -0.187699 + - - 0.731223 + - 0.567166 + - 0.271963 + - - -0.681297 + - 0.601026 + - -0.268097 + - - -1.337471 + - -0.571339 + - 0.22096 + - - 0.884242 + - -1.336424 + - -0.00137 + - - 1.278914 + - 1.446025 + - -0.071827 + - - 0.697338 + - 0.591823 + - 1.368843 + - - -0.654868 + - 0.600931 + - -1.363102 + - - -1.19199 + - 1.508939 + - 0.075463 + - - -2.154021 + - -0.70762 + - -0.268209 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 96617cae4e..8480aee471 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.269049688905564 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.662292 + - -3.7e-05 + - 0.0 + - - -0.662313 + - 7.0e-06 + - -2.0e-06 + - - 1.232034 + - 0.921398 + - 0.0 + - - 1.231972 + - -0.92151 + - 0.0 + - - -1.231992 + - 0.92148 + - -2.0e-06 + - - -1.232054 + - -0.921428 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index cafa277932..8f439fdf4b 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.043753110703311 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.462996 + - -0.55901 + - -0.234847 + - - 0.724048 + - 0.587036 + - 0.284684 + - - -0.680713 + - 0.601031 + - -0.298878 + - - -1.415603 + - -0.593821 + - 0.129997 + - - 2.346845 + - -0.675898 + - 0.244593 + - - 0.910252 + - -1.395837 + - -0.082206 + - - 1.238482 + - 1.506692 + - -0.007065 + - - 0.643417 + - 0.601805 + - 1.384919 + - - -0.602642 + - 0.572149 + - -1.387644 + - - -1.176099 + - 1.542443 + - -0.024485 + - - -1.701741 + - -0.510257 + - 1.098901 + - - -2.25361 + - -0.727469 + - -0.421097 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index aa30c92b65..b9d0cfb296 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 85.97613279641014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.839152 + - 0.15064 + - -0.000532 + - - -0.609837 + - -0.025647 + - -0.000117 + - - 1.686361 + - -0.519867 + - 0.000658 + - - -0.960437 + - -0.576681 + - -0.884879 + - - -1.123519 + - 0.940547 + - -0.001837 + - - -0.960318 + - -0.573466 + - 0.886686 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index a3125c3235..91729012d8 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 121.61799169624696 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.937451 + - 1.0e-06 + - -0.048499 + - - 0.497061 + - 0.0 + - -0.016833 + - - 0.572011 + - -1.2e-05 + - 1.096563 + - - 1.006236 + - -0.909016 + - -0.366325 + - - 1.006238 + - 0.909023 + - -0.366307 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 69b10d2d14..4c9f2f1e4c 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {4,D} 4 O u0 p2 c0 {3,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.9386618543126053 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.253007 + - -0.113896 + - 0.0 + - - 0.004568 + - 0.023755 + - 0.0 + - - -1.215398 + - 0.009475 + - 0.0 + - - 2.143221 + - 0.476716 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index f01542045e..cd85918fe0 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.587304581557117 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.287268 + - - 0.0 + - 0.0 + - 0.094947 + - - 0.0 + - 0.0 + - -1.182447 + - - 0.0 + - 0.0 + - 2.34823 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index e82cd172bf..c2d58c79d4 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.360499736586286 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.826983 + - 3.0e-06 + - 0.0 + - - 1.130132 + - 1.203257 + - 0.0 + - - -0.260116 + - 1.212371 + - 0.0 + - - -0.92624 + - -2.0e-06 + - 0.0 + - - -0.260112 + - -1.212373 + - 0.0 + - - 1.130136 + - -1.203255 + - 0.0 + - - -2.277291 + - -5.0e-06 + - 0.0 + - - 2.908655 + - 4.0e-06 + - 0.0 + - - 1.668111 + - 2.142179 + - 0.0 + - - -0.82495 + - 2.134301 + - 0.0 + - - -0.824942 + - -2.134306 + - 0.0 + - - 1.668119 + - -2.142174 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index b9e5ef3cdf..6859d93501 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.8007696931567043 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.214762 + - -0.176753 + - 0.0 + - - -0.251012 + - 0.509232 + - 0.0 + - - -1.109834 + - -0.310971 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index d10a522579..1e07cc958e 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.51212990180654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.19008 + - -0.223443 + - 0.0 + - - -0.10688 + - 0.548086 + - 0.0 + - - -1.189402 + - -0.339224 + - 5.0e-06 + - - 2.034127 + - 0.470125 + - -6.0e-06 + - - 1.263454 + - -0.855071 + - -0.88611 + - - 1.263459 + - -0.855064 + - 0.886114 + - - -0.205504 + - 1.175035 + - 0.889184 + - - -0.205508 + - 1.175029 + - -0.889188 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 17cd560088..67cfc4c9cd 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -163.82815351153747 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.7e-05 + - 2.7e-05 + - -0.339551 + - - 0.594095 + - -1.106495 + - 0.128215 + - - -1.255312 + - 0.038751 + - 0.128348 + - - 0.661204 + - 1.067762 + - 0.128308 + - - -8.1e-05 + - 6.6e-05 + - -1.429787 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index 0b28b5eb3c..8d0be8908e 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.97650072530271 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.099549 + - -0.12192 + - 0.0 + - - -0.124713 + - 0.402727 + - 0.0 + - - -1.142945 + - -0.164829 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index a20c642d1d..b56591621a 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.722856899974396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.698927 + - 0.187978 + - 0.0 + - - -0.592636 + - -0.029062 + - 0.0 + - - 1.116429 + - -0.855126 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index b0f3020b7f..f0011b998e 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 C u1 p1 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.787644197423205 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.764881 + - - 0.0 + - 0.0 + - -0.510582 + isotopes: + - 12 + - 19 + symbols: + - C + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 39f9d09b8e..64384cd829 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.03549568115549 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.713798 + - - 0.0 + - 0.0 + - -0.635178 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index bd610848e2..48f73f64d0 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 225.7351202020121 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.519333 + - - 0.0 + - 0.0 + - -0.667415 + - - 0.967967 + - 0.0 + - 1.08273 + - - -0.967967 + - 0.0 + - 1.08273 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index df46c8d997..b7c6a6983f 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.836695576996814 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.523808 + - - 0.0 + - 0.0 + - -0.675047 + - - 0.938751 + - 0.0 + - 1.111458 + - - -0.938751 + - 0.0 + - 1.111458 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 8bec71fe34..fa82eafda8 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -105.2525209045067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.31217 + - - -1.134641 + - 0.0 + - -0.209399 + - - 1.134641 + - 0.0 + - -0.209399 + - - 0.0 + - 0.0 + - 1.45378 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index 38cfb81847..14416ea0c9 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.50685955393111 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.13405 + - -0.400508 + - 0.000181 + - - -1.132386 + - 0.259359 + - 5.9e-05 + - - 1.117572 + - 0.089 + - 0.000397 + - - -0.099802 + - -1.497373 + - 0.000132 + - - 1.055757 + - 1.058953 + - 0.000436 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index b529ef6d80..2c90a22f87 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 O u0 p2 c0 {1,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.649785842053134 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.586996 + - 0.222799 + - 0.0 + - - -0.613274 + - -0.047361 + - 0.0 + - - 1.257625 + - -0.846032 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 4ad3f052bb..a5277872aa 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.25543968343231 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.686657 + - -0.425838 + - 0.0 + - - 1.589665 + - 0.330259 + - 0.0 + - - -1.024993 + - 0.076782 + - 0.0 + - - 0.748366 + - -1.519958 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 5eafbb2a66..c75d79ae76 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.89046170377081 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.09071 + - -0.194757 + - 0.0 + - - -0.130565 + - 0.377346 + - 0.0 + - - -1.126726 + - -0.247171 + - 0.0 + - - -0.015668 + - 1.466389 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index 8adc48d9a9..a17acce208 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u1 p0 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.072507888610346 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.558685 + - -0.173206 + - 0.0 + - - 1.361618 + - 0.614557 + - 0.0 + - - -0.591132 + - 0.052742 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index a00d5f9a2f..f3792b3413 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.004572930626445 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000106 + - -0.20952 + - -0.000382 + - - -1.163143 + - 0.161228 + - 0.000887 + - - 1.16394 + - 0.159315 + - -0.004247 + - - -0.000901 + - -1.37312 + - 0.003709 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index e0cdae593f..6da81f8e0f 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p1 c-1 {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.30647942150864 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.078695 + - -0.121807 + - 0.0 + - - -0.239918 + - 0.035347 + - 0.0 + - - -1.408498 + - -0.005416 + - 0.0 + - - 1.450895 + - 0.77539 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 9ebf2b45d2..81d677db21 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.5625800374443 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.095091 + - -1.2e-05 + - 0.0 + - - 0.757719 + - -2.0e-06 + - 0.0 + - - -0.12578 + - 1.175533 + - 0.0 + - - -1.400535 + - 0.736007 + - 0.0 + - - -1.400546 + - -0.735979 + - 0.0 + - - -0.125798 + - -1.175524 + - 0.0 + - - 2.659349 + - 0.924105 + - 0.0 + - - 2.659336 + - -0.924136 + - 0.0 + - - 0.218714 + - 2.197943 + - 0.0 + - - -2.290546 + - 1.347847 + - 0.0 + - - -2.290566 + - -1.347805 + - 0.0 + - - 0.218681 + - -2.197939 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index 1314eabc36..0207246f07 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.684630641357375 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000256 + - -1.157215 + - 0.0 + - - -1.094004 + - -0.347044 + - 0.0 + - - -0.716479 + - 0.954477 + - 0.0 + - - 0.716081 + - 0.954785 + - 0.0 + - - 1.094174 + - -0.346569 + - 0.0 + - - -2.048136 + - -0.842857 + - 0.0 + - - -1.369806 + - 1.810234 + - 0.0 + - - 1.369034 + - 1.810828 + - 0.0 + - - 2.048516 + - -0.841978 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index 41aa9ba021..f758aff90b 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.38459669738321 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.717727 + - -0.171661 + - 0.0 + - - 0.655452 + - 0.38832 + - 0.0 + - - -0.655456 + - -0.388322 + - 0.0 + - - -1.717731 + - 0.171659 + - 0.0 + - - 0.542564 + - 1.489241 + - 0.0 + - - -0.542568 + - -1.489243 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index 9c423c70ae..268fe4287b 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.033725956705283 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.708301 + - 0.074034 + - 0.097767 + - - -0.70829 + - 0.074149 + - -0.097678 + - - 1.144057 + - 0.319333 + - -0.781588 + - - 1.060089 + - -0.8339 + - 0.385601 + - - -1.060097 + - -0.833482 + - -0.386447 + - - -1.144042 + - 0.31855 + - 0.781929 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 0c7c60bc2b..5876296470 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.381655546546845 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.188309 + - 0.26946 + - 0.000701 + - - 0.85814 + - 0.696183 + - -0.001244 + - - -0.178723 + - -0.185163 + - -0.000351 + - - 0.167854 + - -1.482893 + - -0.000137 + - - -1.755391 + - 0.364479 + - 0.000209 + - - 2.670433 + - 0.596189 + - 0.830346 + - - 2.672839 + - 0.59689 + - -0.82723 + - - 0.611678 + - 1.674316 + - 0.000441 + - - -0.564565 + - -2.167409 + - 0.00022 + - - 1.140806 + - -1.743743 + - -0.000296 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index 4b958f1095..5537d9a2b5 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.773380891846095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.59364 + - -0.025989 + - 0.074469 + - - -0.738319 + - 0.152842 + - -0.026625 + - - 1.021576 + - -0.902659 + - -0.198608 + - - 1.1329 + - 0.794636 + - -0.155269 + - - -1.153442 + - -0.780226 + - 0.025811 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index dee2c494ed..e914483971 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p2 c-1 {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.12165495154027 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.111428 + - -0.132347 + - 0.0 + - - -0.11331 + - 0.021522 + - 0.0 + - - -1.238664 + - 0.003704 + - 0.0 + - - 1.585606 + - 0.768863 + - 0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index 7f13c83848..467af47013 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.958695676072463 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.042663 + - - 0.0 + - 0.0 + - -1.382231 + isotopes: + - 79 + - 1 + symbols: + - Br + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index cc9bcc5b00..976eb14ec9 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.07903309501692 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.072544 + - - 0.0 + - 0.0 + - -1.209496 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index 95bb7a61c8..0aa5e3704c 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c0 {1,T} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.72950529514153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.496585 + - - 0.0 + - 0.0 + - 0.649577 + - - 0.0 + - 0.0 + - -1.563334 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 19458a0e77..35bd2c25ee 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.95905883507794 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.092809 + - - 0.0 + - 0.0 + - -0.831707 + isotopes: + - 19 + - 1 + symbols: + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index 35760db2b0..c5d6f469aa 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p1 c-1 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.602692715699924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.73662 + - - 0.0 + - 0.0 + - -0.427428 + - - 0.0 + - 0.0 + - -1.424883 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index acf1a66976..957f0c3f83 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.565168028616412 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.714733 + - -0.122906 + - -0.043397 + - - 0.714733 + - 0.122906 + - -0.043397 + - - -1.025888 + - 0.642085 + - 0.461515 + - - 1.025888 + - -0.642085 + - 0.461515 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index 5077142228..95542f893d 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.51547322315267 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.103442 + - - -0.970202 + - 0.0 + - -0.824586 + - - 0.970202 + - 0.0 + - -0.824586 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index b753a3a0db..f6b01c4877 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 O u0 p3 c-1 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.5767938581017 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.113096 + - - 0.0 + - 0.0 + - -0.863634 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 09254e5250..9ca3228dcc 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.018891334317196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1126 + - -0.018727 + - 0.0 + - - -0.136125 + - 0.420071 + - 0.0 + - - -1.160741 + - -0.168148 + - 0.0 + - - 1.119165 + - -0.997928 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index fc2013b0d3..1a672465dd 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.397029857314008 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.109606 + - - 0.0 + - 0.0 + - -0.867125 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 49b2ee0164..ad2e32ac5e 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.061563894969915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.688203 + - -1.3e-05 + - -0.154716 + - - 0.724277 + - -2.0e-06 + - 0.1417 + - - -1.044446 + - -0.812867 + - 0.341971 + - - -1.044464 + - 0.812935 + - 0.341808 + - - 1.122893 + - -8.3e-05 + - -0.735317 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index 9d8a73bafd..9ac89660b0 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.4046152102721106 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.683835 + - -0.028831 + - 0.069507 + - - -0.668472 + - 0.12555 + - -0.026639 + - - 1.237116 + - 0.883789 + - -0.086247 + - - 1.119317 + - -0.996905 + - -0.141544 + - - -1.102139 + - -0.730928 + - 0.051587 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index 0b2df6bd84..f3a9cb575a 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.503374376640203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.706806 + - 0.225565 + - 0.0 + - - -0.545586 + - -0.15363 + - 0.0 + - - 1.251055 + - -0.746437 + - 0.0 + - - -1.114164 + - 0.632972 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index ec55c8c290..f05b868a6c 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 173.69585206534498 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.675384 + - -0.048336 + - 0.247693 + - - -0.644637 + - 0.148737 + - -0.036106 + - - 0.991973 + - -1.005906 + - 0.640363 + - - 1.210163 + - 0.859553 + - 0.477919 + - - -1.082239 + - -0.699744 + - -0.163869 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index a89454f687..8cf7b6551a 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c+1 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 150.15928118984212 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.099882 + - 0.105178 + - 0.0 + - - -0.113196 + - -0.012438 + - 0.0 + - - -1.235128 + - -0.011657 + - 0.0 + - - 1.685472 + - -0.69234 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index da67b2f708..92de20f2fa 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 O u0 p3 c-1 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.886256109892738 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.352851 + - - 0.0 + - 0.0 + - -1.480489 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index 35968290de..bad041591e 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.031489414219402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.446516 + - 0.119852 + - 0.0 + - - -0.390604 + - -0.004489 + - 0.0 + - - 1.735769 + - -0.803931 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index 3515bfbff5..3f45d50498 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.71283913976862 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.093952 + - 0.120603 + - 0.0 + - - -0.602672 + - -0.00896 + - 0.0 + - - 1.387532 + - -0.802416 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index dccbbd6c67..04eba56e8a 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.20963040963408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.697184 + - 0.122039 + - 0.0 + - - -0.725585 + - -0.015935 + - 0.0 + - - 0.934771 + - -0.821129 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 049675ad54..f6d70ebca3 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u0 p3 c-1 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.431883860257127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.718474 + - - 0.0 + - 0.0 + - -0.630503 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index d3b19ef9df..3c7cbe0f84 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u2 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 81.97228622420113 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.132099 + - - 0.0 + - 0.0 + - -0.90979 + isotopes: + - 14 + - 1 + symbols: + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index 8a42271855..87474bc7ce 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 67.12737881448324 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.63449 + - 0.121754 + - 0.0 + - - -0.582247 + - 0.094665 + - 0.0 + - - 1.415202 + - -0.650681 + - 0.0 + - - -1.118869 + - -0.780349 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index c7f1b24366..e075bc1c1d 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.2620043461529225 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.27065 + - -0.676542 + - -0.000251 + - - -1.0e-06 + - 0.123986 + - -5.0e-06 + - - -7.0e-06 + - 1.454134 + - -6.2e-05 + - - -1.270645 + - -0.676553 + - 0.000309 + - - 1.317751 + - -1.329302 + - -0.877392 + - - 1.318138 + - -1.329227 + - 0.876924 + - - 2.152479 + - -0.036553 + - -0.000473 + - - -0.923097 + - 2.020649 + - 0.000118 + - - 0.923079 + - 2.020658 + - -0.00029 + - - -2.152479 + - -0.036573 + - 0.000486 + - - -1.318131 + - -1.329305 + - -0.876817 + - - -1.317736 + - -1.329247 + - 0.8775 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index df7e37c951..242efa41c8 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.796341365890154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.153236 + - -0.112447 + - 0.0 + - - -0.048992 + - 0.021507 + - 0.0 + - - -1.212922 + - 0.007145 + - 0.0 + - - 1.829458 + - 0.630938 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index cbe273f272..74c81d6c3f 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {2,T} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.13964579647321 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.174981 + - - 0.0 + - 0.0 + - 0.019386 + - - 0.0 + - 0.0 + - -1.179098 + - - 0.0 + - 0.0 + - 2.235087 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index d89e30bc4f..94a9303448 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.629339885239244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.651493 + - -1.397261 + - -2.6e-05 + - - -0.513422 + - 0.098916 + - -1.5e-05 + - - -1.583519 + - 0.901911 + - -3.0e-05 + - - 0.828965 + - 0.678478 + - 1.4e-05 + - - 1.975081 + - -0.003593 + - 3.3e-05 + - - -1.699663 + - -1.692493 + - -5.6e-05 + - - -0.171186 + - -1.834992 + - -0.878704 + - - -0.171236 + - -1.834999 + - 0.878676 + - - -2.591152 + - 0.507047 + - -5.1e-05 + - - -1.477405 + - 1.979668 + - -2.1e-05 + - - 0.865702 + - 1.763835 + - 1.9e-05 + - - 2.003293 + - -1.085501 + - 2.9e-05 + - - 2.928993 + - 0.506389 + - 5.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index f72c7cf50e..a627c77028 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.218873386225927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.203018 + - - 0.0 + - 0.0 + - -0.10531 + - - 0.0 + - 0.0 + - -1.264685 + - - 0.937711 + - 0.0 + - 1.736512 + - - -0.937711 + - 0.0 + - 1.736512 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index f959ae7e83..462fe735cf 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.83197967492129 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.189587 + - -0.588795 + - 0.0 + - - 1.218843 + - 0.023595 + - 0.0 + - - 7.0e-06 + - 0.832396 + - 0.0 + - - -1.218846 + - 0.023623 + - 0.0 + - - -2.189581 + - -0.588783 + - 0.0 + - - 1.9e-05 + - 1.480458 + - -0.880441 + - - 1.9e-05 + - 1.480458 + - 0.880441 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index 59d422c745..ab6e6d113a 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {8,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.856963246306194 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.344446 + - 0.0 + - 0.982954 + - - 1.180354 + - 0.0 + - 0.304393 + - - 1.21017 + - 0.0 + - -1.079125 + - - 0.0 + - 0.0 + - -1.763068 + - - -1.21017 + - 0.0 + - -1.079125 + - - -1.180354 + - 0.0 + - 0.304393 + - - -2.344446 + - 0.0 + - 0.982954 + - - 0.0 + - 0.0 + - 1.027081 + - - 2.158814 + - 0.0 + - -1.596229 + - - 0.0 + - 0.0 + - -2.84469 + - - -2.158814 + - 0.0 + - -1.596229 + - - 0.0 + - 0.0 + - 2.107064 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index bb950921c1..bf626efd91 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.852824478293112 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.6e-05 + - 0.0 + - -5.0e-06 + - - -0.214651 + - -0.892465 + - -0.586395 + - - -0.532268 + - -0.052376 + - 0.948875 + - - 1.071133 + - 0.062367 + - 0.187433 + - - -0.324377 + - 0.882464 + - -0.54997 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 9743fa13e8..2c6feb6f57 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.404771299933927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.154548 + - -0.019548 + - -3.7e-05 + - - -0.665357 + - 0.087398 + - -0.000175 + - - 1.521288 + - -0.520864 + - 0.893187 + - - 1.52139 + - -0.521418 + - -0.892907 + - - 1.51782 + - 1.006723 + - -0.000334 + - - -0.908505 + - -1.233234 + - 0.00023 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index c675dcb754..5215783cfe 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.10273699352116 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 8.0e-06 + - -9.0e-06 + - -0.155325 + - - 0.34498 + - -0.955338 + - 0.299067 + - - -0.999778 + - 0.178886 + - 0.299159 + - - 0.654869 + - 0.77637 + - 0.299125 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index 7700585437..c3a5f7039c 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.965736945832948 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.584368 + - -0.030512 + - 0.0 + - - -0.665274 + - 0.153765 + - 0.0 + - - 1.244736 + - 0.837094 + - 0.0 + - - 1.073196 + - -1.010234 + - 0.0 + - - -1.171528 + - -0.733674 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index e3d3f84960..9ab80db425 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.50296269969441 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.664589 + - -0.020596 + - -9.0e-06 + - - -0.748797 + - 0.123364 + - -3.4e-05 + - - 1.027024 + - -0.54498 + - 0.891248 + - - 1.083368 + - 0.984767 + - -0.000193 + - - 1.027025 + - -0.545305 + - -0.891074 + - - -1.148314 + - -0.751885 + - 4.9e-05 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index 444f24c008..e601d2cf89 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.026910431114114 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.605197 + - 0.026382 + - 0.030726 + - - 0.754859 + - -0.026276 + - -0.030699 + - - -0.961134 + - -0.657623 + - -0.765274 + - - -1.013886 + - 1.018019 + - -0.20957 + - - -1.013723 + - -0.360613 + - 0.974901 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index a20386df7f..519ea24509 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.00565500210056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.570712 + - 3.0e-06 + - -0.014949 + - - 0.791698 + - -1.7e-05 + - -0.00628 + - - -1.0034 + - -0.908944 + - -0.456211 + - - -0.870443 + - 0.000413 + - 1.052005 + - - -1.003362 + - 0.90864 + - -0.456889 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 113b408779..f3e6c0fc44 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.021058373965161515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.158434 + - -0.62726 + - 0.095546 + - - 1.251082 + - 0.065835 + - -0.036692 + - - 0.069824 + - 0.932131 + - -0.207347 + - - -1.073632 + - 0.428953 + - 0.430069 + - - -1.557151 + - -0.781888 + - -0.135947 + - - -0.094431 + - 1.074069 + - -1.283975 + - - 0.283384 + - 1.905084 + - 0.236083 + - - -1.800061 + - -0.648719 + - -1.196582 + - - -2.460015 + - -1.040968 + - 0.411748 + - - -0.825895 + - -1.589591 + - -0.033524 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index ffe12e5f4f..dfa840ecf6 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.6141319273899715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.524019 + - 1.1e-05 + - -1.0e-05 + - - 0.433262 + - 2.1e-05 + - 3.8e-05 + - - -1.852817 + - 0.507301 + - -0.900158 + - - -1.852858 + - 0.525914 + - 0.889377 + - - -1.852812 + - -1.033185 + - 0.010728 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 0296bda556..d4a1ef7012 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.90176511820086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.634734 + - -3.0e-06 + - 3.3e-05 + - - -0.754496 + - -9.0e-06 + - -3.2e-05 + - - 0.98681 + - 0.894243 + - -0.516086 + - - 0.986732 + - -0.000108 + - 1.03256 + - - 0.986792 + - -0.894124 + - -0.516314 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index ba0ef0a899..151df721d8 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -78.93866665526087 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.362261 + - -0.404256 + - -0.000152 + - - 0.468347 + - 0.724657 + - -0.00053 + - - -0.836579 + - 0.43178 + - 0.000152 + - - -1.309309 + - -0.670061 + - 0.001033 + - - 1.199944 + - -1.014899 + - -0.887253 + - - 2.363264 + - 0.016353 + - -0.000821 + - - 1.200648 + - -1.013746 + - 0.887871 + - - -1.414699 + - 1.365304 + - -0.000223 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index f42e46f1c1..871b020ca4 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.5258944736271 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.127442 + - -0.226196 + - -0.020015 + - - -0.020362 + - 0.599585 + - 0.014297 + - - -1.16583 + - -0.289113 + - 0.090273 + - - 1.96706 + - 0.470919 + - -0.026622 + - - 1.150403 + - -0.844639 + - -0.922152 + - - 1.18242 + - -0.861315 + - 0.867349 + - - -1.610851 + - -0.075576 + - -0.742793 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index 598999a640..48733c87b6 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {5,S} 8 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.0517404824266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.466881 + - -1.247796 + - 0.000231 + - - -0.627479 + - -0.05389 + - 3.3e-05 + - - -1.638286 + - 0.584999 + - -6.6e-05 + - - 0.532953 + - 0.756197 + - -0.000119 + - - 1.756768 + - 0.006079 + - -8.0e-06 + - - 1.836139 + - -0.6121 + - 0.892617 + - - 1.836116 + - -0.612402 + - -0.892427 + - - 2.523445 + - 0.777231 + - -0.000149 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index b49ce7489c..8d26ee15bf 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.663398080838839 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.63577 + - -0.133671 + - -5.8e-05 + - - 0.361611 + - 0.516205 + - -0.000242 + - - -0.690633 + - -0.440243 + - 0.000242 + - - -1.734725 + - 0.07867 + - 3.0e-05 + - - 2.181493 + - 0.171883 + - -0.89252 + - - 1.499078 + - -1.215593 + - 0.000835 + - - 2.181898 + - 0.173308 + - 0.891662 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index 1f17521853..5dec831d51 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.009233583887045 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.986813 + - -0.725157 + - -0.136743 + - - 1.324737 + - 0.599174 + - 0.232858 + - - -0.104266 + - 0.71225 + - -0.263177 + - - -0.894169 + - -0.282522 + - 0.36183 + - - -2.234685 + - -0.27066 + - -0.06946 + - - 1.433295 + - -1.564327 + - 0.284163 + - - 2.02025 + - -0.855895 + - -1.221448 + - - 3.011271 + - -0.770522 + - 0.236592 + - - 1.325701 + - 0.729361 + - 1.318526 + - - 1.893245 + - 1.434893 + - -0.185915 + - - -0.512401 + - 1.707855 + - -0.036452 + - - -0.140413 + - 0.583172 + - -1.35609 + - - -2.757373 + - -1.06331 + - 0.464099 + - - -2.311085 + - -0.455582 + - -1.149197 + - - -2.72007 + - 0.689343 + - 0.151759 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index aef1258c40..68bcc0fb0b 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.2760576346828 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-06 + - 4.3e-05 + - 0.0 + - - -0.948255 + - -0.514658 + - 0.0 + - - 0.028329 + - 1.078617 + - 0.0 + - - 0.919936 + - -0.563719 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index 01f83264a3..bc27573dfd 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.40038481709831 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.596388 + - -0.016586 + - -1.3e-05 + - - -0.81433 + - 0.15062 + - -4.3e-05 + - - 1.085078 + - -0.548017 + - -0.883712 + - - 1.08995 + - 0.975674 + - -0.000139 + - - 1.08507 + - -0.547787 + - 0.883829 + - - -1.221328 + - -0.793123 + - 6.5e-05 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index 57a203b2d0..93cc75d592 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.442782564655154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.625655 + - -0.012675 + - 7.3e-05 + - - -0.801407 + - 0.154602 + - 0.000739 + - - 0.963975 + - -0.582833 + - -0.878507 + - - 1.126103 + - 0.955965 + - 0.001657 + - - 0.964447 + - -0.585958 + - 0.876432 + - - -1.214918 + - -0.78432 + - -0.000764 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 5098ac8279..2de4087363 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.191792563151449 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.706427 + - 2.0e-06 + - 0.018393 + - - 0.74935 + - 6.0e-06 + - -0.120918 + - - -1.115192 + - 0.878321 + - -0.483881 + - - -1.077093 + - -5.3e-05 + - 1.052817 + - - -1.115197 + - -0.878261 + - -0.483977 + - - 1.152641 + - 0.813621 + - 0.327736 + - - 1.152643 + - -0.813632 + - 0.327691 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index 23c48ee39a..3637ae6942 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.725491165634125 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.221235 + - 3.0e-06 + - 0.053967 + - - -0.758006 + - -8.0e-06 + - -0.361851 + - - 0.054215 + - -1.193044 + - 0.156331 + - - 1.525305 + - -0.777585 + - -0.028403 + - - 1.52533 + - 0.777574 + - -0.028236 + - - 0.054205 + - 1.193061 + - 0.156282 + - - -2.743286 + - 0.882142 + - -0.323384 + - - -2.311236 + - 1.5e-05 + - 1.143806 + - - -2.743295 + - -0.882139 + - -0.323366 + - - -0.701786 + - -3.8e-05 + - -1.457856 + - - -0.169928 + - -1.335015 + - 1.218714 + - - -0.191141 + - -2.127358 + - -0.35158 + - - 2.164125 + - -1.189301 + - 0.753426 + - - 1.909539 + - -1.15486 + - -0.977659 + - - 1.909825 + - 1.155055 + - -0.977303 + - - 2.163969 + - 1.189082 + - 0.75385 + - - -0.170054 + - 1.335159 + - 1.218622 + - - -0.191083 + - 2.127323 + - -0.351757 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index 0bff2ed779..230b7530ea 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -106.6266435100431 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.504141 + - - -1.105637 + - 0.0 + - -0.290859 + - - 1.105637 + - 0.0 + - -0.290859 + - - 0.0 + - -0.912251 + - 1.103106 + - - 0.0 + - 0.912251 + - 1.103106 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 36cb2ba68b..0c9606b8c9 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 94.41282553951451 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.107934 + - - -0.996267 + - 0.0 + - -0.304452 + - - 0.996267 + - 0.0 + - -0.304452 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index ad649c54c0..a2dd7c4651 100644 --- a/input/reference_sets/main/Methyleneamidogen anion.yml +++ b/input/reference_sets/main/Methyleneamidogen anion.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.347444518098136 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.535903 + - - 0.0 + - 0.0 + - -0.701669 + - - 0.935604 + - 0.0 + - 1.111163 + - - -0.935604 + - 0.0 + - 1.111163 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index 05d429c96d..17d587bd0b 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.69846550618577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.49827 + - - 0.0 + - 0.0 + - -0.739309 + - - 0.935595 + - 0.0 + - 1.073537 + - - -0.935595 + - 0.0 + - 1.073537 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 35d8da0a53..f9f692d1c1 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 144.34646530468376 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.146877 + - - 0.0 + - 0.0 + - -0.946911 + isotopes: + - 12 + - 1 + symbols: + - C + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index 4a435bbcf3..710b991d12 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 263.38735055578707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6e-05 + - 8.8e-05 + - 0.0 + - - 0.075632 + - 1.076381 + - 0.0 + - - -0.969897 + - -0.472544 + - 0.0 + - - 0.894326 + - -0.603504 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index aae16e791b..a6f42140c6 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.880135954307462 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.037818 + - -0.215347 + - -2.0e-06 + - - -0.059726 + - 0.614893 + - -5.0e-06 + - - -1.236925 + - -0.28298 + - 8.0e-06 + - - 1.059376 + - -0.876824 + - -0.888317 + - - 1.950702 + - 0.410991 + - -1.2e-05 + - - 1.059384 + - -0.876807 + - 0.888325 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index b278e02b78..e901cab7f7 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.240855357567317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.089765 + - -0.183509 + - -1.8e-05 + - - -0.160322 + - 0.543101 + - -7.6e-05 + - - -1.189205 + - -0.275803 + - 9.8e-05 + - - 1.142999 + - -0.799633 + - 0.8961 + - - 1.142748 + - -0.80021 + - -0.895751 + - - 1.868442 + - 0.576489 + - -0.000365 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 44a0c41fb7..5226207f24 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.07203362886966 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.770719 + - -0.296715 + - 0.178024 + - - -0.510633 + - 0.166036 + - -0.502544 + - - 1.090931 + - -0.532774 + - 0.050861 + - - 0.381052 + - 1.145403 + - 0.153142 + - - -1.622861 + - -0.367578 + - 1.255975 + - - -2.584139 + - 0.408637 + - -0.01746 + - - -2.078096 + - -1.276635 + - -0.188818 + - - -0.57477 + - 0.240024 + - -1.582807 + - - 0.873598 + - 1.893329 + - -0.455272 + - - 0.120057 + - 1.471504 + - 1.152896 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index 57d39d74db..a4c0a468a9 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -72.84093781942978 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.072038 + - 0.604 + - 0.0 + - - -8.0e-06 + - 2.0e-05 + - 0.0 + - - -1.059115 + - 0.62639 + - 0.0 + - - -0.012916 + - -1.230404 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index 1652c0f28f..258a8ffedf 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,S} {3,D} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.72085830342808 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.119256 + - 0.570625 + - 0.0 + - - -0.152715 + - -0.040062 + - 0.0 + - - -0.151924 + - -1.246972 + - 0.0 + - - -1.059991 + - 0.732045 + - 0.0 + - - 1.728413 + - -0.18802 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index 5db7ba4933..e75f719e13 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u1 p1 c0 {2,D} 2 O u0 p2 c0 {1,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.984221507488304 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.610516 + - - 0.0 + - 0.0 + - -0.534412 + isotopes: + - 14 + - 16 + symbols: + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index f6638e0db1..c6fc24ba1e 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u1 p0 c0 {1,T} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 111.59522220701085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.625682 + - - 0.0 + - 0.0 + - -0.536542 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 0fe033c576..9404542614 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.43539891301338 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.461146 + - - -1.068685 + - 0.0 + - -0.201972 + - - 1.068685 + - 0.0 + - -0.201972 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 733a75521e..d8521a3220 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.57299685541189 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.285216 + - -1.081408 + - 1.8e-05 + - - 1.718417 + - -1.0e-06 + - 3.0e-06 + - - 2.285217 + - 1.081405 + - -1.7e-05 + - - 0.243327 + - -1.0e-06 + - -1.0e-06 + - - -0.426362 + - -1.214708 + - 2.5e-05 + - - -1.81369 + - -1.206736 + - 2.6e-05 + - - -2.505919 + - 1.0e-06 + - 0.0 + - - -1.813689 + - 1.206737 + - -2.7e-05 + - - -0.426361 + - 1.214707 + - -2.7e-05 + - - 0.138271 + - -2.134359 + - 4.5e-05 + - - -2.354173 + - -2.143619 + - 4.7e-05 + - - -3.588039 + - 1.0e-06 + - 1.0e-06 + - - -2.35417 + - 2.143621 + - -4.6e-05 + - - 0.138273 + - 2.134358 + - -4.6e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index da472d2dc3..060444eaf2 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.658247923690256 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.320865 + - - -1.097641 + - 0.0 + - -0.140394 + - - 1.097641 + - 0.0 + - -0.140394 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 425771fb00..a9976fed8b 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.089136948979416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.320261 + - 0.000307 + - -0.003725 + - - 0.177321 + - -3.0e-06 + - -0.009387 + - - 0.732705 + - 1.083425 + - 0.002869 + - - 0.732087 + - -1.083751 + - 0.002796 + - - -1.659339 + - -0.902541 + - -0.499861 + - - -1.625706 + - -0.00251 + - 1.040987 + - - -1.659079 + - 0.905787 + - -0.495178 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index bf6095f7a9..e771b561d9 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p0 c+1 {1,D} {2,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 231.3907909827036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.11537 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.11537 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index 259cc22755..010c7af22e 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.772641868319733 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.613257 + - -1.065592 + - 0.0 + - - -0.001996 + - 4.7e-05 + - 0.0 + - - 0.613091 + - 1.065704 + - 0.0 + - - -1.232506 + - -0.000174 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index 0c5843c006..dada7ae845 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.495502822674817 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.087759 + - -0.060954 + - 0.0 + - - -0.813734 + - 0.522694 + - 0.0 + - - -1.556652 + - -0.326657 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index 13d9d60ec8..91cd788223 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.11003864424892 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.556082 + - 0.158286 + - 0.0 + - - -0.624396 + - -0.038361 + - 0.0 + - - 1.061886 + - -0.778747 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index 311276ae0d..9e767453c2 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p1 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.61296691818712 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.170765 + - -0.521542 + - 0.0 + - - -1.061372 + - 0.247766 + - 0.0 + - - 1.082823 + - 0.073024 + - 0.0 + - - 0.926312 + - 1.041517 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index d9f90ca3fe..cbcd89d73d 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p0 c+1 {1,D} {3,D} 3 N u0 p2 c-1 {2,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.36405341326013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.194251 + - - 0.0 + - 0.0 + - 0.073286 + - - 0.0 + - 0.0 + - -1.10934 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index d2f721968e..cbbaba2ad6 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.977828550450663 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.537373 + - -0.041778 + - 0.0 + - - 0.735245 + - 0.010709 + - 0.0 + - - -1.041668 + - 0.071219 + - -0.874494 + - - -1.041668 + - 0.071219 + - 0.874494 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index 5cf33d8dad..1be3930284 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.169101994129896 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.287427 + - -3.0e-06 + - 0.0 + - - -0.60301 + - 1.0e-06 + - 0.0 + - - -1.080148 + - 1.085014 + - 0.0 + - - -1.080153 + - -1.085011 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index a6a162fcf1..8cb96fb38f 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 S u0 p2 c0 {6,S} {8,S} 8 S u0 p2 c0 {1,S} {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.357680147569624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.220905 + - -0.821072 + - 0.497798 + - - 2.151011 + - 0.989838 + - -0.497799 + - - 0.821069 + - 2.220896 + - 0.497804 + - - -0.989835 + - 2.151004 + - -0.497803 + - - -2.220905 + - 0.821072 + - 0.497798 + - - -2.151011 + - -0.989838 + - -0.497799 + - - -0.821069 + - -2.220896 + - 0.497804 + - - 0.989835 + - -2.151004 + - -0.497803 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 2beeec20f5..8d2e095555 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.002135409134915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.34898 + - 0.0 + - 1.705739 + - - 0.694203 + - 0.0 + - 0.533728 + - - 1.395111 + - 0.0 + - -0.657431 + - - 0.694679 + - 0.0 + - -1.859045 + - - -0.694679 + - 0.0 + - -1.859045 + - - -1.395111 + - 0.0 + - -0.657431 + - - -0.694203 + - 0.0 + - 0.533728 + - - -1.34898 + - 0.0 + - 1.705739 + - - 2.476106 + - 0.0 + - -0.627409 + - - 1.239109 + - 0.0 + - -2.793341 + - - -1.239109 + - 0.0 + - -2.793341 + - - -2.476106 + - 0.0 + - -0.627409 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index b631d2b564..b855e50a06 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.435781510850683 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000488 + - -1.069108 + - -0.00317 + - - -1.03779 + - -0.062204 + - -0.001364 + - - -0.000555 + - 1.073888 + - 0.000659 + - - 1.037785 + - -0.061194 + - -0.00135 + - - -1.667111 + - -0.130885 + - -0.892439 + - - -1.667095 + - -0.134066 + - 0.889471 + - - -0.000866 + - 1.7016 + - 0.889273 + - - -0.000856 + - 1.704743 + - -0.885727 + - - 1.667147 + - -0.132444 + - 0.889494 + - - 1.667185 + - -0.129263 + - -0.892416 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index d75d03aca2..eb7dcd8de3 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.5646987769586245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.731335 + - -0.373124 + - -3.4e-05 + - - 5.0e-06 + - 0.853144 + - 2.0e-06 + - - -0.731383 + - -0.373089 + - 1.4e-05 + - - 1.267175 + - -0.592291 + - 0.918338 + - - 1.267115 + - -0.592272 + - -0.918446 + - - -1.267173 + - -0.592231 + - 0.918422 + - - -1.267234 + - -0.592213 + - -0.918362 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index a6e70638e9..8f08b3a945 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.26821363156117 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.253354 + - -0.122901 + - 0.0 + - - -0.023998 + - 0.040801 + - 0.0 + - - -1.194362 + - 0.00145 + - 0.0 + - - 2.124267 + - 0.500563 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index 11a0a6e06b..5f23f57233 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c+1 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 207.08880916461453 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.514216 + - - 0.0 + - 0.0 + - -0.587222 + - - 0.0 + - 0.0 + - 1.610586 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index d2106d9a5e..b448f1d452 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 146.92903895392544 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0e-06 + - -8.5e-05 + - -0.060444 + - - -0.035762 + - -0.946371 + - 0.196322 + - - 0.837335 + - 0.442087 + - 0.196505 + - - -0.801616 + - 0.50396 + - 0.196496 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index 3575aa7f84..87ebac386e 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.298828022027604 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.104711 + - 0.0 + - 0.26575 + - - 0.0 + - 0.0 + - -0.597571 + - - -1.104711 + - 0.0 + - 0.26575 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index 8f6f91689e..0a3bbac0dc 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p1 c+1 {1,S} {3,D} 3 O u0 p2 c0 {2,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.47913033267177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.076159 + - 0.0 + - 0.214284 + - - 0.0 + - 0.0 + - -0.428568 + - - -1.076159 + - 0.0 + - 0.214284 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index a1fe0f5533..42feb345c5 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7830827141201848 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.514742 + - -0.307348 + - -0.121834 + - - 0.488381 + - 0.651242 + - 0.02292 + - - -1.06099 + - -0.126026 + - -0.001104 + - - 1.679534 + - -0.576438 + - 0.798332 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 417d80c70d..629695925c 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p1 c0 {1,S} {3,D} 5 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.0512596803235152 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.293813 + - -0.47409 + - 2.0e-06 + - - 0.53244 + - 0.732557 + - 0.0 + - - -0.834198 + - 0.543975 + - -3.0e-06 + - - -1.177777 + - -0.58673 + - 0.0 + - - 0.582199 + - -1.15406 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index ba0bc1bda9..00fe60b178 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 73.47893203215467 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.17166 + - -0.751497 + - 0.0 + - - 1.195162 + - 0.646651 + - 0.0 + - - 9.4e-05 + - 1.363248 + - 0.0 + - - -1.195073 + - 0.646817 + - 0.0 + - - -1.171766 + - -0.751334 + - 0.0 + - - -0.000108 + - -1.545519 + - 0.0 + - - 2.148478 + - -1.246944 + - 0.0 + - - 2.144442 + - 1.184232 + - 0.0 + - - 0.00017 + - 2.4494 + - 0.0 + - - -2.144279 + - 1.18453 + - 0.0 + - - -2.148652 + - -1.246646 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index ee06a67451..8cf1e5831d 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.349765342357359 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.849388 + - 0.029071 + - 0.0 + - - 1.125965 + - 1.214669 + - 0.0 + - - -0.263681 + - 1.19309 + - 1.0e-06 + - - -0.936198 + - -0.025948 + - 1.0e-06 + - - -0.218808 + - -1.219155 + - 1.0e-06 + - - 1.167808 + - -1.184311 + - 0.0 + - - -2.299733 + - -0.110729 + - 2.0e-06 + - - 2.930726 + - 0.048908 + - -1.0e-06 + - - 1.641768 + - 2.166335 + - 0.0 + - - -0.825091 + - 2.121034 + - 1.0e-06 + - - -0.759336 + - -2.155999 + - 1.0e-06 + - - 1.720769 + - -2.114946 + - 0.0 + - - -2.677813 + - 0.775609 + - 5.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index 64f300839d..985d4b447f 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.740734556845027 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.821492 + - 4.0e-06 + - 0.0 + - - 1.09614 + - 1.196314 + - 0.0 + - - -0.286949 + - 1.208589 + - 0.0 + - - -1.077295 + - -2.0e-06 + - 0.0 + - - -0.286944 + - -1.208591 + - 0.0 + - - 1.096145 + - -1.19631 + - 0.0 + - - -2.341357 + - -5.0e-06 + - 0.0 + - - 2.905158 + - 6.0e-06 + - 0.0 + - - 1.632922 + - 2.142984 + - 0.0 + - - -0.830363 + - 2.148606 + - 0.0 + - - -0.830354 + - -2.14861 + - 0.0 + - - 1.632931 + - -2.142977 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 8c1dd416d6..9266ddc978 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -14,6 +14,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.96553457619342 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.776092 + - 4.0e-06 + - 0.0 + - - 1.081411 + - 1.220223 + - 0.0 + - - -0.289564 + - 1.235245 + - 0.0 + - - -1.04482 + - -3.0e-06 + - 0.0 + - - -0.289558 + - -1.235247 + - 0.0 + - - 1.081418 + - -1.220218 + - 0.0 + - - -2.295525 + - -7.0e-06 + - 0.0 + - - 2.858245 + - 7.0e-06 + - 0.0 + - - 1.637572 + - 2.149067 + - 0.0 + - - -0.85452 + - 2.157912 + - 0.0 + - - -0.854509 + - -2.157918 + - 0.0 + - - 1.637584 + - -2.149059 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 6132e93e79..73a602c3aa 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -13,6 +13,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 94.66141591689329 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.220813 + - -0.769346 + - 0.0 + - - 1.208832 + - 0.629455 + - 0.0 + - - 4.0e-06 + - 1.318089 + - 0.0 + - - -1.208827 + - 0.629462 + - 0.0 + - - -1.220817 + - -0.769339 + - 0.0 + - - -4.0e-06 + - -1.391664 + - 0.0 + - - 2.153566 + - -1.31875 + - 0.0 + - - 2.145709 + - 1.173147 + - 0.0 + - - 8.0e-06 + - 2.400299 + - 0.0 + - - -2.145701 + - 1.17316 + - 0.0 + - - -2.153573 + - -1.318736 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 3d6385a3e2..ef23619536 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {8,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.96673359589802 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.252115 + - 0.261202 + - -0.000385 + - - 1.351301 + - 1.323425 + - -0.000599 + - - -0.013053 + - 1.08561 + - -0.00035 + - - -0.514343 + - -0.222316 + - 0.000122 + - - 0.403602 + - -1.277536 + - 0.000333 + - - 1.772019 + - -1.041534 + - 8.3e-05 + - - -1.948396 + - -0.529915 + - 0.000402 + - - -2.961836 + - 0.334664 + - 0.000253 + - - 3.317583 + - 0.45083 + - -0.000581 + - - 1.717757 + - 2.342113 + - -0.000963 + - - -0.696278 + - 1.924303 + - -0.000522 + - - 0.033756 + - -2.295908 + - 0.000698 + - - 2.462217 + - -1.875417 + - 0.000254 + - - -2.18121 + - -1.590811 + - 0.000769 + - - -3.986252 + - -0.011725 + - 0.000492 + - - -2.815191 + - 1.407176 + - -0.00011 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 1696661c56..bbc09bb4b3 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 284.3032297596444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.265273 + - -0.819239 + - 0.0 + - - 1.209764 + - 0.611142 + - 0.0 + - - 0.000123 + - 1.291867 + - 0.0 + - - -1.209649 + - 0.61137 + - 0.0 + - - -1.26542 + - -0.818996 + - 0.0 + - - -0.000108 + - -1.188911 + - 0.0 + - - 2.179551 + - -1.393853 + - 0.0 + - - 2.168274 + - 1.117327 + - 0.0 + - - 0.000226 + - 2.373165 + - 0.0 + - - -2.168062 + - 1.117739 + - 0.0 + - - -2.179802 + - -1.393446 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index ccdb02123e..892139ac49 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.314754443982565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.498683 + - - 0.0 + - 0.0 + - 1.672047 + - - -1.453084 + - 0.0 + - -0.484233 + - - 1.453084 + - 0.0 + - -0.484233 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 1aa1d2d080..70d069b777 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.1844043827350645 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.376414 + - -0.060606 + - 0.308137 + - - 0.801982 + - 1.178501 + - -0.207124 + - - -0.656674 + - 1.28968 + - 0.226235 + - - -1.450475 + - 0.063877 + - -0.230536 + - - -0.767509 + - -1.22699 + - 0.22614 + - - 0.695322 + - -1.244427 + - -0.207167 + - - 2.365597 + - -0.104168 + - 0.100133 + - - 0.848527 + - 1.229835 + - -1.310267 + - - 1.380399 + - 2.018557 + - 0.182379 + - - -1.094701 + - 2.204374 + - -0.180821 + - - -0.692533 + - 1.364914 + - 1.316784 + - - -2.47522 + - 0.108998 + - 0.145531 + - - -1.5164 + - 0.066811 + - -1.324555 + - - -1.284236 + - -2.099619 + - -0.180968 + - - -0.809897 + - -1.298777 + - 1.316686 + - - 1.197589 + - -2.132074 + - 0.182422 + - - 0.737288 + - -1.299737 + - -1.310312 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 2f9e7be69e..b2f19c0f34 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 139.74105352423507 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.116956 + - -3.0e-06 + - -4.0e-06 + - - -0.203341 + - 0.0 + - -1.0e-06 + - - -1.483557 + - 3.0e-06 + - 2.0e-06 + - - 1.687311 + - 0.925316 + - -6.0e-06 + - - 1.687307 + - -0.925324 + - -6.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index 4d63309407..86f4a8f7d1 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.92989924715322 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.956828 + - -0.029372 + - 0.119684 + - - 0.676257 + - 0.746775 + - -0.15645 + - - -0.563804 + - -0.136189 + - -0.115109 + - - -1.730352 + - 0.520445 + - 0.143533 + - - -0.53017 + - -1.334251 + - -0.317936 + - - 2.047784 + - -0.869347 + - -0.566904 + - - 1.959047 + - -0.431534 + - 1.133556 + - - 2.828848 + - 0.615681 + - 0.004891 + - - 0.71257 + - 1.191288 + - -1.156791 + - - 0.562515 + - 1.57791 + - 0.544927 + - - -2.590533 + - -0.000724 + - 0.1199 + - - -1.763661 + - 1.511898 + - 0.29543 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index a2fba6e07b..e2c95f1428 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.366624230994795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.271079 + - -0.260173 + - -6.3e-05 + - - 0.0 + - 0.585075 + - -2.6e-05 + - - -1.271079 + - -0.260174 + - 7.9e-05 + - - 1.312667 + - -0.905189 + - -0.881387 + - - 1.312786 + - -0.905086 + - 0.881331 + - - 2.167758 + - 0.362508 + - -0.000159 + - - 4.9e-05 + - 1.242647 + - 0.874445 + - - -4.9e-05 + - 1.242576 + - -0.874552 + - - -2.167757 + - 0.362507 + - 0.000122 + - - -1.312784 + - -0.905161 + - -0.88126 + - - -1.312668 + - -0.905115 + - 0.881457 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 3b4dc7927e..587208fdcd 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.486312873899085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.229236 + - -0.161555 + - -4.0e-06 + - - -0.134626 + - 0.452453 + - -1.4e-05 + - - -1.276837 + - -0.222494 + - 1.2e-05 + - - 1.176453 + - -1.25112 + - 6.3e-05 + - - 1.801353 + - 0.154453 + - 0.877173 + - - 1.801314 + - 0.154345 + - -0.877247 + - - -0.168343 + - 1.539023 + - -4.6e-05 + - - -2.234703 + - 0.281569 + - 0.0 + - - -1.294089 + - -1.306873 + - 4.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index bf78b7a262..de5d0199a7 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.37059764406565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.435901 + - -0.50371 + - 0.0 + - - 0.539854 + - 0.724892 + - -0.000228 + - - -0.933888 + - 0.422159 + - 0.000308 + - - -1.410725 + - -0.68291 + - 0.000859 + - - 1.248518 + - -1.121533 + - 0.878232 + - - 1.248011 + - -1.122227 + - -0.877636 + - - 2.487052 + - -0.21405 + - -0.000417 + - - 0.730454 + - 1.367628 + - -0.869084 + - - 0.730949 + - 1.368313 + - 0.868012 + - - -1.592219 + - 1.317816 + - 0.000158 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 255598e720..6ad0215934 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.5098753454683 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.22379 + - -0.240308 + - -0.032118 + - - -0.082518 + - 0.551243 + - 0.033986 + - - -1.298222 + - -0.298798 + - -0.022403 + - - 1.284008 + - -0.959202 + - 0.788142 + - - 2.09061 + - 0.419031 + - 0.036606 + - - 1.295038 + - -0.797212 + - -0.968339 + - - -0.088636 + - 1.148577 + - 0.960742 + - - -0.111352 + - 1.293144 + - -0.772721 + - - -2.266504 + - 0.127931 + - -0.245871 + - - -1.260856 + - -1.338511 + - 0.27568 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index 6e7382105e..50272630f4 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.000637511073352 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.503673 + - 0.099809 + - 0.147741 + - - -0.150308 + - -0.041466 + - -0.485177 + - - 1.040094 + - 0.614685 + - 0.056403 + - - 0.828035 + - -0.7873 + - 0.248924 + - - -1.40913 + - 0.332927 + - 1.208852 + - - -2.072691 + - -0.826845 + - 0.048878 + - - -2.07077 + - 0.897966 + - -0.337131 + - - -0.151477 + - -0.267237 + - -1.549825 + - - 0.948464 + - 1.221915 + - 0.952594 + - - 1.866418 + - 0.872724 + - -0.599135 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index a63349f34b..9dd2c6fd41 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.95383220565934 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.235234 + - -0.000111 + - 0.000116 + - - -0.218862 + - -5.4e-05 + - 3.8e-05 + - - -1.418375 + - -8.0e-06 + - -2.5e-05 + - - 1.624979 + - -0.099887 + - 1.015148 + - - 1.6251 + - 0.928779 + - -0.420974 + - - 1.62504 + - -0.829271 + - -0.593763 + - - -2.48029 + - 3.5e-05 + - -8.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index c16f8546f6..4f501e5005 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 131.47075552160354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.265796 + - -0.027027 + - -0.038186 + - - 0.0 + - 1.0e-06 + - -0.038186 + - - -1.265796 + - 0.027028 + - -0.038186 + - - 2.327401 + - -0.049695 + - -0.038186 + - - -2.327401 + - 0.049696 + - -0.038186 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index 61821687e2..e9616654fa 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.71070190862074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.13939 + - 0.719724 + - 0.0 + - - 0.000248 + - 1.411899 + - 0.0 + - - -1.139152 + - 0.720133 + - 0.0 + - - -1.193403 + - -0.669014 + - 0.0 + - - -0.000255 + - -1.378273 + - 0.0 + - - 1.193142 + - -0.669443 + - 0.0 + - - 2.054134 + - 1.303144 + - 0.0 + - - -2.053686 + - 1.303884 + - 0.0 + - - -2.148561 + - -1.177162 + - 0.0 + - - -0.000451 + - -2.460809 + - 0.0 + - - 2.148122 + - -1.177924 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 59addaf027..671f3a8a7b 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.383195629486925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.00193 + - -1.169816 + - -0.345178 + - - -1.159182 + - -0.447783 + - 0.172594 + - - -0.777561 + - 1.023078 + - -0.057396 + - - 0.774329 + - 1.025587 + - -0.05737 + - - 1.1607 + - -0.444036 + - 0.172605 + - - 0.003507 + - -2.14617 + - -0.077585 + - - -2.067582 + - -0.740958 + - -0.355442 + - - -1.320187 + - -0.62634 + - 1.248423 + - - -1.15807 + - 1.367474 + - -1.018551 + - - -1.196293 + - 1.670072 + - 0.71301 + - - 1.19094 + - 1.673916 + - 0.713064 + - - 1.153755 + - 1.371233 + - -1.018505 + - - 1.322277 + - -0.622084 + - 1.248433 + - - 2.070046 + - -0.734268 + - -0.35543 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index f0a439d085..c73ddd515c 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.97151045327666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.285358 + - -0.579838 + - 0.619007 + - - -1.607835 + - 0.167413 + - -0.519862 + - - -0.087235 + - 1.031457 + - -0.01506 + - - 1.079095 + - -0.316306 + - -0.083118 + - - 2.475816 + - 0.079189 + - 0.33145 + - - 0.782118 + - -1.433283 + - -0.425867 + - - -3.200553 + - -1.056612 + - 0.259865 + - - -2.549217 + - 0.095935 + - 1.43332 + - - -1.630321 + - -1.356928 + - 1.010646 + - - -1.32675 + - -0.5106 + - -1.324506 + - - -2.252378 + - 0.944514 + - -0.93128 + - - 2.566121 + - 1.145932 + - 0.529519 + - - 3.169837 + - -0.210319 + - -0.458392 + - - 2.740269 + - -0.478887 + - 1.231295 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index 5ab077e64b..5a58236c71 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.67294097828397 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.614687 + - -1.280239 + - 0.760099 + - - 1.317574 + - -0.174847 + - -0.244775 + - - 2.51174 + - 0.743446 + - -0.479923 + - - -0.101911 + - 0.85386 + - 0.299731 + - - -1.469103 + - -0.193067 + - -0.158153 + - - -1.338616 + - -1.26208 + - -0.701089 + - - -2.814679 + - 0.390921 + - 0.201489 + - - 0.750364 + - -1.928035 + - 0.8949 + - - 2.445433 + - -1.892609 + - 0.399623 + - - 1.895489 + - -0.861187 + - 1.728174 + - - 0.99203 + - -0.618782 + - -1.185613 + - - 2.815935 + - 1.243026 + - 0.442299 + - - 3.360139 + - 0.153947 + - -0.833655 + - - 2.29032 + - 1.507221 + - -1.225555 + - - -3.289511 + - -0.262546 + - 0.935442 + - - -2.737643 + - 1.396717 + - 0.611004 + - - -3.440466 + - 0.402082 + - -0.691618 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index dd4b04df3f..218dae725c 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -176.5666272190128 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.683709 + - -0.203749 + - 0.480794 + - - -1.533609 + - -0.079338 + - -0.215593 + - - -1.248904 + - -0.796236 + - -1.138899 + - - -0.699126 + - 1.070046 + - 0.291996 + - - 0.698466 + - 1.067872 + - -0.300805 + - - 1.533319 + - -0.077101 + - 0.216071 + - - 1.249061 + - -0.786292 + - 1.145447 + - - 2.683196 + - -0.207138 + - -0.479651 + - - -3.170734 + - -0.949283 + - 0.095887 + - - -1.223639 + - 1.993183 + - 0.032619 + - - -0.6694 + - 1.019343 + - 1.380248 + - - 1.222679 + - 1.99323 + - -0.048826 + - - 0.668786 + - 1.008419 + - -1.38861 + - - 3.170495 + - -0.949327 + - -0.08867 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index f9e5559b9a..81888ed53e 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.86455758280313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.959289 + - -0.205581 + - 8.6e-05 + - - 1.871719 + - 0.165779 + - 8.7e-05 + - - 0.481728 + - 0.603292 + - 8.8e-05 + - - -0.481726 + - -0.603287 + - 8.0e-05 + - - -1.871717 + - -0.165775 + - 8.3e-05 + - - -2.959286 + - 0.205586 + - 8.6e-05 + - - 0.303948 + - 1.225545 + - -0.878487 + - - 0.303946 + - 1.225535 + - 0.87867 + - - -0.303945 + - -1.225541 + - 0.878655 + - - -0.303945 + - -1.22553 + - -0.878502 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 7c7eed70e9..9af420fd47 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.66337512651929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.081476 + - - 0.0 + - 0.0 + - -1.265847 + isotopes: + - 32 + - 1 + symbols: + - S + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index c62b816dee..4ae6dcf427 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 F u0 p3 c0 {1,S} 7 F u0 p3 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -281.52132439532915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.550161 + - -1.238602 + - 0.808984 + - - -1.450217 + - 0.622124 + - -0.033735 + - - 0.292379 + - 0.755048 + - 1.35487 + - - 1.450217 + - -0.622124 + - 0.033735 + - - -0.292379 + - -0.755048 + - -1.35487 + - - 0.550161 + - 1.238602 + - -0.808984 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index 68faec9811..4855519632 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.458996544133186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.238673 + - 0.0 + - 0.36444 + - - 0.0 + - 0.0 + - -0.367077 + - - -1.238673 + - 0.0 + - 0.36444 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 0367923b25..112fd27fab 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.940928703140868 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.49836 + - - 0.0 + - 0.0 + - -0.991556 + isotopes: + - 32 + - 16 + symbols: + - S + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index b638594594..fc0bdeb9f7 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,D} 4 O u0 p2 c0 {1,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -81.52206473120852 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.0e-05 + - - 0.0 + - 0.0 + - -1.426635 + - - -1.235494 + - 0.0 + - 0.713294 + - - 1.235494 + - 0.0 + - 0.713294 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index 54a79a7e62..b8a47dde22 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -155.65288573973882 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.044746 + - -0.666431 + - 0.834911 + - - -1.0e-06 + - 7.0e-06 + - -0.168178 + - - -0.634027 + - 1.083429 + - -0.835013 + - - 1.044756 + - 0.666359 + - 0.834955 + - - 0.634019 + - -1.083357 + - -0.835114 + - - -1.686715 + - 0.003671 + - 1.117064 + - - 1.686728 + - -0.003767 + - 1.117043 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 5f301576db..5d51c373f9 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 O u0 p2 c0 {3,D} 5 O u0 p2 c0 {3,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -76.44140822777098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-06 + - -1.185072 + - -1.249931 + - - -1.0e-06 + - -0.50743 + - -1.0e-06 + - - -1.570997 + - 0.801998 + - 1.0e-06 + - - 1.570999 + - 0.801994 + - 2.0e-06 + - - -2.0e-06 + - -1.185077 + - 1.249926 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index 3737e99049..2e1e7ea5da 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 Cl u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.650827240619915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-06 + - 4.6e-05 + - 3.3e-05 + - - 0.616856 + - -1.207045 + - 1.152782 + - - -1.374431 + - 0.865851 + - 0.726477 + - - 1.291289 + - 1.159891 + - -0.392044 + - - -0.533752 + - -0.818431 + - -1.487116 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index fb4be92ca3..c733797346 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 C u0 p0 c0 {1,S} {2,S} {6,D} 6 C u0 p0 c0 {3,S} {4,S} {5,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -157.08122917534047 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.660447 + - 3.0e-06 + - 0.0 + - - -0.660425 + - 1.4e-05 + - 0.0 + - - -1.386718 + - -1.100954 + - 0.0 + - - -1.386701 + - 1.100994 + - 0.0 + - - 1.386723 + - -1.100976 + - 0.0 + - - 1.38674 + - 1.100972 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 39a42a9b18..8bea66f7a7 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -218.3937593274009 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.0e-06 + - -2.0e-06 + - -4.0e-06 + - - -0.163929 + - 0.27497 + - -1.286815 + - - -0.930301 + - 0.626056 + - 0.707783 + - - -0.106116 + - -1.308127 + - 0.189489 + - - 1.200358 + - 0.407101 + - 0.389558 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 09de9a05f0..3291ad4147 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.42636537962809934 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.266612 + - -0.128063 + - 0.220329 + - - -0.881647 + - -0.226838 + - -0.398122 + - - -0.033856 + - -1.379543 + - 0.137374 + - - 1.423457 + - -1.058428 + - -0.177459 + - - 1.664089 + - 0.375556 + - 0.293097 + - - 0.118178 + - 1.297132 + - -0.076481 + - - -2.843024 + - -1.03088 + - 0.000398 + - - -2.196971 + - -0.014234 + - 1.303215 + - - -2.820368 + - 0.72483 + - -0.174315 + - - -0.976314 + - -0.323136 + - -1.481995 + - - -0.171389 + - -1.453259 + - 1.220413 + - - -0.352164 + - -2.328394 + - -0.301369 + - - 2.113314 + - -1.752454 + - 0.307523 + - - 1.590373 + - -1.124664 + - -1.255411 + - - 2.49702 + - 0.85176 + - -0.221287 + - - 1.853081 + - 0.411805 + - 1.366248 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index bbabe59524..4fa47307db 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.90823659363014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.180873 + - -0.765729 + - 0.203026 + - - 1.252042 + - 0.695971 + - -0.222324 + - - -0.003357 + - 1.442678 + - 0.233171 + - - -1.255291 + - 0.690143 + - -0.222267 + - - -1.177309 + - -0.771211 + - 0.20308 + - - 0.003237 + - -1.399012 + - -0.276878 + - - 2.017133 + - -1.33898 + - -0.197656 + - - 1.214014 + - -0.836967 + - 1.301326 + - - 2.153283 + - 1.15485 + - 0.193046 + - - 1.334895 + - 0.741626 + - -1.312207 + - - -0.005744 + - 2.465494 + - -0.14949 + - - -0.003499 + - 1.514412 + - 1.326628 + - - -2.158638 + - 1.144826 + - 0.193144 + - - -1.338406 + - 0.735412 + - -1.312147 + - - -2.010912 + - -1.348344 + - -0.197565 + - - -1.210068 + - -0.842603 + - 1.301381 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index 19265ec02b..5d074cfa89 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.04189657968382922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.709311 + - 2.7e-05 + - -0.164453 + - - 0.980039 + - 1.277556 + - 0.256082 + - - -0.423001 + - 1.37449 + - -0.333147 + - - -1.501264 + - -2.1e-05 + - 0.182123 + - - -0.422961 + - -1.374497 + - -0.333156 + - - 0.980077 + - -1.277526 + - 0.256074 + - - 2.716602 + - 4.0e-05 + - 0.258441 + - - 1.830538 + - 3.2e-05 + - -1.253939 + - - 0.9122 + - 1.320207 + - 1.346606 + - - 1.558785 + - 2.149409 + - -0.064894 + - - -0.379497 + - 1.399261 + - -1.425466 + - - -0.928228 + - 2.282354 + - -0.002704 + - - -0.928161 + - -2.282378 + - -0.002718 + - - -0.379456 + - -1.39926 + - -1.425475 + - - 0.912239 + - -1.320185 + - 1.346598 + - - 1.558848 + - -2.14936 + - -0.064908 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index ec4dcb6706..63ae3644e5 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.8950757250166004 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.470942 + - 0.194489 + - 0.049801 + - - -1.013264 + - 0.007495 + - -0.355352 + - - -0.123982 + - 1.17101 + - 0.089212 + - - 1.609081 + - 0.569445 + - 0.031363 + - - 1.116324 + - -1.199141 + - -0.106302 + - - -0.369517 + - -1.250654 + - 0.2312 + - - -2.566333 + - 0.249899 + - 1.137136 + - - -2.885133 + - 1.113085 + - -0.370115 + - - -3.085322 + - -0.637923 + - -0.298852 + - - -0.953138 + - -0.06221 + - -1.446888 + - - -0.223804 + - 2.038683 + - -0.561485 + - - -0.368246 + - 1.473525 + - 1.109155 + - - 1.303532 + - -1.542266 + - -1.124016 + - - 1.723866 + - -1.791076 + - 0.575911 + - - -0.504828 + - -1.249438 + - 1.316855 + - - -0.832209 + - -2.160401 + - -0.158724 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index acbea99df3..0e92e597f8 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.959146676855212 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.003307 + - -1.249319 + - -0.005185 + - - -1.167058 + - -0.426232 + - 0.127654 + - - -0.729408 + - 0.993488 + - -0.225698 + - - 0.733389 + - 0.988831 + - 0.22721 + - - 1.164328 + - -0.431052 + - -0.133655 + - - -1.532021 + - -0.481219 + - 1.160111 + - - -1.945433 + - -0.813458 + - -0.532492 + - - -1.333703 + - 1.754969 + - 0.266836 + - - -0.791163 + - 1.154244 + - -1.304358 + - - 1.341283 + - 1.750043 + - -0.261294 + - - 0.795888 + - 1.143585 + - 1.306705 + - - 1.940845 + - -0.825445 + - 0.524435 + - - 1.529058 + - -0.482298 + - -1.166386 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 3f8a9b7195..56c2602efd 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.992408799970917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.27532 + - -0.713113 + - 0.273811 + - - 1.275357 + - 0.713107 + - -0.273776 + - - -0.0567 + - 1.33771 + - 0.13518 + - - -1.312938 + - 1.6e-05 + - -0.000101 + - - -0.056706 + - -1.337695 + - -0.135272 + - - 1.35002 + - -0.687492 + - 1.36386 + - - 2.116701 + - -1.29816 + - -0.103612 + - - 2.11671 + - 1.298141 + - 0.103727 + - - 1.350159 + - 0.687485 + - -1.363818 + - - -0.026078 + - 1.694945 + - 1.164816 + - - -0.348012 + - 2.164161 + - -0.510656 + - - -0.348091 + - -2.164146 + - 0.510533 + - - -0.025993 + - -1.694926 + - -1.164907 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index e687725658..e9be6e38c6 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.36764465588193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.413504 + - -0.211751 + - 0.370524 + - - 1.154909 + - 0.437157 + - 0.049101 + - - 1.302903 + - 1.660278 + - -0.730929 + - - 8.0e-06 + - -0.301313 + - -7.9e-05 + - - 5.0e-06 + - -1.972799 + - -0.000174 + - - -1.154895 + - 0.437168 + - -0.049175 + - - -2.413484 + - -0.21171 + - -0.370684 + - - -1.302909 + - 1.660141 + - 0.731084 + - - 3.11668 + - 0.553109 + - 0.704781 + - - 2.835119 + - -0.731761 + - -0.495916 + - - 2.264202 + - -0.941505 + - 1.160471 + - - 2.074812 + - 1.513269 + - -1.492569 + - - 1.599129 + - 2.505948 + - -0.104555 + - - 0.37218 + - 1.901966 + - -1.234043 + - - -2.835089 + - -0.73185 + - 0.495683 + - - -3.116669 + - 0.55319 + - -0.704828 + - - -2.264177 + - -0.941348 + - -1.160738 + - - -0.372173 + - 1.901788 + - 1.234193 + - - -2.07477 + - 1.51296 + - 1.49274 + - - -1.599209 + - 2.505906 + - 0.104872 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index 8ad151867a..05cc676822 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.83922920156459 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.099632 + - -0.042434 + - 0.0 + - - -0.339563 + - 0.127467 + - -1.148261 + - - -1.327377 + - -0.149576 + - 0.0 + - - -0.339563 + - 0.127467 + - 1.148261 + - - -0.404413 + - 1.140265 + - -1.544636 + - - -0.339603 + - -0.585237 + - -1.96975 + - - -1.628598 + - -1.19679 + - 0.0 + - - -2.227351 + - 0.467679 + - 0.0 + - - -0.404413 + - 1.140265 + - 1.544636 + - - -0.339603 + - -0.585237 + - 1.96975 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 4eb566fcd1..743de519ba 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.98605229637548 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.802691 + - -0.739546 + - -4.5e-05 + - - 0.802904 + - 0.739363 + - -2.3e-05 + - - -0.862362 + - 0.000149 + - 0.00013 + - - 1.07974 + - -1.251781 + - 0.912328 + - - 1.07956 + - -1.251753 + - -0.912489 + - - 1.079922 + - 1.251517 + - -0.912451 + - - 1.080101 + - 1.25149 + - 0.912366 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index bc1ba1ab75..04318328a3 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.884739709264574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.232751 + - -1.102103 + - 0.001107 + - - 0.273837 + - 0.059493 + - 0.014549 + - - -1.36477 + - -0.118805 + - 0.058514 + - - 0.867891 + - 1.26612 + - -0.020744 + - - 1.956797 + - -1.011816 + - 0.815757 + - - 1.789977 + - -1.115784 + - -0.939951 + - - 0.692891 + - -2.036786 + - 0.10438 + - - 0.295665 + - 2.09403 + - -0.023246 + - - 1.868827 + - 1.365591 + - -0.04657 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index a9b3fe2e51..472abe460c 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.60630416353559 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.191555 + - 1.0e-06 + - 0.0 + - - -0.003225 + - 1.234848 + - 0.0 + - - -1.263894 + - 0.711126 + - 0.0 + - - -1.263893 + - -0.711129 + - 0.0 + - - -0.003223 + - -1.234848 + - 0.0 + - - 0.287475 + - 2.272257 + - 0.0 + - - -2.159264 + - 1.315606 + - 0.0 + - - -2.159262 + - -1.31561 + - 0.0 + - - 0.28748 + - -2.272256 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 5afeae6a12..db28c22921 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.7964299436477074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.047473 + - -1.144468 + - 0.055187 + - - -0.313059 + - 0.0 + - 1.0e-06 + - - -1.047491 + - 1.144457 + - -0.055197 + - - 1.349158 + - 1.4e-05 + - 3.0e-06 + - - -2.000718 + - -1.150416 + - -0.271887 + - - -0.52964 + - -2.000897 + - -0.039362 + - - -2.000739 + - 1.150391 + - 0.271868 + - - -0.529673 + - 2.000895 + - 0.039352 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index f757e7b20c..39432d15aa 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.043735087755856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.896793 + - 0.004418 + - 0.000124 + - - 1.190601 + - 1.203006 + - 1.3e-05 + - - -0.197258 + - 1.194942 + - -0.000148 + - - -0.909556 + - -0.006129 + - -0.000173 + - - -0.189774 + - -1.19909 + - -0.000116 + - - 1.201207 + - -1.197075 + - 4.4e-05 + - - -2.414379 + - -0.002957 + - 0.000122 + - - 2.97907 + - 0.009088 + - 0.000206 + - - 1.723192 + - 2.145684 + - -3.0e-06 + - - -0.738837 + - 2.133949 + - -0.000293 + - - -0.724261 + - -2.14163 + - -0.000232 + - - 1.739848 + - -2.136271 + - 5.1e-05 + - - -2.80806 + - 0.516731 + - -0.876577 + - - -2.812609 + - -1.017476 + - -0.004542 + - - -2.807633 + - 0.50831 + - 0.881993 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 483ec225b8..29310ca70a 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 Cl u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.73343840322209 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.5e-05 + - 0.000101 + - -0.259211 + - - 0.084793 + - -1.687923 + - 0.034502 + - - -1.504274 + - 0.770668 + - 0.034618 + - - 1.419453 + - 0.917525 + - 0.034605 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index c1c4a515c2..eb17a215c1 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 F u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -111.71662165239067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-06 + - -1.2e-05 + - 0.325196 + - - 1.10017 + - -0.614168 + - -0.07213 + - - -0.018156 + - 1.25986 + - -0.072109 + - - -1.081998 + - -0.645687 + - -0.072104 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index 53b50f1403..4e3028c5a1 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.5090123808455354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.737543 + - 1.172848 + - -0.064625 + - - 3.0e-06 + - 9.3e-05 + - 0.364655 + - - -1.384378 + - 0.052263 + - -0.064756 + - - 0.647014 + - -1.225035 + - -0.064429 + - - 0.259738 + - 2.073784 + - 0.323416 + - - 1.756317 + - 1.132815 + - 0.324035 + - - 0.794889 + - 1.263335 + - -1.164936 + - - -1.925738 + - -0.811776 + - 0.323722 + - - -1.491372 + - 0.056059 + - -1.165078 + - - -1.859071 + - 0.954803 + - 0.323358 + - - 0.697125 + - -1.319936 + - -1.164735 + - - 0.1028 + - -2.087316 + - 0.323973 + - - 1.666007 + - -1.261711 + - 0.323972 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index 09910a09ad..a2698411a2 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.461500532568385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.95465 + - -0.814727 + - -0.382925 + - - -0.734037 + - 0.018929 + - -0.670351 + - - 0.586279 + - -0.213506 + - -0.034431 + - - -0.253528 + - 1.342323 + - 0.510045 + - - 0.743096 + - -1.293452 + - 1.011239 + - - 1.814609 + - -0.01721 + - -0.89489 + - - -2.857187 + - -0.275531 + - -0.672955 + - - -2.038898 + - -1.062585 + - 0.672973 + - - -1.919733 + - -1.74524 + - -0.958024 + - - -0.676499 + - 0.360629 + - -1.699731 + - - 1.614027 + - -1.087984 + - 1.635183 + - - 0.900706 + - -2.262159 + - 0.52612 + - - -0.124624 + - -1.367058 + - 1.661265 + - - 1.659381 + - 0.771219 + - -1.629857 + - - 2.677288 + - 0.251046 + - -0.283003 + - - 2.052809 + - -0.946566 + - -1.422275 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index b3bd1c2860..069a46aac1 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.25946788540628 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.145944 + - -0.240478 + - 0.115741 + - - 1.0e-06 + - 0.598838 + - 1.0e-05 + - - -1.145937 + - -0.240479 + - -0.115747 + - - 1.321714 + - -0.472615 + - -0.811354 + - - -1.321706 + - -0.472647 + - 0.811341 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index 0d8875d49c..dd2b050beb 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u1 p2 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.751890092473714 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.167705 + - -0.120148 + - -9.0e-06 + - - -0.182794 + - 0.54233 + - 8.0e-06 + - - -1.121768 + - -0.281357 + - -5.0e-06 + - - 0.891742 + - -1.055944 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index a707e9f137..07d0004238 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 O u0 p2 c0 {4,D} 6 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.19090820435509 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.176548 + - -0.170051 + - 0.0 + - - -0.101043 + - 0.349823 + - 0.0 + - - -1.224757 + - -0.227212 + - 0.0 + - - 2.034348 + - 0.494673 + - 0.0 + - - 1.350812 + - -1.242831 + - 0.0 + - - -0.105168 + - 1.478727 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index d31100c62d..a0678198c7 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.406225952222483 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.162628 + - -0.170464 + - 0.0 + - - -0.13512 + - 0.405295 + - 0.0 + - - -1.168512 + - -0.265501 + - 0.0 + - - 2.049496 + - 0.449525 + - 0.0 + - - 1.265155 + - -1.247692 + - 0.0 + - - -0.190984 + - 1.508487 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index a907c3d161..eb2e61e660 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.97485628356863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.57256 + - -0.02903 + - 0.0 + - - -0.759915 + - 0.196494 + - 0.0 + - - 1.296718 + - 0.79991 + - 0.0 + - - 1.082998 + - -1.01467 + - 0.0 + - - -1.277373 + - -0.796494 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index ad92a0bd31..8b78d2ab4f 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.2343429772231 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.096597 + - -0.31504 + - 0.0 + - - 1.078284 + - 0.523819 + - 0.0 + - - -0.73858 + - -0.036215 + - 0.0 + - - 1.967041 + - -1.388385 + - 0.0 + - - 3.107355 + - 0.074142 + - 0.0 + - - 1.174067 + - 1.599298 + - 0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index a64176b226..70d42562db 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.518606233301815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.645781 + - -0.276953 + - 0.000109 + - - 0.579047 + - 0.501458 + - 8.4e-05 + - - -1.049209 + - -0.105334 + - -0.000239 + - - 1.572887 + - -1.355592 + - -7.2e-05 + - - 2.631363 + - 0.169453 + - 0.000314 + - - 0.620168 + - 1.581145 + - 0.000259 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index ab7f58ad46..b2ef83e497 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.196676761468528 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.159705 + - 0.205942 + - 0.199564 + - - -0.933626 + - 0.217143 + - -0.297461 + - - -0.039173 + - -0.783735 + - -0.026129 + - - 1.289913 + - -0.47896 + - 0.013669 + - - 1.834864 + - 0.725901 + - 0.132293 + - - -2.865051 + - 0.968199 + - -0.095666 + - - -2.482496 + - -0.561911 + - 0.888894 + - - -0.569489 + - 0.97435 + - -0.983552 + - - 1.878365 + - -1.384418 + - -0.050323 + - - 2.910837 + - 0.81388 + - 0.142838 + - - 1.25298 + - 1.629564 + - 0.239921 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index d18518db8e..f600bc5ba9 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.48502894931604 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.174321 + - -0.200197 + - 0.0 + - - 0.019781 + - 0.434228 + - 0.0 + - - -1.158182 + - -0.220116 + - 0.0 + - - 1.227243 + - -1.279886 + - 0.0 + - - 2.09193 + - 0.369037 + - 0.0 + - - -0.117813 + - 1.507714 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index b7f77f9afc..a85a5f8777 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 73.65715296678808 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.584154 + - -0.029932 + - 0.0 + - - -0.705657 + - 0.143446 + - 0.0 + - - 1.281803 + - 0.80314 + - 0.0 + - - 1.031687 + - -1.026225 + - 0.0 + - - -1.602527 + - -0.455735 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index bead556885..ee768ea34d 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 103.63625890622266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.81981 + - -8.0e-06 + - 0.0 + - - -0.471033 + - 4.0e-06 + - 0.0 + - - -1.022249 + - 0.937307 + - 0.0 + - - -1.022267 + - -0.937288 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 0d935b3dc5..a70a440b2f 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.57102838397266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.116215 + - - -0.765011 + - 0.0 + - -0.468234 + - - 0.765011 + - 0.0 + - -0.468234 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index 9af4ff257e..b91565d40e 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.97279891839599 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.662352 + - 0.0 + - 0.960639 + - - -1.650299 + - 0.0 + - -0.448114 + - - 0.662352 + - 0.0 + - 0.960639 + - - 1.650299 + - 0.0 + - -0.448114 + - - -1.211791 + - 0.0 + - 1.890523 + - - 1.211791 + - 0.0 + - 1.890523 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 48aef21920..aa50ee37a1 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.577871335776175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.662577 + - -1.301142 + - -0.056454 + - - -0.662689 + - -1.301091 + - 0.056396 + - - -1.491288 + - -0.047714 + - 0.107685 + - - -0.693391 + - 1.185919 + - -0.320915 + - - 0.69348 + - 1.185846 + - 0.320972 + - - 1.491276 + - -0.047828 + - -0.107696 + - - 1.192362 + - -2.246558 + - -0.112634 + - - -1.192549 + - -2.246466 + - 0.112544 + - - -2.374293 + - -0.166112 + - -0.527529 + - - -1.878319 + - 0.090261 + - 1.125224 + - - -1.238473 + - 2.096563 + - -0.063111 + - - -0.582133 + - 1.180572 + - -1.410056 + - - 0.582223 + - 1.180448 + - 1.410112 + - - 1.238635 + - 2.09646 + - 0.063217 + - - 1.878303 + - 0.090165 + - -1.125234 + - - 2.374281 + - -0.166325 + - 0.5275 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index cfb87dd1db..76f2af0b19 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.30791864854355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.082605 + - -0.030757 + - 0.061666 + - - -0.890252 + - -0.003296 + - -0.008414 + - - -0.130152 + - -1.131918 + - 0.037114 + - - 1.266786 + - -0.819544 + - -0.129688 + - - 1.399603 + - 0.6662 + - 0.216374 + - - 0.022185 + - 1.203353 + - -0.164033 + - - 1.832498 + - -1.478755 + - 0.525118 + - - 1.542077 + - -1.025665 + - -1.16702 + - - 2.221851 + - 1.140916 + - -0.316275 + - - 1.572442 + - 0.788151 + - 1.286566 + - - -0.023029 + - 1.519122 + - -1.209768 + - - -0.33843 + - 2.027773 + - 0.446207 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 6f5d9fc71d..c2bd2314a3 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.14824190203161 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.944766 + - 1.106487 + - -0.097173 + - - -8.9e-05 + - -6.6e-05 + - 0.372148 + - - 1.430636 + - 0.264795 + - -0.096954 + - - -0.485992 + - -1.371531 + - -0.097006 + - - -1.962679 + - 0.93853 + - 0.261078 + - - -0.619125 + - 2.085464 + - 0.260968 + - - -0.978768 + - 1.146222 + - -1.189779 + - - -0.00016 + - -1.5e-05 + - 1.468331 + - - 2.115599 + - -0.506705 + - 0.261256 + - - 1.794064 + - 1.23031 + - 0.261377 + - - 1.482226 + - 0.27442 + - -1.18955 + - - -1.496568 + - -1.579062 + - 0.261275 + - - 0.168538 + - -2.169001 + - 0.261227 + - - -0.503529 + - -1.420942 + - -1.1896 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index c03b01d9d0..70f5e9e58b 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.1566629973469 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.266139 + - 0.678108 + - 0.10262 + - - 0.0 + - -0.060121 + - -0.346689 + - - 1.266209 + - 0.677986 + - 0.102583 + - - -7.2e-05 + - -1.478253 + - 0.10244 + - - -1.285378 + - 1.695926 + - -0.291875 + - - -2.16543 + - 0.164707 + - -0.24314 + - - -1.309867 + - 0.735939 + - 1.192722 + - - -3.5e-05 + - -0.053255 + - -1.45099 + - - 1.285517 + - 1.695818 + - -0.291873 + - - 1.309992 + - 0.735781 + - 1.192685 + - - 2.165443 + - 0.164525 + - -0.243236 + - - -0.926954 + - -2.027196 + - 0.204742 + - - 0.926791 + - -2.027084 + - 0.20549 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index cac4d27c94..21de6a8439 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.89618294574182 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.086785 + - 0.045475 + - 0.112999 + - - 0.752932 + - 0.675258 + - -0.280157 + - - -0.481511 + - -0.001754 + - 0.329043 + - - -1.74435 + - 0.797989 + - 0.007896 + - - -0.633669 + - -1.452456 + - -0.130746 + - - 2.199179 + - 0.013597 + - 1.199833 + - - 2.923912 + - 0.618566 + - -0.289763 + - - 2.180649 + - -0.975552 + - -0.259729 + - - 0.753793 + - 1.727442 + - 0.020962 + - - 0.652253 + - 0.672129 + - -1.371638 + - - -0.351817 + - -0.004831 + - 1.418596 + - - -1.663859 + - 1.827513 + - 0.363287 + - - -2.626428 + - 0.350023 + - 0.4702 + - - -1.916291 + - 0.831022 + - -1.071783 + - - -0.731381 + - -1.502077 + - -1.219308 + - - -1.526423 + - -1.907406 + - 0.303215 + - - 0.221423 + - -2.065322 + - 0.156201 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index cea7b84371..80d3721298 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.67991687355972 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.291029 + - -0.198503 + - -0.006679 + - - 0.0 + - 0.535624 + - -0.026048 + - - -1.291029 + - -0.198503 + - -0.006677 + - - 1.307297 + - -1.000608 + - -0.753477 + - - 2.140603 + - 0.458934 + - -0.195741 + - - 1.46997 + - -0.687417 + - 0.964274 + - - 0.0 + - 1.604305 + - 0.146854 + - - -1.469972 + - -0.687411 + - 0.964279 + - - -2.140603 + - 0.458933 + - -0.195742 + - - -1.307297 + - -1.000612 + - -0.75347 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index 6d628bfb8e..4db1582122 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.4200043877276 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.520031 + - -1.025706 + - 0.030804 + - - 1.222984 + - -0.262953 + - 0.005029 + - - 0.003525 + - -0.944198 + - 0.021654 + - - -1.215235 + - -0.274882 + - 0.000792 + - - -2.517173 + - -1.029568 + - 0.018323 + - - -1.20578 + - 1.121713 + - -0.037929 + - - -0.006258 + - 1.815195 + - -0.055181 + - - 1.203353 + - 1.127363 + - -0.033925 + - - 2.592733 + - -1.710042 + - -0.817771 + - - 2.605779 + - -1.627559 + - 0.938795 + - - 3.376044 + - -0.352141 + - -0.006743 + - - 0.007456 + - -2.028739 + - 0.051664 + - - -3.12235 + - -0.751602 + - 0.884471 + - - -2.351149 + - -2.106106 + - 0.0563 + - - -3.110782 + - -0.812083 + - -0.872845 + - - -2.144309 + - 1.663248 + - -0.054745 + - - -0.009033 + - 2.897602 + - -0.085497 + - - 2.137093 + - 1.676337 + - -0.047772 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index 2c21e1ed15..7daa7f3dbc 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.75302193849852 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.952861 + - -0.120135 + - -7.0e-06 + - - 0.564934 + - 0.513748 + - -2.2e-05 + - - -0.564934 + - -0.513751 + - 1.4e-05 + - - -1.952861 + - 0.120133 + - 6.0e-06 + - - 2.096844 + - -0.74996 + - -0.881371 + - - 2.739479 + - 0.636701 + - -4.3e-05 + - - 2.096857 + - -0.74989 + - 0.881406 + - - 0.458089 + - 1.16378 + - 0.874851 + - - 0.458083 + - 1.163727 + - -0.874933 + - - -0.458092 + - -1.163779 + - -0.874862 + - - -0.458081 + - -1.163732 + - 0.874922 + - - -2.096846 + - 0.749944 + - 0.881381 + - - -2.73948 + - -0.636704 + - 2.8e-05 + - - -2.096856 + - 0.749902 + - -0.881397 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index 09fa872c42..365d36b972 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.096268143540495 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.881693 + - -0.134313 + - 0.012616 + - - 0.50687 + - 0.522714 + - -0.054561 + - - -0.641441 + - -0.486495 + - 0.022142 + - - -1.990207 + - 0.131256 + - -0.007314 + - - 2.007473 + - -0.689428 + - 0.945491 + - - 2.021741 + - -0.838408 + - -0.811285 + - - 2.681063 + - 0.606561 + - -0.044291 + - - 0.401371 + - 1.242364 + - 0.763455 + - - 0.414752 + - 1.096747 + - -0.981041 + - - -0.54591 + - -1.216059 + - -0.791365 + - - -0.519814 + - -1.080504 + - 0.94439 + - - -2.865526 + - -0.449961 + - -0.262765 + - - -2.141469 + - 1.143962 + - 0.343207 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index 41bc2eb8bf..1fb8550a6e 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -24,6 +24,135 @@ adjacency_list: | 22 H u0 p0 c0 {7,S} 23 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.82783915914036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.82394 + - -0.353165 + - 3.9e-05 + - - 2.554085 + - 0.493022 + - -0.000115 + - - 1.276535 + - -0.342805 + - 3.4e-05 + - - 0.0 + - 0.493427 + - -8.1e-05 + - - -1.276534 + - -0.342805 + - 1.9e-05 + - - -2.554085 + - 0.493021 + - -5.8e-05 + - - -3.823938 + - -0.353167 + - 2.2e-05 + - - 3.866064 + - -0.997699 + - 0.881509 + - - 3.866047 + - -0.998044 + - -0.881179 + - - 4.720769 + - 0.269192 + - -9.2e-05 + - - 2.55248 + - 1.151674 + - 0.874613 + - - 2.552482 + - 1.151358 + - -0.875081 + - - 1.277318 + - -1.002643 + - -0.875074 + - - 1.27734 + - -1.002366 + - 0.87535 + - - 5.0e-06 + - 1.152757 + - -0.875405 + - - -5.0e-06 + - 1.152982 + - 0.875073 + - - -1.27732 + - -1.002413 + - 0.8753 + - - -1.277335 + - -1.002597 + - -0.875124 + - - -2.552479 + - 1.151596 + - 0.874727 + - - -2.552482 + - 1.151433 + - -0.874967 + - - -3.866058 + - -0.997951 + - -0.881264 + - - -3.86605 + - -0.997795 + - 0.881424 + - - -4.720768 + - 0.26919 + - -2.9e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index 7460f2a8a8..5cc2d2d134 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.460067931284964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.207563 + - -0.208836 + - -4.0e-06 + - - 1.88266 + - 0.548255 + - -3.3e-05 + - - 0.665414 + - -0.37324 + - -1.3e-05 + - - -0.665416 + - 0.37323 + - -1.4e-05 + - - -1.882662 + - -0.548265 + - -2.7e-05 + - - -3.207564 + - 0.208825 + - -6.0e-06 + - - 4.059546 + - 0.473623 + - -4.0e-05 + - - 3.293844 + - -0.849163 + - -0.881323 + - - 3.293853 + - -0.84908 + - 0.881374 + - - 1.835915 + - 1.20506 + - -0.874892 + - - 1.835906 + - 1.20511 + - 0.874789 + - - 0.711525 + - -1.031333 + - -0.875252 + - - 0.711535 + - -1.031312 + - 0.875241 + - - -0.711528 + - 1.03132 + - -0.875255 + - - -0.711535 + - 1.031305 + - 0.875238 + - - -1.835908 + - -1.205113 + - 0.8748 + - - -1.835915 + - -1.205078 + - -0.874881 + - - -3.293847 + - 0.84914 + - -0.881333 + - - -3.293853 + - 0.849081 + - 0.881363 + - - -4.059548 + - -0.473635 + - -3.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index 7daa0f648d..c7c1f2d229 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -27,6 +27,150 @@ adjacency_list: | 25 H u0 p0 c0 {8,S} 26 H u0 p0 c0 {8,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.192904997156 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.475369 + - -0.256971 + - -5.0e-06 + - - 3.173997 + - 0.539889 + - -3.9e-05 + - - 1.929411 + - -0.344274 + - -1.4e-05 + - - 0.621788 + - 0.442378 + - -2.2e-05 + - - -0.621789 + - -0.442389 + - -2.8e-05 + - - -1.929412 + - 0.344262 + - -1.4e-05 + - - -3.173998 + - -0.539901 + - -4.0e-05 + - - -4.475371 + - 0.256958 + - -1.3e-05 + - - 5.347676 + - 0.399319 + - -4.1e-05 + - - 4.542187 + - -0.899636 + - -0.881316 + - - 4.542194 + - -0.899549 + - 0.881369 + - - 3.147161 + - 1.197811 + - -0.874907 + - - 3.147153 + - 1.197873 + - 0.874782 + - - 1.955506 + - -1.00345 + - 0.875215 + - - 1.955496 + - -1.003486 + - -0.875216 + - - 0.596438 + - 1.101346 + - -0.875221 + - - 0.596429 + - 1.101347 + - 0.875174 + - - -0.596438 + - -1.101347 + - -0.875234 + - - -0.596432 + - -1.101368 + - 0.875161 + - - -1.9555 + - 1.003477 + - -0.875214 + - - -1.955506 + - 1.003435 + - 0.875217 + - - -3.147157 + - -1.197881 + - 0.874784 + - - -3.147159 + - -1.197827 + - -0.874905 + - - -4.54219 + - 0.899614 + - -0.881331 + - - -4.542195 + - 0.899546 + - 0.881355 + - - -5.347677 + - -0.399332 + - -4.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index 515c581541..fd057e3b91 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.09874032264985 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.547397 + - -0.324512 + - 1.4e-05 + - - 1.277523 + - 0.521697 + - -2.4e-05 + - - 0.0 + - -0.313949 + - 9.0e-06 + - - -1.277523 + - 0.521696 + - -4.2e-05 + - - -2.547396 + - -0.324513 + - 9.0e-06 + - - 3.444167 + - 0.297915 + - -7.0e-06 + - - 2.589548 + - -0.969234 + - -0.881303 + - - 2.589542 + - -0.969164 + - 0.881384 + - - 1.275984 + - 1.180138 + - -0.874931 + - - 1.27598 + - 1.180211 + - 0.874829 + - - -6.0e-06 + - -0.973842 + - 0.875304 + - - 6.0e-06 + - -0.97393 + - -0.875219 + - - -1.275982 + - 1.180227 + - 0.874798 + - - -1.275981 + - 1.180121 + - -0.874962 + - - -2.589538 + - -0.969262 + - -0.881289 + - - -2.589551 + - -0.969137 + - 0.881397 + - - -3.444167 + - 0.297914 + - -4.2e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index 5c359a737c..b240f5ed32 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -22,6 +22,125 @@ adjacency_list: | 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.556064169667255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.718721 + - 0.000201 + - -0.241544 + - - -2.227636 + - -0.000316 + - -0.561818 + - - -1.350644 + - 0.00091 + - 0.69757 + - - 0.120652 + - 0.000401 + - 0.380164 + - - 0.814298 + - -1.197136 + - 0.206698 + - - 2.161245 + - -1.201012 + - -0.134076 + - - 2.840064 + - -0.000646 + - -0.307897 + - - 2.161533 + - 1.200245 + - -0.136592 + - - 0.814585 + - 1.197406 + - 0.204188 + - - -4.321148 + - -0.000697 + - -1.151647 + - - -3.996005 + - -0.880673 + - 0.342649 + - - -3.995797 + - 0.882382 + - 0.340772 + - - -1.975005 + - 0.87325 + - -1.16954 + - - -1.975214 + - -0.875226 + - -1.167692 + - - -1.596864 + - 0.878802 + - 1.301743 + - - -1.597072 + - -0.875646 + - 1.303595 + - - 0.292357 + - -2.137141 + - 0.344227 + - - 2.682236 + - -2.141736 + - -0.260157 + - - 3.890108 + - -0.001047 + - -0.570246 + - - 2.68275 + - 2.140577 + - -0.264644 + - - 0.292869 + - 2.137821 + - 0.339746 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index df6c6a27c7..bce1701e72 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.3165777539286 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.700439 + - -1.053407 + - 0.0 + - - -1.455157 + - 0.133897 + - 0.0 + - - -0.620716 + - 1.231792 + - 0.0 + - - 0.620704 + - 1.23179 + - 0.0 + - - 1.455155 + - 0.133902 + - 0.0 + - - 0.700445 + - -1.053407 + - 0.0 + - - -1.224935 + - -2.001536 + - 0.0 + - - -2.535533 + - 0.135289 + - 0.0 + - - 2.535531 + - 0.135306 + - 0.0 + - - 1.224947 + - -2.001532 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index feede506df..84bad52c7d 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.532837100087047 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.932337 + - -0.166513 + - -0.058033 + - - 0.565512 + - 0.505986 + - 0.055215 + - - -0.577352 + - -0.445056 + - 0.043432 + - - -1.977892 + - 0.039713 + - -0.050575 + - - 2.014457 + - -0.726889 + - -0.991428 + - - 2.090662 + - -0.866899 + - 0.765112 + - - 2.739767 + - 0.567047 + - -0.032144 + - - 0.441096 + - 1.236558 + - -0.755382 + - - 0.537776 + - 1.110683 + - 0.97794 + - - -0.39282 + - -1.480113 + - 0.307313 + - - -2.682616 + - -0.773798 + - -0.227592 + - - -2.29847 + - 0.549456 + - 0.871901 + - - -2.095321 + - 0.773892 + - -0.855583 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index 6972539df8..9a38aa616a 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.243416053686472 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.954469 + - -0.078408 + - 4.2e-05 + - - 0.534704 + - 0.393874 + - 6.8e-05 + - - -0.534704 + - -0.393881 + - -2.7e-05 + - - -1.95447 + - 0.078401 + - 1.4e-05 + - - 2.011487 + - -1.16801 + - -0.000106 + - - 2.49425 + - 0.290141 + - 0.877465 + - - 2.494302 + - 0.290385 + - -0.877246 + - - 0.386573 + - 1.471982 + - 0.000177 + - - -0.386574 + - -1.47199 + - -0.000143 + - - -2.494281 + - -0.290203 + - -0.877367 + - - -2.494273 + - -0.290339 + - 0.877344 + - - -2.011488 + - 1.168003 + - 0.0001 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: From a57ecee1480c9e61f67e992b7b47b765b57b7e67 Mon Sep 17 00:00:00 2001 From: Mark Payne Date: Wed, 27 May 2020 14:05:26 -0400 Subject: [PATCH 06/75] Add DLPNO-CCSD(T)/def2-TZVP//wB97X-D/def2-TZVP calculations NormalPNO --- input/reference_sets/main/(E)-Diazene.yml | 34 +++++ .../main/(Methylamino)methyl.yml | 59 +++++++ .../main/(Methylthio)cyclopentane.yml | 109 +++++++++++++ .../main/(Methylthio)ethane.yml | 74 +++++++++ .../reference_sets/main/(R)-(-)-2-Butanol.yml | 89 +++++++++++ input/reference_sets/main/(Z)-2-Pentene.yml | 89 +++++++++++ .../main/1-(Methylthio)butane.yml | 104 +++++++++++++ input/reference_sets/main/1-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/1-Butene.yml | 74 +++++++++ input/reference_sets/main/1-Butyne.yml | 64 ++++++++ input/reference_sets/main/1-Hydroxyethyl.yml | 54 +++++++ .../main/1-Methyl-1H-Pyrrole.yml | 79 ++++++++++ .../main/1-Methylcyclopentene.yml | 94 ++++++++++++ input/reference_sets/main/1-Methylethenyl.yml | 54 +++++++ input/reference_sets/main/1-Pentanethiol.yml | 104 +++++++++++++ input/reference_sets/main/1-Pentanol.yml | 104 +++++++++++++ input/reference_sets/main/1-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/1-Propanol.yml | 74 +++++++++ input/reference_sets/main/1-Propenyl.yml | 54 +++++++ .../reference_sets/main/1-Propynyl anion.yml | 44 ++++++ input/reference_sets/main/1-Propynyl.yml | 44 ++++++ .../reference_sets/main/11-Dichloroethane.yml | 54 +++++++ .../reference_sets/main/11-Dichloroethene.yml | 44 ++++++ .../reference_sets/main/11-Difluoroethane.yml | 54 +++++++ .../reference_sets/main/11-Difluoroethene.yml | 44 ++++++ .../main/11-Dimethoxyethane.yml | 94 ++++++++++++ .../main/111-Trichloroethane.yml | 54 +++++++ input/reference_sets/main/12-Butadiene.yml | 64 ++++++++ .../reference_sets/main/12-Butanediamine.yml | 104 +++++++++++++ .../reference_sets/main/12-Diaminopropane.yml | 89 +++++++++++ .../reference_sets/main/12-Dichloroethane.yml | 54 +++++++ .../main/12-Difluoroacetylene.yml | 34 +++++ .../reference_sets/main/12-Difluoroethane.yml | 54 +++++++ .../main/12-Dimethoxyethane.yml | 94 ++++++++++++ .../reference_sets/main/12-Ethanedithiol.yml | 64 ++++++++ .../main/12-Propadienyl anion.yml | 44 ++++++ .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 64 ++++++++ input/reference_sets/main/13-Butadiyne.yml | 44 ++++++ .../main/13-Dithiane-2-thione.yml | 64 ++++++++ .../reference_sets/main/13-Propanedithiol.yml | 79 ++++++++++ input/reference_sets/main/135-Triazine.yml | 59 +++++++ .../reference_sets/main/14-Butanedithiol.yml | 94 ++++++++++++ .../main/14-Difluorobenzene.yml | 74 +++++++++ input/reference_sets/main/14-Dioxane.yml | 84 ++++++++++ input/reference_sets/main/15-Hexadiene.yml | 94 ++++++++++++ input/reference_sets/main/1H-124-Triazole.yml | 54 +++++++ input/reference_sets/main/1H-Imidazole.yml | 59 +++++++ input/reference_sets/main/1H-Pyrazole.yml | 59 +++++++ .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Bromoethanol.yml | 59 +++++++ input/reference_sets/main/2-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/2-Butyne.yml | 64 ++++++++ .../reference_sets/main/2-Butynedinitrile.yml | 44 ++++++ input/reference_sets/main/2-Chlorobutane.yml | 84 ++++++++++ input/reference_sets/main/2-Chloroethanol.yml | 59 +++++++ input/reference_sets/main/2-Hydroxyethyl.yml | 54 +++++++ .../reference_sets/main/2-Methoxypropane.yml | 89 +++++++++++ .../main/2-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-1-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-1-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 104 +++++++++++++ .../main/2-Methyl-2-(methylthio)propane.yml | 104 +++++++++++++ .../main/2-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-2-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-2-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-2H-tetrazole.yml | 64 ++++++++ .../main/2-Methylpropanamide.yml | 89 +++++++++++ input/reference_sets/main/2-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/2-Propanol.yml | 74 +++++++++ input/reference_sets/main/2-Propynyl.yml | 44 ++++++ .../main/22-Dimethyl-1-propanethiol.yml | 104 +++++++++++++ .../main/23-Dihydrothiophene.yml | 69 +++++++++ .../reference_sets/main/23-Dimethylbutane.yml | 114 ++++++++++++++ .../main/25-Dihydrothiophene.yml | 69 +++++++++ .../main/3-Ethylsulphinyl-1-propene.yml | 99 ++++++++++++ .../main/3-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanone.yml | 94 ++++++++++++ .../main/3-Methylenepentane.yml | 104 +++++++++++++ .../reference_sets/main/3-Methylisoxazole.yml | 69 +++++++++ .../main/34-Dihydro-2H-pyran.yml | 84 ++++++++++ .../main/4-Methylene-2-oxetanone.yml | 64 ++++++++ .../reference_sets/main/4-Methylthiazole.yml | 69 +++++++++ .../main/4-Thiazolecarbonitrile.yml | 59 +++++++ .../main/45-Dihydro-2-methyl-oxazole.yml | 79 ++++++++++ .../reference_sets/main/5-Methylisoxazole.yml | 69 +++++++++ input/reference_sets/main/Acetaldehyde.yml | 49 ++++++ input/reference_sets/main/Acetaldoxime.yml | 59 +++++++ input/reference_sets/main/Acetic acid.yml | 54 +++++++ input/reference_sets/main/Acetone.yml | 64 ++++++++ input/reference_sets/main/Acetonyl.yml | 59 +++++++ input/reference_sets/main/Acetyl chloride.yml | 49 ++++++ input/reference_sets/main/Acetyl.yml | 44 ++++++ input/reference_sets/main/Acetylene.yml | 34 +++++ input/reference_sets/main/Adamantane.yml | 144 ++++++++++++++++++ input/reference_sets/main/Allene.yml | 49 ++++++ input/reference_sets/main/Allyl.yml | 54 +++++++ input/reference_sets/main/Amidogen.yml | 29 ++++ input/reference_sets/main/Aminomethyl.yml | 44 ++++++ input/reference_sets/main/Aminomethylium.yml | 44 ++++++ input/reference_sets/main/Ammonia.yml | 34 +++++ input/reference_sets/main/Ammonium.yml | 39 +++++ input/reference_sets/main/Aniline.yml | 84 ++++++++++ input/reference_sets/main/Anisole.yml | 94 ++++++++++++ input/reference_sets/main/Azanide.yml | 29 ++++ input/reference_sets/main/Benzaldehyde.yml | 84 ++++++++++ input/reference_sets/main/Benzenethiol.yml | 79 ++++++++++ input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 84 ++++++++++ .../main/Bicyclo1.1.0butane.yml | 64 ++++++++ .../main/Bromine monochloride.yml | 24 +++ .../main/Bromine monofluoride.yml | 24 +++ .../reference_sets/main/Bromine monoxide.yml | 24 +++ .../main/Bromodifluoromethane.yml | 39 +++++ .../main/Bromotrichloromethane.yml | 39 +++++ .../main/Bromotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Butanamide.yml | 89 +++++++++++ input/reference_sets/main/Carbon dioxide.yml | 29 ++++ .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 24 +++ input/reference_sets/main/Carbonic acid.yml | 44 ++++++ .../main/Carbonoxidesulfide.yml | 29 ++++ .../reference_sets/main/Chlorine fluoride.yml | 24 +++ .../reference_sets/main/Chlorine monoxide.yml | 24 +++ .../main/Chloro hypochlorite.yml | 29 ++++ input/reference_sets/main/Chloroacetylene.yml | 34 +++++ input/reference_sets/main/Chlorobenzene.yml | 74 +++++++++ input/reference_sets/main/Chloroethane.yml | 54 +++++++ input/reference_sets/main/Chloroform.yml | 39 +++++ input/reference_sets/main/Chloroformyl.yml | 29 ++++ input/reference_sets/main/Chloromethane.yml | 39 +++++ input/reference_sets/main/Chloromethyl.yml | 34 +++++ input/reference_sets/main/Chloromethylene.yml | 29 ++++ .../main/Chlorooxy hypochlorite.yml | 34 +++++ .../main/Chlorotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Cyanato.yml | 29 ++++ input/reference_sets/main/Cyanic acid.yml | 34 +++++ input/reference_sets/main/Cyanic fluoride.yml | 29 ++++ input/reference_sets/main/Cyanide.yml | 24 +++ .../reference_sets/main/Cyanogen chloride.yml | 29 ++++ input/reference_sets/main/Cyclobutane.yml | 74 +++++++++ input/reference_sets/main/Cyclobutene.yml | 64 ++++++++ input/reference_sets/main/Cyclobutylamine.yml | 84 ++++++++++ input/reference_sets/main/Cyclohexane.yml | 104 +++++++++++++ input/reference_sets/main/Cyclohexanone.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentadiene.yml | 69 +++++++++ .../reference_sets/main/Cyclopentanamine.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentane.yml | 89 +++++++++++ .../reference_sets/main/Cyclopentanethiol.yml | 94 ++++++++++++ input/reference_sets/main/Cyclopentene.yml | 79 ++++++++++ .../reference_sets/main/Cycloprop-1-enyl.yml | 44 ++++++ .../reference_sets/main/Cycloprop-2-enyl.yml | 44 ++++++ input/reference_sets/main/Cyclopropane.yml | 59 +++++++ .../main/Cyclopropanecarbonitrile.yml | 64 ++++++++ input/reference_sets/main/Cyclopropene.yml | 49 ++++++ .../main/Cyclopropenylidene.yml | 39 +++++ input/reference_sets/main/Diazenyl.yml | 29 ++++ input/reference_sets/main/Diazynium.yml | 29 ++++ input/reference_sets/main/Dibromine.yml | 24 +++ input/reference_sets/main/Dibromophosgene.yml | 34 +++++ input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 34 +++++ input/reference_sets/main/Dichloromethane.yml | 39 +++++ input/reference_sets/main/Dichloromethyl.yml | 34 +++++ .../reference_sets/main/Dichloromethylene.yml | 29 ++++ .../reference_sets/main/Diethyl sulfoxide.yml | 94 ++++++++++++ .../main/Diethylhydroxylamine.yml | 99 ++++++++++++ input/reference_sets/main/Difluorine.yml | 24 +++ .../main/Difluorodichloromethane.yml | 39 +++++ .../reference_sets/main/Difluorodioxidane.yml | 34 +++++ .../reference_sets/main/Difluoromethylene.yml | 29 ++++ .../reference_sets/main/Difluorophosgene.yml | 34 +++++ .../main/Dihydro-2-(3H)-thiophenone.yml | 74 +++++++++ .../main/Dihydro-3-(2H)-thiophenone.yml | 74 +++++++++ input/reference_sets/main/Dihydrogen.yml | 24 +++ .../reference_sets/main/Dimethoxymethane.yml | 79 ++++++++++ .../main/Dimethyl disulfide.yml | 64 ++++++++ .../main/Dimethyl ester sulfurous acid.yml | 74 +++++++++ input/reference_sets/main/Dimethyl ether.yml | 59 +++++++ .../reference_sets/main/Dimethyl sulfate.yml | 79 ++++++++++ .../reference_sets/main/Dimethyl sulfide.yml | 59 +++++++ .../main/Dimethyl sulfoxide.yml | 64 ++++++++ input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen pentoxide.yml | 49 ++++++ .../main/Dinitrogen tetraoxide.yml | 44 ++++++ .../main/Dinitrogen trioxide.yml | 39 +++++ input/reference_sets/main/Dinitrogen.yml | 24 +++ input/reference_sets/main/Dioxidanide.yml | 29 ++++ input/reference_sets/main/Dioxidanyl.yml | 29 ++++ input/reference_sets/main/Dioxirane.yml | 39 +++++ input/reference_sets/main/Dioxygen.yml | 24 +++ input/reference_sets/main/Dioxymethyl.yml | 39 +++++ .../reference_sets/main/Disulfur monoxide.yml | 29 ++++ input/reference_sets/main/Disulfur.yml | 24 +++ input/reference_sets/main/Ethane.yml | 54 +++++++ .../reference_sets/main/Ethanedithioamide.yml | 64 ++++++++ input/reference_sets/main/Ethanethiol.yml | 59 +++++++ input/reference_sets/main/Ethanol.yml | 59 +++++++ input/reference_sets/main/Ethenol.yml | 49 ++++++ input/reference_sets/main/Ethoxide.yml | 54 +++++++ .../main/Ethoxyacetonitrile.yml | 79 ++++++++++ input/reference_sets/main/Ethoxyethene.yml | 79 ++++++++++ input/reference_sets/main/Ethyl acetate.yml | 84 ++++++++++ input/reference_sets/main/Ethyl bromide.yml | 54 +++++++ .../main/Ethyl methyl sulfite.yml | 89 +++++++++++ .../main/Ethyl propyl sulfide.yml | 104 +++++++++++++ input/reference_sets/main/Ethyl.yml | 49 ++++++ input/reference_sets/main/Ethylbenzene.yml | 104 +++++++++++++ .../reference_sets/main/Ethylcyclobutane.yml | 104 +++++++++++++ input/reference_sets/main/Ethylene glycol.yml | 64 ++++++++ input/reference_sets/main/Ethylene.yml | 44 ++++++ input/reference_sets/main/Ethylenediamine.yml | 74 +++++++++ input/reference_sets/main/Ethylidene.yml | 44 ++++++ input/reference_sets/main/Ethylidyne.yml | 39 +++++ input/reference_sets/main/Ethynol anion.yml | 34 +++++ input/reference_sets/main/Fluoroacetylene.yml | 34 +++++ input/reference_sets/main/Fluorobenzene.yml | 74 +++++++++ .../reference_sets/main/Fluorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Fluoroethane.yml | 54 +++++++ input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 29 ++++ input/reference_sets/main/Fluoromethylene.yml | 29 ++++ .../reference_sets/main/Fluoromethylidyne.yml | 24 +++ input/reference_sets/main/Fluorooxidanyl.yml | 24 +++ input/reference_sets/main/Formaldehyde.yml | 34 +++++ input/reference_sets/main/Formate.yml | 34 +++++ input/reference_sets/main/Formic acid.yml | 39 +++++ input/reference_sets/main/Formyl anion.yml | 29 ++++ input/reference_sets/main/Formyl chloride.yml | 34 +++++ input/reference_sets/main/Formyl fluoride.yml | 34 +++++ input/reference_sets/main/Formyl.yml | 29 ++++ input/reference_sets/main/Formyloxidanyl.yml | 34 +++++ input/reference_sets/main/Fulminic acid.yml | 34 +++++ input/reference_sets/main/Fulvene.yml | 74 +++++++++ input/reference_sets/main/Furan.yml | 59 +++++++ input/reference_sets/main/Glyoxal.yml | 44 ++++++ input/reference_sets/main/Hydrazine.yml | 44 ++++++ .../main/Hydrazinecarbothioamide.yml | 64 ++++++++ input/reference_sets/main/Hydrazino.yml | 39 +++++ input/reference_sets/main/Hydrazoic acid.yml | 34 +++++ .../reference_sets/main/Hydrogen bromide.yml | 24 +++ .../reference_sets/main/Hydrogen chloride.yml | 24 +++ .../reference_sets/main/Hydrogen cyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen fluoride.yml | 24 +++ .../main/Hydrogen isocyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen peroxide.yml | 34 +++++ .../reference_sets/main/Hydrogen sulfide.yml | 29 ++++ input/reference_sets/main/Hydroxide.yml | 24 +++ input/reference_sets/main/Hydroxyformyl.yml | 34 +++++ input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 39 +++++ input/reference_sets/main/Hydroxymethyl.yml | 39 +++++ .../reference_sets/main/Hydroxymethylene.yml | 34 +++++ .../reference_sets/main/Hydroxymethylium.yml | 39 +++++ .../main/Hydroxyoxomethylium.yml | 34 +++++ input/reference_sets/main/Hypobromite.yml | 24 +++ .../reference_sets/main/Hypobromous acid.yml | 29 ++++ .../reference_sets/main/Hypochlorous acid.yml | 29 ++++ .../reference_sets/main/Hypoflorous acid.yml | 29 ++++ input/reference_sets/main/Hypofluorite.yml | 24 +++ input/reference_sets/main/Imidogen.yml | 24 +++ input/reference_sets/main/Iminomethyl.yml | 34 +++++ input/reference_sets/main/Isobutene.yml | 74 +++++++++ input/reference_sets/main/Isocyanic acid.yml | 34 +++++ .../reference_sets/main/Isofulminic acid.yml | 34 +++++ input/reference_sets/main/Isoprene.yml | 79 ++++++++++ input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 49 ++++++ .../main/Metadifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Methane.yml | 39 +++++ input/reference_sets/main/Methanethiol.yml | 44 ++++++ input/reference_sets/main/Methanide.yml | 34 +++++ input/reference_sets/main/Methanimine.yml | 39 +++++ input/reference_sets/main/Methanol.yml | 44 ++++++ input/reference_sets/main/Methoxide.yml | 39 +++++ input/reference_sets/main/Methoxy.yml | 39 +++++ .../main/Methoxyacetonitrile.yml | 64 ++++++++ input/reference_sets/main/Methyl bromide.yml | 39 +++++ input/reference_sets/main/Methyl fluoride.yml | 39 +++++ input/reference_sets/main/Methyl formate.yml | 54 +++++++ .../main/Methyl hydroperoxide.yml | 49 ++++++ input/reference_sets/main/Methyl nitrate.yml | 54 +++++++ input/reference_sets/main/Methyl nitrite.yml | 49 ++++++ .../main/Methyl propyl ether.yml | 89 +++++++++++ input/reference_sets/main/Methyl.yml | 34 +++++ .../main/Methylamidogen anion.yml | 44 ++++++ input/reference_sets/main/Methylamidogen.yml | 44 ++++++ input/reference_sets/main/Methylamine.yml | 49 ++++++ .../main/Methylcyclopentane.yml | 104 +++++++++++++ .../main/Methylene fluoride.yml | 39 +++++ input/reference_sets/main/Methylene.yml | 29 ++++ .../reference_sets/main/Methyleneamidogen.yml | 34 +++++ input/reference_sets/main/Methylidyne.yml | 24 +++ input/reference_sets/main/Methylium.yml | 34 +++++ .../main/Methylperoxy anion.yml | 44 ++++++ input/reference_sets/main/Methylperoxy.yml | 44 ++++++ input/reference_sets/main/Methylthiirane.yml | 64 ++++++++ input/reference_sets/main/Nitrate.yml | 34 +++++ input/reference_sets/main/Nitric acid.yml | 39 +++++ input/reference_sets/main/Nitric oxide.yml | 24 +++ input/reference_sets/main/Nitrilomethyl.yml | 24 +++ input/reference_sets/main/Nitrite.yml | 29 ++++ input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 29 ++++ input/reference_sets/main/Nitromethane.yml | 49 ++++++ input/reference_sets/main/Nitronium.yml | 29 ++++ input/reference_sets/main/Nitrooxidanyl.yml | 34 +++++ .../reference_sets/main/Nitrosyl chloride.yml | 29 ++++ .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 34 +++++ input/reference_sets/main/Nitrous oxide.yml | 29 ++++ input/reference_sets/main/Nitroxyl.yml | 34 +++++ input/reference_sets/main/Nitryl chloride.yml | 34 +++++ input/reference_sets/main/Octasulfur.yml | 54 +++++++ .../main/Orthodifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Oxetane.yml | 64 ++++++++ input/reference_sets/main/Oxirane.yml | 49 ++++++ input/reference_sets/main/Oxoethenyl.yml | 34 +++++ input/reference_sets/main/Oxomethylium.yml | 29 ++++ input/reference_sets/main/Oxonium.yml | 34 +++++ .../reference_sets/main/Oxygen difluoride.yml | 29 ++++ input/reference_sets/main/Ozone.yml | 29 ++++ .../main/Peroxyhypochlorous acid.yml | 34 +++++ .../main/Peroxynitrous acid.yml | 39 +++++ input/reference_sets/main/Phenide.yml | 69 +++++++++ input/reference_sets/main/Phenol.yml | 79 ++++++++++ input/reference_sets/main/Phenoxy.yml | 74 +++++++++ input/reference_sets/main/Phenyl.yml | 69 +++++++++ input/reference_sets/main/Phenylethene.yml | 94 ++++++++++++ input/reference_sets/main/Phenylium.yml | 69 +++++++++ input/reference_sets/main/Phosgene.yml | 34 +++++ input/reference_sets/main/Piperidine.yml | 99 ++++++++++++ .../reference_sets/main/Propadienylidene.yml | 39 +++++ input/reference_sets/main/Propanamide.yml | 74 +++++++++ input/reference_sets/main/Propane.yml | 69 +++++++++ input/reference_sets/main/Propene.yml | 59 +++++++ input/reference_sets/main/Propionaldehyde.yml | 64 ++++++++ input/reference_sets/main/Propyl.yml | 64 ++++++++ input/reference_sets/main/Propylene oxide.yml | 64 ++++++++ input/reference_sets/main/Propyne.yml | 49 ++++++ input/reference_sets/main/Propynylidene.yml | 39 +++++ input/reference_sets/main/Pyridine.yml | 69 +++++++++ input/reference_sets/main/Pyrrolidine.yml | 84 ++++++++++ .../main/S-Ethyl thioacetate.yml | 84 ++++++++++ .../main/S-Isopropyl thioacetate.yml | 99 ++++++++++++ input/reference_sets/main/Succinic acid.yml | 84 ++++++++++ input/reference_sets/main/Succinonitrile.yml | 64 ++++++++ input/reference_sets/main/Sulfanyl.yml | 24 +++ .../main/Sulfur Hexafluoride.yml | 49 ++++++ input/reference_sets/main/Sulfur dioxide.yml | 29 ++++ input/reference_sets/main/Sulfur monoxide.yml | 24 +++ input/reference_sets/main/Sulfur trioxide.yml | 34 +++++ input/reference_sets/main/Sulfuric acid.yml | 49 ++++++ .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 39 +++++ .../main/Tetrafluoroethylene.yml | 44 ++++++ .../main/Tetrafluoromethane.yml | 39 +++++ .../main/Tetrahydro-2-methylthiophene.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-pyran.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-thiopyran.yml | 94 ++++++++++++ .../main/Tetrahydro-3-methylthiophene.yml | 94 ++++++++++++ input/reference_sets/main/Tetrahydrofuran.yml | 79 ++++++++++ .../main/Tetrahydrothiophene.yml | 79 ++++++++++ .../main/Tetramethylthiourea.yml | 114 ++++++++++++++ input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thiirane.yml | 49 ++++++ input/reference_sets/main/Thiophene.yml | 59 +++++++ input/reference_sets/main/Thiourea.yml | 54 +++++++ input/reference_sets/main/Toluene.yml | 89 +++++++++++ input/reference_sets/main/Trichloromethyl.yml | 34 +++++ input/reference_sets/main/Trifluoromethyl.yml | 34 +++++ input/reference_sets/main/Trimethylamine.yml | 79 ++++++++++ .../reference_sets/main/Trimethylthiirane.yml | 94 ++++++++++++ input/reference_sets/main/Trioxidane.yml | 39 +++++ input/reference_sets/main/Trioxidanyl.yml | 34 +++++ input/reference_sets/main/Vinoxide.yml | 44 ++++++ input/reference_sets/main/Vinoxy.yml | 44 ++++++ input/reference_sets/main/Vinyl anion.yml | 39 +++++ input/reference_sets/main/Vinyl bromide.yml | 44 ++++++ input/reference_sets/main/Vinyl chloride.yml | 44 ++++++ input/reference_sets/main/Vinyl ether.yml | 69 +++++++++ input/reference_sets/main/Vinyl fluoride.yml | 44 ++++++ input/reference_sets/main/Vinyl.yml | 39 +++++ input/reference_sets/main/Vinylidene.yml | 34 +++++ input/reference_sets/main/Water.yml | 29 ++++ .../main/cis-12-Dichloroethene.yml | 44 ++++++ input/reference_sets/main/cyclohexene.yml | 94 ++++++++++++ input/reference_sets/main/iso-Butane.yml | 84 ++++++++++ input/reference_sets/main/iso-Butyl.yml | 79 ++++++++++ input/reference_sets/main/iso-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/iso-Propyl.yml | 64 ++++++++ input/reference_sets/main/n-Butane.yml | 84 ++++++++++ input/reference_sets/main/n-Butyl.yml | 79 ++++++++++ input/reference_sets/main/n-Heptane.yml | 129 ++++++++++++++++ input/reference_sets/main/n-Hexane.yml | 114 ++++++++++++++ input/reference_sets/main/n-Octane.yml | 144 ++++++++++++++++++ input/reference_sets/main/n-Pentane.yml | 99 ++++++++++++ .../reference_sets/main/n-Propyl benzene.yml | 119 +++++++++++++++ input/reference_sets/main/neo-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/o-Benzyne.yml | 64 ++++++++ input/reference_sets/main/sec-Butyl.yml | 79 ++++++++++ input/reference_sets/main/t-Butyl.yml | 79 ++++++++++ input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 405 files changed, 23045 insertions(+) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 73accfaa4f..7a711b640e 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.53000981324572 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.173306 + - -0.659512 + - 0.0 + - - 0.585854 + - 0.187778 + - 0.0 + - - -0.585854 + - -0.187778 + - 0.0 + - - -1.173306 + - 0.659512 + - 0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index 3dc2cace45..9554bbe6b9 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.3836377257739 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.183659 + - -0.185726 + - -0.033136 + - - -0.093581 + - 0.469927 + - 0.121289 + - - -1.248889 + - -0.255062 + - -0.086858 + - - 1.376637 + - -0.509004 + - -1.064061 + - - 1.213643 + - -1.068478 + - 0.608585 + - - 1.983178 + - 0.485065 + - 0.281338 + - - -0.118583 + - 1.412398 + - -0.230751 + - - -2.181597 + - 0.28983 + - -0.052717 + - - -1.234142 + - -1.290484 + - 0.227073 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 4d7048a279..b2eac32a70 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -20,6 +20,115 @@ adjacency_list: | 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.049842156518039 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.594438 + - -0.5157 + - -0.006803 + - - 1.281163 + - 0.641505 + - 0.411934 + - - 0.00669 + - 0.153781 + - -0.79309 + - - -1.204398 + - 1.077401 + - -0.629769 + - - -2.039635 + - 0.460116 + - 0.508846 + - - -1.578363 + - -1.011624 + - 0.625342 + - - -0.59558 + - -1.227544 + - -0.532166 + - - 2.863719 + - -0.432311 + - -1.060441 + - - 2.319532 + - -1.545152 + - 0.221221 + - - 3.459774 + - -0.24614 + - 0.597285 + - - 0.451538 + - 0.233388 + - -1.786367 + - - -1.769344 + - 1.060933 + - -1.564771 + - - -0.923002 + - 2.113851 + - -0.441675 + - - -3.105914 + - 0.53745 + - 0.295827 + - - -1.86432 + - 0.98951 + - 1.445266 + - - -2.411053 + - -1.713627 + - 0.582199 + - - -1.071207 + - -1.170983 + - 1.576818 + - - -1.132879 + - -1.536417 + - -1.434464 + - - 0.147937 + - -1.996985 + - -0.324002 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index 50faa019b6..69fcf1f4d1 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.148468542193944 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.816314 + - -0.554335 + - 0.25576 + - - 0.94112 + - 0.439168 + - -0.491597 + - - -0.710884 + - 0.677558 + - 0.206389 + - - -1.449594 + - -0.929625 + - -0.133776 + - - 1.929737 + - -0.262099 + - 1.300172 + - - 2.80812 + - -0.603892 + - -0.199498 + - - 1.391928 + - -1.559012 + - 0.229484 + - - 0.836632 + - 0.156069 + - -1.541507 + - - 1.391186 + - 1.43311 + - -0.472254 + - - -1.405766 + - -1.159688 + - -1.199104 + - - -0.972243 + - -1.726407 + - 0.435635 + - - -2.494552 + - -0.867439 + - 0.166938 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index b14d8c0456..bb92253117 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.77429901884391 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.779342 + - 0.680455 + - -0.001445 + - - -0.47724 + - -0.038234 + - -0.318087 + - - -0.478965 + - -1.355634 + - 0.214832 + - - 0.730157 + - 0.677598 + - 0.264561 + - - 2.056329 + - 0.032229 + - -0.111712 + - - -1.916124 + - 0.75388 + - 1.07929 + - - -2.634807 + - 0.143756 + - -0.419461 + - - -1.780515 + - 1.687376 + - -0.423308 + - - -0.35435 + - -0.088923 + - -1.410401 + - - -1.227909 + - -1.831966 + - -0.145444 + - - 0.618111 + - 0.699327 + - 1.352852 + - - 0.708557 + - 1.715685 + - -0.078458 + - - 2.193559 + - 0.025339 + - -1.195859 + - - 2.894025 + - 0.576264 + - 0.327251 + - - 2.096928 + - -0.999008 + - 0.238105 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 561aa2fda0..c73fc27543 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.922528813735883 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.039531 + - -0.687298 + - 0.0687 + - - 1.29347 + - 0.607188 + - 0.155111 + - - 0.01437 + - 0.829665 + - -0.124937 + - - -1.015251 + - -0.157473 + - -0.584272 + - - -2.157668 + - -0.305605 + - 0.420955 + - - 2.484245 + - -0.93698 + - 1.03544 + - - 1.409333 + - -1.521456 + - -0.235988 + - - 2.863053 + - -0.608945 + - -0.64603 + - - 1.885275 + - 1.455792 + - 0.487176 + - - -0.35591 + - 1.844056 + - 0.005346 + - - -1.426159 + - 0.183318 + - -1.540108 + - - -0.565971 + - -1.133142 + - -0.773899 + - - -2.635451 + - 0.657278 + - 0.614581 + - - -2.92184 + - -0.990747 + - 0.050037 + - - -1.787502 + - -0.689462 + - 1.373229 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index fe9c6af302..3c5ee0701e 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.380370111838237 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.018976 + - -0.61013 + - 0.14889 + - - 1.727293 + - 0.135267 + - 0.455672 + - - 0.850352 + - 0.318241 + - -0.775911 + - - -0.45111 + - 1.069539 + - -0.517306 + - - -1.62109 + - 0.270603 + - 0.611041 + - - -2.09601 + - -1.161227 + - -0.37281 + - - 3.632194 + - -0.726884 + - 1.043668 + - - 3.614836 + - -0.078937 + - -0.597314 + - - 2.810926 + - -1.608162 + - -0.2443 + - - 1.960692 + - 1.118594 + - 0.876907 + - - 1.162225 + - -0.399436 + - 1.222674 + - - 1.408911 + - 0.872589 + - -1.53828 + - - 0.631341 + - -0.658601 + - -1.218594 + - - -0.241004 + - 2.03666 + - -0.054583 + - - -0.969759 + - 1.269791 + - -1.457481 + - - -2.481059 + - -0.853698 + - -1.345944 + - - -1.267156 + - -1.855483 + - -0.508178 + - - -2.889381 + - -1.671146 + - 0.17196 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index dba2ada066..5f0d0ec46e 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.303096133734702 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.349845 + - -0.194405 + - 0.085161 + - - 0.751365 + - 0.655839 + - -0.050933 + - - -0.460039 + - -0.260224 + - 0.025499 + - - -1.776719 + - 0.507512 + - -0.037618 + - - -2.992809 + - -0.406582 + - 0.031178 + - - 2.228384 + - -0.941506 + - -1.020221 + - - 0.737187 + - 1.245915 + - -0.968335 + - - 0.747028 + - 1.361823 + - 0.78221 + - - -0.420146 + - -0.981748 + - -0.797075 + - - -0.412549 + - -0.843417 + - 0.949164 + - - -1.810742 + - 1.094261 + - -0.960922 + - - -1.812995 + - 1.228621 + - 0.784952 + - - -2.997315 + - -0.98245 + - 0.959284 + - - -2.996204 + - -1.116726 + - -0.798839 + - - -3.921932 + - 0.163445 + - -0.013157 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index b436d3af17..80cb166970 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.150152248715559 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.441981 + - -0.573096 + - -1.4e-05 + - - 0.638948 + - 0.718059 + - -4.1e-05 + - - -0.852009 + - 0.556467 + - -1.0e-06 + - - -1.521841 + - -0.585989 + - 5.4e-05 + - - 1.221175 + - -1.176836 + - -0.882422 + - - 2.51135 + - -0.359331 + - -4.6e-05 + - - 1.221215 + - -1.176775 + - 0.882446 + - - 0.915695 + - 1.324459 + - -0.869455 + - - 0.915734 + - 1.32452 + - 0.869319 + - - -1.414441 + - 1.486832 + - -2.1e-05 + - - -2.604384 + - -0.598929 + - 8.0e-05 + - - -1.023014 + - -1.547938 + - 7.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index 16af77aca6..f822e94c99 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.41971476779031 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.574409 + - -0.488009 + - -2.0e-06 + - - 0.54707 + - 0.645486 + - -4.7e-05 + - - -0.829605 + - 0.161063 + - -1.0e-06 + - - -1.9514 + - -0.258547 + - 3.7e-05 + - - 1.455678 + - -1.117199 + - 0.882265 + - - 1.45565 + - -1.117293 + - -0.882199 + - - 2.586181 + - -0.080879 + - -4.0e-05 + - - 0.695145 + - 1.282748 + - 0.875418 + - - 0.695118 + - 1.282656 + - -0.875583 + - - -2.949351 + - -0.625575 + - 7.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index fc7a82b9b6..81e7bc718a 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.402343257154191 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.223638 + - -0.162257 + - -0.008718 + - - -0.093218 + - 0.502893 + - 0.095512 + - - -1.165061 + - -0.337409 + - -0.012163 + - - 1.394371 + - -0.591275 + - -1.00632 + - - 1.303518 + - -0.980744 + - 0.711407 + - - 2.023561 + - 0.551175 + - 0.19023 + - - -0.234699 + - 1.522731 + - -0.251006 + - - -1.976317 + - 0.170983 + - 0.017292 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 2264aa2eae..53bb36845d 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.70908543145265 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.061447 + - -5.0e-06 + - 0.024001 + - - -0.620296 + - -1.7e-05 + - -0.034982 + - - 0.172195 + - -1.110943 + - -0.012479 + - - 1.481707 + - -0.708114 + - 0.014243 + - - 1.481709 + - 0.70809 + - 0.014008 + - - 0.172198 + - 1.110914 + - -0.012848 + - - -2.419085 + - 0.000205 + - 1.056103 + - - -2.448182 + - 0.883183 + - -0.482868 + - - -2.44818 + - -0.8834 + - -0.482507 + - - -0.261748 + - -2.097405 + - -0.021268 + - - 2.341589 + - -1.35731 + - 0.021449 + - - 2.341592 + - 1.357287 + - 0.020999 + - - -0.261742 + - 2.097374 + - -0.021965 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 5b4901e6fc..7d629db661 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.064689832622554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.242516 + - 0.029629 + - 0.035901 + - - 0.752666 + - 0.075197 + - 0.001849 + - - -0.02439 + - 1.151778 + - 0.023999 + - - -1.485582 + - 0.813994 + - -0.086325 + - - -1.506118 + - -0.707875 + - 0.159447 + - - -0.070939 + - -1.183122 + - -0.126515 + - - 2.635915 + - -0.452683 + - -0.8638 + - - 2.674218 + - 1.028263 + - 0.105419 + - - 2.594697 + - -0.558286 + - 0.8882 + - - 0.342777 + - 2.170169 + - 0.070577 + - - -1.863924 + - 1.069051 + - -1.082664 + - - -2.105101 + - 1.35835 + - 0.629739 + - - -2.252215 + - -1.224089 + - -0.444337 + - - -1.74661 + - -0.899371 + - 1.206771 + - - 0.032739 + - -1.593033 + - -1.138177 + - - 0.257228 + - -1.967908 + - 0.560097 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 75ed1fa1dd..f6b4991221 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.5171916051284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.26628 + - -0.077644 + - 5.7e-05 + - - -0.125656 + - 0.381422 + - 0.00019 + - - -1.336632 + - -0.100908 + - -2.9e-05 + - - 1.79898 + - 0.284378 + - 0.881719 + - - 1.313752 + - -1.174616 + - -0.000367 + - - 1.799036 + - 0.285061 + - -0.881291 + - - -1.517569 + - -1.178336 + - -0.000444 + - - -2.214858 + - 0.536499 + - 0.000187 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index 57dfa756b9..d5e44571fc 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.371942373498797 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.703449 + - -0.149617 + - -0.014612 + - - 2.359977 + - 0.564809 + - 0.041397 + - - 1.175346 + - -0.391703 + - -0.026106 + - - -0.172061 + - 0.319704 + - 0.031391 + - - -1.342918 + - -0.647798 + - -0.044403 + - - -2.976682 + - 0.133972 + - 0.083246 + - - 4.533263 + - 0.556933 + - 0.036147 + - - 3.809667 + - -0.849753 + - 0.817279 + - - 3.805962 + - -0.719297 + - -0.941172 + - - 2.290374 + - 1.281125 + - -0.783171 + - - 2.294491 + - 1.152498 + - 0.962221 + - - 1.243201 + - -1.109008 + - 0.799433 + - - 1.239226 + - -0.980758 + - -0.947834 + - - -0.241462 + - 1.035644 + - -0.793929 + - - -0.247334 + - 0.903325 + - 0.952789 + - - -1.310911 + - -1.349331 + - 0.79186 + - - -1.3007 + - -1.240648 + - -0.959122 + - - -2.883287 + - 0.881432 + - -1.024601 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index f77f140c0a..c92c01291d 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.545875970571544 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.935409 + - -0.504152 + - -0.108444 + - - 1.781241 + - 0.413954 + - 0.270739 + - - 0.432865 + - -0.091226 + - -0.227243 + - - -0.722888 + - 0.828994 + - 0.144574 + - - -2.072481 + - 0.330372 + - -0.328721 + - - -2.366149 + - -0.886053 + - 0.335534 + - - 3.888573 + - -0.123046 + - 0.261836 + - - 3.014855 + - -0.605344 + - -1.19348 + - - 2.790898 + - -1.504349 + - 0.306415 + - - 1.742983 + - 0.523236 + - 1.359185 + - - 1.963697 + - 1.416533 + - -0.130016 + - - 0.468653 + - -0.202515 + - -1.317342 + - - 0.242448 + - -1.088092 + - 0.178287 + - - -0.557073 + - 1.822748 + - -0.283859 + - - -0.76118 + - 0.955611 + - 1.230895 + - - -2.048405 + - 0.180485 + - -1.416895 + - - -2.840797 + - 1.082799 + - -0.111001 + - - -3.195809 + - -1.228629 + - 0.003694 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index 8ba23d1855..c08f2fc975 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.271886690185001 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.406323 + - -0.074195 + - -0.010527 + - - 1.000239 + - 0.508128 + - 0.072291 + - - -0.070447 + - -0.562821 + - -0.075031 + - - -1.773688 + - 0.04653 + - 0.077502 + - - 3.160648 + - 0.706807 + - 0.09325 + - - 2.5749 + - -0.808276 + - 0.780625 + - - 2.572014 + - -0.573285 + - -0.967974 + - - 0.865071 + - 1.260013 + - -0.710307 + - - 0.859827 + - 1.024297 + - 1.024531 + - - 0.025232 + - -1.306519 + - 0.719039 + - - 0.037027 + - -1.09334 + - -1.022307 + - - -1.749522 + - 0.858535 + - -0.987709 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index c78a4723ff..054e04c242 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.46551612014544 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.535757 + - -0.517186 + - -0.127889 + - - 0.631672 + - 0.635101 + - 0.289385 + - - -0.764425 + - 0.539616 + - -0.291856 + - - -1.389896 + - -0.62411 + - 0.218861 + - - 1.653817 + - -0.546611 + - -1.214036 + - - 2.528326 + - -0.416435 + - 0.313632 + - - 1.116478 + - -1.471758 + - 0.189787 + - - 1.065243 + - 1.587565 + - -0.028341 + - - 0.549805 + - 0.671816 + - 1.378981 + - - -0.703554 + - 0.49628 + - -1.388167 + - - -1.338465 + - 1.435197 + - -0.022739 + - - -2.251304 + - -0.717814 + - -0.18726 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index aeb766d3ed..3fb2e9c538 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.98577860780075 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.188475 + - -0.153315 + - 0.0 + - - -0.212866 + - 0.385503 + - -1.0e-06 + - - -1.307562 + - -0.32193 + - 1.0e-06 + - - 1.73243 + - 0.198383 + - 0.879598 + - - 1.732429 + - 0.198378 + - -0.879601 + - - 1.192973 + - -1.242199 + - 3.0e-06 + - - -0.305555 + - 1.476032 + - -3.0e-06 + - - -2.371241 + - -0.139641 + - 2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index be905e7261..df8ecdbccb 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.4795849349206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.131312 + - -7.4e-05 + - 0.000273 + - - 0.335714 + - 6.5e-05 + - -8.2e-05 + - - 1.570389 + - 8.4e-05 + - -0.000253 + - - -1.550196 + - -0.143307 + - 1.006021 + - - -1.550707 + - 0.942365 + - -0.378449 + - - -1.550542 + - -0.799464 + - -0.626421 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index 455a99e21c..4f53ec821e 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.1635845458036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.128175 + - -0.030835 + - -0.000128 + - - -0.31193 + - 0.131217 + - -0.001845 + - - -1.549124 + - -0.06391 + - 0.001144 + - - 1.575094 + - 0.42134 + - 0.886499 + - - 1.36529 + - -1.098885 + - 0.014108 + - - 1.574536 + - 0.397426 + - -0.898826 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index e59a281397..c6b44a31b5 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.740939532723907 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2e-05 + - 1.728893 + - -0.145218 + - - -7.0e-06 + - 0.333306 + - 0.427167 + - - 1.464087 + - -0.559628 + - -0.066295 + - - -1.464008 + - -0.55967 + - -0.066494 + - - -0.888225 + - 2.262225 + - 0.194073 + - - 0.888188 + - 2.26225 + - 0.194193 + - - 8.6e-05 + - 1.694766 + - -1.233835 + - - -8.1e-05 + - 0.331312 + - 1.512247 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 099aee342f..26de811335 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.981079890012645 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -1.739338 + - 0.0 + - - -2.0e-06 + - -0.420207 + - 0.0 + - - -1.448518 + - 0.515716 + - 0.0 + - - 1.448523 + - 0.515702 + - 0.0 + - - 0.931947 + - -2.285589 + - 0.0 + - - -0.93197 + - -2.28558 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 393066bd19..92de27d844 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -116.10858419800626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.367828 + - 1.0e-06 + - 0.092095 + - - 0.065762 + - 6.0e-06 + - -0.354044 + - - 0.713045 + - -1.094826 + - 0.132627 + - - 0.713107 + - 1.094703 + - 0.132847 + - - -1.410194 + - -0.000107 + - 1.18103 + - - -1.871873 + - -0.887368 + - -0.289264 + - - -1.871824 + - 0.887475 + - -0.289086 + - - 0.192161 + - 0.000111 + - -1.440291 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index 1f56a3ab84..4c9b2a1a91 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.77987105390328 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.377898 + - - 0.0 + - 0.0 + - 0.064309 + - - 1.073917 + - 0.0 + - -0.692635 + - - -1.073917 + - 0.0 + - -0.692635 + - - 0.936064 + - 0.0 + - 1.912091 + - - -0.936064 + - 0.0 + - 1.912091 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index c49f707756..a6a8b92312 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.9046015377821 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.544335 + - 1.795632 + - 0.00735 + - - 0.007341 + - 0.399979 + - 0.233701 + - - -1.311067 + - 0.377601 + - -0.18448 + - - -1.987899 + - -0.82384 + - 0.103731 + - - 0.728269 + - -0.564744 + - -0.501658 + - - 1.87819 + - -1.046085 + - 0.139579 + - - -0.022994 + - 2.517305 + - 0.59456 + - - 0.456914 + - 2.045233 + - -1.049916 + - - 1.592726 + - 1.854207 + - 0.301427 + - - 0.065442 + - 0.125426 + - 1.304196 + - - -3.025738 + - -0.681695 + - -0.191781 + - - -1.949674 + - -1.047621 + - 1.177812 + - - -1.563747 + - -1.664749 + - -0.449567 + - - 2.29566 + - -1.828225 + - -0.492455 + - - 2.637143 + - -0.265649 + - 0.273773 + - - 1.641753 + - -1.473049 + - 1.123162 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 37072c7a7a..f278fd4b6f 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.042695096642216 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.002173 + - 0.003042 + - 1.76161 + - - -0.000292 + - 0.000462 + - 0.248751 + - - -0.959001 + - 1.370226 + - -0.368727 + - - 1.667238 + - 0.144931 + - -0.363342 + - - -0.706917 + - -1.51672 + - -0.3636 + - - -1.025769 + - -0.08539 + - 2.122266 + - - 0.431814 + - 0.934275 + - 2.122312 + - - 0.586103 + - -0.83788 + - 2.125519 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index 21db8abf4a..39e6bdd27e 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.55951618009758 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.929256 + - -0.213862 + - -0.000198 + - - 0.688713 + - 0.175348 + - 9.5e-05 + - - -0.553513 + - 0.558803 + - 0.000383 + - - -1.735341 + - -0.368317 + - 3.0e-06 + - - 2.465061 + - -0.380076 + - -0.927745 + - - 2.465206 + - -0.381017 + - 0.927095 + - - -0.756244 + - 1.626423 + - 0.000938 + - - -1.418325 + - -1.410256 + - -0.000556 + - - -2.359195 + - -0.196476 + - 0.88012 + - - -2.359332 + - -0.195572 + - -0.87984 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index 0fc96e577b..935f532a7f 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.766437138873345 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.53019 + - 0.090898 + - -0.251314 + - - 1.230735 + - 0.7014 + - 0.255198 + - - -0.027777 + - -0.033069 + - -0.215297 + - - -0.104653 + - -1.435721 + - 0.186211 + - - -1.29313 + - 0.677841 + - 0.275317 + - - -2.546781 + - 0.132114 + - -0.212582 + - - 2.666551 + - -0.92665 + - 0.120628 + - - 3.393245 + - 0.67412 + - 0.072438 + - - 2.544957 + - 0.052739 + - -1.343575 + - - 1.168944 + - 1.744261 + - -0.070702 + - - 1.234457 + - 0.72179 + - 1.35132 + - - -0.04413 + - -0.022251 + - -1.312103 + - - 0.058545 + - -1.52623 + - 1.182518 + - - 0.590448 + - -1.997011 + - -0.285048 + - - -1.241464 + - 1.736069 + - 0.007615 + - - -1.303541 + - 0.638863 + - 1.371437 + - - -2.520464 + - -0.875193 + - -0.10237 + - - -2.639673 + - 0.309922 + - -1.204661 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index 9986dd2dff..ad4d47dea9 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {1,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.389001992480832 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.757883 + - -0.71241 + - 0.00517 + - - -0.475385 + - 0.036184 + - -0.319374 + - - -0.529617 + - 1.382461 + - 0.23174 + - - 0.738708 + - -0.672573 + - 0.267772 + - - 1.967689 + - 0.020236 + - -0.105294 + - - -1.891752 + - -0.77692 + - 1.086871 + - - -1.740828 + - -1.722068 + - -0.410832 + - - -2.624748 + - -0.193816 + - -0.409291 + - - -0.348881 + - 0.038903 + - -1.416324 + - - -1.209622 + - 1.949544 + - -0.255901 + - - 0.38 + - 1.815969 + - 0.127515 + - - 0.650481 + - -0.644933 + - 1.356846 + - - 0.719955 + - -1.726516 + - -0.041521 + - - 2.203184 + - -0.162393 + - -1.071828 + - - 2.747103 + - -0.285115 + - 0.459059 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index cbeeb71a2e..a5277b4db3 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.863986265408283 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.490051 + - -0.575271 + - 5.1e-05 + - - -2.160157 + - 0.066467 + - 5.2e-05 + - - 0.490051 + - 0.575271 + - 5.1e-05 + - - 2.160157 + - -0.066467 + - 5.2e-05 + - - -0.377002 + - -1.191599 + - 0.888215 + - - -0.377002 + - -1.191599 + - -0.888113 + - - 0.377002 + - 1.191599 + - -0.888113 + - - 0.377002 + - 1.191599 + - 0.888215 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 2a58f3d094..df61f34ec3 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.913231813736047 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - -0.003351 + - 1.869051 + - - -4.0e-06 + - 0.003359 + - 0.590805 + - - -4.0e-06 + - 0.003356 + - -0.590805 + - - 4.0e-06 + - -0.003365 + - -1.869051 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index b0f61bf99f..c2b9b9e207 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -102.7814500108638 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.682636 + - -0.313103 + - 0.505131 + - - 1.443278 + - 0.164103 + - -0.542489 + - - -0.682636 + - 0.313103 + - 0.505131 + - - -1.443278 + - -0.164103 + - -0.542489 + - - 0.60701 + - -1.398363 + - 0.404624 + - - 1.194848 + - -0.067054 + - 1.440025 + - - -0.60701 + - 1.398363 + - 0.404624 + - - -1.194848 + - 0.067054 + - 1.440025 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index 57e91f49d1..60237ff65f 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -74.04850159948583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.962329 + - -0.116851 + - 0.00027 + - - 1.711482 + - 0.513805 + - 0.000228 + - - 0.644292 + - -0.39614 + - 0.000286 + - - -0.644309 + - 0.39612 + - 0.000236 + - - -1.711498 + - -0.513824 + - 0.000295 + - - -2.962346 + - 0.11683 + - 0.000258 + - - 3.094897 + - -0.745663 + - -0.890054 + - - 3.094898 + - -0.745541 + - 0.890681 + - - 3.723386 + - 0.662078 + - 0.000216 + - - 0.68011 + - -1.043584 + - 0.887435 + - - 0.68011 + - -1.043698 + - -0.886779 + - - -0.680127 + - 1.043565 + - -0.886912 + - - -0.680126 + - 1.043678 + - 0.887302 + - - -3.723402 + - -0.662099 + - 0.000309 + - - -3.094913 + - 0.745638 + - 0.890586 + - - -3.094916 + - 0.745526 + - -0.890149 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index 782acac1e3..4cc734b848 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.000661652457292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.777493 + - -0.431364 + - 0.098059 + - - 0.674741 + - 0.936433 + - -0.351622 + - - -0.674703 + - 0.936351 + - 0.351504 + - - -1.77733 + - -0.431521 + - -0.098256 + - - 1.136388 + - -1.384254 + - -0.591114 + - - 1.22351 + - 1.837954 + - -0.071008 + - - 0.5477 + - 0.951466 + - -1.433403 + - - -0.547663 + - 0.951333 + - 1.433286 + - - -1.223554 + - 1.837838 + - 0.070942 + - - -1.136137 + - -1.384392 + - 0.590861 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index c55bdfcc16..a70b949437 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.61594837261165 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.233188 + - 0.022307 + - 0.0 + - - 0.11393 + - -0.001773 + - 0.0 + - - 1.379543 + - -0.145339 + - 0.0 + - - -1.801294 + - 0.023365 + - -0.925895 + - - -1.801294 + - 0.023365 + - 0.925895 + - - 2.022147 + - 0.737479 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index b3f23ae955..9dfb30112f 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 88.15869436841126 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.308186 + - -2.0e-05 + - 4.0e-06 + - - 1.679227 + - -1.2e-05 + - 2.0e-06 + - - 0.722774 + - 1.451192 + - 1.0e-06 + - - -0.849474 + - 0.696844 + - -1.0e-06 + - - -2.049116 + - 1.397892 + - -3.0e-06 + - - -3.240436 + - 0.695476 + - -5.0e-06 + - - -3.240444 + - -0.695443 + - -5.0e-06 + - - -2.049132 + - -1.397872 + - -4.0e-06 + - - -0.849482 + - -0.696838 + - -2.0e-06 + - - 0.722757 + - -1.451204 + - 0.0 + - - -2.048908 + - 2.480235 + - -2.0e-06 + - - -4.177937 + - 1.235511 + - -6.0e-06 + - - -4.177951 + - -1.235466 + - -7.0e-06 + - - -2.048937 + - -2.480215 + - -4.0e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index bfd0611ace..86dcbd024d 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.62846360797159 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.835017 + - -0.112366 + - 0.0 + - - 0.608829 + - 0.399888 + - 0.0 + - - -0.608831 + - -0.3999 + - 0.0 + - - -1.835018 + - 0.112353 + - 0.0 + - - 2.713565 + - 0.519337 + - 0.0 + - - 1.997741 + - -1.184552 + - 0.0 + - - 0.477973 + - 1.478637 + - 0.0 + - - -0.477974 + - -1.47865 + - 0.0 + - - -2.713566 + - -0.51935 + - 0.0 + - - -1.997743 + - 1.184539 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index fa238b0a10..05154e339f 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 123.47998700408179 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.886172 + - - 0.0 + - 0.0 + - 0.686274 + - - 0.0 + - 0.0 + - -0.686274 + - - 0.0 + - 0.0 + - -1.886172 + - - 0.0 + - 0.0 + - 2.949876 + - - 0.0 + - 0.0 + - -2.949876 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index 8ca66f45c8..4fbc40a59f 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.37087687704721 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.303132 + - 4.7e-05 + - -2.1e-05 + - - 0.678586 + - 1.4e-05 + - -5.0e-06 + - - -0.274888 + - 1.458778 + - 0.06328 + - - -1.874544 + - 0.695201 + - -0.304131 + - - -1.874509 + - -0.695278 + - 0.304175 + - - -0.27483 + - -1.45879 + - -0.063271 + - - -2.657473 + - 1.318899 + - 0.126878 + - - -2.00669 + - 0.653644 + - -1.385495 + - - -2.657421 + - -1.319008 + - -0.126817 + - - -2.006634 + - -0.653727 + - 1.385542 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index f743d4fa7b..f8ce8497c7 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.506480409392217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.989256 + - -0.639763 + - 0.198507 + - - -1.014016 + - 0.513917 + - -0.812608 + - - -0.002302 + - 1.35627 + - -0.048279 + - - 1.014217 + - 0.574954 + - 0.774091 + - - 2.065938 + - -0.561174 + - -0.178851 + - - -2.548783 + - 0.277022 + - 0.999878 + - - -0.503058 + - -0.122878 + - -1.536608 + - - -1.69258 + - 1.155709 + - -1.372796 + - - -0.534715 + - 2.034899 + - 0.626668 + - - 0.525546 + - 1.981829 + - -0.773992 + - - 0.524577 + - 0.006948 + - 1.563412 + - - 1.707839 + - 1.266923 + - 1.251883 + - - 1.179083 + - -1.559953 + - -0.278995 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index c861330136..e6e3181bbd 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.37250312800336 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.222622 + - 0.602664 + - 0.0 + - - 0.084337 + - 1.284062 + - 0.0 + - - -1.133283 + - 0.757382 + - 0.0 + - - -1.154294 + - -0.569083 + - 0.0 + - - -0.089316 + - -1.360181 + - 0.0 + - - 1.069976 + - -0.715155 + - 0.0 + - - 0.155468 + - 2.367186 + - 0.0 + - - -2.127842 + - -1.049102 + - 0.0 + - - 1.972386 + - -1.318374 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index b924637e7b..29ef68f2b4 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.314092630065406 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.518314 + - 0.497051 + - 0.27926 + - - -1.230999 + - 0.142819 + - -0.955673 + - - -0.360618 + - -1.074496 + - -0.668454 + - - 0.360321 + - -1.069635 + - 0.675918 + - - 1.230693 + - 0.14973 + - 0.95433 + - - 2.518006 + - 0.495036 + - -0.28313 + - - -3.168042 + - -0.669975 + - 0.172546 + - - -1.700487 + - 0.044857 + - -1.933685 + - - -0.627697 + - 1.051723 + - -0.98935 + - - 0.374867 + - -1.143684 + - -1.474687 + - - -0.976577 + - -1.976166 + - -0.728241 + - - 0.976286 + - -1.970844 + - 0.742221 + - - -0.375164 + - -1.132998 + - 1.48263 + - - 0.627384 + - 1.05885 + - 0.981436 + - - 1.700181 + - 0.058844 + - 1.933025 + - - 3.167743 + - -0.671184 + - -0.167983 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index 615b2e18a3..a80a950bd5 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {7,S} 12 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.91986435194013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.702804 + - 2.0e-06 + - 0.0 + - - 1.362043 + - 1.0e-06 + - 0.0 + - - 0.69312 + - 1.208253 + - 0.0 + - - -0.693122 + - 1.208252 + - 0.0 + - - -1.362043 + - -1.0e-06 + - 0.0 + - - -2.702804 + - -2.0e-06 + - 0.0 + - - -0.69312 + - -1.208253 + - 0.0 + - - 0.693122 + - -1.208252 + - 0.0 + - - 1.253769 + - 2.132911 + - 0.0 + - - -1.253772 + - 2.132909 + - 0.0 + - - -1.253769 + - -2.132911 + - 0.0 + - - 1.253772 + - -2.132909 + - 0.0 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 0c34647768..010032dc8c 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.43077007321459 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.00052 + - -1.377468 + - -0.280946 + - - -1.161702 + - -0.733247 + - 0.195595 + - - -1.162262 + - 0.732363 + - -0.195581 + - - -0.000524 + - 1.377468 + - 0.280946 + - - 1.161699 + - 0.733247 + - -0.195595 + - - 1.162259 + - -0.732363 + - 0.195581 + - - -1.216529 + - -0.820926 + - 1.29005 + - - -2.016335 + - -1.250769 + - -0.241518 + - - -1.217168 + - 0.820001 + - -1.290036 + - - -2.017284 + - 1.249235 + - 0.241542 + - - 1.216525 + - 0.820926 + - -1.29005 + - - 2.016332 + - 1.250769 + - 0.241518 + - - 1.217165 + - -0.82 + - 1.290036 + - - 2.01728 + - -1.249235 + - -0.241542 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index 4789410b82..2257b87628 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.99549688830745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.851013 + - -0.59625 + - -0.011948 + - - 1.919991 + - 0.335762 + - 0.117269 + - - 0.566087 + - 0.294614 + - -0.518404 + - - -0.566086 + - 0.294534 + - 0.518457 + - - -1.919989 + - 0.335792 + - -0.117211 + - - -2.851016 + - -0.596236 + - 0.011855 + - - 2.686041 + - -1.47885 + - -0.620889 + - - 3.8111 + - -0.51149 + - 0.481455 + - - 2.125307 + - 1.203546 + - 0.740582 + - - 0.445417 + - 1.167789 + - -1.169257 + - - 0.477608 + - -0.589411 + - -1.154543 + - - -0.477612 + - -0.589593 + - 1.154454 + - - -0.445411 + - 1.167605 + - 1.169449 + - - -2.125301 + - 1.203677 + - -0.740383 + - - -3.811102 + - -0.511391 + - -0.481536 + - - -2.68605 + - -1.478935 + - 0.620654 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index 54d127cce5..21de509441 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.36822575834282 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.43735 + - -1.096732 + - 0.0 + - - -1.113121 + - 0.030378 + - 0.0 + - - -0.354179 + - 1.154948 + - 0.0 + - - 0.867617 + - 0.677522 + - 0.0 + - - 0.833806 + - -0.662098 + - 0.0 + - - -2.191077 + - 0.044305 + - 0.0 + - - 1.782032 + - 1.249193 + - 0.0 + - - 1.592746 + - -1.319272 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index 1328a1553a..5c1aaed7cd 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.13360370953227 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.994427 + - 0.513172 + - 0.0 + - - -0.102569 + - 1.220551 + - 0.0 + - - -1.124095 + - 0.307039 + - 0.0 + - - -0.629994 + - -0.962923 + - 0.0 + - - 0.732828 + - -0.817541 + - 0.0 + - - 1.99959 + - 0.904661 + - 0.0 + - - -2.156625 + - 0.615569 + - 0.0 + - - -1.106603 + - -1.927381 + - 0.0 + - - 1.40992 + - -1.557362 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 8f54f24af0..5bc18b0e6e 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.995011627810456 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.999753 + - 0.408417 + - 0.0 + - - -0.080018 + - 1.194253 + - 0.0 + - - -1.09977 + - 0.353271 + - 0.0 + - - -0.670472 + - -0.986666 + - 0.0 + - - 0.699247 + - -0.905645 + - 0.0 + - - 1.910158 + - 0.829409 + - 0.0 + - - -2.107846 + - 0.736295 + - 0.0 + - - -1.271395 + - -1.879182 + - 0.0 + - - 1.463781 + - -1.664275 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index 9020779c1b..692fa509be 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.171111647968505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.935091 + - -1.497255 + - 0.259074 + - - -0.714028 + - -0.126964 + - -0.365318 + - - -1.909036 + - 0.790805 + - -0.139979 + - - 0.755958 + - 0.724106 + - 0.292632 + - - 2.07256 + - -0.36644 + - -0.27217 + - - -0.093204 + - -2.16703 + - 0.081489 + - - -1.078156 + - -1.407082 + - 1.337602 + - - -1.825438 + - -1.965267 + - -0.169062 + - - -0.553833 + - -0.240839 + - -1.441176 + - - -2.073837 + - 0.956332 + - 0.927198 + - - -1.763212 + - 1.759864 + - -0.618089 + - - -2.811564 + - 0.335359 + - -0.552336 + - - 3.013698 + - 0.133962 + - -0.048112 + - - 2.059046 + - -1.32642 + - 0.242771 + - - 2.010786 + - -0.524469 + - -1.349625 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index ca0cac8c4a..7beaa922e8 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.119124970282755 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.073638 + - -0.108164 + - 0.021496 + - - -0.509694 + - 0.994874 + - -0.286801 + - - -1.736713 + - 0.38182 + - 0.353029 + - - -2.104807 + - -0.846914 + - -0.214407 + - - -0.617489 + - 1.064479 + - -1.366043 + - - -0.285614 + - 1.971767 + - 0.134653 + - - -2.574366 + - 1.062738 + - 0.181095 + - - -1.588778 + - 0.300285 + - 1.436442 + - - -1.382022 + - -1.466632 + - -0.083621 + isotopes: + - 79 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Br + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index bbdb95766c..e30be203fc 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.24116403529793 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.221974 + - 1.54899 + - 0.013685 + - - 0.241785 + - 0.43231 + - 0.345254 + - - 0.96611 + - -1.212106 + - 0.007807 + - - -1.110467 + - 0.640732 + - -0.336142 + - - -2.206487 + - -0.311152 + - 0.117316 + - - 2.175693 + - 1.401678 + - 0.519116 + - - 1.410407 + - 1.587531 + - -1.062101 + - - 0.812222 + - 2.51606 + - 0.315977 + - - 0.086699 + - 0.405218 + - 1.428035 + - - 1.176088 + - -1.014794 + - -1.301946 + - - -0.971967 + - 0.566056 + - -1.419699 + - - -1.421479 + - 1.67199 + - -0.138329 + - - -2.379817 + - -0.221619 + - 1.19249 + - - -1.939292 + - -1.34701 + - -0.093448 + - - -3.146044 + - -0.090353 + - -0.391072 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 44d963deff..92c4a41e8c 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.89317379747558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.056553 + - -0.000414 + - -0.000267 + - - 0.599296 + - -0.000156 + - -0.000272 + - - -0.599203 + - 8.1e-05 + - -0.000242 + - - -2.05646 + - 0.000415 + - -0.000174 + - - 2.44604 + - 0.8741 + - -0.524221 + - - 2.445744 + - -0.891539 + - -0.495669 + - - 2.445866 + - 0.016005 + - 1.019123 + - - -2.445612 + - 0.863886 + - -0.542375 + - - -2.445723 + - 0.038412 + - 1.018661 + - - -2.44604 + - -0.900764 + - -0.476725 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index ae6d309cf2..7922146a0f 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 C u0 p0 c0 {1,T} {3,S} 6 C u0 p0 c0 {2,T} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.42614328471402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 3.122674 + - - 0.0 + - 0.0 + - 1.972253 + - - 0.0 + - 0.0 + - 0.600231 + - - 0.0 + - 0.0 + - -0.600231 + - - 0.0 + - 0.0 + - -1.972253 + - - 0.0 + - 0.0 + - -3.122674 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 81ac060a1e..da3e324826 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.739387284726426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.337888 + - 1.445407 + - -0.009301 + - - 0.272468 + - 0.432745 + - 0.357174 + - - 0.870852 + - -1.227618 + - -0.059208 + - - -1.059456 + - 0.69821 + - -0.325158 + - - -2.192933 + - -0.214287 + - 0.117243 + - - 1.50576 + - 1.454296 + - -1.087308 + - - 2.2818 + - 1.22169 + - 0.485948 + - - 1.013042 + - 2.442362 + - 0.29783 + - - 0.135301 + - 0.403013 + - 1.438551 + - - -0.917608 + - 0.633586 + - -1.407365 + - - -1.320543 + - 1.73875 + - -0.10527 + - - -2.351323 + - -0.146982 + - 1.196056 + - - -3.125202 + - 0.063849 + - -0.375613 + - - -1.97796 + - -1.254746 + - -0.126631 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 5a9d9a6255..1f3ba23dc8 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.06618409507009 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.415246 + - -0.27413 + - -0.066374 + - - 0.098926 + - 0.897597 + - 0.285147 + - - -1.204467 + - 0.443183 + - -0.335978 + - - -1.683632 + - -0.757892 + - 0.208452 + - - 0.413886 + - 1.85813 + - -0.117717 + - - 0.017459 + - 0.955517 + - 1.368263 + - - -1.960338 + - 1.203402 + - -0.125173 + - - -1.088542 + - 0.376058 + - -1.424447 + - - -1.021246 + - -1.4375 + - 0.058966 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index 7a4ce93b87..e97e0c37c0 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.4729026974419193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.229746 + - -0.273661 + - 0.01459 + - - -0.010321 + - 0.533225 + - -0.026015 + - - -1.187642 + - -0.252098 + - -0.051199 + - - 1.269939 + - -1.214851 + - -0.518552 + - - 2.141441 + - 0.130953 + - 0.432729 + - - -0.050959 + - 1.13652 + - -0.942833 + - - -0.02739 + - 1.245524 + - 0.810539 + - - -1.155393 + - -0.856014 + - 0.692927 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index 04040d6929..daf039eea9 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.92708288157327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.622955 + - -1.444424 + - -0.102404 + - - -0.418041 + - 0.006054 + - 0.31652 + - - 0.690845 + - 0.598639 + - -0.334095 + - - 1.941368 + - 0.122141 + - 0.078978 + - - -1.622822 + - 0.864679 + - -0.014429 + - - -0.760105 + - -1.504563 + - -1.184096 + - - 0.224424 + - -2.07259 + - 0.174657 + - - -1.510314 + - -1.854435 + - 0.382873 + - - -0.241982 + - 0.03886 + - 1.403033 + - - 2.046771 + - 0.167397 + - 1.171565 + - - 2.696571 + - 0.764679 + - -0.372257 + - - 2.126299 + - -0.909094 + - -0.244263 + - - -2.512064 + - 0.490409 + - 0.49497 + - - -1.80836 + - 0.851965 + - -1.090241 + - - -1.450953 + - 1.896261 + - 0.292615 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index c6cfb4f38e..e8f9a6691e 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.800804294769215 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.980518 + - -1.345909 + - 0.078105 + - - 1.442887 + - -0.057441 + - -0.531761 + - - 0.556372 + - 0.769898 + - 0.400897 + - - 0.126828 + - 2.070682 + - -0.268493 + - - -0.641657 + - -0.009051 + - 0.953598 + - - -1.832854 + - -0.642042 + - -0.268836 + - - 1.18362 + - -2.061815 + - 0.291797 + - - 2.506047 + - -1.148378 + - 1.015695 + - - 2.681865 + - -1.834628 + - -0.599518 + - - 0.884874 + - -0.282266 + - -1.446058 + - - 2.283005 + - 0.570575 + - -0.840636 + - - 1.159473 + - 1.025754 + - 1.281864 + - - -0.449127 + - 2.697435 + - 0.415789 + - - -0.494433 + - 1.86871 + - -1.14328 + - - 0.997016 + - 2.642385 + - -0.596051 + - - -1.238195 + - 0.644994 + - 1.591898 + - - -0.315544 + - -0.841516 + - 1.575651 + - - -1.068352 + - -1.625487 + - -0.760114 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 9e52e0a6b9..14f0954b86 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.69773884134307 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.721081 + - -0.783273 + - 0.00653 + - - -0.46028 + - 0.001863 + - -0.340456 + - - -0.585019 + - 1.455689 + - 0.101731 + - - 0.769951 + - -0.680709 + - 0.272335 + - - 2.071482 + - -0.118568 + - -0.049989 + - - -1.650094 + - -1.819684 + - -0.330457 + - - -2.604798 + - -0.339116 + - -0.455286 + - - -1.882363 + - -0.794646 + - 1.088367 + - - -0.334921 + - -0.015041 + - -1.430384 + - - -1.462611 + - 1.92826 + - -0.343348 + - - -0.68823 + - 1.518958 + - 1.189331 + - - 0.286426 + - 2.045243 + - -0.18942 + - - 0.775159 + - -1.731193 + - -0.032978 + - - 0.665544 + - -0.681406 + - 1.362842 + - - 2.164877 + - 0.820853 + - 0.310505 + - - 2.205489 + - -0.072134 + - -1.051737 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index d74a466e13..0cf0bad27e 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.04788657725333 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.999023 + - -1.45931 + - -0.096107 + - - -0.877957 + - -0.002135 + - 0.333863 + - - -2.160569 + - 0.765232 + - 0.018336 + - - 0.307085 + - 0.699907 + - -0.329231 + - - 1.956511 + - 0.082329 + - 0.115049 + - - -1.872243 + - -1.926438 + - 0.362354 + - - -1.112981 + - -1.53374 + - -1.181965 + - - -0.122748 + - -2.038971 + - 0.196807 + - - -0.714167 + - 0.024977 + - 1.415524 + - - -3.019431 + - 0.306709 + - 0.511479 + - - -2.09698 + - 1.803642 + - 0.350012 + - - -2.357343 + - 0.767539 + - -1.05747 + - - 0.328646 + - 1.749621 + - -0.030558 + - - 0.203077 + - 0.68148 + - -1.416281 + - - 1.91284 + - -1.060404 + - -0.580581 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index 1f67dcfffd..3d58277c7c 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.37957388636932 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.693638 + - 0.798836 + - 0.008156 + - - -0.446318 + - -0.007598 + - -0.338327 + - - -0.569893 + - -1.452933 + - 0.131232 + - - 0.784621 + - 0.661849 + - 0.250107 + - - 1.941915 + - -0.023356 + - -0.189461 + - - -1.6265 + - 1.824264 + - -0.361662 + - - -2.583214 + - 0.342516 + - -0.428898 + - - -1.842145 + - 0.840211 + - 1.091058 + - - -0.31992 + - -0.005685 + - -1.425952 + - - 0.326839 + - -2.021834 + - -0.111987 + - - -0.71434 + - -1.492244 + - 1.215212 + - - -1.426467 + - -1.94158 + - -0.337233 + - - 0.71377 + - 0.644396 + - 1.347584 + - - 0.814556 + - 1.712724 + - -0.066507 + - - 2.71105 + - 0.371344 + - 0.220753 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index ba5611b185..62e3800492 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.811548694213489 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.460605 + - -1.520632 + - -0.190204 + - - -0.429626 + - -0.008256 + - 0.030019 + - - -0.491802 + - 0.234789 + - 1.470766 + - - -1.647854 + - 0.635469 + - -0.622054 + - - 0.845646 + - 0.589117 + - -0.598097 + - - 2.052195 + - 0.055009 + - 0.022313 + - - -1.393472 + - -1.933072 + - 0.19441 + - - 0.358243 + - -2.00855 + - 0.342764 + - - -0.379025 + - -1.766047 + - -1.252167 + - - 0.40832 + - -0.006551 + - 1.872537 + - - -0.628311 + - 1.223503 + - 1.646876 + - - -1.637312 + - 1.720507 + - -0.484366 + - - -2.562662 + - 0.245319 + - -0.174456 + - - -1.672328 + - 0.433671 + - -1.69467 + - - 0.815452 + - 0.43782 + - -1.686922 + - - 0.830082 + - 1.668802 + - -0.42486 + - - 2.279115 + - -0.858054 + - -0.346603 + - - 2.846477 + - 0.653119 + - -0.150891 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index d8e0e6ddc3..496b3a9319 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.823834000631607 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.796954 + - 0.924545 + - 1.260793 + - - 0.663707 + - 0.082714 + - -0.005795 + - - -0.918097 + - -0.853904 + - -0.013079 + - - -2.168886 + - 0.440288 + - 0.012488 + - - 1.743793 + - -0.99912 + - -0.027329 + - - 0.785636 + - 0.963163 + - -1.247013 + - - 1.775385 + - 1.412736 + - 1.279784 + - - 0.040081 + - 1.709267 + - 1.304463 + - - 0.702792 + - 0.3052 + - 2.153366 + - - -3.130289 + - -0.072144 + - 0.008936 + - - -2.116163 + - 1.076547 + - -0.870344 + - - -2.108113 + - 1.049077 + - 0.913977 + - - 2.731009 + - -0.531051 + - -0.024576 + - - 1.671165 + - -1.64646 + - 0.848313 + - - 1.663176 + - -1.619201 + - -0.921797 + - - 0.028508 + - 1.748753 + - -1.259667 + - - 1.763923 + - 1.451843 + - -1.259793 + - - 0.683334 + - 0.371582 + - -2.157346 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index c4023cd0dc..a101d616d4 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.699886143316444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.123185 + - -0.842627 + - -1.452633 + - - -0.244402 + - -0.386814 + - 0.001403 + - - -0.9461 + - 1.31603 + - -0.071772 + - - -1.20877 + - -1.303213 + - 0.751164 + - - 1.118917 + - -0.395893 + - 0.711952 + - - 2.238952 + - 0.387392 + - 0.043414 + - - 0.478893 + - -0.15524 + - -2.047309 + - - 0.35136 + - -1.826426 + - -1.486981 + - - -1.106862 + - -0.922327 + - -1.917462 + - - -1.071988 + - 1.49082 + - 1.250991 + - - -0.834505 + - -2.330949 + - 0.736042 + - - -2.198281 + - -1.288475 + - 0.29412 + - - -1.309789 + - -0.999015 + - 1.794958 + - - 1.421854 + - -1.444684 + - 0.809977 + - - 0.973071 + - -0.026299 + - 1.731267 + - - 1.947582 + - 1.425691 + - -0.120298 + - - 2.513797 + - -0.044479 + - -0.920165 + - - 3.13103 + - 0.379884 + - 0.671203 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index 79823f4217..266e6265e9 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.124221386734142 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.253038 + - -0.802473 + - 0.334829 + - - 4.2e-05 + - -0.004688 + - -0.018191 + - - 0.001234 + - 0.195827 + - -1.471382 + - - 0.003816 + - 1.321983 + - 0.751822 + - - 1.247916 + - -0.81016 + - 0.335818 + - - -1.264724 + - -1.748581 + - -0.207464 + - - -2.154972 + - -0.245302 + - 0.067446 + - - -1.293715 + - -1.009784 + - 1.405777 + - - -0.810603 + - 0.733105 + - -1.751663 + - - 0.816581 + - 0.728101 + - -1.75102 + - - -0.878731 + - 1.915143 + - 0.499285 + - - 0.890191 + - 1.909706 + - 0.499984 + - - 0.002889 + - 1.159254 + - 1.83232 + - - 1.254213 + - -1.756323 + - -0.206467 + - - 2.153468 + - -0.258545 + - 0.069149 + - - 1.28647 + - -1.017714 + - 1.406798 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index f6ac85fc1b..de02d757d7 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.197338788520977 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.836574 + - 0.722667 + - 1.253044 + - - 0.341434 + - 0.005156 + - 0.000111 + - - -1.498308 + - -0.074501 + - 0.000201 + - - 0.836637 + - 0.718402 + - -1.255229 + - - 0.812003 + - -1.448873 + - 0.002595 + - - 0.491053 + - 1.757903 + - 1.276479 + - - 0.482345 + - 0.224667 + - 2.155834 + - - 1.930322 + - 0.732812 + - 1.268671 + - - -1.715183 + - 1.247932 + - -0.002051 + - - 0.482454 + - 0.217335 + - -2.156338 + - - 0.491115 + - 1.753552 + - -1.282202 + - - 1.930385 + - 0.728496 + - -1.270835 + - - 0.45832 + - -1.978087 + - 0.889006 + - - 1.904016 + - -1.47761 + - 0.002671 + - - 0.458365 + - -1.981098 + - -0.882029 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index 7385f7070a..723f75710e 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 80.70434244098098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.994768 + - 0.036973 + - 0.000136 + - - 0.550648 + - 0.01631 + - -5.7e-05 + - - -0.189039 + - 1.104916 + - 0.001064 + - - -1.405654 + - 0.593059 + - 0.000359 + - - -1.397013 + - -0.750263 + - -0.001127 + - - -0.143364 + - -1.097984 + - -0.001369 + - - 2.351096 + - 0.551068 + - 0.8906 + - - 2.351302 + - 0.5531 + - -0.889069 + - - 2.334032 + - -0.994774 + - -0.001002 + - - -2.301116 + - 1.190361 + - 0.000917 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index c5dd857749..84595f6ca4 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.900217596262884 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.369731 + - -1.165481 + - 0.358891 + - - 0.609775 + - 0.157316 + - 0.437321 + - - 1.327938 + - 1.261029 + - -0.336975 + - - -0.789627 + - -0.031617 + - -0.137445 + - - -1.818535 + - 0.196543 + - 0.720002 + - - -0.974416 + - -0.3649 + - -1.28855 + - - 0.872534 + - -1.947486 + - 0.935546 + - - 1.433352 + - -1.496269 + - -0.678245 + - - 2.381694 + - -1.044162 + - 0.74897 + - - 0.530779 + - 0.456958 + - 1.486931 + - - 0.800866 + - 2.21349 + - -0.257725 + - - 1.390461 + - 0.993902 + - -1.392368 + - - 2.339647 + - 1.397085 + - 0.048877 + - - -1.668954 + - 0.471869 + - 1.671123 + - - -2.757811 + - 0.083535 + - 0.382363 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index 15e5f8d19d..15eeb41e51 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.147510129487916 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.085737 + - 1.263166 + - -0.111863 + - - 0.399442 + - -1.9e-05 + - 0.389015 + - - 1.085683 + - -1.263256 + - -0.111805 + - - -1.388817 + - 1.0e-05 + - 0.016611 + - - 0.601601 + - 2.158364 + - 0.276855 + - - 1.057278 + - 1.308142 + - -1.203326 + - - 2.134504 + - 1.271968 + - 0.196039 + - - 0.411464 + - 6.0e-06 + - 1.481945 + - - 0.601509 + - -2.158416 + - 0.276954 + - - 1.057223 + - -1.30828 + - -1.203266 + - - 2.13445 + - -1.272089 + - 0.196098 + - - -1.26605 + - -2.5e-05 + - -1.318739 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index 814b6e5458..833878020c 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.67925634826353 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.179919 + - -0.791829 + - 0.102435 + - - 0.002486 + - 0.044955 + - -0.361834 + - - -0.065112 + - 1.364492 + - 0.160577 + - - 1.328222 + - -0.533256 + - 0.089168 + - - -1.192882 + - -0.852613 + - 1.192587 + - - -2.125042 + - -0.35393 + - -0.229005 + - - -1.122776 + - -1.803889 + - -0.302983 + - - -0.005713 + - 0.088761 + - -1.460029 + - - -0.909174 + - 1.747591 + - -0.082663 + - - 1.467564 + - -1.536067 + - -0.317468 + - - 1.361207 + - -0.590515 + - 1.179046 + - - 2.151716 + - 0.096975 + - -0.246855 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index 1fe2c02d76..8c3d8f6296 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 91.67167695252715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.251864 + - -5.0e-06 + - -4.0e-05 + - - -0.114347 + - 3.1e-05 + - -9.1e-05 + - - -1.331561 + - 6.2e-05 + - -0.000137 + - - 1.802591 + - 0.930496 + - -1.9e-05 + - - 1.802543 + - -0.930534 + - -1.9e-05 + - - -2.394873 + - 9.0e-05 + - -0.000177 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index 2fd44dc187..b0ffd0fe0a 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.995979567055418 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.806117 + - -1.519654 + - 0.225496 + - - -0.794398 + - -0.005876 + - 0.012178 + - - -0.870428 + - 0.710202 + - 1.360417 + - - -2.002046 + - 0.392356 + - -0.843569 + - - 0.463161 + - 0.425079 + - -0.76271 + - - 2.079232 + - 0.083071 + - -0.004044 + - - -1.743168 + - -1.831334 + - 0.691485 + - - 0.009413 + - -1.834228 + - 0.878896 + - - -0.711334 + - -2.052791 + - -0.72448 + - - -0.896558 + - 1.794678 + - 1.226644 + - - -1.775194 + - 0.416865 + - 1.897131 + - - -0.009575 + - 0.466259 + - 1.984327 + - - -2.015821 + - 1.469083 + - -1.029316 + - - -2.933622 + - 0.128033 + - -0.338815 + - - -1.988002 + - -0.117448 + - -1.810021 + - - 0.45377 + - 1.509471 + - -0.893348 + - - 0.45581 + - -0.014466 + - -1.761311 + - - 2.104844 + - -1.234751 + - -0.237032 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 1e0f18f2e2..71354ef4ab 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.903713013180234 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.054581 + - -1.25561 + - 0.214206 + - - -1.372688 + - -0.576043 + - -0.171918 + - - -1.169143 + - 0.898281 + - 0.048466 + - - 0.101187 + - 1.277315 + - 0.086002 + - - 1.269186 + - -0.025542 + - -0.052686 + - - 0.155946 + - -2.144598 + - -0.37614 + - - -0.052345 + - -1.524752 + - 1.271082 + - - -2.19947 + - -0.979419 + - 0.415239 + - - -1.60951 + - -0.75639 + - -1.22713 + - - -1.996076 + - 1.593803 + - 0.096965 + - - 0.460266 + - 2.29315 + - 0.168751 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index 2412fa8366..e8575aca29 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.10609188750444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.975389 + - -1.201263 + - 0.838469 + - - -0.702244 + - -0.319668 + - -0.37875 + - - -1.805226 + - 0.724993 + - -0.53428 + - - 0.702255 + - 0.319662 + - -0.378743 + - - 1.80524 + - -0.725001 + - -0.534236 + - - 0.975379 + - 1.201277 + - 0.838467 + - - -1.942067 + - -1.698661 + - 0.738032 + - - -0.218005 + - -1.976566 + - 0.962996 + - - -1.007131 + - -0.609771 + - 1.756446 + - - -0.739768 + - -0.96373 + - -1.264989 + - - -1.877731 + - 1.364153 + - 0.34879 + - - -2.776773 + - 0.245032 + - -0.668289 + - - -1.625539 + - 1.366882 + - -1.399605 + - - 0.739795 + - 0.963709 + - -1.264991 + - - 1.877729 + - -1.364147 + - 0.348845 + - - 2.776789 + - -0.245043 + - -0.668235 + - - 1.625569 + - -1.366904 + - -1.399554 + - - 1.007105 + - 0.6098 + - 1.756453 + - - 0.217992 + - 1.976581 + - 0.962967 + - - 1.942058 + - 1.698674 + - 0.738039 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index 6d07f1d9c9..85430ac8d2 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.346808804176074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.004047 + - -1.340756 + - 0.000136 + - - -1.240131 + - -1.8e-05 + - 0.000268 + - - -0.004086 + - 1.340756 + - 0.000135 + - - 1.329275 + - 0.660843 + - -9.0e-06 + - - 1.329295 + - -0.660804 + - -8.0e-06 + - - -0.134414 + - -1.97033 + - -0.882518 + - - -0.134223 + - -1.970329 + - 0.88282 + - - -0.134281 + - 1.970326 + - 0.882818 + - - -0.134471 + - 1.970325 + - -0.88252 + - - 2.235653 + - 1.254168 + - -0.000107 + - - 2.23569 + - -1.254102 + - -0.000105 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index c41f3d3327..c7e15fcc10 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.484596291595294 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.434029 + - 1.174972 + - 0.171054 + - - 0.978893 + - 0.988231 + - -0.223753 + - - 0.609446 + - -0.776708 + - -0.388143 + - - 0.740783 + - -1.37577 + - 0.959957 + - - -1.18151 + - -0.622709 + - -0.732686 + - - -1.947637 + - 0.00039 + - 0.381628 + - - -2.690971 + - 1.089343 + - 0.258197 + - - 2.652657 + - 2.235187 + - 0.30244 + - - 3.108771 + - 0.780487 + - -0.590692 + - - 2.640608 + - 0.663409 + - 1.111141 + - - 0.755399 + - 1.447306 + - -1.190211 + - - 0.302136 + - 1.397661 + - 0.527601 + - - -1.491733 + - -1.657945 + - -0.892154 + - - -1.287119 + - -0.079926 + - -1.674489 + - - -1.85634 + - -0.492981 + - 1.343434 + - - -2.795449 + - 1.604169 + - -0.691022 + - - -3.230569 + - 1.500057 + - 1.102067 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index b537fcafda..bbdea4f136 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.89743961292637 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.397179 + - -1.423351 + - -0.313309 + - - -1.155896 + - -0.040939 + - 0.286912 + - - -2.47913 + - 0.676063 + - 0.53872 + - - -0.251499 + - 0.825675 + - -0.591355 + - - 1.115546 + - 0.242846 + - -0.927385 + - - 2.21145 + - -0.053992 + - 0.493266 + - - -2.082113 + - -2.001755 + - 0.309427 + - - -0.474733 + - -2.000017 + - -0.406948 + - - -1.841795 + - -1.340781 + - -1.30947 + - - -0.659436 + - -0.168751 + - 1.254443 + - - -3.117561 + - 0.099796 + - 1.211036 + - - -3.025614 + - 0.820519 + - -0.397698 + - - -2.318043 + - 1.658576 + - 0.986852 + - - -0.769413 + - 1.020269 + - -1.538922 + - - -0.110753 + - 1.794827 + - -0.105084 + - - 1.02955 + - -0.678881 + - -1.502075 + - - 1.672152 + - 0.947072 + - -1.546995 + - - 1.535994 + - -1.082435 + - 1.021709 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index c9f0780489..a98d0ac08d 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.217094728499276 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.168574 + - 1.611005 + - 0.424493 + - - 0.447326 + - 0.279239 + - 0.5869 + - - 1.344904 + - -1.066324 + - -0.268178 + - - -1.054046 + - 0.354961 + - 0.250441 + - - -1.337632 + - 0.644681 + - -1.220057 + - - -1.804213 + - -0.889988 + - 0.710889 + - - 1.208819 + - 1.918677 + - -0.621942 + - - 0.649579 + - 2.393187 + - 0.984487 + - - 2.192483 + - 1.543753 + - 0.790457 + - - 0.526664 + - -0.024677 + - 1.634443 + - - 1.41917 + - -0.476863 + - -1.469126 + - - -1.430043 + - 1.203981 + - 0.834562 + - - -1.023215 + - -0.192021 + - -1.847833 + - - -2.408033 + - 0.788241 + - -1.376134 + - - -0.831101 + - 1.545974 + - -1.569228 + - - -2.876695 + - -0.776722 + - 0.542537 + - - -1.649264 + - -1.076339 + - 1.776022 + - - -1.465918 + - -1.770652 + - 0.161497 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index dc76d94d17..ecf2737ebe 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.885864026818524 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.943946 + - -0.506915 + - 0.450166 + - - 0.74766 + - 0.255989 + - -0.065736 + - - -0.620237 + - -0.233599 + - 0.393662 + - - -1.074981 + - -1.350998 + - -0.554423 + - - -1.636052 + - 0.898462 + - 0.444952 + - - 0.869632 + - 1.195222 + - -0.810912 + - - 2.834936 + - -0.240956 + - -0.113847 + - - 1.774506 + - -1.5843 + - 0.407481 + - - 2.094068 + - -0.248034 + - 1.501921 + - - -0.498795 + - -0.666135 + - 1.392165 + - - -0.359757 + - -2.174648 + - -0.592386 + - - -2.033513 + - -1.754879 + - -0.225631 + - - -1.198817 + - -0.959472 + - -1.56592 + - - -1.750434 + - 1.352158 + - -0.539594 + - - -1.32338 + - 1.681943 + - 1.136429 + - - -2.607229 + - 0.521224 + - 0.769908 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index c3e540f469..1f847dd659 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.7648710984407258 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.577819 + - -0.022453 + - 4.8e-05 + - - 1.261898 + - 0.738299 + - 1.0e-05 + - - 0.0 + - -0.088049 + - 1.3e-05 + - - -1.261897 + - 0.7383 + - -2.4e-05 + - - -2.577818 + - -0.022452 + - -2.3e-05 + - - 0.0 + - -1.415348 + - 4.6e-05 + - - 2.670578 + - -0.657708 + - -0.882678 + - - 3.418045 + - 0.673087 + - 4.2e-05 + - - 2.670553 + - -0.657661 + - 0.882812 + - - 1.227225 + - 1.404771 + - 0.86944 + - - 1.227249 + - 1.404725 + - -0.869457 + - - -1.227224 + - 1.404728 + - -0.869488 + - - -1.227247 + - 1.404769 + - 0.86941 + - - -2.670553 + - -0.657705 + - -0.882754 + - - -2.670577 + - -0.657663 + - 0.882736 + - - -3.418044 + - 0.673089 + - -5.1e-05 + - - 0.919194 + - -1.98619 + - 7.3e-05 + - - -0.919194 + - -1.98619 + - 4.8e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 4773cc649d..461a2213b0 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.606115400294605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.120661 + - 0.025673 + - -3.0e-06 + - - 0.631509 + - 0.025421 + - -0.00013 + - - -0.030939 + - -1.097295 + - -0.000906 + - - -1.365787 + - -0.760062 + - -0.000802 + - - -1.475108 + - 0.566454 + - 3.9e-05 + - - -0.25481 + - 1.139427 + - 0.000509 + - - 2.504769 + - 0.541675 + - -0.881234 + - - 2.504618 + - 0.540524 + - 0.881967 + - - 2.494135 + - -0.996558 + - -0.000638 + - - -2.478024 + - 0.960898 + - 0.000207 + - - -0.010271 + - 2.187062 + - 0.0012 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index 413d5529c7..50e3ad6d77 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.760868141993324 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.48676 + - -1.229358 + - 0.296937 + - - -0.882943 + - -1.008343 + - -0.320674 + - - -1.433226 + - 0.346045 + - 0.120939 + - - -0.339765 + - 1.372884 + - 0.059269 + - - 0.938193 + - 1.033667 + - -0.074393 + - - 1.418094 + - -0.231442 + - -0.099762 + - - 0.411437 + - -1.216685 + - 1.391206 + - - 0.922179 + - -2.179282 + - -0.00991 + - - -0.7854 + - -1.034338 + - -1.408782 + - - -1.547764 + - -1.823796 + - -0.030567 + - - -2.263439 + - 0.644263 + - -0.523782 + - - -1.842671 + - 0.278199 + - 1.134362 + - - -0.588081 + - 2.425202 + - 0.084632 + - - 1.734122 + - 1.759079 + - -0.184432 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index a3c4ad5b0b..876dd98043 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {6,S} 10 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.08995508514984 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.208782 + - -0.187739 + - 0.0 + - - 1.044869 + - -0.006739 + - 0.0 + - - 0.053054 + - 1.148828 + - 0.0 + - - 0.042278 + - -0.959871 + - 0.0 + - - -0.948879 + - 0.029271 + - 0.0 + - - -2.248602 + - -0.155877 + - 0.0 + - - 0.087187 + - 1.7689 + - -0.893828 + - - 0.087187 + - 1.7689 + - 0.893828 + - - -2.912295 + - 0.69593 + - 0.0 + - - -2.669803 + - -1.151155 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index 5adf37cc2b..14af90c220 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.471786932433 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.42969 + - -0.166134 + - -7.5e-05 + - - 0.942766 + - -0.035405 + - -1.3e-05 + - - 0.045955 + - -1.058278 + - 0.000277 + - - -1.549462 + - -0.447252 + - 0.000239 + - - -0.911685 + - 1.14381 + - -0.000165 + - - 0.379535 + - 1.216855 + - -0.000264 + - - 2.73347 + - -1.212246 + - 0.000148 + - - 2.852944 + - 0.321398 + - 0.87958 + - - 2.852834 + - 0.320991 + - -0.88001 + - - 0.247219 + - -2.116856 + - 0.000506 + - - -1.56185 + - 2.007335 + - -0.000321 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index ed6cca066e..351e674320 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 87.35239471267352 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.21934 + - -0.148485 + - 0.0 + - - 2.076485 + - -0.042811 + - 0.0 + - - 0.649027 + - 0.046375 + - 0.0 + - - -0.177953 + - -1.038153 + - 0.0 + - - -1.793199 + - -0.513228 + - 0.0 + - - -1.24862 + - 1.117063 + - 0.0 + - - 0.034152 + - 1.269628 + - 0.0 + - - 0.096879 + - -2.079719 + - 0.0 + - - -1.94865 + - 1.940214 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index 4b23f12485..009ac3e1e4 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.868792849367168 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.147334 + - 0.006828 + - -0.003303 + - - 0.666099 + - 0.10626 + - -0.001268 + - - -0.017914 + - 1.168 + - 0.030174 + - - -1.423318 + - 0.767772 + - 0.017243 + - - -1.388133 + - -0.773083 + - -0.028965 + - - 0.012884 + - -1.081702 + - -0.037362 + - - 2.484595 + - -0.515526 + - -0.899685 + - - 2.579888 + - 1.002798 + - 0.026882 + - - 2.483466 + - -0.568384 + - 0.860552 + - - -1.925227 + - 1.147559 + - 0.908859 + - - -1.924067 + - 1.200351 + - -0.850661 + - - -1.836807 + - -1.191454 + - -0.930192 + - - -1.837898 + - -1.24471 + - 0.84501 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index 57df01df3b..6b902f9e25 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.708510290482387 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.093855 + - 0.013541 + - 0.000126 + - - 0.61441 + - 0.107907 + - 0.000199 + - - -0.254938 + - 1.146393 + - -0.000852 + - - -1.52201 + - 0.514109 + - 5.0e-06 + - - -1.419103 + - -0.781928 + - 0.001435 + - - -0.066704 + - -1.042387 + - 0.001562 + - - 2.444834 + - -0.524845 + - -0.881507 + - - 2.445049 + - -0.522845 + - 0.882892 + - - 2.530507 + - 1.010219 + - -0.001056 + - - -0.028041 + - 2.197663 + - -0.002049 + - - -2.504393 + - 0.960846 + - -0.000374 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index 733ea4a788..244002e7da 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.02273486537135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.162091 + - -0.148596 + - 3.3e-05 + - - -0.234454 + - 0.395556 + - 5.0e-06 + - - -1.228722 + - -0.274831 + - -0.000732 + - - 1.69577 + - 0.224407 + - 0.878148 + - - 1.696274 + - 0.225605 + - -0.877265 + - - 1.154481 + - -1.236633 + - -0.000712 + - - -0.307982 + - 1.50384 + - 0.000734 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index 4a5e9a4e9b..087f0d9d65 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.7700932932526345 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.828241 + - -0.094066 + - 5.0e-06 + - - 0.415077 + - 0.373998 + - 9.1e-05 + - - -0.532793 + - -0.462479 + - -0.000118 + - - -1.771995 + - 0.16358 + - 7.0e-06 + - - 2.355365 + - 0.282936 + - 0.879515 + - - 2.355393 + - 0.283345 + - -0.879312 + - - 1.869706 + - -1.181972 + - -0.000247 + - - 0.200245 + - 1.443282 + - 0.000337 + - - -2.387169 + - -0.571683 + - -0.000175 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index 3c8b9fcf7b..2b0117c12a 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -95.96084410982996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.387826 + - -0.122781 + - 0.000492 + - - -0.09087 + - 0.124925 + - -0.002328 + - - -0.624747 + - 1.198834 + - -0.013104 + - - 1.915937 + - 0.825878 + - -0.00878 + - - 1.662667 + - -0.697195 + - 0.885627 + - - 1.6631 + - -0.714622 + - -0.87295 + - - -0.788823 + - -1.02642 + - 0.008912 + - - -1.72374 + - -0.787331 + - 0.006311 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 3fc0c16b52..605b1adee5 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.82672785376303 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.263275 + - -0.621573 + - 0.215385 + - - -0.009202 + - 0.181854 + - 0.084532 + - - -0.026428 + - 1.375763 + - 0.242738 + - - -1.258871 + - -0.595527 + - -0.255796 + - - 2.096164 + - 0.032954 + - 0.460658 + - - 1.147904 + - -1.381 + - 0.992279 + - - 1.469888 + - -1.149661 + - -0.718446 + - - -1.124935 + - -1.122868 + - -1.203201 + - - -2.110898 + - 0.076402 + - -0.325299 + - - -1.44692 + - -1.354199 + - 0.507525 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 37d5ddb098..9e2cc2a924 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.2592162307354856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.350294 + - -0.357463 + - -5.0e-05 + - - -0.083993 + - 0.122392 + - -0.000736 + - - -0.36015 + - 1.316116 + - -0.002585 + - - -1.127629 + - -0.864456 + - 0.000844 + - - 2.022129 + - 0.497449 + - -0.001398 + - - 1.545389 + - -0.975697 + - -0.879016 + - - 1.545458 + - -0.972976 + - 0.880809 + - - -2.156659 + - -0.531893 + - 0.000368 + - - -0.910191 + - -1.924898 + - 0.002485 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index ed7ac32c6d..19e59bfc05 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.39815770813404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.315277 + - -0.99208 + - -0.000134 + - - 0.469246 + - 0.241562 + - 0.000481 + - - 0.828275 + - 1.362648 + - 0.002972 + - - -1.290526 + - -0.145964 + - -0.003187 + - - 1.08277 + - -1.590205 + - -0.881205 + - - 2.365142 + - -0.708078 + - 0.002173 + - - 1.079708 + - -1.593188 + - 0.878089 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index b838763f47..282f3ebd3d 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.49129503996572 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163009 + - -0.099256 + - -1.2e-05 + - - -0.247042 + - 0.430243 + - -3.9e-05 + - - -1.256469 + - -0.170179 + - 5.1e-05 + - - 1.677784 + - 0.289765 + - -0.878744 + - - 1.17451 + - -1.191423 + - 0.000109 + - - 1.677822 + - 0.28996 + - 0.878612 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index d16dac259b..0bae45cc00 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.12889697745064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.59732 + - - 0.0 + - 0.0 + - -0.59732 + - - 0.0 + - 0.0 + - 1.661335 + - - 0.0 + - 0.0 + - -1.661335 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index e92a32e178..66c16c53a0 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -27,6 +27,150 @@ adjacency_list: | 25 H u0 p0 c0 {10,S} 26 H u0 p0 c0 {10,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.182015719027405 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.444678 + - 1.021364 + - - 0.0 + - -0.000118 + - 1.535334 + - - 1.250954 + - 0.722316 + - 1.02147 + - - 1.253702 + - 0.723868 + - -0.511824 + - - 1.251102 + - -0.722254 + - -1.021359 + - - 0.0 + - -1.447649 + - -0.511936 + - - -1.251102 + - -0.722254 + - -1.021359 + - - -1.253702 + - 0.723868 + - -0.511824 + - - -1.250954 + - 0.722316 + - 1.02147 + - - 0.0 + - 1.444527 + - -1.021527 + - - -0.880278 + - -1.975423 + - 1.396664 + - - 0.880278 + - -1.975423 + - 1.396664 + - - 0.0 + - -0.000172 + - 2.628264 + - - 2.150814 + - 0.225507 + - 1.396798 + - - 1.270306 + - 1.750026 + - 1.396793 + - - 2.146074 + - 1.239091 + - -0.8761 + - - 1.270862 + - -0.733567 + - -2.115397 + - - 2.15081 + - -1.241749 + - -0.677741 + - - 0.0 + - -2.478031 + - -0.876341 + - - -1.270862 + - -0.733567 + - -2.115397 + - - -2.15081 + - -1.241749 + - -0.677741 + - - -2.146074 + - 1.239091 + - -0.8761 + - - -2.150814 + - 0.225507 + - 1.396798 + - - -1.270306 + - 1.750026 + - 1.396793 + - - 0.0 + - 1.466942 + - -2.115571 + - - 0.0 + - 2.483545 + - -0.678195 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index df13e41312..9984c274d4 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.93071276775709 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.0e-06 + - 0.0 + - 1.298668 + - - -2.0e-06 + - -1.0e-06 + - 0.0 + - - 0.0 + - -2.0e-06 + - -1.298668 + - - 0.928429 + - 2.0e-06 + - 1.857091 + - - -0.928436 + - -1.0e-06 + - 1.85709 + - - 2.0e-06 + - -0.928435 + - -1.85709 + - - -1.0e-06 + - 0.92843 + - -1.857091 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index cd5deaeed2..9cc50598c7 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.05604052148134 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.220323 + - 0.0 + - 0.196892 + - - 0.0 + - 0.0 + - -0.442433 + - - -1.220323 + - 0.0 + - 0.196892 + - - 1.281931 + - 0.0 + - 1.278541 + - - 2.147951 + - 0.0 + - -0.358379 + - - 0.0 + - 0.0 + - -1.528759 + - - -2.147951 + - 0.0 + - -0.358379 + - - -1.281931 + - 0.0 + - 1.278541 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index 276fc03260..66fb38e7e8 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.548498362471946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.140766 + - - -0.80499 + - 0.0 + - -0.494214 + - - 0.80499 + - 0.0 + - -0.494214 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index 63e07b2551..79b1bb7f38 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.11105211402233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.724855 + - 0.087663 + - 0.0 + - - 0.651629 + - -0.091584 + - 0.0 + - - -1.240459 + - -0.105838 + - 0.929964 + - - -1.240459 + - -0.105838 + - -0.929964 + - - 1.130602 + - 0.206905 + - -0.833553 + - - 1.130602 + - 0.206905 + - 0.833553 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index af4553b7b0..5fc65453e1 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 178.5972460352665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.670909 + - - 0.0 + - 0.0 + - -0.597604 + - - 0.942565 + - 0.0 + - 1.208229 + - - -0.942565 + - 0.0 + - 1.208229 + - - -0.864236 + - 0.0 + - -1.131884 + - - 0.864236 + - 0.0 + - -1.131884 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 981bf9573c..c44998f3b7 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.870778655806035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.0e-06 + - -3.2e-05 + - -0.106875 + - - 0.171968 + - -0.926007 + - 0.2613 + - - 0.715951 + - 0.61181 + - 0.261402 + - - -0.887835 + - 0.314045 + - 0.261435 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 07003da844..e4a14f1b5e 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 147.51959198449137 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.4e-05 + - 4.4e-05 + - -4.0e-05 + - - 0.768439 + - -0.674175 + - -0.012019 + - - 0.325115 + - 0.880147 + - 0.406094 + - - -0.323776 + - 0.164783 + - -0.955695 + - - -0.76982 + - -0.370555 + - 0.561454 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index 14430e8f65..b34b54952c 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.29665550718984 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.321333 + - -1.4e-05 + - 0.066554 + - - -0.932133 + - -1.2e-05 + - 0.006427 + - - -0.219545 + - -1.199841 + - 0.003866 + - - 1.164475 + - -1.194361 + - -0.003511 + - - 1.869732 + - -6.0e-06 + - -0.007259 + - - 1.16447 + - 1.194346 + - -0.00353 + - - -0.219551 + - 1.199821 + - 0.003846 + - - -2.767691 + - 0.835488 + - -0.271092 + - - -2.767687 + - -0.835524 + - -0.271078 + - - -0.758061 + - -2.140778 + - 0.011714 + - - 1.697029 + - -2.137527 + - -0.006577 + - - 2.951475 + - -4.0e-06 + - -0.013358 + - - 1.69702 + - 2.137514 + - -0.006611 + - - -0.75807 + - 2.140755 + - 0.01168 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 5d7010c00e..53b42e5328 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.048377379390429 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.747387 + - -0.322725 + - 0.000235 + - - 1.747267 + - 0.666695 + - 0.000182 + - - 0.451881 + - 0.27139 + - 0.000124 + - - 0.035594 + - -1.055168 + - 0.000113 + - - -1.324146 + - -1.345558 + - 5.1e-05 + - - -2.267796 + - -0.335436 + - 1.0e-06 + - - -1.842055 + - 0.988426 + - 1.2e-05 + - - -0.496005 + - 1.293823 + - 7.3e-05 + - - 3.697738 + - 0.206214 + - 0.000274 + - - 2.687857 + - -0.954259 + - 0.892408 + - - 2.687938 + - -0.954273 + - -0.891934 + - - 0.751097 + - -1.864909 + - 0.000152 + - - -1.63942 + - -2.381634 + - 4.3e-05 + - - -3.323625 + - -0.571449 + - -4.7e-05 + - - -2.568615 + - 1.791427 + - -2.7e-05 + - - -0.151137 + - 2.319566 + - 8.3e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index b137944644..0269c4326f 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.89492854350281 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.15209 + - - -0.794057 + - 0.0 + - -0.50668 + - - 0.794057 + - 0.0 + - -0.50668 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index b2681e3496..e58cd9fa13 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.257362148732872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.204097 + - 0.243033 + - 0.0 + - - 1.32434 + - 1.319947 + - 0.0 + - - -0.039656 + - 1.098022 + - 1.0e-06 + - - -0.529248 + - -0.205939 + - 1.0e-06 + - - 0.353579 + - -1.279455 + - 0.0 + - - 1.721351 + - -1.056669 + - 0.0 + - - -1.986485 + - -0.463712 + - 0.0 + - - -2.834831 + - 0.388275 + - -4.0e-06 + - - 3.272264 + - 0.420743 + - -1.0e-06 + - - 1.709069 + - 2.331698 + - 1.0e-06 + - - -0.744277 + - 1.919939 + - 1.0e-06 + - - -0.035209 + - -2.291946 + - 0.0 + - - 2.409049 + - -1.892344 + - -1.0e-06 + - - -2.264675 + - -1.538284 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index c39d05c1b5..727e5a137c 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.499739819129886 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.271376 + - -0.082847 + - 0.000265 + - - 0.506828 + - 0.000646 + - 0.000146 + - - -0.192957 + - 1.202805 + - 0.000101 + - - -1.578609 + - 1.199652 + - 3.0e-06 + - - -2.280501 + - 0.004432 + - -5.3e-05 + - - -1.582361 + - -1.193656 + - -1.0e-05 + - - -0.197603 + - -1.2001 + - 9.1e-05 + - - 2.497979 + - 1.235694 + - 0.000362 + - - 0.341117 + - 2.144893 + - 0.000141 + - - -2.110996 + - 2.142515 + - -3.0e-05 + - - -3.362546 + - 0.006452 + - -0.000131 + - - -2.11787 + - -2.134663 + - -5.2e-05 + - - 0.338424 + - -2.14139 + - 0.000127 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 7bad9fbf07..5f673fe629 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -16,6 +16,90 @@ adjacency_list: | 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.28114855460056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.826711 + - -0.00054 + - 0.001004 + - - 1.126394 + - 1.203726 + - 0.000812 + - - -0.250698 + - 1.21005 + - 0.000684 + - - -0.987774 + - -0.000351 + - 0.000744 + - - -0.250861 + - -1.210851 + - 0.00094 + - - 1.126231 + - -1.204712 + - 0.001067 + - - -2.388027 + - -0.000256 + - 0.000615 + - - 2.908954 + - -0.000613 + - 0.001105 + - - 1.668008 + - 2.141493 + - 0.000763 + - - -0.789981 + - 2.149903 + - 0.000535 + - - -0.790271 + - -2.150631 + - 0.000989 + - - 1.667719 + - -2.142551 + - 0.001216 + - - -2.945126 + - -0.927367 + - 0.000661 + - - -2.945001 + - 0.92693 + - 0.000465 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index f217b3a588..1ab3f7f94f 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.89721624423255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.868199 + - -1.2e-05 + - 0.0 + - - 1.132811 + - 1.191462 + - 0.0 + - - -0.241867 + - 1.205748 + - 1.0e-06 + - - -1.034861 + - -1.0e-06 + - 2.0e-06 + - - -0.241876 + - -1.205756 + - 1.0e-06 + - - 1.132802 + - -1.191481 + - 0.0 + - - -2.41449 + - 4.0e-06 + - 2.0e-06 + - - 2.951296 + - -1.6e-05 + - -1.0e-06 + - - 1.661929 + - 2.142563 + - 0.0 + - - -0.764375 + - 2.158785 + - 1.0e-06 + - - -0.764391 + - -2.158789 + - 1.0e-06 + - - 1.661913 + - -2.142586 + - 0.0 + - - -2.974719 + - 0.92842 + - 3.0e-06 + - - -2.974725 + - -0.928408 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index 54bdf19dc3..36c5ddf068 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.73093179591415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.318863 + - -0.73911 + - 0.0 + - - 0.314958 + - -2.0e-06 + - -1.130817 + - - -0.318857 + - 0.739111 + - 0.0 + - - 0.314958 + - -2.0e-06 + - 1.130817 + - - -1.147734 + - -1.425374 + - 0.0 + - - 1.400277 + - -6.0e-06 + - -1.224277 + - - -0.217713 + - 2.0e-06 + - -2.075739 + - - -1.147725 + - 1.425379 + - 0.0 + - - 1.400277 + - -6.0e-06 + - 1.224277 + - - -0.217713 + - 2.0e-06 + - 2.075739 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index 8dfb841295..6f6c787b43 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.5240300982259183 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.698098 + - - 0.0 + - 0.0 + - -1.43703 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index 10eb2aa0e5..64993892c7 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.24428918865729 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.358812 + - - 0.0 + - 0.0 + - -1.396071 + isotopes: + - 79 + - 19 + symbols: + - Br + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index 2ee89e19db..0533245ceb 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.710289277431404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.317067 + - - 0.0 + - 0.0 + - -1.388991 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index 2d174cea4e..3913201da1 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -98.9630362638667 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.932186 + - -0.370779 + - 0.0 + - - 1.502006 + - 0.160452 + - -1.082275 + - - 1.502006 + - 0.160452 + - 1.082275 + - - -0.967653 + - 0.020655 + - 0.0 + - - 1.059509 + - -1.452126 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index db382431b2..fa67197752 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 Cl u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.646090304196862 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.412481 + - 2.5e-05 + - 0.000458 + - - -1.002253 + - -0.066132 + - -1.66418 + - - -0.998204 + - 1.475734 + - 0.776865 + - - -0.998395 + - -1.409213 + - 0.891591 + - - 1.53153 + - -0.000203 + - -0.002551 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index ab6bf82a5b..ecc2947611 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -152.22914766602605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.811175 + - -0.000173 + - 5.4e-05 + - - -1.266841 + - -0.504213 + - -1.133703 + - - -1.266432 + - -0.730409 + - 1.00334 + - - -1.267468 + - 1.233435 + - 0.130742 + - - 1.122369 + - 0.000735 + - -0.000237 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index 462fe97e59..7f8aa80c18 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.840558254703694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.986501 + - 0.211939 + - 0.850894 + - - -1.514165 + - -0.146084 + - -0.552115 + - - -0.148544 + - -0.82228 + - -0.561873 + - - 0.969753 + - 0.11687 + - -0.138265 + - - 1.985717 + - -0.46066 + - 0.555514 + - - 0.974442 + - 1.29579 + - -0.419873 + - - -1.298629 + - 0.913977 + - 1.325638 + - - -2.971737 + - 0.679322 + - 0.825399 + - - -2.055501 + - -0.677352 + - 1.482956 + - - -1.456376 + - 0.755961 + - -1.163049 + - - -2.23676 + - -0.813204 + - -1.028054 + - - -0.159381 + - -1.714945 + - 0.070494 + - - 0.097993 + - -1.15422 + - -1.574861 + - - 1.986771 + - -1.434966 + - 0.787428 + - - 2.774843 + - 0.106172 + - 0.809675 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index a6c2819e2a..f7197bf212 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.31614346432444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.15582 + - - 0.0 + - 0.0 + - -1.15582 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 6440d4e64e..86044794d5 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.488578360145578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.547032 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - -1.547032 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index 95176c4de5..27a1782347 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 C u0 p1 c-1 {2,T} 2 O u0 p1 c+1 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.00398300478822 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.641775 + - - 0.0 + - 0.0 + - -0.481165 + isotopes: + - 12 + - 16 + symbols: + - C + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 4e89f3b5c9..c5c441ab1a 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -139.37395282044685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.082917 + - 0.0 + - 0.673697 + - - 0.0 + - 0.0 + - -0.099122 + - - 0.0 + - 0.0 + - -1.298811 + - - -1.082917 + - 0.0 + - 0.673697 + - - 1.84382 + - 0.0 + - 0.084375 + - - -1.84382 + - 0.0 + - 0.084375 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index 6e43bd7704..ee2a4c4610 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.91665283705439 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.675178 + - - 0.0 + - 0.0 + - -0.525485 + - - 0.0 + - 0.0 + - 1.03362 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 5142ba0479..54944f134f 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.949852466745636 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.560538 + - - 0.0 + - 0.0 + - -1.060354 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 5f22c6d983..f2dfd9f1d3 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.08554423035296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.498795 + - - 0.0 + - 0.0 + - -1.061564 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 6d8c9a2f95..86031161ec 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.672300653241656 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.398395 + - 0.0 + - 0.177305 + - - 0.0 + - 0.0 + - -0.759587 + - - -1.398395 + - 0.0 + - 0.177305 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index cc96f295e2..4486e171e9 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.64181916020845 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.808953 + - - 0.0 + - 0.0 + - 0.613509 + - - 0.0 + - 0.0 + - -1.020642 + - - 0.0 + - 0.0 + - 2.872087 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index e4a00417d5..8470f2a02b 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.147046467827707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.26625 + - -0.003836 + - 7.3e-05 + - - 1.572991 + - 1.196997 + - 3.6e-05 + - - 0.186741 + - 1.207521 + - -3.9e-05 + - - -0.4958 + - 0.002154 + - -7.6e-05 + - - 0.181506 + - -1.206162 + - -4.0e-05 + - - 1.567789 + - -1.201651 + - 3.5e-05 + - - -2.234363 + - 0.005924 + - -0.00017 + - - 3.348393 + - -0.006183 + - 0.000132 + - - 2.111317 + - 2.136142 + - 6.5e-05 + - - -0.362326 + - 2.139148 + - -6.8e-05 + - - -0.371596 + - -2.135399 + - -7.0e-05 + - - 2.102037 + - -2.143122 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 0cdb894978..842e37fd68 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.208151779795827 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.599441 + - -0.356511 + - -8.0e-06 + - - 0.476306 + - 0.654564 + - -3.2e-05 + - - -1.131738 + - -0.144431 + - 0.000283 + - - 2.558326 + - 0.167016 + - -0.000206 + - - 1.553722 + - -0.991531 + - 0.884585 + - - 1.553509 + - -0.99181 + - -0.884389 + - - 0.501456 + - 1.286755 + - 0.884754 + - - 0.501246 + - 1.286479 + - -0.885021 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index 12b389cf6d..77e72dfdf1 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.740623488839464 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000344 + - -7.8e-05 + - 0.45597 + - - 1.662298 + - -0.255641 + - -0.082833 + - - -1.052149 + - -1.311641 + - -0.081996 + - - -0.609492 + - 1.567145 + - -0.082119 + - - 0.000684 + - -4.0e-05 + - 1.538741 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index 7c9024646a..daa9f81667 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.937579055837299 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.019766 + - -0.05331 + - 0.0 + - - -0.698825 + - 0.442204 + - 0.0 + - - -1.646779 + - -0.214403 + - 0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index 41408dba3b..14ab8f0fef 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.209829189921884 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.124832 + - -5.4e-05 + - 2.2e-05 + - - 0.656357 + - 0.000131 + - -5.9e-05 + - - -1.469834 + - -0.516178 + - -0.891261 + - - -1.469763 + - -0.513944 + - 0.892612 + - - -1.469984 + - 1.02982 + - -0.001269 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index fae435c787..1e35033326 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.214345455861388 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.109083 + - 0.000342 + - 0.0 + - - 0.582048 + - -0.000128 + - 0.0 + - - -1.613311 + - 0.0005 + - 0.951982 + - - -1.613311 + - 0.0005 + - -0.951982 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index ae641e6119..273e9f5857 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 77.83334686097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.171149 + - 0.176565 + - 0.0 + - - -0.505183 + - -0.010239 + - 0.0 + - - 1.529958 + - -0.872809 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index fe85072308..2a1b0a4aca 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.037387553606266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.674482 + - -0.377562 + - -0.065681 + - - 0.541306 + - 0.80627 + - 0.416995 + - - -0.541309 + - 0.806264 + - -0.417003 + - - -1.674482 + - -0.377565 + - 0.065686 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index aed7fb9421..c5c0c6bd75 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -166.34539540975396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.352332 + - -1.0e-06 + - -4.0e-05 + - - 0.808414 + - 1.165238 + - 0.425975 + - - 0.807959 + - -0.213637 + - -1.22236 + - - 0.808363 + - -0.95171 + - 0.795938 + - - -1.410806 + - 7.3e-05 + - 0.000342 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index ee31aadc99..4d7ea422bd 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.13692205192585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.259392 + - - 0.0 + - 0.0 + - -0.038277 + - - 0.0 + - 0.0 + - 1.130403 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 2e07cee34e..12cfec23f3 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.5072307288282605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.108101 + - 0.106706 + - 0.0 + - - -0.179146 + - 0.007494 + - 0.0 + - - -1.32888 + - -0.021592 + - 0.0 + - - 1.516188 + - -0.766098 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index 9576b74db4..e73c87c982 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.829662605077816 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.107877 + - - 0.0 + - 0.0 + - -0.150125 + - - 0.0 + - 0.0 + - -1.297579 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index 63f72a9e7e..69e736a637 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u0 p1 c-1 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.84665998365147 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.629123 + - - 0.0 + - 0.0 + - -0.539258 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 384529de5e..416d45273c 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.91725271153785 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.971884 + - - 0.0 + - 0.0 + - -0.65543 + - - 0.0 + - 0.0 + - -1.804608 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index dc98eb6a3d..176c190493 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.914918175107927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.077248 + - 3.7e-05 + - -0.127261 + - - 3.7e-05 + - -1.077248 + - 0.127261 + - - -1.077248 + - -3.7e-05 + - -0.127261 + - - -3.7e-05 + - 1.077248 + - 0.127261 + - - 1.402954 + - 4.8e-05 + - -1.168514 + - - 1.958392 + - 6.7e-05 + - 0.513805 + - - 6.7e-05 + - -1.958392 + - -0.513805 + - - 4.8e-05 + - -1.402954 + - 1.168514 + - - -1.958392 + - -6.7e-05 + - 0.513805 + - - -1.402954 + - -4.8e-05 + - -1.168514 + - - -4.8e-05 + - 1.402954 + - 1.168514 + - - -6.7e-05 + - 1.958392 + - -0.513805 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 1dbf7610d7..5a8420b37a 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.39425054906457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.696912 + - -0.781016 + - -3.0e-06 + - - -0.696994 + - 0.780955 + - 4.0e-06 + - - 0.810214 + - 0.665644 + - 3.0e-06 + - - 0.810284 + - -0.665547 + - -2.0e-06 + - - -1.137922 + - -1.238451 + - -0.887729 + - - -1.137922 + - -1.238459 + - 0.88772 + - - -1.138052 + - 1.238351 + - -0.887719 + - - -1.138051 + - 1.238343 + - 0.887731 + - - 1.596058 + - 1.410158 + - 6.0e-06 + - - 1.596206 + - -1.409979 + - -5.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index 0f8217fb2b..0cf305d715 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.56049929555156 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.879147 + - 0.104698 + - 0.102036 + - - -0.529503 + - 0.002139 + - -0.39507 + - - 0.468065 + - -1.080837 + - 0.097735 + - - 1.577205 + - -0.010107 + - 0.031813 + - - 0.475515 + - 1.070864 + - 0.069862 + - - -2.461808 + - -0.642039 + - -0.251977 + - - -1.893497 + - 0.051366 + - 1.112715 + - - -0.571225 + - -0.011486 + - -1.486953 + - - 0.583627 + - -1.987877 + - -0.496318 + - - 0.246903 + - -1.358352 + - 1.131487 + - - 2.319945 + - -0.002057 + - 0.827799 + - - 2.093471 + - -0.024038 + - -0.928614 + - - 0.257533 + - 1.374262 + - 1.096841 + - - 0.592472 + - 1.964108 + - -0.542475 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index be9b742c9e..cb99339dc5 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.760163862433057 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.139201 + - -1.449772 + - 0.229802 + - - -1.325229 + - -0.604344 + - -0.229273 + - - -1.185915 + - 0.845534 + - 0.229653 + - - 0.1392 + - 1.449772 + - -0.229802 + - - 1.325228 + - 0.604344 + - 0.229273 + - - 1.185914 + - -0.845534 + - -0.229653 + - - -0.144843 + - -1.510271 + - 1.324119 + - - -0.237505 + - -2.472737 + - -0.141026 + - - -1.38082 + - -0.629758 + - -1.323572 + - - -2.26017 + - -1.030693 + - 0.141877 + - - -2.022731 + - 1.442014 + - -0.141279 + - - -1.23537 + - 0.881068 + - 1.323965 + - - 0.237504 + - 2.472737 + - 0.141026 + - - 0.144842 + - 1.510271 + - -1.324118 + - - 2.260169 + - 1.030694 + - -0.141877 + - - 1.380819 + - 0.629758 + - 1.323572 + - - 2.02273 + - -1.442014 + - 0.141279 + - - 1.23537 + - -0.881068 + - -1.323965 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index 4354e43af6..bcdedd8b0b 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.063972299786926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.284125 + - -3.3e-05 + - 0.33879 + - - -1.152791 + - -1.9e-05 + - -0.076923 + - - -0.389768 + - 1.277635 + - -0.356396 + - - 1.002151 + - 1.257774 + - 0.285463 + - - 1.776572 + - 1.7e-05 + - -0.095686 + - - 1.002182 + - -1.25776 + - 0.28546 + - - -0.389737 + - -1.277653 + - -0.3564 + - - -0.279748 + - 1.357805 + - -1.444327 + - - -0.986901 + - 2.122754 + - -0.016442 + - - 0.894497 + - 1.299105 + - 1.373897 + - - 1.55316 + - 2.152863 + - -0.008821 + - - 1.962116 + - 2.0e-05 + - -1.175551 + - - 2.753711 + - 2.8e-05 + - 0.391532 + - - 0.894528 + - -1.299096 + - 1.373894 + - - 1.553212 + - -2.152835 + - -0.008826 + - - -0.279715 + - -1.357818 + - -1.44433 + - - -0.98685 + - -2.122787 + - -0.016448 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index d6e0bd1267..c8209aed44 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.240209810553424 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.006028 + - -1.210533 + - -3.0e-06 + - - -1.17099 + - -0.285657 + - -2.0e-06 + - - -0.737131 + - 0.980996 + - 1.0e-06 + - - 0.727047 + - 0.988372 + - 1.0e-06 + - - 1.173651 + - -0.27384 + - -2.0e-06 + - - 0.009347 + - -1.867869 + - -0.876701 + - - 0.009347 + - -1.867871 + - 0.876694 + - - -2.199144 + - -0.616284 + - -2.0e-06 + - - -1.356303 + - 1.867147 + - 2.0e-06 + - - 1.337248 + - 1.880724 + - 2.0e-06 + - - 2.205089 + - -0.594073 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 2be270892b..62a5c7ca0e 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {1,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.0484144484338223 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.624567 + - 0.00035 + - 0.747214 + - - -0.876116 + - 0.000498 + - -0.508 + - - 0.083864 + - 1.189004 + - -0.530112 + - - 1.244587 + - 0.773163 + - 0.388834 + - - 1.244046 + - -0.77425 + - 0.388321 + - - 0.083026 + - -1.18867 + - -0.530893 + - - -2.219935 + - 0.8156 + - 0.80907 + - - -2.220511 + - -0.81452 + - 0.808534 + - - -1.528725 + - 0.001018 + - -1.391123 + - - 0.437025 + - 1.336525 + - -1.553864 + - - -0.395642 + - 2.118267 + - -0.215653 + - - 1.078907 + - 1.147584 + - 1.398129 + - - 2.192991 + - 1.185523 + - 0.043179 + - - 2.192158 + - -1.187043 + - 0.042385 + - - 1.078112 + - -1.149225 + - 1.397369 + - - 0.436079 + - -1.33577 + - -1.554743 + - - -0.397135 + - -2.1178 + - -0.21704 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 31a7bc4e9b..f63e5c972f 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.406974753524697 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.882403 + - -0.952925 + - 0.010486 + - - -0.652796 + - -1.106832 + - 0.127222 + - - -1.227437 + - 0.265831 + - -0.239116 + - - -0.16092 + - 1.238913 + - 0.258132 + - - 1.146644 + - 0.559837 + - -0.155971 + - - 1.27783 + - -1.514093 + - -0.836735 + - - 1.377278 + - -1.342389 + - 0.900978 + - - -0.926743 + - -1.352848 + - 1.155595 + - - -1.042458 + - -1.905363 + - -0.504606 + - - -2.212467 + - 0.442917 + - 0.194489 + - - -1.325485 + - 0.356503 + - -1.325123 + - - -0.267101 + - 2.244598 + - -0.150638 + - - -0.215733 + - 1.318447 + - 1.348247 + - - 2.004248 + - 0.902511 + - 0.423651 + - - 1.355855 + - 0.789828 + - -1.203575 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index b02e144029..abd1ecc55b 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.6940183172480839 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.128971 + - -0.000832 + - -0.027974 + - - -0.352078 + - -0.000308 + - -0.37954 + - - 0.434592 + - 1.195375 + - 0.154008 + - - 1.902351 + - 0.776203 + - -0.016349 + - - 1.902699 + - -0.776069 + - -0.016898 + - - 0.435126 + - -1.196019 + - 0.153154 + - - -2.019824 + - -0.001296 + - 1.308529 + - - -0.309356 + - 9.2e-05 + - -1.473156 + - - 0.184948 + - 2.125046 + - -0.356284 + - - 0.19501 + - 1.329171 + - 1.212812 + - - 2.295931 + - 1.15403 + - -0.961067 + - - 2.531098 + - 1.187239 + - 0.773152 + - - 2.296453 + - -1.153052 + - -0.961881 + - - 2.531625 + - -1.187382 + - 0.772316 + - - 0.1859 + - -2.125437 + - -0.357803 + - - 0.195602 + - -1.33068 + - 1.211862 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index dc8beb851f..aaad40ca25 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.184290432449334 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.1e-05 + - -1.218758 + - -0.139321 + - - -1.227432 + - -0.317679 + - 0.103787 + - - -0.662639 + - 1.069922 + - -0.04327 + - - 0.662707 + - 1.069879 + - -0.043275 + - - 1.227411 + - -0.317759 + - 0.103776 + - - -5.6e-05 + - -1.552602 + - -1.178475 + - - -6.7e-05 + - -2.109574 + - 0.488159 + - - -1.640435 + - -0.453331 + - 1.109463 + - - -2.039954 + - -0.522045 + - -0.596468 + - - -1.283061 + - 1.955324 + - -0.098568 + - - 1.283186 + - 1.95524 + - -0.098579 + - - 2.039914 + - -0.522177 + - -0.596485 + - - 1.640414 + - -0.453437 + - 1.109449 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index 10f96678d6..cad912dabe 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 132.97318189217532 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.826598 + - 0.170616 + - 0.0 + - - -0.761838 + - 0.343148 + - 0.0 + - - -0.272289 + - -0.828888 + - 0.0 + - - 1.366505 + - 0.391416 + - 0.917323 + - - 1.366505 + - 0.391416 + - -0.917323 + - - -1.485788 + - 1.133509 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index d5a3ae8517..7f9be50e08 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 124.15048138692832 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.417471 + - 0.01128 + - 0.652412 + - - -0.417471 + - 0.01128 + - -0.652412 + - - 0.872989 + - -0.140546 + - 0.0 + - - -0.979024 + - 0.071056 + - 1.568104 + - - -0.979024 + - 0.071056 + - -1.568104 + - - 1.73069 + - 0.530446 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index c0c7dc8763..1078ef8a31 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.766681849835972 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.82741 + - -0.255608 + - 0.0 + - - -0.192291 + - 0.844361 + - 0.0 + - - -0.635044 + - -0.58871 + - 0.0 + - - 1.38716 + - -0.428508 + - 0.909148 + - - 1.38716 + - -0.428508 + - -0.909148 + - - -0.322398 + - 1.415584 + - 0.909161 + - - -0.322398 + - 1.415584 + - -0.909161 + - - -1.064702 + - -0.986967 + - 0.909147 + - - -1.064702 + - -0.986967 + - -0.909147 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 458a218cbd..2325a472c8 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.48480049345196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.237761 + - 0.225316 + - 0.0 + - - -1.148467 + - -0.137941 + - 0.0 + - - 0.217572 + - -0.581023 + - 0.0 + - - 1.251387 + - 0.230209 + - 0.745091 + - - 1.251387 + - 0.230209 + - -0.745091 + - - 0.331587 + - -1.656423 + - 0.0 + - - 2.018545 + - -0.32709 + - 1.263627 + - - 0.905179 + - 1.118239 + - 1.2543 + - - 0.905179 + - 1.118239 + - -1.2543 + - - 2.018545 + - -0.32709 + - -1.263627 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index 6912c06120..11feaa182a 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.64576292534468 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.860182 + - -1.0e-06 + - 0.0 + - - -0.499109 + - -1.0e-06 + - -0.642064 + - - -0.499109 + - -1.0e-06 + - 0.642064 + - - 1.454624 + - 0.91227 + - 0.0 + - - 1.454624 + - -0.912272 + - 0.0 + - - -1.041379 + - -1.0e-06 + - -1.570113 + - - -1.041379 + - -1.0e-06 + - 1.570113 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index e1082293fd..2b01a08ba4 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 126.887544553329 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659121 + - 0.0 + - 0.320495 + - - 0.0 + - 0.0 + - -0.925533 + - - -0.659121 + - 0.0 + - 0.320495 + - - 1.59379 + - 0.0 + - 0.857913 + - - -1.59379 + - 0.0 + - 0.857913 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 5fe66e10a8..01e3596395 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u1 p1 c0 {1,D} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.5031890201371 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.654602 + - -0.053468 + - 0.0 + - - -0.492461 + - 0.149837 + - 0.0 + - - -1.132542 + - -0.684413 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index f4a9124f50..8a2911294b 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 245.500227732906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.645508 + - - 0.0 + - 0.0 + - -0.43719 + - - 0.0 + - 0.0 + - -1.471903 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index 2d5c0a5b8b..3272a256ca 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 Br u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.737656096055263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.140888 + - - 0.0 + - 0.0 + - -1.140888 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index 6ca36bfaaf..e3b72cb1e9 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.90761995208786 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.771662 + - - -1.597157 + - 0.0 + - -0.287757 + - - 1.597157 + - 0.0 + - -0.287757 + - - 0.0 + - 0.0 + - 1.938948 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index 66cc87770c..7441dac12a 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.14513940970876957 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.994603 + - - 0.0 + - 0.0 + - -0.994603 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index c42b3fcb69..c3d0b46e3c 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.29326032999207 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.231742 + - 0.000156 + - 5.0e-06 + - - 0.597763 + - 6.3e-05 + - 5.0e-06 + - - -0.597797 + - -5.0e-06 + - 6.0e-06 + - - -2.231776 + - -9.8e-05 + - 6.0e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index e7ff07a5a2..c547305da5 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.195687827846996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.765263 + - - -1.473822 + - 0.0 + - -0.213773 + - - 1.473822 + - 0.0 + - -0.213773 + - - 0.0 + - -0.896455 + - 1.374859 + - - 0.0 + - 0.896455 + - 1.374859 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index a9f85308b2..6564eaa036 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,S} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.055084575206372 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.092504 + - -0.679433 + - 0.0 + - - -0.013481 + - 0.167643 + - -1.465613 + - - -0.013481 + - 0.167643 + - 1.465613 + - - -0.195719 + - -1.718948 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 421ad7898a..0df289aa30 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.08203407144169 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.840872 + - - -1.398072 + - 0.0 + - -0.148004 + - - 1.398072 + - 0.0 + - -0.148004 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index 0a7f59a9b0..edfbc72062 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.810051947474875 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.690131 + - 0.111319 + - -0.054309 + - - 1.353082 + - 0.776991 + - 0.222091 + - - 1.0e-06 + - -0.254556 + - -0.401693 + - - 0.0 + - -1.497821 + - 0.404627 + - - -1.35308 + - 0.776992 + - 0.222091 + - - -2.690129 + - 0.111321 + - -0.054309 + - - 2.862276 + - -0.003095 + - -1.125845 + - - 2.724817 + - -0.875748 + - 0.406806 + - - 3.501563 + - 0.711863 + - 0.358117 + - - 1.187464 + - 0.905925 + - 1.294018 + - - 1.271088 + - 1.747673 + - -0.272772 + - - -1.271086 + - 1.747674 + - -0.272772 + - - -1.187463 + - 0.905925 + - 1.294018 + - - -2.724816 + - -0.875747 + - 0.406806 + - - -3.501562 + - 0.711865 + - 0.358116 + - - -2.862275 + - -0.003093 + - -1.125845 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index a45dad66d4..33a21a2e9c 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.884831357596227 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-05 + - 1.311776 + - -0.362443 + - - 4.0e-06 + - 0.006548 + - 0.21849 + - - -1.205843 + - -0.659873 + - -0.25402 + - - -2.464632 + - -0.037286 + - 0.317015 + - - 1.205865 + - -0.659835 + - -0.254037 + - - 2.464643 + - -0.037209 + - 0.316982 + - - -2.6e-05 + - 1.896752 + - 0.396782 + - - -1.127878 + - -1.700476 + - 0.068574 + - - -1.24159 + - -0.654037 + - -1.353846 + - - -3.343711 + - -0.595008 + - -0.009482 + - - -2.574231 + - 0.993141 + - -0.020389 + - - -2.435044 + - -0.04626 + - 1.407915 + - - 1.127937 + - -1.700441 + - 0.068555 + - - 1.241598 + - -0.653996 + - -1.353864 + - - 3.343735 + - -0.594902 + - -0.00953 + - - 2.574203 + - 0.993223 + - -0.020419 + - - 2.435071 + - -0.046189 + - 1.407883 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index a17bcbb59f..4d1df09241 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.0005181661659683363 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.688193 + - - 0.0 + - 0.0 + - -0.688193 + isotopes: + - 19 + - 19 + symbols: + - F + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 379fd4f6d1..80acd35bef 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -114.64118096627327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.340628 + - - 0.0 + - 1.07315 + - -1.118995 + - - 0.0 + - -1.07315 + - -1.118995 + - - -1.458935 + - 0.0 + - 0.653929 + - - 1.458935 + - 0.0 + - 0.653929 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 0f39f322e9..adc18770c9 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.366323598534288 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.444276 + - -0.119877 + - 0.473494 + - - 0.498782 + - 0.373442 + - -0.532721 + - - -0.498782 + - -0.373442 + - -0.532721 + - - -1.444276 + - 0.119877 + - 0.473494 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index 0b0e1c3df2..db8af9e94d 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.8431653469631 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.593593 + - - -1.026903 + - 0.0 + - -0.197324 + - - 1.026903 + - 0.0 + - -0.197324 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index bf0a3687bf..8edf55bed5 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -140.93851975055014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.14146 + - 0.0 + - 0.0 + - - -0.628715 + - 1.058647 + - 0.0 + - - -0.628721 + - -1.058643 + - 0.0 + - - 1.309647 + - -3.0e-06 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 9738d42904..35339a59d5 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.597635976732047 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.189749 + - 0.173054 + - -0.043169 + - - 0.997497 + - 0.184194 + - 0.026105 + - - 0.116623 + - 1.413391 + - 0.185175 + - - -1.2815 + - 1.054694 + - -0.288063 + - - -1.563086 + - -0.371651 + - 0.186169 + - - -0.01271 + - -1.288719 + - -0.031106 + - - 0.120967 + - 1.664336 + - 1.250872 + - - 0.570911 + - 2.244285 + - -0.352214 + - - -2.03507 + - 1.744385 + - 0.093393 + - - -1.320247 + - 1.086648 + - -1.378665 + - - -2.346679 + - -0.85411 + - -0.39462 + - - -1.847335 + - -0.394071 + - 1.238863 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 3523edef8a..93cc0327d7 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.201560627253546 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.349334 + - -0.27496 + - -0.005479 + - - 1.166494 + - -0.082685 + - -0.001674 + - - 0.141852 + - -1.199498 + - -0.191939 + - - -1.491472 + - -0.499227 + - 0.125853 + - - -0.927064 + - 1.17848 + - -0.306025 + - - 0.507219 + - 1.272691 + - 0.186712 + - - 0.231905 + - -1.574576 + - -1.214233 + - - 0.35838 + - -2.01842 + - 0.491643 + - - -0.987154 + - 1.323502 + - -1.385544 + - - -1.589894 + - 1.894115 + - 0.17527 + - - 0.527426 + - 1.481537 + - 1.260423 + - - 1.096275 + - 2.040677 + - -0.313929 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 40a72c3dbc..7a95ff488f 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 H u0 p0 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.2420633723751804 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.372078 + - - 0.0 + - 0.0 + - -0.372078 + isotopes: + - 1 + - 1 + symbols: + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index a806530574..49252a42bd 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.8284384620849 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.787564 + - -0.568303 + - 0.23661 + - - -0.973087 + - 0.171911 + - -0.644383 + - - 7.0e-06 + - 0.931524 + - 1.3e-05 + - - 0.97309 + - 0.17188 + - 0.64439 + - - 1.787558 + - -0.568321 + - -0.236623 + - - -2.538911 + - -1.071654 + - -0.369126 + - - -2.28931 + - 0.091633 + - 0.955231 + - - -1.209836 + - -1.31347 + - 0.790647 + - - -0.446353 + - 1.556643 + - 0.782132 + - - 0.446376 + - 1.556656 + - -0.782091 + - - 1.209819 + - -1.313461 + - -0.790684 + - - 2.289318 + - 0.091628 + - -0.955222 + - - 2.538893 + - -1.071704 + - 0.369101 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 41d2be34ed..73c2e44cbc 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.5462218035667968 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.824 + - -0.803779 + - 0.377765 + - - 0.897598 + - 0.491859 + - -0.479731 + - - -0.897592 + - 0.491867 + - 0.479727 + - - -1.824012 + - -0.803749 + - -0.377782 + - - 2.818224 + - -0.817826 + - -0.071373 + - - 1.358446 + - -1.777941 + - 0.237821 + - - 1.909394 + - -0.575492 + - 1.43821 + - - -1.909402 + - -0.57545 + - -1.438225 + - - -1.358472 + - -1.777919 + - -0.237847 + - - -2.818236 + - -0.817786 + - 0.071356 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 0e25c9e255..11bad05734 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -99.25048546206065 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.533592 + - 1.704188 + - -0.234807 + - - 0.020684 + - 0.503314 + - 0.361046 + - - 0.761707 + - -0.766277 + - -0.346956 + - - 2.127041 + - -0.929491 + - 0.028872 + - - -1.380395 + - 0.241251 + - -0.37681 + - - -2.135289 + - -0.878111 + - 0.085344 + - - 2.439034 + - -1.894099 + - -0.36418 + - - 2.740626 + - -0.138198 + - -0.404019 + - - 2.241724 + - -0.930657 + - 1.117068 + - - -2.12003 + - -0.941082 + - 1.176775 + - - -3.156147 + - -0.715484 + - -0.251316 + - - -1.742507 + - -1.801061 + - -0.341914 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index 9dbb710d83..8837b2ab94 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.97581141329724 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163897 + - -0.195629 + - -5.0e-05 + - - 0.0 + - 0.58295 + - -2.5e-05 + - - -1.163897 + - -0.195629 + - 4.4e-05 + - - 1.219236 + - -0.83687 + - 0.890358 + - - 2.015483 + - 0.483331 + - -0.000104 + - - 1.219163 + - -0.836922 + - -0.890423 + - - -1.219164 + - -0.83687 + - 0.890455 + - - -1.219234 + - -0.836923 + - -0.890325 + - - -2.015483 + - 0.483331 + - 5.7e-05 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index bac8c204df..b3627e254d 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {7,S} 13 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -150.78348433227313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.919089 + - -1.15157 + - -0.03836 + - - -0.9353 + - -0.423866 + - -0.788221 + - - 3.0e-06 + - 0.564188 + - 3.0e-06 + - - -0.743312 + - 1.242692 + - 0.993998 + - - 0.743325 + - 1.242687 + - -0.993992 + - - 0.935298 + - -0.423875 + - 0.788226 + - - 1.919078 + - -1.15159 + - 0.038364 + - - -2.444862 + - -1.758895 + - -0.769646 + - - -2.604456 + - -0.461221 + - 0.449769 + - - -1.435965 + - -1.788938 + - 0.703135 + - - 2.604449 + - -0.461249 + - -0.44977 + - - 2.444848 + - -1.758916 + - 0.769651 + - - 1.435946 + - -1.788958 + - -0.703126 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index 04f9610f67..cf4239069b 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.715612737476362 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.372226 + - -0.512478 + - -1.1e-05 + - - 0.0 + - 0.652397 + - 0.000484 + - - -1.372226 + - -0.512478 + - 4.4e-05 + - - 1.354162 + - -1.140756 + - 0.89123 + - - 2.292212 + - 0.07053 + - 0.000205 + - - 1.354127 + - -1.14004 + - -0.891755 + - - -1.354161 + - -1.140041 + - -0.8917 + - - -2.292213 + - 0.07053 + - 0.000295 + - - -1.354127 + - -1.140756 + - 0.891284 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index afced47ecd..9ba50d1b08 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.738328199528656 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.34394 + - -0.796097 + - 0.183054 + - - -9.0e-06 + - 0.232366 + - -0.436828 + - - -7.2e-05 + - 1.467519 + - 0.374769 + - - 1.344026 + - -0.795961 + - 0.183055 + - - -2.271758 + - -0.280644 + - -0.059203 + - - -1.323164 + - -1.770141 + - -0.306458 + - - -1.247709 + - -0.896894 + - 1.264338 + - - 1.247804 + - -0.896767 + - 1.264339 + - - 1.32335 + - -1.770007 + - -0.306457 + - - 2.271792 + - -0.280413 + - -0.0592 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 26175545d3..de1d7e82a5 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.7130188605455856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.206936 + - -0.222821 + - 0.020088 + - - -2.0e-06 + - 0.56111 + - -0.142136 + - - -1.20694 + - -0.222811 + - 0.020137 + - - 2.082272 + - 0.423357 + - -0.055676 + - - 1.258096 + - -0.767267 + - 0.977233 + - - 1.270102 + - -0.962186 + - -0.782189 + - - 1.4e-05 + - 1.330061 + - 0.512549 + - - -1.270145 + - -0.962176 + - -0.782138 + - - -1.258066 + - -0.767257 + - 0.977283 + - - -2.082275 + - 0.423373 + - -0.055591 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index 4fb2ea80be..d8f08c7c0b 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 N u0 p0 c+1 {1,S} {2,S} {4,D} 7 N u0 p0 c+1 {1,S} {3,S} {5,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.089241264024109 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.146287 + - -0.982941 + - 0.723058 + - - 1.227742 + - 0.014437 + - 0.095588 + - - 2.131156 + - 0.563578 + - -0.42659 + - - 0.001362 + - 0.813827 + - -0.01577 + - - -1.227697 + - 0.01483 + - -0.096143 + - - -1.149634 + - -1.006355 + - -0.684533 + - - -2.129221 + - 0.586788 + - 0.404356 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index 2304de0192..b5e00c0e44 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 N u0 p0 c+1 {1,S} {3,D} {6,S} 6 N u0 p0 c+1 {2,S} {4,D} {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.60990660683174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.321966 + - -1.08569 + - 0.0 + - - 0.86507 + - 0.000875 + - 0.0 + - - 1.319597 + - 1.088437 + - 0.0 + - - -0.864843 + - -0.000987 + - 0.0 + - - -1.31937 + - -1.088549 + - 0.0 + - - -1.321739 + - 1.085578 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index 27ec4b2dc0..327e9c56e0 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,D} {5,S} 5 N u0 p1 c0 {3,D} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.501654687262313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.576521 + - -1.219723 + - 0.0 + - - -0.610565 + - -0.029548 + - 0.0 + - - 1.003449 + - 0.721935 + - 0.0 + - - 1.757006 + - -0.120125 + - 0.0 + - - -1.524544 + - 0.734099 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index e2b0e38570..44b9a63dc3 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 N u0 p1 c0 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.0066494046139787995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.543939 + - - 0.0 + - 0.0 + - -0.543939 + isotopes: + - 14 + - 14 + symbols: + - N + - N LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index b2c9666bb3..7fd3a7e164 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p3 c-1 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.535189396177589 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.686212 + - 0.118809 + - 0.0 + - - -0.798001 + - -0.019565 + - 0.0 + - - 0.928704 + - -0.807907 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index 0891c3fdb4..abdb6cfe55 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.003078687575487 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.590627 + - 0.122252 + - 0.0 + - - -0.710278 + - -0.026684 + - 0.0 + - - 0.959805 + - -0.777002 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index d0c0b0e685..b57be6ec38 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.153533487757893 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.728313 + - -3.4e-05 + - 0.0 + - - -0.435566 + - 0.734462 + - 0.0 + - - -0.435636 + - -0.734418 + - 0.0 + - - 1.300709 + - -6.1e-05 + - -0.927104 + - - 1.300709 + - -6.1e-05 + - 0.927104 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index e13fecd38e..c1c28b50cc 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.9298563882499863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.597272 + - - 0.0 + - 0.0 + - -0.597272 + isotopes: + - 16 + - 16 + symbols: + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index 24314176c5..c73b0ade2d 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.69840474657783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.167102 + - -0.178459 + - 0.0 + - - -0.000593 + - 0.454882 + - 0.0 + - - -1.05417 + - -0.210557 + - 0.0 + - - -0.994515 + - -1.293631 + - 0.0 + - - -1.968855 + - 0.366773 + - 0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index 0483fa2282..fe58d50da4 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.733098122317927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.274046 + - -0.165447 + - 0.0 + - - -0.498911 + - 0.441958 + - 0.0 + - - -1.549938 + - -0.553536 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 0be3eef252..f68665c81e 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 S u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.003876383425766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.942168 + - - 0.0 + - 0.0 + - -0.942168 + isotopes: + - 32 + - 32 + symbols: + - S + - S LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index e0ba5afd2a..76774b3ba0 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.37912959059782 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.761393 + - 1.1e-05 + - -3.8e-05 + - - 0.761393 + - -1.1e-05 + - 3.8e-05 + - - -1.157191 + - 0.043128 + - -1.016256 + - - -1.157288 + - -0.901594 + - 0.470699 + - - -1.157261 + - 0.858524 + - 0.545366 + - - 1.157288 + - 0.901594 + - -0.470699 + - - 1.157261 + - -0.858524 + - -0.545366 + - - 1.157191 + - -0.043128 + - 1.016256 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 52ca2558bd..1c178e6798 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.57629281744396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.146382 + - -0.229677 + - 2.7e-05 + - - 0.63404 + - 0.431429 + - 2.1e-05 + - - 0.38596 + - 1.729615 + - 1.7e-05 + - - -0.63405 + - -0.431432 + - 2.1e-05 + - - -0.385969 + - -1.729618 + - 1.7e-05 + - - -2.146392 + - 0.229674 + - 2.7e-05 + - - 1.147732 + - 2.383677 + - 1.8e-05 + - - -0.580367 + - 2.03439 + - 1.6e-05 + - - 0.580358 + - -2.034393 + - 1.6e-05 + - - -1.147741 + - -2.38368 + - 1.8e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index 9e53bc88a5..e53c1fd002 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.025610371502715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.633765 + - -0.349939 + - -0.054751 + - - 0.491183 + - 0.639901 + - 0.090336 + - - -1.160338 + - -0.09847 + - -0.080283 + - - 1.585414 + - -0.863479 + - -1.015278 + - - 1.59913 + - -1.104868 + - 0.732772 + - - 2.594614 + - 0.165373 + - 0.015805 + - - 0.531146 + - 1.392539 + - -0.698427 + - - 0.545898 + - 1.16991 + - 1.041013 + - - -1.074737 + - -0.926165 + - 0.969794 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index f4618b735e..683d493aae 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.46081785807899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.216716 + - -0.223259 + - -9.0e-06 + - - -0.085669 + - 0.5432 + - -3.0e-05 + - - -1.149334 + - -0.391627 + - 7.4e-05 + - - 1.284835 + - -0.858023 + - 0.884353 + - - 1.284782 + - -0.858162 + - -0.884276 + - - 2.06337 + - 0.465198 + - -8.9e-05 + - - -0.138488 + - 1.189274 + - 0.885598 + - - -0.138541 + - 1.189136 + - -0.885757 + - - -1.980237 + - 0.083842 + - 6.5e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 9959c41160..2b6269cc22 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.295617644855255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.193312 + - -0.208466 + - 0.0 + - - 0.035888 + - 0.437119 + - 0.0 + - - -1.19933 + - -0.111074 + - 0.0 + - - 1.251243 + - -1.291036 + - 0.0 + - - 2.118568 + - 0.347598 + - 0.0 + - - -0.02448 + - 1.518592 + - 0.0 + - - -1.125289 + - -1.068822 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index 12b0a0ad8d..24cce32ac6 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.008676367127467 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.174061 + - -0.206667 + - -3.0e-06 + - - -0.223215 + - 0.479571 + - 4.0e-06 + - - -1.238777 + - -0.361602 + - 8.6e-05 + - - 1.263188 + - -0.847192 + - 0.884789 + - - 1.263131 + - -0.847292 + - -0.884728 + - - 2.002497 + - 0.520301 + - -7.1e-05 + - - -0.180331 + - 1.195889 + - 0.8873 + - - -0.18039 + - 1.195788 + - -0.887375 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index 730e3687bf..d2ffd54e9e 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.198653030582223 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.515892 + - -1.009849 + - -0.119142 + - - 1.791695 + - -0.126457 + - -0.019846 + - - 0.848669 + - 1.002949 + - 0.114958 + - - -0.426628 + - 0.706441 + - -0.353974 + - - -1.114787 + - -0.263906 + - 0.419596 + - - -2.489167 + - -0.456031 + - -0.172846 + - - 1.229444 + - 1.837758 + - -0.473922 + - - 0.838818 + - 1.304663 + - 1.170935 + - - -0.555182 + - -1.207145 + - 0.414929 + - - -1.181561 + - 0.081741 + - 1.46012 + - - -3.042327 + - -1.197414 + - 0.405042 + - - -2.415326 + - -0.805306 + - -1.20283 + - - -3.048026 + - 0.48009 + - -0.162538 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index eeb7939257..efb97f0660 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.31100125578284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.040932 + - -0.585715 + - 2.0e-06 + - - 1.349276 + - 0.549019 + - -3.0e-06 + - - 0.015083 + - 0.711039 + - -1.4e-05 + - - -0.781442 + - -0.459551 + - -2.2e-05 + - - -2.232841 + - -0.043796 + - -3.4e-05 + - - 3.119577 + - -0.533595 + - 1.1e-05 + - - 1.585328 + - -1.56523 + - -2.0e-06 + - - 1.842492 + - 1.51398 + - 1.0e-06 + - - -0.543967 + - -1.060252 + - -0.885622 + - - -0.543982 + - -1.060254 + - 0.88558 + - - -2.463482 + - 0.549918 + - 0.884876 + - - -2.463467 + - 0.549919 + - -0.884947 + - - -2.872154 + - -0.927689 + - -4.0e-05 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index 63fe79a00d..6d1eb2b7f7 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -95.76137063141988 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.130366 + - -0.876889 + - -3.0e-06 + - - 1.034178 + - 0.150612 + - 4.9e-05 + - - -0.172583 + - -0.431221 + - 6.3e-05 + - - -1.303013 + - 0.449251 + - 0.000112 + - - -2.5493 + - -0.401375 + - 0.000121 + - - 1.196825 + - 1.340374 + - 7.5e-05 + - - 2.039243 + - -1.514942 + - 0.879444 + - - 3.095149 + - -0.378028 + - -1.1e-05 + - - 2.039204 + - -1.514893 + - -0.879482 + - - -1.250776 + - 1.092037 + - -0.880458 + - - -1.250733 + - 1.091995 + - 0.880709 + - - -2.586896 + - -1.037328 + - 0.885107 + - - -3.431154 + - 0.24071 + - 0.000157 + - - -2.586938 + - -1.037287 + - -0.884893 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index 5ec53937fc..7315aa856a 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.167673169736968 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.061974 + - -0.399654 + - -1.2e-05 + - - 1.008922 + - 0.683663 + - -7.1e-05 + - - -0.797572 + - -0.058257 + - 0.000463 + - - 1.978307 + - -1.03159 + - -0.88396 + - - 3.052706 + - 0.061939 + - -0.000324 + - - 1.97866 + - -1.03115 + - 0.884284 + - - 1.064903 + - 1.310994 + - 0.885462 + - - 1.064557 + - 1.31056 + - -0.885934 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index daf6ba1b81..371cb76c2d 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.57262692300533 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.029689 + - 0.262119 + - -0.238427 + - - 1.557549 + - 0.33497 + - -0.558705 + - - 0.844909 + - -0.3332 + - 0.507873 + - - -0.647884 + - -0.820235 + - 0.273153 + - - -0.762902 + - -1.445224 + - -1.024694 + - - -1.257526 + - 0.689176 + - 0.107989 + - - -2.626386 + - 0.734937 + - -0.283986 + - - 3.245035 + - 0.742602 + - 0.716163 + - - 3.364986 + - -0.773968 + - -0.191528 + - - 3.596082 + - 0.774161 + - -1.017943 + - - 1.326055 + - -0.164348 + - -1.500142 + - - 1.204588 + - 1.365402 + - -0.607116 + - - -2.755134 + - 0.331187 + - -1.288896 + - - -2.910325 + - 1.784524 + - -0.266893 + - - -3.256557 + - 0.181297 + - 0.418476 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index 32754950af..38ae23513a 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.713108323559062 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.445569 + - -0.220131 + - 0.714856 + - - -1.517065 + - -0.840108 + - -0.318822 + - - -0.645072 + - 0.166025 + - -1.063058 + - - 0.470803 + - 1.165016 + - -0.041815 + - - 1.457928 + - -0.10482 + - 0.788476 + - - 2.250628 + - -1.011464 + - -0.138437 + - - -1.88064 + - 0.297814 + - 1.490823 + - - -3.062544 + - -0.983252 + - 1.191412 + - - -3.112715 + - 0.510191 + - 0.250918 + - - -2.106572 + - -1.378032 + - -1.067546 + - - -0.881755 + - -1.592929 + - 0.156554 + - - -0.065502 + - -0.336454 + - -1.839063 + - - -1.271395 + - 0.907221 + - -1.565054 + - - 2.130339 + - 0.466288 + - 1.430734 + - - 0.814376 + - -0.68976 + - 1.448434 + - - 2.8758 + - -1.693445 + - 0.442141 + - - 1.592008 + - -1.619692 + - -0.760547 + - - 2.894338 + - -0.427501 + - -0.797157 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index c9b478bcf4..8042ce2ebd 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -9,6 +9,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.869727296876036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.691315 + - 6.2e-05 + - -0.002869 + - - 0.790352 + - 6.6e-05 + - -0.0205 + - - -1.102342 + - -0.879713 + - -0.502477 + - - -1.102116 + - 0.890748 + - -0.482943 + - - -1.084881 + - -0.011225 + - 1.024053 + - - 1.346043 + - -0.92639 + - 0.028234 + - - 1.346285 + - 0.925095 + - 0.048389 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index 3439baa7e2..90f403317a 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.305756422927253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.306996 + - 0.007287 + - -0.236792 + - - 1.620515 + - 1.202378 + - -0.084422 + - - 0.263202 + - 1.193788 + - 0.197488 + - - -0.432644 + - -0.003428 + - 0.332551 + - - 0.268483 + - -1.195178 + - 0.178046 + - - 1.625831 + - -1.193144 + - -0.103911 + - - -1.916647 + - -0.008709 + - 0.589366 + - - -2.727718 + - 0.002411 + - -0.706867 + - - 3.367568 + - 0.011401 + - -0.454052 + - - 2.14447 + - 2.145155 + - -0.181878 + - - -0.266289 + - 2.132556 + - 0.318386 + - - -0.256835 + - -2.138126 + - 0.283612 + - - 2.153948 + - -2.131882 + - -0.216683 + - - -2.181593 + - -0.89158 + - 1.175972 + - - -2.184868 + - 0.861608 + - 1.193009 + - - -2.494663 + - -0.872564 + - -1.316521 + - - -2.497879 + - 0.889915 + - -1.299393 + - - -3.799158 + - -0.001546 + - -0.499285 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 70398e3f5b..92f0d9d266 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.781859003662768 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.44001 + - -0.345629 + - 0.076435 + - - 1.31077 + - 0.623734 + - -0.249327 + - - -0.009718 + - 0.212478 + - 0.368087 + - - -0.703758 + - -1.073148 + - -0.141271 + - - -2.058568 + - -0.345179 + - -0.014562 + - - -1.290609 + - 0.9934 + - -0.001692 + - - 3.378295 + - -0.038357 + - -0.387977 + - - 2.205181 + - -1.351505 + - -0.279379 + - - 2.604169 + - -0.406365 + - 1.15492 + - - 1.573407 + - 1.629448 + - 0.094047 + - - 1.185579 + - 0.69115 + - -1.335515 + - - 0.091406 + - 0.16514 + - 1.457031 + - - -0.562124 + - -1.99291 + - 0.425773 + - - -0.448092 + - -1.263172 + - -1.186824 + - - -2.532427 + - -0.544985 + - 0.947272 + - - -2.792971 + - -0.500795 + - -0.804034 + - - -1.210868 + - 1.418135 + - -1.005093 + - - -1.629094 + - 1.771995 + - 0.68182 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index c2346c7468..970df570df 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.96962520952822 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.437041 + - -0.565783 + - -0.186925 + - - 0.730426 + - 0.56226 + - 0.270218 + - - -0.682142 + - 0.594796 + - -0.267001 + - - -1.335204 + - -0.568376 + - 0.215599 + - - 0.887853 + - -1.331096 + - 0.001813 + - - 1.272925 + - 1.444479 + - -0.073316 + - - 0.696403 + - 0.588743 + - 1.367256 + - - -0.653082 + - 0.598788 + - -1.362459 + - - -1.189217 + - 1.504524 + - 0.07724 + - - -2.151812 + - -0.698035 + - -0.2655 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 8480aee471..2b5fa4d58d 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.208729890147204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.660851 + - -3.7e-05 + - 0.0 + - - -0.660872 + - 7.0e-06 + - -2.0e-06 + - - 1.229272 + - 0.922529 + - 0.0 + - - 1.229211 + - -0.922641 + - 0.0 + - - -1.229231 + - 0.922611 + - -2.0e-06 + - - -1.229293 + - -0.922559 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index 8f439fdf4b..18284516f4 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.3825660437241074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.460764 + - -0.556074 + - -0.232684 + - - 0.722849 + - 0.584964 + - 0.283543 + - - -0.679961 + - 0.597522 + - -0.298901 + - - -1.412847 + - -0.591293 + - 0.12888 + - - 2.339709 + - -0.674845 + - 0.250635 + - - 0.90677 + - -1.391509 + - -0.087752 + - - 1.234717 + - 1.505739 + - -0.008362 + - - 0.642043 + - 0.598607 + - 1.383214 + - - -0.599695 + - 0.569655 + - -1.387639 + - - -1.175429 + - 1.538534 + - -0.024796 + - - -1.691386 + - -0.510464 + - 1.098017 + - - -2.251902 + - -0.721974 + - -0.417281 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index b9d0cfb296..ed6a9b0e90 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 86.14778396646673 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.83931 + - 0.154997 + - -0.000524 + - - -0.611524 + - -0.024924 + - -0.000114 + - - 1.681009 + - -0.524392 + - 0.00065 + - - -0.956078 + - -0.576844 + - -0.884751 + - - -1.125337 + - 0.940314 + - -0.00184 + - - -0.955978 + - -0.573625 + - 0.886562 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index 91729012d8..09cf239083 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 122.7058709036586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.934726 + - 1.0e-06 + - -0.047055 + - - 0.499619 + - 0.0 + - -0.016998 + - - 0.569285 + - -1.2e-05 + - 1.095418 + - - 1.004958 + - -0.909503 + - -0.366393 + - - 1.004959 + - 0.909509 + - -0.366374 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 4c9f2f1e4c..187e98bc1a 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {4,D} 4 O u0 p2 c0 {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.6041806575760245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.247175 + - -0.100848 + - 0.0 + - - 0.001671 + - 0.021635 + - 0.0 + - - -1.213743 + - 0.006162 + - 0.0 + - - 2.150294 + - 0.469101 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index cd85918fe0..5002235eb0 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.791139906241018 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.284098 + - - 0.0 + - 0.0 + - 0.094054 + - - 0.0 + - 0.0 + - -1.176339 + - - 0.0 + - 0.0 + - 2.346184 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index c2d58c79d4..0f7ba7336a 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.583385728521728 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.823186 + - 3.0e-06 + - 0.0 + - - 1.127561 + - 1.200179 + - 0.0 + - - -0.259137 + - 1.209644 + - 0.0 + - - -0.925542 + - -3.0e-06 + - 0.0 + - - -0.259133 + - -1.209647 + - 0.0 + - - 1.127565 + - -1.200177 + - 0.0 + - - -2.266492 + - -5.0e-06 + - 0.0 + - - 2.905135 + - 4.0e-06 + - 0.0 + - - 1.665721 + - 2.139409 + - 0.0 + - - -0.823057 + - 2.132603 + - 0.0 + - - -0.823049 + - -2.132608 + - 0.0 + - - 1.665728 + - -2.139405 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index 6859d93501..ea2623dcd9 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.270193765048685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.184176 + - -0.172902 + - 0.0 + - - -0.237894 + - 0.506205 + - 0.0 + - - -1.092367 + - -0.311796 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index 1e07cc958e..ef841fa8a6 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.900997486140774 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.188338 + - -0.223739 + - 0.0 + - - -0.109291 + - 0.544136 + - 0.0 + - - -1.183662 + - -0.334751 + - 6.0e-06 + - - 2.029097 + - 0.472749 + - -5.0e-06 + - - 1.262702 + - -0.854677 + - -0.886148 + - - 1.262706 + - -0.85467 + - 0.886153 + - - -0.203031 + - 1.173216 + - 0.888715 + - - -0.203035 + - 1.173209 + - -0.88872 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 67cfc4c9cd..8e9e103780 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -163.771149854328 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.1e-05 + - 1.8e-05 + - -0.337149 + - - 0.590744 + - -1.100237 + - 0.127072 + - - -1.248222 + - 0.038539 + - 0.127203 + - - 0.657469 + - 1.061725 + - 0.127166 + - - -8.0e-05 + - 6.8e-05 + - -1.428757 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index 8d0be8908e..35fb1d6e1e 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.61559171618439 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.092188 + - -0.120428 + - 0.0 + - - -0.121789 + - 0.400765 + - 0.0 + - - -1.138508 + - -0.164359 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index b56591621a..35d0a1989d 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.79091759639989 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.694919 + - 0.187172 + - 0.0 + - - -0.588112 + - -0.0286 + - 0.0 + - - 1.115914 + - -0.854781 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index f0011b998e..cc707d436c 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 C u1 p1 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.94192118174493 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.761475 + - - 0.0 + - 0.0 + - -0.507176 + isotopes: + - 12 + - 19 + symbols: + - C + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 64384cd829..45f6b87ed9 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.334859902520925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.704113 + - - 0.0 + - 0.0 + - -0.625493 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index b7c6a6983f..7e4503ba12 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.035905299576843 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.523646 + - - 0.0 + - 0.0 + - -0.67142 + - - 0.939215 + - 0.0 + - 1.109726 + - - -0.939215 + - 0.0 + - 1.109726 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index fa82eafda8..4ad4c5af9a 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -100.77546274146368 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.311744 + - - -1.130284 + - 0.0 + - -0.208339 + - - 1.130284 + - 0.0 + - -0.208339 + - - 0.0 + - 0.0 + - 1.452086 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index 14416ea0c9..31fdd15d62 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.71963445239568 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.129976 + - -0.398719 + - 0.000181 + - - -1.125164 + - 0.260402 + - 6.1e-05 + - - 1.113208 + - 0.089525 + - 0.000397 + - - -0.10029 + - -1.49574 + - 0.000131 + - - 1.049314 + - 1.053961 + - 0.000434 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index 2c90a22f87..869df178b0 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.114638707862907 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.589448 + - 0.220462 + - 0.0 + - - -0.608372 + - -0.049989 + - 0.0 + - - 1.25027 + - -0.841067 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index a5277872aa..a1803046cf 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.06036654604182 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.682426 + - -0.425446 + - 0.0 + - - 1.582672 + - 0.329584 + - 0.0 + - - -1.014509 + - 0.076912 + - 0.0 + - - 0.749106 + - -1.519804 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index c75d79ae76..d4ec1535a2 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -88.08119547498433 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.082874 + - -0.193281 + - 0.0 + - - -0.126688 + - 0.375484 + - 0.0 + - - -1.12196 + - -0.246081 + - 0.0 + - - -0.016474 + - 1.465685 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index a17acce208..c046e231d3 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u1 p0 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.303181257382013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.558064 + - -0.172554 + - 0.0 + - - 1.359756 + - 0.61371 + - 0.0 + - - -0.588649 + - 0.052937 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index f3792b3413..48196003ba 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.376528723254676 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.055105 + - -0.221455 + - -6.0e-06 + - - -1.168075 + - 0.211057 + - 6.0e-06 + - - 1.143438 + - 0.120862 + - 4.0e-06 + - - 0.079745 + - -1.372561 + - -3.8e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index 6da81f8e0f..18e5ee7abe 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p1 c-1 {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.353183748166025 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.075629 + - -0.119857 + - 0.0 + - - -0.233653 + - 0.02493 + - 0.0 + - - -1.399669 + - 0.003573 + - 0.0 + - - 1.438867 + - 0.774868 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 81d677db21..3b3a02f5aa 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.95224642890634 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.090218 + - -1.2e-05 + - 0.0 + - - 0.758176 + - -2.0e-06 + - 0.0 + - - -0.126397 + - 1.173887 + - 0.0 + - - -1.395034 + - 0.735079 + - 0.0 + - - -1.395045 + - -0.735051 + - 0.0 + - - -0.126415 + - -1.173878 + - 0.0 + - - 2.653566 + - 0.925354 + - 0.0 + - - 2.653552 + - -0.925386 + - 0.0 + - - 0.216411 + - 2.197498 + - 0.0 + - - -2.285136 + - 1.347539 + - 0.0 + - - -2.285156 + - -1.347498 + - 0.0 + - - 0.216379 + - -2.197494 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index 0207246f07..b28f6450f9 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.010400819362084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000256 + - -1.14991 + - 0.0 + - - -1.085601 + - -0.346321 + - 0.0 + - - -0.715102 + - 0.952729 + - 0.0 + - - 0.714705 + - 0.953038 + - 0.0 + - - 1.085765 + - -0.345851 + - 0.0 + - - -2.04114 + - -0.841286 + - 0.0 + - - -1.371921 + - 1.806036 + - 0.0 + - - 1.371156 + - 1.806629 + - 0.0 + - - 2.041518 + - -0.840403 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index f758aff90b..5719c6cb16 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.95153505178197 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.71317 + - -0.170075 + - 0.0 + - - 0.655782 + - 0.389052 + - 0.0 + - - -0.655786 + - -0.389054 + - 0.0 + - - -1.713174 + - 0.170073 + - 0.0 + - - 0.544324 + - 1.489847 + - 0.0 + - - -0.544328 + - -1.489849 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index 268fe4287b..ab1b5fa702 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.238356190041866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.703659 + - 0.071235 + - 0.095465 + - - -0.70365 + - 0.071347 + - -0.09538 + - - 1.140566 + - 0.320772 + - -0.779514 + - - 1.056648 + - -0.83254 + - 0.385817 + - - -1.056655 + - -0.832122 + - -0.386662 + - - -1.140551 + - 0.319992 + - 0.779856 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 5876296470..f7e0412ede 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.57758302748294 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.182004 + - 0.269659 + - 0.00084 + - - 0.858895 + - 0.693724 + - 0.000379 + - - -0.174031 + - -0.184916 + - -0.000103 + - - 0.170465 + - -1.478501 + - -8.8e-05 + - - -1.748349 + - 0.362451 + - -0.000661 + - - 2.663418 + - 0.592889 + - 0.829208 + - - 2.664044 + - 0.593038 + - -0.827106 + - - 0.614575 + - 1.670336 + - 0.000367 + - - -0.5615 + - -2.161649 + - -0.000436 + - - 1.14186 + - -1.73872 + - 0.000261 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index 5537d9a2b5..da8ccc4757 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.61872403436669 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.591647 + - -0.025644 + - 0.069745 + - - -0.734177 + - 0.151488 + - -0.025488 + - - 1.017047 + - -0.902339 + - -0.196449 + - - 1.130755 + - 0.79411 + - -0.153448 + - - -1.148917 + - -0.77901 + - 0.025418 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index e914483971..6c94523a66 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p2 c-1 {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.60431783428898 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110995 + - -0.134901 + - 0.0 + - - -0.110509 + - 0.017764 + - 0.0 + - - -1.229502 + - 0.009478 + - 0.0 + - - 1.574076 + - 0.769402 + - 0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index 467af47013..4e988f8413 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.198980071501541 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.03962 + - - 0.0 + - 0.0 + - -1.379188 + isotopes: + - 79 + - 1 + symbols: + - Br + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index 976eb14ec9..a525be20d0 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.024806695049843 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.070661 + - - 0.0 + - 0.0 + - -1.207613 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index 0aa5e3704c..fc440a61b1 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c0 {1,T} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.54868970811805 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.495425 + - - 0.0 + - 0.0 + - 0.648128 + - - 0.0 + - 0.0 + - -1.563045 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 35bd2c25ee..7e346aeb17 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.83125864685742 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.089559 + - - 0.0 + - 0.0 + - -0.828457 + isotopes: + - 19 + - 1 + symbols: + - F + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index c5d6f469aa..e3c1a2a3e7 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p1 c-1 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.625983859387325 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.735077 + - - 0.0 + - 0.0 + - -0.427434 + - - 0.0 + - 0.0 + - -1.423334 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index 957f0c3f83..418310ae51 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.17432625192229 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.702619 + - -0.117247 + - -0.047044 + - - 0.702619 + - 0.117247 + - -0.047044 + - - -1.017667 + - 0.634429 + - 0.465162 + - - 1.017667 + - -0.634429 + - 0.465162 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index 95542f893d..b0496787e5 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.592530011733822 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.100466 + - - -0.968987 + - 0.0 + - -0.823098 + - - 0.968987 + - 0.0 + - -0.823098 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index f6b01c4877..6bca00b73c 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 O u0 p3 c-1 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.025619237499349 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.106989 + - - 0.0 + - 0.0 + - -0.857528 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 9ca3228dcc..fee15af5d1 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.27984639454115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110267 + - -0.020227 + - 0.0 + - - -0.133055 + - 0.419283 + - 0.0 + - - -1.152763 + - -0.171532 + - 0.0 + - - 1.110452 + - -0.992255 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 1a672465dd..5d4c805b12 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.39669366389098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.106722 + - - 0.0 + - 0.0 + - -0.864241 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index ad2e32ac5e..893665e2c5 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.985142532412406 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.678358 + - -1.9e-05 + - -0.149546 + - - 0.715472 + - 7.0e-06 + - 0.139026 + - - -1.041248 + - -0.811925 + - 0.338922 + - - -1.041244 + - 0.811988 + - 0.338758 + - - 1.115433 + - -8.0e-05 + - -0.731715 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index 9ac89660b0..a9182a03c9 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.180252090470975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.679608 + - -0.028901 + - 0.073317 + - - -0.665182 + - 0.12379 + - -0.028778 + - - 1.234924 + - 0.88262 + - -0.086926 + - - 1.116034 + - -0.996549 + - -0.143203 + - - -1.095726 + - -0.728285 + - 0.052253 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index f3a9cb575a..e7fbc1144c 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.695852221515715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.701176 + - 0.224915 + - 0.0 + - - -0.544676 + - -0.152843 + - 0.0 + - - 1.249338 + - -0.744456 + - 0.0 + - - -1.107728 + - 0.630853 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index f05b868a6c..4a3ba9add8 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 169.03725410282235 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.620793 + - -0.034314 + - 0.0 + - - -0.608205 + - 0.128179 + - 0.0 + - - 1.069384 + - -1.030104 + - 0.0 + - - 1.221671 + - 0.874844 + - 0.0 + - - -1.152997 + - -0.684302 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index 8cf7b6551a..41a28cf9d1 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c+1 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 144.7373370156962 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.099401 + - 0.104945 + - 0.0 + - - -0.110409 + - -0.010965 + - 0.0 + - - -1.228421 + - -0.014609 + - 0.0 + - - 1.676461 + - -0.690629 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index 92de20f2fa..3dd3542d30 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 O u0 p3 c-1 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.108255494975648 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.336695 + - - 0.0 + - 0.0 + - -1.464333 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index bad041591e..1fbdafcb6c 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.616028401331292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.435138 + - 0.115946 + - 0.0 + - - -0.375345 + - -0.004777 + - 0.0 + - - 1.731888 + - -0.799738 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index 3f45d50498..e74f4eceae 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.86983587998951 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.083924 + - 0.117096 + - 0.0 + - - -0.588316 + - -0.009529 + - 0.0 + - - 1.383204 + - -0.79834 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 04eba56e8a..341dad89f5 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.300627558165438 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.687195 + - 0.118143 + - 0.0 + - - -0.712847 + - -0.015889 + - 0.0 + - - 0.932021 + - -0.817278 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index f6d70ebca3..caa9634cb1 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u0 p3 c-1 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.101990061203399 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.792183 + - - 0.0 + - 0.0 + - -0.704213 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index 3c7cbe0f84..c4097a2332 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u2 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 82.30831250051831 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.130446 + - - 0.0 + - 0.0 + - -0.908137 + isotopes: + - 14 + - 1 + symbols: + - N + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index 87474bc7ce..6fcfcc20e6 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.3134781811949 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.631924 + - 0.123475 + - 0.0 + - - -0.584459 + - 0.098345 + - 0.0 + - - 1.406131 + - -0.6548 + - 0.0 + - - -1.105021 + - -0.781631 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index e075bc1c1d..20727f52ef 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.039592918252297 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.268872 + - -0.676167 + - -0.000254 + - - -1.0e-06 + - 0.125104 + - -5.0e-06 + - - -7.0e-06 + - 1.452109 + - -6.0e-05 + - - -1.268867 + - -0.676178 + - 0.00031 + - - 1.312759 + - -1.327378 + - -0.877966 + - - 1.313151 + - -1.327303 + - 0.877494 + - - 2.151788 + - -0.03767 + - -0.000479 + - - -0.924129 + - 2.017996 + - 0.000123 + - - 0.92411 + - 2.018004 + - -0.000289 + - - -2.151789 + - -0.037689 + - 0.000483 + - - -1.31314 + - -1.327386 + - -0.877385 + - - -1.312747 + - -1.327318 + - 0.878075 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 242efa41c8..4e13b81141 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.05398704153749 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.152429 + - -0.113999 + - 0.0 + - - -0.047599 + - 0.018772 + - 0.0 + - - -1.207029 + - 0.010461 + - 0.0 + - - 1.822979 + - 0.63191 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index 74c81d6c3f..2d678a4b8b 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {2,T} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.30630154242595 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.171048 + - - 0.0 + - 0.0 + - 0.01959 + - - 0.0 + - 0.0 + - -1.172497 + - - 0.0 + - 0.0 + - 2.232213 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 94a9303448..00b68fe509 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.573089685501426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.650336 + - -1.39645 + - -2.6e-05 + - - -0.516612 + - 0.098249 + - -1.5e-05 + - - -1.581388 + - 0.89974 + - -3.1e-05 + - - 0.830386 + - 0.679616 + - 1.5e-05 + - - 1.970206 + - -0.003666 + - 3.5e-05 + - - -1.697543 + - -1.695453 + - -4.9e-05 + - - -0.168532 + - -1.830552 + - -0.879466 + - - -0.168569 + - -1.830562 + - 0.879429 + - - -2.589929 + - 0.505075 + - -5.4e-05 + - - -1.473762 + - 1.977995 + - -2.3e-05 + - - 0.86928 + - 1.765151 + - 2.1e-05 + - - 1.99434 + - -1.08668 + - 3.0e-05 + - - 2.925416 + - 0.504945 + - 5.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index a627c77028..403a433474 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.21588384962448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.203377 + - - 0.0 + - 0.0 + - -0.103642 + - - 0.0 + - 0.0 + - -1.258502 + - - 0.939888 + - 0.0 + - 1.732407 + - - -0.939888 + - 0.0 + - 1.732407 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index 462fe735cf..28b95c0c84 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.64013576813731 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.187751 + - -0.585341 + - 0.0 + - - 1.21788 + - 0.022995 + - 0.0 + - - 5.0e-06 + - 0.832546 + - 0.0 + - - -1.217874 + - 0.023001 + - 0.0 + - - -2.187748 + - -0.585331 + - 0.0 + - - 6.0e-06 + - 1.477531 + - -0.881397 + - - 6.0e-06 + - 1.477531 + - 0.881397 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index ab6e6d113a..7d24c6f673 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.57419368516878 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.334234 + - 0.0 + - 0.977863 + - - 1.17875 + - 0.0 + - 0.304233 + - - 1.207478 + - 0.0 + - -1.076927 + - - 0.0 + - 0.0 + - -1.758284 + - - -1.207478 + - 0.0 + - -1.076927 + - - -1.17875 + - 0.0 + - 0.304233 + - - -2.334234 + - 0.0 + - 0.977863 + - - 0.0 + - 0.0 + - 1.024547 + - - 2.155775 + - 0.0 + - -1.59545 + - - 0.0 + - 0.0 + - -2.840315 + - - -2.155775 + - 0.0 + - -1.59545 + - - 0.0 + - 0.0 + - 2.104988 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index bf626efd91..3588fa614d 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.953782577077504 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.3e-05 + - 1.0e-06 + - -8.0e-06 + - - -0.214603 + - -0.892239 + - -0.586252 + - - -0.532118 + - -0.052374 + - 0.948648 + - - 1.070859 + - 0.062359 + - 0.187397 + - - -0.324284 + - 0.882241 + - -0.549847 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 2c6feb6f57..110c3d211c 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.142491164297772 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.149669 + - -0.019813 + - -3.8e-05 + - - -0.657861 + - 0.08619 + - -0.000179 + - - 1.517367 + - -0.521075 + - 0.892866 + - - 1.517474 + - -0.521624 + - -0.89259 + - - 1.516269 + - 1.00539 + - -0.000331 + - - -0.901735 + - -1.230011 + - 0.000237 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 5215783cfe..2197f44dff 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.863890817895665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-05 + - -1.0e-05 + - -0.15359 + - - 0.345025 + - -0.95548 + - 0.298489 + - - -0.999901 + - 0.178917 + - 0.298581 + - - 0.654946 + - 0.776483 + - 0.298546 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index c3a5f7039c..7197ad023d 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.39374078839246 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.583169 + - -0.030039 + - 0.0 + - - -0.66385 + - 0.15375 + - 0.0 + - - 1.243337 + - 0.837603 + - 0.0 + - - 1.068261 + - -1.011342 + - 0.0 + - - -1.165419 + - -0.733533 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 9ab80db425..0918de3e81 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.3806436383497 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659709 + - -0.020405 + - -1.4e-05 + - - -0.743498 + - 0.121564 + - -5.8e-05 + - - 1.023505 + - -0.544904 + - 0.890883 + - - 1.082081 + - 0.983593 + - -0.000184 + - - 1.023529 + - -0.545215 + - -0.890718 + - - -1.140431 + - -0.749267 + - 8.0e-05 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index e601d2cf89..2d654ffc00 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.856896030672395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.525902 + - -1.9e-05 + - 9.0e-06 + - - 0.791795 + - 9.1e-05 + - -8.0e-05 + - - -1.034975 + - -0.667379 + - -0.776673 + - - -1.035083 + - 1.006249 + - -0.189476 + - - -1.034916 + - -0.339054 + - 0.966304 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index 519ea24509..02588bf75e 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.261625519452416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.570533 + - 5.0e-06 + - -0.01385 + - - 0.786261 + - -1.8e-05 + - -0.006207 + - - -1.001741 + - -0.908189 + - -0.456659 + - - -0.868502 + - 0.000411 + - 1.051731 + - - -1.001705 + - 0.907885 + - -0.457338 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index f3e6c0fc44..c2f4c21d24 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.9255490506944385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.159198 + - -0.6219 + - 0.093425 + - - 1.247605 + - 0.06167 + - -0.03439 + - - 0.062363 + - 0.926656 + - -0.205231 + - - -1.071674 + - 0.426534 + - 0.427745 + - - -1.55332 + - -0.77506 + - -0.135072 + - - -0.096847 + - 1.06531 + - -1.283076 + - - 0.28113 + - 1.89948 + - 0.235464 + - - -1.79692 + - -0.642673 + - -1.196111 + - - -2.456704 + - -1.037076 + - 0.410706 + - - -0.823294 + - -1.585294 + - -0.034082 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index dfa840ecf6..45848e9309 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.588625766308468 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.515561 + - 1.1e-05 + - -8.0e-06 + - - 0.420699 + - 3.1e-05 + - 3.1e-05 + - - -1.851432 + - 0.506539 + - -0.898818 + - - -1.851492 + - 0.525118 + - 0.888054 + - - -1.851461 + - -1.031639 + - 0.010717 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index d4a1ef7012..749e80084f 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.111573535254315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.63079 + - 5.0e-06 + - 3.5e-05 + - - -0.747869 + - -9.0e-06 + - -2.8e-05 + - - 0.985917 + - 0.893731 + - -0.515807 + - - 0.985832 + - -0.00012 + - 1.031977 + - - 0.985901 + - -0.893606 + - -0.516017 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index 151df721d8..2987410067 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -79.98039033310646 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.355279 + - -0.400015 + - -0.000155 + - - 0.468504 + - 0.719941 + - -0.00053 + - - -0.829444 + - 0.429881 + - 0.000154 + - - -1.3006 + - -0.668827 + - 0.00104 + - - 1.195668 + - -1.012785 + - -0.887108 + - - 2.358342 + - 0.016858 + - -0.00082 + - - 1.196368 + - -1.011635 + - 0.887717 + - - -1.410241 + - 1.361713 + - -0.000221 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index 871b020ca4..1275bc1d9d 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.76953380192626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115719 + - -0.223396 + - -0.020823 + - - -0.024306 + - 0.599561 + - 0.026208 + - - -1.155986 + - -0.261257 + - 0.102784 + - - 1.959963 + - 0.46708 + - -0.029036 + - - 1.131391 + - -0.83685 + - -0.927202 + - - 1.174165 + - -0.866291 + - 0.860965 + - - -1.570665 + - -0.105184 + - -0.752557 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index 48733c87b6..7479391873 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {5,S} 8 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.76199090518667 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.458882 + - -1.238647 + - 0.00023 + - - -0.61276 + - -0.049247 + - 3.1e-05 + - - -1.621045 + - 0.583731 + - -6.3e-05 + - - 0.525969 + - 0.743646 + - -0.000118 + - - 1.746773 + - 0.005294 + - -8.0e-06 + - - 1.83127 + - -0.612721 + - 0.892647 + - - 1.831245 + - -0.613025 + - -0.892455 + - - 2.510206 + - 0.779288 + - -0.000151 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index 8d26ee15bf..b7e0059273 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.521698369577193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.626621 + - -0.13454 + - -7.5e-05 + - - 0.35535 + - 0.50359 + - -0.00038 + - - -0.671612 + - -0.43305 + - 0.000331 + - - -1.715653 + - 0.082638 + - 7.5e-05 + - - 2.170703 + - 0.174041 + - -0.892289 + - - 1.498131 + - -1.217554 + - 0.000788 + - - 2.170954 + - 0.175433 + - 0.891501 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index 5dec831d51..bc6778db89 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.115190735309945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.982271 + - -0.723656 + - -0.136822 + - - 1.32013 + - 0.596754 + - 0.233754 + - - -0.107879 + - 0.706558 + - -0.259512 + - - -0.89308 + - -0.281255 + - 0.360764 + - - -2.224322 + - -0.268301 + - -0.070164 + - - 1.434358 + - -1.563798 + - 0.289739 + - - 2.008505 + - -0.855593 + - -1.221364 + - - 3.008884 + - -0.76429 + - 0.230124 + - - 1.323284 + - 0.726983 + - 1.319015 + - - 1.885849 + - 1.432555 + - -0.187239 + - - -0.514285 + - 1.703575 + - -0.033874 + - - -0.141672 + - 0.578826 + - -1.353266 + - - -2.7517 + - -1.059264 + - 0.461456 + - - -2.299791 + - -0.453579 + - -1.150266 + - - -2.709702 + - 0.692563 + - 0.149002 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 68bcc0fb0b..8c382c1e3b 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.62360907792283 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - 9.8e-05 + - 0.0 + - - -0.948619 + - -0.514931 + - 0.0 + - - 0.02834 + - 1.079131 + - 0.0 + - - 0.920287 + - -0.564015 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index bc27573dfd..174331977f 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.31702799775478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.597958 + - -0.016238 + - -1.4e-05 + - - -0.812749 + - 0.149773 + - -4.6e-05 + - - 1.078068 + - -0.547169 + - -0.882799 + - - 1.091997 + - 0.975059 + - -0.000138 + - - 1.078055 + - -0.546943 + - 0.882914 + - - -1.2125 + - -0.7937 + - 7.1e-05 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index 93cc75d592..4876a19e79 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.199754804009935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.624517 + - -0.012902 + - 7.2e-05 + - - -0.797958 + - 0.153333 + - 0.000758 + - - 0.960625 + - -0.58232 + - -0.878727 + - - 1.125357 + - 0.955283 + - 0.001651 + - - 0.961109 + - -0.585433 + - 0.876662 + - - -1.209795 + - -0.783179 + - -0.000788 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 2de4087363..2a97c52624 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.0294750872556078 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.703466 + - 3.0e-06 + - 0.018034 + - - 0.746322 + - 1.1e-05 + - -0.119349 + - - -1.113257 + - 0.877787 + - -0.48398 + - - -1.072075 + - -4.5e-05 + - 1.05261 + - - -1.113256 + - -0.877734 + - -0.484062 + - - 1.148228 + - 0.812488 + - 0.32734 + - - 1.14823 + - -0.812505 + - 0.327269 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index 3637ae6942..3870f6e8dc 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.656664858747536 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.216441 + - 1.1e-05 + - 0.050536 + - - -0.754815 + - 1.1e-05 + - -0.361485 + - - 0.054058 + - -1.189114 + - 0.159339 + - - 1.520835 + - -0.775236 + - -0.029425 + - - 1.520843 + - 0.775232 + - -0.029385 + - - 0.054065 + - 1.189117 + - 0.15937 + - - -2.73654 + - 0.882499 + - -0.32804 + - - -2.307551 + - -3.0e-06 + - 1.140375 + - - -2.736547 + - -0.882464 + - -0.328063 + - - -0.695239 + - 2.4e-05 + - -1.456954 + - - -0.168877 + - -1.325228 + - 1.222957 + - - -0.192537 + - -2.125339 + - -0.344236 + - - 2.161957 + - -1.187488 + - 0.750034 + - - 1.900831 + - -1.152849 + - -0.9802 + - - 1.900868 + - 1.152892 + - -0.98013 + - - 2.16195 + - 1.187434 + - 0.750113 + - - -0.16888 + - 1.325213 + - 1.222988 + - - -0.192516 + - 2.125354 + - -0.344189 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index 230b7530ea..f310807626 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -105.72016045327423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.500429 + - - -1.098813 + - 0.0 + - -0.288634 + - - 1.098813 + - 0.0 + - -0.288634 + - - 0.0 + - -0.911346 + - 1.102731 + - - 0.0 + - 0.911346 + - 1.102731 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 0c9606b8c9..41cb38fe87 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 92.57580093234557 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.111979 + - - -0.995383 + - 0.0 + - -0.306474 + - - 0.995383 + - 0.0 + - -0.306474 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index 17d587bd0b..a0f77eef35 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.265068489451764 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.500205 + - - 0.0 + - 0.0 + - -0.735901 + - - 0.93718 + - 0.0 + - 1.070865 + - - -0.93718 + - 0.0 + - 1.070865 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index f9f692d1c1..147f49cb25 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.7528599557241 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.161381 + - - 0.0 + - 0.0 + - -0.961415 + isotopes: + - 12 + - 1 + symbols: + - C + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index 710b991d12..11ca1cbec6 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 258.86802654190694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7e-05 + - 0.000105 + - 0.0 + - - 0.076537 + - 1.089283 + - 0.0 + - - -0.981498 + - -0.478219 + - 0.0 + - - 0.905021 + - -0.610748 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index a6f42140c6..e01d7251a4 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.175949752664856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.03406 + - -0.215081 + - -2.0e-06 + - - -0.061473 + - 0.605575 + - -5.0e-06 + - - -1.219987 + - -0.276158 + - 8.0e-06 + - - 1.057077 + - -0.876517 + - -0.888236 + - - 1.943866 + - 0.412605 + - -1.2e-05 + - - 1.057085 + - -0.8765 + - 0.888245 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index e901cab7f7..1e92c49b6e 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.331981281681367 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.083248 + - -0.181802 + - -3.0e-05 + - - -0.158115 + - 0.537332 + - -0.000148 + - - -1.174229 + - -0.272883 + - 0.000187 + - - 1.139916 + - -0.798923 + - 0.895724 + - - 1.139761 + - -0.799482 + - -0.895409 + - - 1.863847 + - 0.576194 + - -0.000334 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 5226207f24..3ddf932960 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.104230757604455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.768652 + - -0.296362 + - 0.178396 + - - -0.507684 + - 0.161928 + - -0.501594 + - - 1.08408 + - -0.525063 + - 0.049599 + - - 0.381646 + - 1.141877 + - 0.153652 + - - -1.621154 + - -0.367956 + - 1.256616 + - - -2.57797 + - 0.412223 + - -0.017463 + - - -2.078292 + - -1.274891 + - -0.189465 + - - -0.573684 + - 0.239944 + - -1.581461 + - - 0.870104 + - 1.891107 + - -0.456733 + - - 0.116028 + - 1.468426 + - 1.15245 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index a4c0a468a9..a2d0ca7f3c 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.085148499979155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086644 + - 0.612249 + - 0.0 + - - -1.0e-06 + - 2.0e-06 + - 0.0 + - - -1.073546 + - 0.634938 + - 0.0 + - - -0.013098 + - -1.247182 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index 258a8ffedf..3c24f91397 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,S} {3,D} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.711096259962968 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.105454 + - 0.56272 + - 0.0 + - - -0.142838 + - -0.036235 + - 0.0 + - - -0.144937 + - -1.237966 + - 0.0 + - - -1.050218 + - 0.727771 + - 0.0 + - - 1.715576 + - -0.188672 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index e75f719e13..e871c50fb5 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u1 p1 c0 {2,D} 2 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.27011389723147 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.607977 + - - 0.0 + - 0.0 + - -0.531872 + isotopes: + - 14 + - 16 + symbols: + - N + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index c6fc24ba1e..dd0c1006c7 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u1 p0 c0 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 108.21963961516535 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.623793 + - - 0.0 + - 0.0 + - -0.534653 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 9404542614..ee0a40f731 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.1725654347263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.45802 + - - -1.060747 + - 0.0 + - -0.200409 + - - 1.060747 + - 0.0 + - -0.200409 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index d8521a3220..54734625f3 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.994976512355436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.276323 + - -1.073721 + - 1.5e-05 + - - 1.714566 + - -1.0e-06 + - 0.0 + - - 2.276324 + - 1.073718 + - -1.5e-05 + - - 0.240765 + - 0.0 + - 0.0 + - - -0.425894 + - -1.211854 + - 2.6e-05 + - - -1.810382 + - -1.203781 + - 2.6e-05 + - - -2.500591 + - 1.0e-06 + - 0.0 + - - -1.810381 + - 1.203782 + - -2.6e-05 + - - -0.425893 + - 1.211854 + - -2.6e-05 + - - 0.138148 + - -2.132864 + - 4.6e-05 + - - -2.350887 + - -2.140982 + - 4.7e-05 + - - -3.583048 + - 1.0e-06 + - 0.0 + - - -2.350884 + - 2.140983 + - -4.7e-05 + - - 0.13815 + - 2.132864 + - -4.6e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index 060444eaf2..8165f51448 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.86917622186228 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.318427 + - - -1.091189 + - 0.0 + - -0.139175 + - - 1.091189 + - 0.0 + - -0.139175 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index a9976fed8b..90559d9ca0 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.87680520174218 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.315077 + - 0.000291 + - -0.00388 + - - 0.173329 + - -1.1e-05 + - -0.009339 + - - 0.72624 + - 1.076154 + - 0.003536 + - - 0.725667 + - -1.076484 + - 0.002666 + - - -1.655811 + - -0.902394 + - -0.499661 + - - -1.621091 + - -0.002213 + - 1.04062 + - - -1.655531 + - 0.905372 + - -0.49544 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index e771b561d9..1770bdc44f 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p0 c+1 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 228.27091760367912 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.109092 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.109092 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index 010c7af22e..fcc8198523 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.108532850898264 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.64586 + - -1.024892 + - 0.0 + - - -0.053628 + - -9.0e-06 + - 0.0 + - - 0.645652 + - 1.025016 + - 0.0 + - - -1.246038 + - -0.000129 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index dada7ae845..775bad6295 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.598551899006331 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.053019 + - -0.059186 + - 0.0 + - - -0.797934 + - 0.52191 + - 0.0 + - - -1.537709 + - -0.327641 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index 91cd788223..42c94d2c26 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.306106026327388 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.555146 + - 0.156836 + - 0.0 + - - -0.619246 + - -0.039658 + - 0.0 + - - 1.057672 + - -0.776002 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index 9e767453c2..ee41f666d9 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p1 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.17953595012833 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.160058 + - -0.51611 + - 0.0 + - - -1.048346 + - 0.252337 + - 0.0 + - - 1.070832 + - 0.07071 + - 0.0 + - - 0.914573 + - 1.033828 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index cbcd89d73d..c4dc7bfe0d 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p0 c+1 {1,D} {3,D} 3 N u0 p2 c-1 {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.055368684036363 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.188265 + - - 0.0 + - 0.0 + - 0.073053 + - - 0.0 + - 0.0 + - -1.103119 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index cbbaba2ad6..0ed971f318 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.371629845460767 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.536405 + - -0.030461 + - 0.0 + - - 0.728906 + - 0.007646 + - 0.0 + - - -1.038946 + - 0.067093 + - -0.874068 + - - -1.038946 + - 0.067093 + - 0.874068 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index 1be3930284..5e22038045 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.414046520552207 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.252145 + - -3.0e-06 + - 0.0 + - - -0.588216 + - 1.0e-06 + - 0.0 + - - -1.069904 + - 1.078499 + - 0.0 + - - -1.069909 + - -1.078496 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 8cb96fb38f..a48b8183c1 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 S u0 p2 c0 {6,S} {8,S} 8 S u0 p2 c0 {1,S} {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.13385103995276 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.198959 + - -0.81296 + - 0.496778 + - - 2.129734 + - 0.980049 + - -0.496777 + - - 0.81296 + - 2.198959 + - 0.496778 + - - -0.980049 + - 2.129734 + - -0.496777 + - - -2.198959 + - 0.81296 + - 0.496778 + - - -2.129734 + - -0.980049 + - -0.496777 + - - -0.81296 + - -2.198959 + - 0.496778 + - - 0.980049 + - -2.129734 + - -0.496777 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 8d2e095555..1f0170fe65 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.77491508988144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.344901 + - 0.0 + - 1.696654 + - - 0.693341 + - 0.0 + - 0.533463 + - - 1.391381 + - 0.0 + - -0.656199 + - - 0.692857 + - 0.0 + - -1.854983 + - - -0.692857 + - 0.0 + - -1.854983 + - - -1.391381 + - 0.0 + - -0.656199 + - - -0.693341 + - 0.0 + - 0.533463 + - - -1.344901 + - 0.0 + - 1.696654 + - - 2.472792 + - 0.0 + - -0.627231 + - - 1.237633 + - 0.0 + - -2.789463 + - - -1.237633 + - 0.0 + - -2.789463 + - - -2.472792 + - 0.0 + - -0.627231 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index b855e50a06..f1b84c1438 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.223469276917067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000483 + - -1.060507 + - -0.003107 + - - -1.030616 + - -0.063828 + - -0.00137 + - - -0.000555 + - 1.073703 + - 0.000671 + - - 1.030613 + - -0.062825 + - -0.001356 + - - -1.660935 + - -0.131343 + - -0.892208 + - - -1.66099 + - -0.134502 + - 0.889184 + - - -0.000866 + - 1.699894 + - 0.889959 + - - -0.000855 + - 1.703085 + - -0.886361 + - - 1.661042 + - -0.132885 + - 0.889206 + - - 1.66101 + - -0.129727 + - -0.892185 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index eb7dcd8de3..5896903d56 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.447141557287402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.729518 + - -0.370292 + - -3.4e-05 + - - 4.0e-06 + - 0.842109 + - 2.0e-06 + - - -0.729567 + - -0.370258 + - 1.4e-05 + - - 1.264283 + - -0.590947 + - 0.918866 + - - 1.264223 + - -0.590929 + - -0.918973 + - - -1.264281 + - -0.590888 + - 0.918949 + - - -1.264342 + - -0.59087 + - -0.91889 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index 8f08b3a945..e32bdc8752 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.094518106969154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.249752 + - -0.116384 + - 0.0 + - - -0.026392 + - 0.037488 + - 0.0 + - - -1.191499 + - 0.001295 + - 0.0 + - - 2.127399 + - 0.497514 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index 5f23f57233..8533ec3db6 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c+1 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 197.42976436231206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.51315 + - - 0.0 + - 0.0 + - -0.585495 + - - 0.0 + - 0.0 + - 1.609925 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index b448f1d452..55c2cfaf4c 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.3341495554318 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -8.2e-05 + - -0.057023 + - - -0.035548 + - -0.941184 + - 0.195183 + - - 0.832745 + - 0.439649 + - 0.195365 + - - -0.797229 + - 0.501208 + - 0.195354 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index 87ebac386e..33d197ab90 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.513036038899902 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.087399 + - 0.0 + - 0.261554 + - - 0.0 + - 0.0 + - -0.589182 + - - -1.087399 + - 0.0 + - 0.261554 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index 0a3bbac0dc..35017bdc20 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p1 c+1 {1,S} {3,D} 3 O u0 p2 c0 {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.55220765124488 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.061844 + - 0.0 + - 0.212107 + - - 0.0 + - 0.0 + - -0.424213 + - - -1.061844 + - 0.0 + - 0.212107 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index 42feb345c5..c152cfadcc 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.4215652724605707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.496245 + - -0.307326 + - -0.119816 + - - 0.485672 + - 0.641654 + - 0.027193 + - - -1.035612 + - -0.123061 + - -0.002662 + - - 1.675362 + - -0.569835 + - 0.793599 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 629695925c..f911aff00f 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p1 c0 {1,S} {3,D} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.7640756372533355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2747 + - -0.464631 + - -2.0e-06 + - - 0.527742 + - 0.721866 + - 0.0 + - - -0.816382 + - 0.538827 + - 1.0e-06 + - - -1.160343 + - -0.588794 + - -1.0e-06 + - - 0.570759 + - -1.145616 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 00fe60b178..02775800e1 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 78.76120012983229 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.168091 + - -0.749329 + - 0.0 + - - 1.191446 + - 0.64578 + - 0.0 + - - 9.4e-05 + - 1.361961 + - 0.0 + - - -1.191357 + - 0.645945 + - 0.0 + - - -1.168196 + - -0.749167 + - 0.0 + - - -0.000108 + - -1.545717 + - 0.0 + - - 2.144526 + - -1.24437 + - 0.0 + - - 2.140701 + - 1.181641 + - 0.0 + - - 0.00017 + - 2.448326 + - 0.0 + - - -2.140538 + - 1.181939 + - 0.0 + - - -2.1447 + - -1.244072 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 8cf1e5831d..bf1d87c979 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.113861170612648 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.84507 + - 0.029251 + - 0.0 + - - 1.122978 + - 1.211519 + - 0.0 + - - -0.263607 + - 1.19063 + - 1.0e-06 + - - -0.935726 + - -0.02552 + - 2.0e-06 + - - -0.218668 + - -1.215886 + - 1.0e-06 + - - 1.164573 + - -1.18113 + - 0.0 + - - -2.291179 + - -0.109705 + - 3.0e-06 + - - 2.926679 + - 0.049117 + - -1.0e-06 + - - 1.63885 + - 2.163548 + - 0.0 + - - -0.823168 + - 2.120106 + - 2.0e-06 + - - -0.758558 + - -2.153577 + - 2.0e-06 + - - 1.717542 + - -2.112171 + - 0.0 + - - -2.669023 + - 0.771447 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 9266ddc978..82b13321eb 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -14,6 +14,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.663743712376174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.771989 + - 4.0e-06 + - 0.0 + - - 1.079158 + - 1.218963 + - 0.0 + - - -0.28818 + - 1.234888 + - 0.0 + - - -1.044718 + - -3.0e-06 + - 0.0 + - - -0.288173 + - -1.23489 + - 0.0 + - - 1.079165 + - -1.218959 + - 0.0 + - - -2.286575 + - -7.0e-06 + - 0.0 + - - 2.854484 + - 7.0e-06 + - 0.0 + - - 1.635775 + - 2.147721 + - 0.0 + - - -0.852448 + - 2.158534 + - 0.0 + - - -0.852436 + - -2.15854 + - 0.0 + - - 1.635787 + - -2.147713 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 73a602c3aa..cb3728b56e 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -13,6 +13,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 99.25409177707412 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.218871 + - -0.766832 + - 0.0 + - - 1.206163 + - 0.627717 + - 0.0 + - - 4.0e-06 + - 1.315062 + - 0.0 + - - -1.206159 + - 0.627724 + - 0.0 + - - -1.218875 + - -0.766825 + - 0.0 + - - -4.0e-06 + - -1.389162 + - 0.0 + - - 2.151303 + - -1.317232 + - 0.0 + - - 2.142613 + - 1.172505 + - 0.0 + - - 8.0e-06 + - 2.39752 + - 0.0 + - - -2.142606 + - 1.172518 + - 0.0 + - - -2.151311 + - -1.317219 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index ef23619536..1ddd592ee4 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.14109908648444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.246189 + - 0.262299 + - 0.024276 + - - 1.348839 + - 1.320696 + - -0.030858 + - - -0.012856 + - 1.081755 + - -0.063989 + - - -0.511057 + - -0.221945 + - -0.039111 + - - 0.402363 + - -1.273812 + - 0.007634 + - - 1.767564 + - -1.037382 + - 0.041815 + - - -1.950149 + - -0.528397 + - -0.061378 + - - -2.953457 + - 0.330448 + - 0.072043 + - - 3.311659 + - 0.452329 + - 0.04835 + - - 1.714995 + - 2.339516 + - -0.053038 + - - -0.69548 + - 1.920171 + - -0.119931 + - - 0.033988 + - -2.29325 + - 0.021242 + - - 2.457568 + - -1.870862 + - 0.080735 + - - -2.188428 + - -1.580402 + - -0.191271 + - - -3.980321 + - -0.008861 + - 0.040716 + - - -2.797625 + - 1.391855 + - 0.222662 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index bbc09bb4b3..91f174f496 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 288.2936722160315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.266208 + - -0.815944 + - 0.0 + - - 1.207375 + - 0.606658 + - 0.0 + - - 0.000123 + - 1.28721 + - 0.0 + - - -1.207256 + - 0.606884 + - 0.0 + - - -1.266356 + - -0.815706 + - 0.0 + - - -0.000108 + - -1.174291 + - 0.0 + - - 2.176851 + - -1.39656 + - 0.0 + - - 2.162582 + - 1.118667 + - 0.0 + - - 0.000225 + - 2.368325 + - 0.0 + - - -2.162366 + - 1.119073 + - 0.0 + - - -2.177108 + - -1.396151 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 892139ac49..0a5ff538ab 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.95598802336052 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.495414 + - - 0.0 + - 0.0 + - 1.665701 + - - -1.445571 + - 0.0 + - -0.479426 + - - 1.445571 + - 0.0 + - -0.479426 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 70d069b777..7574bc1dc7 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.5157226324321028 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.373542 + - -0.060496 + - 0.307555 + - - 0.800298 + - 1.173639 + - -0.205955 + - - -0.655515 + - 1.286087 + - 0.226757 + - - -1.447512 + - 0.063744 + - -0.231389 + - - -0.766032 + - -1.223499 + - 0.226724 + - - 0.69403 + - -1.239448 + - -0.205987 + - - 2.359814 + - -0.103927 + - 0.096233 + - - 0.845648 + - 1.223034 + - -1.309099 + - - 1.377271 + - 2.015116 + - 0.182285 + - - -1.092432 + - 2.201121 + - -0.179526 + - - -0.691453 + - 1.359014 + - 1.317412 + - - -2.472593 + - 0.108882 + - 0.142457 + - - -1.509321 + - 0.06648 + - -1.325664 + - - -1.281693 + - -2.096573 + - -0.179582 + - - -0.808243 + - -1.293013 + - 1.317377 + - - 1.194798 + - -2.128397 + - 0.182231 + - - 0.734863 + - -1.292609 + - -1.309131 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index b2f19c0f34..22482a665f 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 140.6933152252569 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117 + - -3.0e-06 + - -4.0e-06 + - - -0.200091 + - 0.0 + - -1.0e-06 + - - -1.479094 + - 3.0e-06 + - 1.0e-06 + - - 1.683433 + - 0.927207 + - -6.0e-06 + - - 1.683429 + - -0.927214 + - -6.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index 86f4a8f7d1..f63dc82876 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.40444182330475 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.981936 + - 0.03587 + - 0.063421 + - - 0.650409 + - 0.759736 + - -0.022344 + - - -0.540949 + - -0.172452 + - 0.133692 + - - -1.754256 + - 0.440081 + - 0.062696 + - - -0.433766 + - -1.365943 + - 0.307669 + - - 2.061299 + - -0.723897 + - -0.71327 + - - 2.088574 + - -0.467966 + - 1.023408 + - - 2.806087 + - 0.740608 + - -0.053376 + - - 0.552562 + - 1.277284 + - -0.981497 + - - 0.579724 + - 1.532336 + - 0.749339 + - - -2.581463 + - -0.120481 + - 0.158219 + - - -1.844827 + - 1.427403 + - -0.081232 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index e2c95f1428..58721ff151 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.37984324484666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.267722 + - -0.259869 + - -6.8e-05 + - - 0.0 + - 0.584768 + - -2.7e-05 + - - -1.267722 + - -0.259869 + - 8.5e-05 + - - 1.307616 + - -0.904467 + - -0.881503 + - - 1.307712 + - -0.904409 + - 0.881404 + - - 2.164296 + - 0.362304 + - -0.000138 + - - 5.2e-05 + - 1.241302 + - 0.874482 + - - -5.2e-05 + - 1.241229 + - -0.87459 + - - -2.164296 + - 0.362304 + - 0.000102 + - - -1.307712 + - -0.904483 + - -0.881334 + - - -1.307616 + - -0.904394 + - 0.881573 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 587208fdcd..c783e8375a 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.618311181176384 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.22831 + - -0.16217 + - -6.0e-06 + - - -0.13454 + - 0.451707 + - -2.0e-05 + - - -1.273917 + - -0.222194 + - 1.7e-05 + - - 1.174861 + - -1.251561 + - 4.2e-05 + - - 1.797544 + - 0.154659 + - 0.877684 + - - 1.797527 + - 0.154582 + - -0.877735 + - - -0.168906 + - 1.538168 + - -6.6e-05 + - - -2.231242 + - 0.283628 + - 4.0e-06 + - - -1.289881 + - -1.307017 + - 6.3e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index de5d0199a7..e3e33ebdca 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.349726705950104 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.433875 + - -0.502468 + - -2.0e-06 + - - 0.540568 + - 0.724312 + - -0.000229 + - - -0.931546 + - 0.421315 + - 0.00031 + - - -1.406378 + - -0.680294 + - 0.000875 + - - 1.246251 + - -1.119665 + - 0.878515 + - - 1.245749 + - -1.120355 + - -0.877927 + - - 2.484683 + - -0.212366 + - -0.000417 + - - 0.730483 + - 1.364871 + - -0.869538 + - - 0.730979 + - 1.365554 + - 0.868467 + - - -1.590756 + - 1.315472 + - 0.00015 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 6ad0215934..ea395b3739 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.22483762818437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.234226 + - -0.211792 + - 0.04755 + - - -0.079533 + - 0.560564 + - -0.002649 + - - -1.281206 + - -0.301277 + - 0.116129 + - - 1.322151 + - -0.766702 + - 0.984097 + - - 2.091245 + - 0.45915 + - -0.026224 + - - 1.295118 + - -0.929805 + - -0.772387 + - - -0.084035 + - 1.313661 + - 0.800302 + - - -0.133775 + - 1.143716 + - -0.929589 + - - -2.26778 + - 0.091473 + - -0.090309 + - - -1.206041 + - -1.308098 + - 0.506787 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index 50272630f4..dabd3321bc 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.360001578589097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.501473 + - 0.099457 + - 0.148287 + - - -0.149023 + - -0.044232 + - -0.483413 + - - 1.037693 + - 0.611826 + - 0.057016 + - - 0.823309 + - -0.777288 + - 0.244915 + - - -1.406421 + - 0.332243 + - 1.209418 + - - -2.070749 + - -0.826291 + - 0.048326 + - - -2.064799 + - 0.89886 + - -0.337309 + - - -0.150892 + - -0.268141 + - -1.548456 + - - 0.94394 + - 1.220177 + - 0.952745 + - - 1.863377 + - 0.870566 + - -0.599406 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 9dd2c6fd41..7059981b24 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.896024275237494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.237185 + - -9.6e-05 + - 0.000114 + - - -0.218229 + - -2.7e-05 + - 3.5e-05 + - - -1.415265 + - -6.0e-06 + - -2.3e-05 + - - 1.622493 + - -0.099963 + - 1.015779 + - - 1.62265 + - 0.929357 + - -0.421243 + - - 1.622536 + - -0.82979 + - -0.594124 + - - -2.478543 + - 8.0e-06 + - -8.0e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index 4f501e5005..10afa1c71a 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 138.1491519899701 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.264791 + - -0.027005 + - -0.038186 + - - 0.0 + - 1.0e-06 + - -0.038186 + - - -1.264791 + - 0.027006 + - -0.038186 + - - 2.327938 + - -0.049705 + - -0.038186 + - - -2.327938 + - 0.049707 + - -0.038186 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index e9616654fa..e2656378df 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.67790938277474 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.135445 + - 0.717486 + - 0.0 + - - 0.000245 + - 1.408587 + - 0.0 + - - -1.135217 + - 0.717904 + - 0.0 + - - -1.190385 + - -0.667826 + - 0.0 + - - -0.000265 + - -1.375581 + - 0.0 + - - 1.190136 + - -0.668317 + - 0.0 + - - 2.050297 + - 1.301325 + - 0.0 + - - -2.049868 + - 1.302054 + - 0.0 + - - -2.146026 + - -1.175152 + - 0.0 + - - -0.000493 + - -2.458441 + - 0.0 + - - 2.145658 + - -1.175884 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 671f3a8a7b..3fb7711eaf 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.2771654259014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001915 + - -1.16513 + - -0.346211 + - - -1.153726 + - -0.44692 + - 0.172113 + - - -0.775044 + - 1.020774 + - -0.057301 + - - 0.771814 + - 1.023281 + - -0.057242 + - - 1.155244 + - -0.443198 + - 0.172097 + - - 0.003489 + - -2.1391 + - -0.078256 + - - -2.063649 + - -0.739368 + - -0.353565 + - - -1.310934 + - -0.626554 + - 1.248071 + - - -1.156354 + - 1.36399 + - -1.018563 + - - -1.194302 + - 1.66778 + - 0.712697 + - - 1.188906 + - 1.671577 + - 0.712848 + - - 1.15209 + - 1.367819 + - -1.018439 + - - 1.313069 + - -0.622365 + - 1.248042 + - - 2.06609 + - -0.732682 + - -0.353622 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index c73ddd515c..6df7a108c8 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.95953764734445 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.274636 + - -0.589131 + - 0.617188 + - - -1.604397 + - 0.175001 + - -0.512244 + - - -0.088954 + - 1.026182 + - -0.013323 + - - 1.075527 + - -0.310134 + - -0.093536 + - - 2.468973 + - 0.079584 + - 0.331106 + - - 0.782321 + - -1.420512 + - -0.446529 + - - -3.193114 + - -1.056502 + - 0.255945 + - - -2.53055 + - 0.073081 + - 1.445099 + - - -1.618524 + - -1.375236 + - 0.989489 + - - -1.337078 + - -0.491044 + - -1.332077 + - - -2.25364 + - 0.957963 + - -0.905238 + - - 2.580175 + - 1.154388 + - 0.465611 + - - 3.175424 + - -0.278031 + - -0.417709 + - - 2.692081 + - -0.423946 + - 1.273235 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index 5a58236c71..156690c939 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.618566339239436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.611139 + - -1.282529 + - 0.754314 + - - 1.311758 + - -0.174462 + - -0.244566 + - - 2.506106 + - 0.743714 + - -0.470005 + - - -0.10049 + - 0.844922 + - 0.293128 + - - -1.465775 + - -0.187592 + - -0.168233 + - - -1.340189 + - -1.248692 + - -0.718612 + - - -2.808176 + - 0.392559 + - 0.201806 + - - 0.748829 + - -1.934649 + - 0.885188 + - - 2.444179 + - -1.889703 + - 0.391501 + - - 1.88963 + - -0.866711 + - 1.724782 + - - 0.997108 + - -0.616711 + - -1.190379 + - - 2.805465 + - 1.239602 + - 0.456108 + - - 3.355459 + - 0.1541 + - -0.820452 + - - 2.289807 + - 1.509664 + - -1.215056 + - - -3.247486 + - -0.233024 + - 0.980561 + - - -2.736429 + - 1.417025 + - 0.563611 + - - -3.459155 + - 0.350319 + - -0.671318 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index 218dae725c..a1cf4a4f65 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -180.41948000714382 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.679889 + - -0.200944 + - 0.477007 + - - -1.538329 + - -0.077959 + - -0.216312 + - - -1.260822 + - -0.789026 + - -1.142315 + - - -0.69708 + - 1.063648 + - 0.293106 + - - 0.696433 + - 1.061424 + - -0.3019 + - - 1.53798 + - -0.075808 + - 0.216726 + - - 1.260639 + - -0.779451 + - 1.148433 + - - 2.67959 + - -0.204082 + - -0.47555 + - - -3.168051 + - -0.938443 + - 0.090904 + - - -1.21961 + - 1.988733 + - 0.038119 + - - -0.664858 + - 1.008099 + - 1.381195 + - - 1.218723 + - 1.988678 + - -0.054406 + - - 0.664219 + - 0.997071 + - -1.389505 + - - 3.167933 + - -0.938313 + - -0.083494 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index 81888ed53e..fca87a1495 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.5836367483752 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.956456 + - -0.202531 + - 8.6e-05 + - - 1.870365 + - 0.16411 + - 8.5e-05 + - - 0.479175 + - 0.601769 + - 8.4e-05 + - - -0.479173 + - -0.601765 + - 8.4e-05 + - - -1.870363 + - -0.164106 + - 8.5e-05 + - - -2.956454 + - 0.202536 + - 8.6e-05 + - - 0.306119 + - 1.223824 + - -0.879087 + - - 0.306118 + - 1.223824 + - 0.879255 + - - -0.306116 + - -1.22382 + - 0.879255 + - - -0.306117 + - -1.22382 + - -0.879087 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 9af420fd47..18ec86506c 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.304096768692666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.07927 + - - 0.0 + - 0.0 + - -1.263641 + isotopes: + - 32 + - 1 + symbols: + - S + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index 4ae6dcf427..c16594889d 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 F u0 p3 c0 {1,S} 7 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -282.16391484838374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.545625 + - -1.228401 + - 0.802313 + - - -1.438292 + - 0.616999 + - -0.033479 + - - 0.289987 + - 0.748807 + - 1.343677 + - - 1.438292 + - -0.616999 + - 0.033479 + - - -0.289987 + - -0.748807 + - -1.343677 + - - 0.545625 + - 1.228401 + - -0.802313 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index 4855519632..ae17d94756 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.04521852129806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.228898 + - 0.0 + - 0.362307 + - - 0.0 + - 0.0 + - -0.362812 + - - -1.228898 + - 0.0 + - 0.362307 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 112fd27fab..945c0b7c15 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.056294529554413 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.491808 + - - 0.0 + - 0.0 + - -0.985004 + isotopes: + - 32 + - 16 + symbols: + - S + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index fc0bdeb9f7..7dd5818885 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,D} 4 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.61306560721897 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -3.5e-05 + - - 0.0 + - 0.0 + - -1.41561 + - - -1.225934 + - 0.0 + - 0.707795 + - - 1.225934 + - 0.0 + - 0.707795 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index b8a47dde22..020ab613c6 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -160.58494246585497 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.035807 + - -0.65841 + - 0.83184 + - - -1.0e-06 + - 6.0e-06 + - -0.1595 + - - -0.631018 + - 1.07492 + - -0.825192 + - - 1.035818 + - 0.658338 + - 0.831883 + - - 0.631008 + - -1.074849 + - -0.825293 + - - -1.681842 + - 0.003443 + - 1.105975 + - - 1.681856 + - -0.003539 + - 1.105956 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 5d51c373f9..4f3d42149d 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 O u0 p2 c0 {3,D} 5 O u0 p2 c0 {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.87132400134928 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-06 + - -1.174781 + - -1.241112 + - - -1.0e-06 + - -0.501705 + - 0.0 + - - -1.552309 + - 0.788844 + - 1.0e-06 + - - 1.552311 + - 0.78884 + - 2.0e-06 + - - -2.0e-06 + - -1.174786 + - 1.241108 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index 2e1e7ea5da..5e32e0b78f 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 Cl u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.905807420371953 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4e-05 + - 4.6e-05 + - 2.6e-05 + - - 0.613375 + - -1.200282 + - 1.146279 + - - -1.366756 + - 0.86102 + - 0.722438 + - - 1.284061 + - 1.153396 + - -0.389855 + - - -0.530735 + - -0.813868 + - -1.478756 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index c733797346..63430f9267 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 C u0 p0 c0 {1,S} {2,S} {6,D} 6 C u0 p0 c0 {3,S} {4,S} {5,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -152.28348874160983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659364 + - 9.0e-06 + - 0.0 + - - -0.659342 + - 8.0e-06 + - 0.0 + - - -1.381326 + - -1.094491 + - 0.0 + - - -1.381304 + - 1.094529 + - 0.0 + - - 1.381326 + - -1.094512 + - 0.0 + - - 1.381348 + - 1.094508 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 8bea66f7a7..5b902001f3 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -219.88576261978244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-06 + - 1.0e-05 + - -3.0e-06 + - - -0.163014 + - 0.273387 + - -1.279586 + - - -0.925059 + - 0.622546 + - 0.70382 + - - -0.105528 + - -1.300774 + - 0.18839 + - - 1.193609 + - 0.404829 + - 0.38739 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 3291ad4147..5fccebced3 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.1197302705512175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.261339 + - -0.127816 + - 0.219099 + - - -0.87583 + - -0.222473 + - -0.395312 + - - -0.034094 + - -1.377148 + - 0.139196 + - - 1.419435 + - -1.057457 + - -0.178186 + - - 1.656481 + - 0.374781 + - 0.291569 + - - 0.119197 + - 1.286765 + - -0.071251 + - - -2.832037 + - -1.033558 + - -0.001648 + - - -2.194698 + - -0.013431 + - 1.302429 + - - -2.817631 + - 0.722291 + - -0.177952 + - - -0.969785 + - -0.320749 + - -1.479223 + - - -0.169973 + - -1.449964 + - 1.222833 + - - -0.355556 + - -2.324602 + - -0.299318 + - - 2.110607 + - -1.74974 + - 0.306142 + - - 1.5839 + - -1.123903 + - -1.256584 + - - 2.489333 + - 0.850181 + - -0.223984 + - - 1.849156 + - 0.408013 + - 1.36435 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index 4fa47307db..ac848e8955 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.30109985962734 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.172829 + - -0.764705 + - 0.201578 + - - 1.247979 + - 0.694902 + - -0.222975 + - - -0.003354 + - 1.440874 + - 0.233651 + - - -1.251223 + - 0.689093 + - -0.222919 + - - -1.169268 + - -0.770148 + - 0.201631 + - - 0.003222 + - -1.392373 + - -0.275253 + - - 2.011337 + - -1.336769 + - -0.196322 + - - 1.206331 + - -0.832935 + - 1.300723 + - - 2.149958 + - 1.150647 + - 0.192486 + - - 1.329117 + - 0.740749 + - -1.31284 + - - -0.00574 + - 2.463916 + - -0.147178 + - - -0.003487 + - 1.508752 + - 1.327337 + - - -2.155294 + - 1.140637 + - 0.192582 + - - -1.332623 + - 0.734561 + - -1.312781 + - - -2.005126 + - -1.346105 + - -0.196229 + - - -1.202402 + - -0.838531 + - 1.300778 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index 5d074cfa89..f06610a5be 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.8918869763263757 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.708559 + - 2.7e-05 + - -0.16386 + - - 0.97894 + - 1.274217 + - 0.255728 + - - -0.423448 + - 1.366012 + - -0.331732 + - - -1.493359 + - -2.1e-05 + - 0.182376 + - - -0.423408 + - -1.366019 + - -0.331741 + - - 0.978978 + - -1.274187 + - 0.255719 + - - 2.714824 + - 4.0e-05 + - 0.260608 + - - 1.830399 + - 3.2e-05 + - -1.253274 + - - 0.91282 + - 1.317528 + - 1.346478 + - - 1.554385 + - 2.146543 + - -0.06744 + - - -0.378159 + - 1.389348 + - -1.424226 + - - -0.92686 + - 2.275978 + - -0.004167 + - - -0.926793 + - -2.276003 + - -0.004181 + - - -0.378118 + - -1.389348 + - -1.424235 + - - 0.912858 + - -1.317507 + - 1.34647 + - - 1.554448 + - -2.146494 + - -0.067455 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index 63ae3644e5..b4498ec425 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.8822808808148586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.466698 + - 0.194603 + - 0.048669 + - - -1.012114 + - 0.006047 + - -0.356076 + - - -0.121771 + - 1.165143 + - 0.089541 + - - 1.597461 + - 0.565197 + - 0.025871 + - - 1.113211 + - -1.191963 + - -0.106014 + - - -0.370282 + - -1.248101 + - 0.231642 + - - -2.561067 + - 0.249635 + - 1.136267 + - - -2.878863 + - 1.114038 + - -0.371087 + - - -3.081354 + - -0.637269 + - -0.300169 + - - -0.952251 + - -0.064411 + - -1.447489 + - - -0.22522 + - 2.035366 + - -0.557678 + - - -0.366966 + - 1.463362 + - 1.111086 + - - 1.298322 + - -1.539095 + - -1.122974 + - - 1.720228 + - -1.783739 + - 0.577041 + - - -0.506282 + - -1.245031 + - 1.317562 + - - -0.830269 + - -2.159261 + - -0.157297 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index 0e92e597f8..a317848818 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.55555413343617 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.003279 + - -1.240519 + - -0.005158 + - - -1.159145 + - -0.426111 + - 0.127389 + - - -0.726803 + - 0.992091 + - -0.226532 + - - 0.730773 + - 0.987445 + - 0.228045 + - - 1.156421 + - -0.430886 + - -0.133395 + - - -1.524283 + - -0.478528 + - 1.160277 + - - -1.939615 + - -0.812814 + - -0.530916 + - - -1.333595 + - 1.751583 + - 0.265095 + - - -0.786735 + - 1.151083 + - -1.305413 + - - 1.34115 + - 1.74666 + - -0.259557 + - - 0.791441 + - 1.140432 + - 1.307752 + - - 1.935045 + - -0.824753 + - 0.522844 + - - 1.521324 + - -0.479548 + - -1.166549 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 56c2602efd..1506c974ff 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.2984655523529265 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.273849 + - -0.711067 + - 0.274167 + - - 1.273885 + - 0.711062 + - -0.274132 + - - -0.057851 + - 1.330544 + - 0.134781 + - - -1.301483 + - 1.6e-05 + - -0.000103 + - - -0.057857 + - -1.33053 + - -0.134873 + - - 1.34854 + - -0.684217 + - 1.364258 + - - 2.113325 + - -1.29799 + - -0.103049 + - - 2.113334 + - 1.297972 + - 0.103163 + - - 1.34868 + - 0.684211 + - -1.364216 + - - -0.024507 + - 1.68799 + - 1.164494 + - - -0.347832 + - 2.158395 + - -0.510134 + - - -0.347911 + - -2.158378 + - 0.510013 + - - -0.024422 + - -1.687974 + - -1.164583 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index e9be6e38c6..216a467451 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.634873783714873 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.408954 + - -0.215113 + - 0.35824 + - - 1.151874 + - 0.430964 + - 0.044853 + - - 1.29524 + - 1.661847 + - -0.714207 + - - 9.0e-06 + - -0.303282 + - -8.0e-05 + - - 2.0e-05 + - -1.970888 + - -0.000213 + - - -1.151865 + - 0.430957 + - -0.044897 + - - -2.408937 + - -0.215087 + - -0.358387 + - - -1.295247 + - 1.661717 + - 0.714359 + - - 3.114218 + - 0.551324 + - 0.684621 + - - 2.823745 + - -0.738187 + - -0.509702 + - - 2.268725 + - -0.941258 + - 1.154167 + - - 2.086728 + - 1.535796 + - -1.4586 + - - 1.56159 + - 2.505819 + - -0.071899 + - - 0.373512 + - 1.895563 + - -1.239373 + - - -2.823721 + - -0.738304 + - 0.509472 + - - -3.114211 + - 0.551394 + - -0.684645 + - - -2.268699 + - -0.941102 + - -1.154429 + - - -0.373521 + - 1.895361 + - 1.239562 + - - -2.086733 + - 1.535537 + - 1.458733 + - - -1.561607 + - 2.505788 + - 0.072185 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index 05cc676822..cf0e19ed0c 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.678919354765096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086659 + - -0.03272 + - 0.0 + - - -0.336342 + - 0.12648 + - -1.144333 + - - -1.325835 + - -0.147637 + - 0.0 + - - -0.336342 + - 0.12648 + - 1.144333 + - - -0.406978 + - 1.136476 + - -1.547021 + - - -0.335798 + - -0.590947 + - -1.961977 + - - -1.631215 + - -1.193628 + - 0.0 + - - -2.222223 + - 0.473836 + - 0.0 + - - -0.406978 + - 1.136476 + - 1.547021 + - - -0.335798 + - -0.590947 + - 1.961977 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 743de519ba..507e394ed4 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.43492091749398 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.79877 + - -0.738804 + - -4.5e-05 + - - 0.798983 + - 0.738622 + - -2.3e-05 + - - -0.85215 + - 0.000148 + - 0.000129 + - - 1.079147 + - -1.248485 + - 0.912916 + - - 1.078968 + - -1.248457 + - -0.913077 + - - 1.079329 + - 1.248222 + - -0.913039 + - - 1.079508 + - 1.248194 + - 0.912954 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index 472abe460c..1cd46f8015 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.25253804500108 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.181182 + - 1.0e-06 + - 0.0 + - - -0.003238 + - 1.229202 + - 0.0 + - - -1.261031 + - 0.709813 + - 0.0 + - - -1.261029 + - -0.709816 + - 0.0 + - - -0.003236 + - -1.229202 + - 0.0 + - - 0.286092 + - 2.267621 + - 0.0 + - - -2.155544 + - 1.315818 + - 0.0 + - - -2.155542 + - -1.315822 + - 0.0 + - - 0.286095 + - -2.267621 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index db28c22921..b07d4c5362 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.619360365136263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.041405 + - -1.141831 + - 0.039666 + - - -0.313758 + - 1.0e-06 + - -3.0e-06 + - - -1.041423 + - 1.141821 + - -0.039676 + - - 1.346106 + - 1.3e-05 + - 3.0e-06 + - - -2.007218 + - -1.14794 + - -0.237865 + - - -0.527333 + - -1.998869 + - -0.049742 + - - -2.007239 + - 1.147914 + - 0.237846 + - - -0.527366 + - 1.998867 + - 0.049734 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index 39432d15aa..6779e87457 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.51815169921199 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.892049 + - 0.005809 + - 0.011078 + - - 1.190419 + - 1.199085 + - -0.068022 + - - -0.195777 + - 1.192382 + - -0.08221 + - - -0.907511 + - -0.001556 + - -0.016349 + - - -0.190943 + - -1.191917 + - 0.059244 + - - 1.195354 + - -1.191234 + - 0.07378 + - - -2.411145 + - -0.003278 + - 0.001051 + - - 2.974586 + - 0.008546 + - 0.019643 + - - 1.724277 + - 2.139795 + - -0.122249 + - - -0.735689 + - 2.130366 + - -0.147925 + - - -0.72697 + - -2.133295 + - 0.105028 + - - 1.733036 + - -2.129583 + - 0.13102 + - - -2.815258 + - 0.843552 + - -0.554689 + - - -2.811924 + - -0.919272 + - -0.434285 + - - -2.786161 + - 0.066101 + - 1.025358 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 29310ca70a..4cad05d5aa 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 Cl u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.999157546541518 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.9e-05 + - 0.000112 + - -0.24657 + - - 0.084465 + - -1.681234 + - 0.030288 + - - -1.498332 + - 0.767612 + - 0.030401 + - - 1.413852 + - 0.913881 + - 0.030394 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index eb17a215c1..fd2a4fbbf6 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 F u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.56025846306052 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - -1.8e-05 + - 0.323057 + - - 1.094377 + - -0.610969 + - -0.071415 + - - -0.018095 + - 1.253246 + - -0.071397 + - - -1.076273 + - -0.642267 + - -0.071392 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index 4e3028c5a1..8dca91fe3d 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.5255509503811708 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.734351 + - 1.167756 + - -0.063576 + - - 4.3e-05 + - 7.4e-05 + - 0.36946 + - - -1.378335 + - 0.052037 + - -0.06369 + - - 0.644201 + - -1.219715 + - -0.063377 + - - 0.258166 + - 2.070903 + - 0.321873 + - - 1.754421 + - 1.130322 + - 0.322457 + - - 0.787827 + - 1.252126 + - -1.164521 + - - -1.922507 + - -0.811623 + - 0.32222 + - - -1.478088 + - 0.05555 + - -1.16464 + - - -1.855911 + - 0.954427 + - 0.321814 + - - 0.690977 + - -1.308184 + - -1.164297 + - - 0.101467 + - -2.08434 + - 0.322385 + - - 1.664266 + - -1.259107 + - 0.322465 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index a2698411a2..a318b3f4b1 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.022198703814935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.950609 + - -0.816004 + - -0.382454 + - - -0.734538 + - 0.023948 + - -0.666694 + - - 0.584532 + - -0.206941 + - -0.030627 + - - -0.253269 + - 1.33563 + - 0.506312 + - - 0.741241 + - -1.291907 + - 1.008833 + - - 1.811685 + - -0.016118 + - -0.892537 + - - -2.853711 + - -0.286119 + - -0.686598 + - - -2.043804 + - -1.054196 + - 0.675463 + - - -1.901288 + - -1.750771 + - -0.947947 + - - -0.675722 + - 0.362267 + - -1.697387 + - - 1.622148 + - -1.097745 + - 1.622416 + - - 0.881828 + - -2.259312 + - 0.517149 + - - -0.119073 + - -1.358924 + - 1.670462 + - - 1.660863 + - 0.774337 + - -1.626923 + - - 2.676176 + - 0.246335 + - -0.280614 + - - 2.04258 + - -0.946354 + - -1.42047 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 069a46aac1..9a91b878d4 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.350833981385623 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.126857 + - -0.238854 + - 0.114084 + - - 1.0e-06 + - 0.587434 + - 1.0e-05 + - - -1.126851 + - -0.238856 + - -0.11409 + - - 1.312549 + - -0.468537 + - -0.805947 + - - -1.312542 + - -0.468568 + - 0.805934 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index dd2b050beb..3553ec6cfa 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u1 p2 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.763238983149204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.138756 + - -0.112677 + - -5.0e-06 + - - -0.159838 + - 0.535203 + - 5.0e-06 + - - -1.093947 + - -0.291899 + - -3.0e-06 + - - 0.869915 + - -1.045745 + - -5.0e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index 07d0004238..9fae8e886c 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 O u0 p2 c0 {4,D} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.656482500209997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.175386 + - -0.169951 + - 0.0 + - - -0.100136 + - 0.349175 + - 0.0 + - - -1.218733 + - -0.225935 + - 0.0 + - - 2.032414 + - 0.496108 + - 0.0 + - - 1.34763 + - -1.243239 + - 0.0 + - - -0.105821 + - 1.476971 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index a0678198c7..425233d303 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.55565198392739 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.162697 + - -0.171089 + - 0.0 + - - -0.136622 + - 0.405172 + - 0.0 + - - -1.163182 + - -0.263586 + - 0.0 + - - 2.049142 + - 0.44967 + - 0.0 + - - 1.263802 + - -1.248674 + - 0.0 + - - -0.193174 + - 1.508159 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index eb2e61e660..e176251aaf 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.88578732812445 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.572192 + - -0.027935 + - 0.0 + - - -0.758915 + - 0.198002 + - 0.0 + - - 1.296325 + - 0.800395 + - 0.0 + - - 1.073947 + - -1.015516 + - 0.0 + - - -1.268561 + - -0.798736 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index 8b78d2ab4f..46504e17a8 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.67291807545492 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.093018 + - -0.314148 + - 0.0 + - - 1.074941 + - 0.52157 + - 0.0 + - - -0.727707 + - -0.036634 + - 0.0 + - - 1.963878 + - -1.388204 + - 0.0 + - - 3.102571 + - 0.07791 + - 0.0 + - - 1.178063 + - 1.597125 + - 0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index 70d42562db..ea9fa89c74 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.663232534210222 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.643205 + - -0.276389 + - 0.000108 + - - 0.578543 + - 0.500148 + - 8.3e-05 + - - -1.041934 + - -0.106299 + - -0.000238 + - - 1.569588 + - -1.355551 + - -7.3e-05 + - - 2.627981 + - 0.172034 + - 0.000315 + - - 0.622654 + - 1.580231 + - 0.00026 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index b2ef83e497..c6043be935 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.549996402817268 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.143848 + - 0.211966 + - 0.204878 + - - -0.928062 + - 0.208362 + - -0.309152 + - - -0.037981 + - -0.788257 + - -0.039899 + - - 1.282164 + - -0.478733 + - 0.008402 + - - 1.819454 + - 0.724957 + - 0.141773 + - - -2.847116 + - 0.975966 + - -0.091825 + - - -2.460582 + - -0.545067 + - 0.909457 + - - -0.573208 + - 0.955132 + - -1.013407 + - - 1.879128 + - -1.378928 + - -0.061299 + - - 2.895393 + - 0.815281 + - 0.158997 + - - 1.232075 + - 1.625275 + - 0.256124 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index f600bc5ba9..6a04e0b576 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.918970628405482 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.171872 + - -0.200675 + - 0.0 + - - 0.018213 + - 0.430796 + - 0.0 + - - -1.151777 + - -0.21738 + - 0.0 + - - 1.226195 + - -1.280617 + - 0.0 + - - 2.086927 + - 0.372792 + - 0.0 + - - -0.11415 + - 1.505865 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index a85a5f8777..27751ed110 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.8370170638712 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.584216 + - -0.029348 + - 0.0 + - - -0.704147 + - 0.147434 + - 0.0 + - - 1.281256 + - 0.804133 + - 0.0 + - - 1.024975 + - -1.02761 + - 0.0 + - - -1.59684 + - -0.459915 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index ee768ea34d..324e5f4269 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 102.82727712513056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.816475 + - -7.0e-06 + - 0.0 + - - -0.472911 + - 3.0e-06 + - 0.0 + - - -1.019642 + - 0.939378 + - 0.0 + - - -1.019662 + - -0.93936 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index a70a440b2f..1978f97e35 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.87391906529317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1133 + - - -0.761884 + - 0.0 + - -0.466776 + - - 0.761884 + - 0.0 + - -0.466776 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index b91565d40e..292a8ca3a4 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.391034115004752 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.660782 + - 0.0 + - 0.958009 + - - -1.645862 + - 0.0 + - -0.444909 + - - 0.660782 + - 0.0 + - 0.958009 + - - 1.645862 + - 0.0 + - -0.444909 + - - -1.207426 + - 0.0 + - 1.889948 + - - 1.207426 + - 0.0 + - 1.889948 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index aa50ee37a1..227112a106 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.801493144670438 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.66105 + - -1.298735 + - -0.05579 + - - -0.661162 + - -1.298684 + - 0.055727 + - - -1.488657 + - -0.045921 + - 0.107686 + - - -0.691442 + - 1.183592 + - -0.321665 + - - 0.69153 + - 1.183521 + - 0.321719 + - - 1.488646 + - -0.046036 + - -0.107691 + - - 1.190358 + - -2.244488 + - -0.111387 + - - -1.190546 + - -2.244398 + - 0.11128 + - - -2.371492 + - -0.164732 + - -0.526381 + - - -1.8709 + - 0.091101 + - 1.126248 + - - -1.236137 + - 2.094445 + - -0.065321 + - - -0.57798 + - 1.176523 + - -1.410495 + - - 0.578067 + - 1.17641 + - 1.410549 + - - 1.236298 + - 2.094343 + - 0.065418 + - - 1.8709 + - 0.091003 + - -1.126246 + - - 2.371471 + - -0.164947 + - 0.526371 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index c2bd2314a3..132f29d527 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.277834078588313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.942621 + - 1.103951 + - -0.096871 + - - -8.8e-05 + - -5.8e-05 + - 0.37279 + - - 1.427327 + - 0.264212 + - -0.09671 + - - -0.484863 + - -1.368398 + - -0.096729 + - - -1.960578 + - 0.935887 + - 0.260939 + - - -0.61667 + - 2.082963 + - 0.260647 + - - -0.975076 + - 1.141682 + - -1.189689 + - - -0.000124 + - -1.3e-05 + - 1.468243 + - - 2.112208 + - -0.507538 + - 0.260874 + - - 1.790674 + - 1.229813 + - 0.261201 + - - 1.476399 + - 0.273482 + - -1.189523 + - - -1.495663 + - -1.575724 + - 0.260785 + - - 0.16976 + - -2.165828 + - 0.261188 + - - -0.501301 + - -1.415525 + - -1.189545 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index 70f5e9e58b..1834f8ab4c 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.7787706134231 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.26312 + - 0.677258 + - 0.102253 + - - 4.0e-06 + - -0.059038 + - -0.346808 + - - 1.26318 + - 0.677154 + - 0.102276 + - - -5.9e-05 + - -1.476214 + - 0.103457 + - - -1.281797 + - 1.695484 + - -0.291218 + - - -2.162426 + - 0.164414 + - -0.244169 + - - -1.306532 + - 0.73438 + - 1.192514 + - - 1.3e-05 + - -0.055492 + - -1.449754 + - - 1.281947 + - 1.695379 + - -0.291192 + - - 1.306579 + - 0.734269 + - 1.192538 + - - 2.16245 + - 0.164237 + - -0.244132 + - - -0.928082 + - -2.024443 + - 0.204828 + - - 0.92792 + - -2.024508 + - 0.204887 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index 21de6a8439..4e122b6cd2 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.728821835318243 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.080541 + - 0.039771 + - 0.103332 + - - 0.750205 + - 0.678794 + - -0.274883 + - - -0.481192 + - 0.001849 + - 0.332887 + - - -1.74227 + - 0.795132 + - 0.00295 + - - -0.627401 + - -1.448181 + - -0.121072 + - - 2.190029 + - -0.020544 + - 1.18912 + - - 2.917788 + - 0.623066 + - -0.283208 + - - 2.174049 + - -0.970998 + - -0.296841 + - - 0.757136 + - 1.727456 + - 0.037642 + - - 0.643594 + - 0.687013 + - -1.365769 + - - -0.35557 + - 0.003778 + - 1.422432 + - - -1.664654 + - 1.82752 + - 0.350435 + - - -2.62443 + - 0.348705 + - 0.466347 + - - -1.910006 + - 0.818521 + - -1.077753 + - - -0.706492 + - -1.502312 + - -1.211065 + - - -1.528029 + - -1.899229 + - 0.30035 + - - 0.221898 + - -2.060725 + - 0.184209 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index 80d3721298..72b9844bf1 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.397293244796654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.289356 + - -0.199251 + - -0.006141 + - - 0.0 + - 0.535756 + - -0.02624 + - - -1.289356 + - -0.199252 + - -0.00614 + - - 1.303742 + - -0.999563 + - -0.754212 + - - 2.138793 + - 0.457928 + - -0.194683 + - - 1.464296 + - -0.68703 + - 0.964675 + - - 0.0 + - 1.604824 + - 0.144526 + - - -1.464294 + - -0.687031 + - 0.964677 + - - -2.138793 + - 0.457928 + - -0.19468 + - - -1.303743 + - -0.999564 + - -0.75421 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index 7daa7f3dbc..18ac2ca24b 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.417172549040917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.948017 + - -0.119828 + - -1.0e-05 + - - 0.563255 + - 0.513436 + - -1.8e-05 + - - -0.563256 + - -0.513438 + - 1.8e-05 + - - -1.948017 + - 0.119826 + - 4.0e-06 + - - 2.090443 + - -0.749473 + - -0.881512 + - - 2.734277 + - 0.636838 + - -3.4e-05 + - - 2.090453 + - -0.749426 + - 0.881525 + - - 0.456276 + - 1.162671 + - 0.874988 + - - 0.456265 + - 1.162621 + - -0.875061 + - - -0.456274 + - -1.162676 + - -0.874987 + - - -0.456267 + - -1.162621 + - 0.875063 + - - -2.090445 + - 0.749477 + - 0.881502 + - - -2.734277 + - -0.63684 + - 3.2e-05 + - - -2.090453 + - 0.749418 + - -0.881535 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index 365d36b972..cb80addfe5 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.138067325114935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.877787 + - -0.133973 + - 0.012356 + - - 0.505464 + - 0.522181 + - -0.045781 + - - -0.638301 + - -0.486902 + - 0.02023 + - - -1.986745 + - 0.129276 + - -0.008338 + - - 2.00383 + - -0.698525 + - 0.939287 + - - 2.01547 + - -0.829103 + - -0.819252 + - - 2.6763 + - 0.607772 + - -0.037831 + - - 0.400907 + - 1.231786 + - 0.780645 + - - 0.412994 + - 1.106063 + - -0.965813 + - - -0.540139 + - -1.208232 + - -0.800649 + - - -0.522286 + - -1.089687 + - 0.93591 + - - -2.86731 + - -0.468621 + - -0.200717 + - - -2.127376 + - 1.166401 + - 0.268632 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index 1fb8550a6e..ddddd9c2f1 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -24,6 +24,135 @@ adjacency_list: | 22 H u0 p0 c0 {7,S} 23 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.51275296561107 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.814158 + - -0.35303 + - 3.1e-05 + - - 2.547848 + - 0.492767 + - -9.5e-05 + - - 1.273348 + - -0.342421 + - 2.6e-05 + - - 0.0 + - 0.49337 + - -8.8e-05 + - - -1.273347 + - -0.342422 + - 2.5e-05 + - - -2.547848 + - 0.492766 + - -7.6e-05 + - - -3.814157 + - -0.353031 + - 3.3e-05 + - - 3.854344 + - -0.997179 + - 0.881616 + - - 3.854345 + - -0.99744 + - -0.881363 + - - 4.710936 + - 0.268717 + - -6.0e-05 + - - 2.546145 + - 1.15057 + - 0.874846 + - - 2.546147 + - 1.150313 + - -0.875229 + - - 1.273959 + - -1.001694 + - -0.875387 + - - 1.273963 + - -1.001447 + - 0.875626 + - - 0.0 + - 1.152148 + - -0.875729 + - - 0.0 + - 1.152385 + - 0.875375 + - - -1.273956 + - -1.001459 + - 0.875617 + - - -1.273963 + - -1.001684 + - -0.875397 + - - -2.546143 + - 1.15055 + - 0.874879 + - - -2.546148 + - 1.150331 + - -0.875196 + - - -3.854348 + - -0.997418 + - -0.881378 + - - -3.854338 + - -0.997204 + - 0.881602 + - - -4.710935 + - 0.268715 + - -3.8e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index 5cc2d2d134..2121c00f27 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.46880646484813 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.199501 + - -0.208411 + - -1.2e-05 + - - 1.877887 + - 0.548052 + - -2.0e-05 + - - 0.663926 + - -0.372961 + - -1.4e-05 + - - -0.663927 + - 0.37295 + - -1.7e-05 + - - -1.877889 + - -0.548063 + - -1.5e-05 + - - -3.199502 + - 0.208401 + - -1.3e-05 + - - 4.051291 + - 0.47366 + - -1.9e-05 + - - 3.28402 + - -0.848407 + - -0.881492 + - - 3.28402 + - -0.848389 + - 0.88148 + - - 1.830898 + - 1.204058 + - -0.875045 + - - 1.830896 + - 1.204073 + - 0.874993 + - - 0.709986 + - -1.030516 + - -0.875537 + - - 0.709988 + - -1.030506 + - 0.875518 + - - -0.709988 + - 1.030498 + - -0.875546 + - - -0.709989 + - 1.030502 + - 0.875509 + - - -1.830898 + - -1.204077 + - 0.875004 + - - -1.8309 + - -1.204077 + - -0.875034 + - - -3.284021 + - 0.84839 + - -0.881498 + - - -3.284021 + - 0.848386 + - 0.881474 + - - -4.051293 + - -0.473669 + - -1.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index c7c1f2d229..a5e106f8d2 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -27,6 +27,150 @@ adjacency_list: | 25 H u0 p0 c0 {8,S} 26 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.514789073667046 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.46405 + - -0.256567 + - -1.3e-05 + - - 3.166061 + - 0.539756 + - -2.4e-05 + - - 1.924709 + - -0.34394 + - -1.8e-05 + - - 0.620137 + - 0.442161 + - -2.4e-05 + - - -0.620139 + - -0.442173 + - -2.4e-05 + - - -1.92471 + - 0.343928 + - -2.1e-05 + - - -3.166062 + - -0.539768 + - -2.9e-05 + - - -4.464051 + - 0.256555 + - -1.8e-05 + - - 5.336215 + - 0.399251 + - -1.8e-05 + - - 4.529029 + - -0.898844 + - -0.88149 + - - 4.529026 + - -0.898824 + - 0.881479 + - - 3.139023 + - 1.196873 + - -0.875064 + - - 3.139019 + - 1.196892 + - 0.875001 + - - 1.950714 + - -1.002573 + - 0.875499 + - - 1.950714 + - -1.002586 + - -0.875525 + - - 0.594721 + - 1.100572 + - -0.875542 + - - 0.594716 + - 1.100578 + - 0.875489 + - - -0.594721 + - -1.100587 + - -0.87554 + - - -0.594719 + - -1.100589 + - 0.87549 + - - -1.950714 + - 1.002573 + - -0.875529 + - - -1.950716 + - 1.002561 + - 0.875495 + - - -3.139022 + - -1.196904 + - 0.874996 + - - -3.139024 + - -1.196885 + - -0.875069 + - - -4.529029 + - 0.898834 + - -0.881494 + - - -4.529029 + - 0.89881 + - 0.881475 + - - -5.336216 + - -0.399262 + - -2.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index fd057e3b91..83dd94810a 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.456323370625608 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.540859 + - -0.324213 + - 2.0e-05 + - - 1.274416 + - 0.521427 + - -3.4e-05 + - - 0.0 + - -0.313707 + - 1.1e-05 + - - -1.274416 + - 0.521427 + - -3.3e-05 + - - -2.540859 + - -0.324213 + - 3.0e-06 + - - 3.43752 + - 0.29769 + - -1.8e-05 + - - 2.581154 + - -0.968536 + - -0.881423 + - - 2.581152 + - -0.968428 + - 0.881543 + - - 1.272717 + - 1.179052 + - -0.875132 + - - 1.272711 + - 1.179154 + - 0.874987 + - - 0.0 + - -0.973057 + - 0.875571 + - - 0.0 + - -0.973149 + - -0.87548 + - - -1.272717 + - 1.179144 + - 0.874996 + - - -1.272711 + - 1.179062 + - -0.875124 + - - -2.581152 + - -0.968519 + - -0.881453 + - - -2.581152 + - -0.968446 + - 0.881513 + - - -3.43752 + - 0.29769 + - -2.3e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index b240f5ed32..540c3019ec 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -22,6 +22,125 @@ adjacency_list: | 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.986960501317167 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.711232 + - 0.000206 + - -0.241437 + - - -2.222927 + - -0.000304 + - -0.560293 + - - -1.350514 + - 0.000902 + - 0.697563 + - - 0.120122 + - 0.000394 + - 0.379281 + - - 0.811706 + - -1.194378 + - 0.205772 + - - 2.155697 + - -1.198211 + - -0.134042 + - - 2.832944 + - -0.000645 + - -0.306994 + - - 2.155974 + - 1.197441 + - -0.136576 + - - 0.811982 + - 1.194637 + - 0.203245 + - - -4.31236 + - -0.000669 + - -1.151922 + - - -3.98765 + - -0.88085 + - 0.342533 + - - -3.987438 + - 0.882543 + - 0.340697 + - - -1.970316 + - 0.873612 + - -1.167455 + - - -1.970526 + - -0.875544 + - -1.165633 + - - -1.596345 + - 0.878771 + - 1.30203 + - - -1.596555 + - -0.875648 + - 1.303858 + - - 0.28929 + - -2.134924 + - 0.342452 + - - 2.676603 + - -2.139201 + - -0.260767 + - - 3.883259 + - -0.001044 + - -0.569455 + - - 2.677097 + - 2.13804 + - -0.265292 + - - 0.289783 + - 2.135591 + - 0.337935 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 26bdf0b229..05def9a706 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.3792599473117 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.247576 + - 1.389142 + - -0.5921 + - - 4.0e-06 + - 2.8e-05 + - -1.7e-05 + - - -0.740378 + - -0.865412 + - -1.021946 + - - 1.339809 + - -0.653133 + - 0.346108 + - - -0.846981 + - 0.129488 + - 1.267799 + - - -0.694879 + - 1.878987 + - -0.848818 + - - 0.776132 + - 2.029143 + - 0.118624 + - - 0.851501 + - 1.325539 + - -1.500569 + - - -0.930327 + - -1.865185 + - -0.623879 + - - -1.702757 + - -0.421009 + - -1.287263 + - - -0.156335 + - -0.974262 + - -1.939067 + - - 1.191621 + - -1.648563 + - 0.771844 + - - 1.965649 + - -0.757984 + - -0.543504 + - - 1.890434 + - -0.054227 + - 1.07564 + - - -1.811482 + - 0.593938 + - 1.048529 + - - -1.039128 + - -0.85023 + - 1.712008 + - - -0.340476 + - 0.744112 + - 2.015966 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index bce1701e72..a0f7c7c6c8 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.85418523243683 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.700013 + - -1.049054 + - 0.0 + - - -1.454038 + - 0.132398 + - 0.0 + - - -0.618306 + - 1.226992 + - 0.0 + - - 0.618324 + - 1.226996 + - 0.0 + - - 1.45405 + - 0.132404 + - 0.0 + - - 0.699993 + - -1.049041 + - 0.0 + - - -1.222117 + - -1.99865 + - 0.0 + - - -2.534689 + - 0.134317 + - 0.0 + - - 2.534699 + - 0.134379 + - 0.0 + - - 1.222098 + - -1.998646 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index 84bad52c7d..643263588b 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.625879777074747 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.929266 + - -0.165574 + - -0.048425 + - - 0.564507 + - 0.506263 + - 0.044424 + - - -0.576213 + - -0.446152 + - 0.029559 + - - -1.976005 + - 0.041423 + - -0.040852 + - - 2.019493 + - -0.736448 + - -0.974515 + - - 2.079686 + - -0.855872 + - 0.78442 + - - 2.73573 + - 0.568671 + - -0.024182 + - - 0.447926 + - 1.227135 + - -0.775635 + - - 0.524309 + - 1.11808 + - 0.960182 + - - -0.387251 + - -1.488653 + - 0.259368 + - - -2.683469 + - -0.769266 + - -0.217313 + - - -2.279962 + - 0.541619 + - 0.890833 + - - -2.100881 + - 0.782841 + - -0.837689 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index de7988f759..49b900fdfc 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.036301705456154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.697055 + - 1.304746 + - -0.014484 + - - 0.000206 + - -0.000144 + - 0.152811 + - - 1.47829 + - -0.048799 + - -0.019875 + - - -0.78147 + - -1.256026 + - -0.016417 + - - -1.693565 + - 1.290556 + - 0.433466 + - - -0.130832 + - 2.125381 + - 0.432567 + - - -0.833149 + - 1.558447 + - -1.07819 + - - 1.762088 + - -0.058062 + - -1.084642 + - - 1.965876 + - 0.821453 + - 0.426002 + - - 1.907534 + - -0.949344 + - 0.425845 + - - -1.774872 + - -1.176912 + - 0.431668 + - - -0.934012 + - -1.498516 + - -1.080508 + - - -0.270539 + - -2.112897 + - 0.429266 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index 9a38aa616a..ba440f6dab 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.337919104075696 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.952032 + - -0.079038 + - 4.1e-05 + - - 0.533232 + - 0.393305 + - 7.4e-05 + - - -0.533232 + - -0.393313 + - -2.1e-05 + - - -1.952033 + - 0.07903 + - 1.3e-05 + - - 2.008671 + - -1.168531 + - -7.7e-05 + - - 2.488714 + - 0.290237 + - 0.877975 + - - 2.488736 + - 0.290428 + - -0.8778 + - - 0.385143 + - 1.471478 + - 0.000187 + - - -0.385144 + - -1.471486 + - -0.000134 + - - -2.488716 + - -0.290246 + - -0.877921 + - - -2.488737 + - -0.290435 + - 0.877855 + - - -2.008672 + - 1.168523 + - 0.000129 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: From cd92d5677a182ca002958ae9fd1e045eeb61c9e0 Mon Sep 17 00:00:00 2001 From: Mark Payne Date: Wed, 27 May 2020 14:10:17 -0400 Subject: [PATCH 07/75] Add DLPNO-CCSD(T)-F12/cc-pVTZ-F12//wB97M-V/def2-TZVPD calculations TightPNO --- input/reference_sets/main/(E)-Diazene.yml | 34 +++++ .../main/(Methylamino)methyl.yml | 59 +++++++ .../main/(Methylthio)cyclopentane.yml | 109 +++++++++++++ .../main/(Methylthio)ethane.yml | 74 +++++++++ .../reference_sets/main/(R)-(-)-2-Butanol.yml | 89 +++++++++++ input/reference_sets/main/(Z)-2-Pentene.yml | 89 +++++++++++ .../main/1-(Methylthio)butane.yml | 104 +++++++++++++ input/reference_sets/main/1-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/1-Butene.yml | 74 +++++++++ input/reference_sets/main/1-Butyne.yml | 64 ++++++++ input/reference_sets/main/1-Hydroxyethyl.yml | 54 +++++++ .../main/1-Methyl-1H-Pyrrole.yml | 79 ++++++++++ .../main/1-Methylcyclopentene.yml | 94 ++++++++++++ input/reference_sets/main/1-Methylethenyl.yml | 54 +++++++ input/reference_sets/main/1-Pentanethiol.yml | 104 +++++++++++++ input/reference_sets/main/1-Pentanol.yml | 104 +++++++++++++ input/reference_sets/main/1-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/1-Propanol.yml | 74 +++++++++ input/reference_sets/main/1-Propenyl.yml | 54 +++++++ .../reference_sets/main/1-Propynyl anion.yml | 44 ++++++ input/reference_sets/main/1-Propynyl.yml | 44 ++++++ .../reference_sets/main/11-Dichloroethane.yml | 54 +++++++ .../reference_sets/main/11-Dichloroethene.yml | 44 ++++++ .../reference_sets/main/11-Difluoroethane.yml | 54 +++++++ .../reference_sets/main/11-Difluoroethene.yml | 44 ++++++ .../main/11-Dimethoxyethane.yml | 94 ++++++++++++ .../main/111-Trichloroethane.yml | 54 +++++++ input/reference_sets/main/12-Butadiene.yml | 64 ++++++++ .../reference_sets/main/12-Butanediamine.yml | 104 +++++++++++++ .../reference_sets/main/12-Diaminopropane.yml | 89 +++++++++++ .../reference_sets/main/12-Dichloroethane.yml | 54 +++++++ .../main/12-Difluoroacetylene.yml | 34 +++++ .../reference_sets/main/12-Difluoroethane.yml | 54 +++++++ .../main/12-Dimethoxyethane.yml | 94 ++++++++++++ .../reference_sets/main/12-Ethanedithiol.yml | 64 ++++++++ .../main/12-Propadienyl anion.yml | 44 ++++++ .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 64 ++++++++ input/reference_sets/main/13-Butadiyne.yml | 44 ++++++ .../main/13-Dithiane-2-thione.yml | 64 ++++++++ .../reference_sets/main/13-Propanedithiol.yml | 79 ++++++++++ input/reference_sets/main/135-Triazine.yml | 59 +++++++ input/reference_sets/main/135-Trioxane.yml | 74 +++++++++ .../reference_sets/main/14-Butanedithiol.yml | 94 ++++++++++++ .../main/14-Difluorobenzene.yml | 74 +++++++++ input/reference_sets/main/14-Dioxane.yml | 84 ++++++++++ input/reference_sets/main/15-Hexadiene.yml | 94 ++++++++++++ input/reference_sets/main/1H-124-Triazole.yml | 54 +++++++ input/reference_sets/main/1H-Imidazole.yml | 59 +++++++ input/reference_sets/main/1H-Pyrazole.yml | 59 +++++++ .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/2-Butyne.yml | 64 ++++++++ .../reference_sets/main/2-Butynedinitrile.yml | 44 ++++++ input/reference_sets/main/2-Chlorobutane.yml | 84 ++++++++++ input/reference_sets/main/2-Chloroethanol.yml | 59 +++++++ input/reference_sets/main/2-Hydroxyethyl.yml | 54 +++++++ .../reference_sets/main/2-Methoxypropane.yml | 89 +++++++++++ .../main/2-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-1-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-1-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 104 +++++++++++++ .../main/2-Methyl-2-(methylthio)propane.yml | 104 +++++++++++++ .../main/2-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-2-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-2-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-2H-tetrazole.yml | 64 ++++++++ .../main/2-Methylpropanamide.yml | 89 +++++++++++ .../reference_sets/main/2-Methylthiophene.yml | 74 +++++++++ input/reference_sets/main/2-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/2-Propanol.yml | 74 +++++++++ input/reference_sets/main/2-Propynyl.yml | 44 ++++++ input/reference_sets/main/2-Propynylidyne.yml | 34 +++++ .../main/22-Dimethyl-1-propanethiol.yml | 104 +++++++++++++ input/reference_sets/main/23-Butanedione.yml | 74 +++++++++ .../main/23-Dihydrothiophene.yml | 69 +++++++++ .../reference_sets/main/23-Dimethylbutane.yml | 114 ++++++++++++++ .../main/25-Dihydrothiophene.yml | 69 +++++++++ .../main/3-Ethylsulphinyl-1-propene.yml | 99 ++++++++++++ .../main/3-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanone.yml | 94 ++++++++++++ .../main/3-Methylenepentane.yml | 104 +++++++++++++ .../reference_sets/main/3-Methylisoxazole.yml | 69 +++++++++ .../reference_sets/main/3-Methylthiophene.yml | 74 +++++++++ .../main/34-Dihydro-2H-pyran.yml | 84 ++++++++++ .../main/4-Methylene-2-oxetanone.yml | 64 ++++++++ .../reference_sets/main/4-Methylthiazole.yml | 69 +++++++++ .../main/4-Thiazolecarbonitrile.yml | 59 +++++++ .../main/45-Dihydro-2-methyl-oxazole.yml | 79 ++++++++++ .../reference_sets/main/5-Methylisoxazole.yml | 69 +++++++++ input/reference_sets/main/Acetaldehyde.yml | 49 ++++++ input/reference_sets/main/Acetaldoxime.yml | 59 +++++++ input/reference_sets/main/Acetic acid.yml | 54 +++++++ input/reference_sets/main/Acetone.yml | 64 ++++++++ input/reference_sets/main/Acetonyl.yml | 59 +++++++ input/reference_sets/main/Acetyl chloride.yml | 49 ++++++ input/reference_sets/main/Acetyl.yml | 44 ++++++ input/reference_sets/main/Acetylene.yml | 34 +++++ input/reference_sets/main/Adamantane.yml | 144 ++++++++++++++++++ input/reference_sets/main/Allene.yml | 49 ++++++ input/reference_sets/main/Allyl.yml | 54 +++++++ input/reference_sets/main/Amidogen.yml | 29 ++++ input/reference_sets/main/Aminomethyl.yml | 44 ++++++ input/reference_sets/main/Aminomethylium.yml | 44 ++++++ input/reference_sets/main/Ammonia.yml | 34 +++++ input/reference_sets/main/Ammonium.yml | 39 +++++ input/reference_sets/main/Aniline.yml | 84 ++++++++++ input/reference_sets/main/Anisole.yml | 94 ++++++++++++ input/reference_sets/main/Azanide.yml | 29 ++++ input/reference_sets/main/Benzaldehyde.yml | 84 ++++++++++ input/reference_sets/main/Benzene.yml | 74 +++++++++ input/reference_sets/main/Benzenethiol.yml | 79 ++++++++++ input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 84 ++++++++++ .../main/Bicyclo1.1.0butane.yml | 64 ++++++++ input/reference_sets/main/Butanamide.yml | 89 +++++++++++ input/reference_sets/main/Carbon dioxide.yml | 29 ++++ .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 24 +++ input/reference_sets/main/Carbonic acid.yml | 44 ++++++ .../main/Carbonoxidesulfide.yml | 29 ++++ .../reference_sets/main/Chlorine fluoride.yml | 24 +++ .../reference_sets/main/Chlorine monoxide.yml | 24 +++ .../main/Chloro hypochlorite.yml | 29 ++++ input/reference_sets/main/Chloroacetylene.yml | 34 +++++ input/reference_sets/main/Chlorobenzene.yml | 74 +++++++++ .../reference_sets/main/Chlorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Chloroethane.yml | 54 +++++++ input/reference_sets/main/Chloroform.yml | 39 +++++ input/reference_sets/main/Chloroformyl.yml | 29 ++++ input/reference_sets/main/Chloromethane.yml | 39 +++++ input/reference_sets/main/Chloromethyl.yml | 34 +++++ input/reference_sets/main/Chloromethylene.yml | 29 ++++ .../main/Chlorooxy hypochlorite.yml | 34 +++++ .../main/Chlorotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Cyanato.yml | 29 ++++ input/reference_sets/main/Cyanic acid.yml | 34 +++++ input/reference_sets/main/Cyanic fluoride.yml | 29 ++++ input/reference_sets/main/Cyanide.yml | 24 +++ .../reference_sets/main/Cyanogen chloride.yml | 29 ++++ input/reference_sets/main/Cyanogen.yml | 34 +++++ input/reference_sets/main/Cyclobutane.yml | 74 +++++++++ input/reference_sets/main/Cyclobutene.yml | 64 ++++++++ input/reference_sets/main/Cyclobutylamine.yml | 84 ++++++++++ input/reference_sets/main/Cyclohexane.yml | 104 +++++++++++++ input/reference_sets/main/Cyclohexanone.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentadiene.yml | 69 +++++++++ .../reference_sets/main/Cyclopentanamine.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentane.yml | 89 +++++++++++ .../reference_sets/main/Cyclopentanethiol.yml | 94 ++++++++++++ input/reference_sets/main/Cyclopentene.yml | 79 ++++++++++ .../reference_sets/main/Cycloprop-1-enyl.yml | 44 ++++++ .../reference_sets/main/Cycloprop-2-enyl.yml | 44 ++++++ input/reference_sets/main/Cyclopropane.yml | 59 +++++++ .../main/Cyclopropanecarbonitrile.yml | 64 ++++++++ input/reference_sets/main/Cyclopropene.yml | 49 ++++++ .../main/Cyclopropenylidene.yml | 39 +++++ input/reference_sets/main/Diazenyl.yml | 29 ++++ input/reference_sets/main/Diazynium.yml | 29 ++++ input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 34 +++++ input/reference_sets/main/Dichloromethane.yml | 39 +++++ input/reference_sets/main/Dichloromethyl.yml | 34 +++++ .../reference_sets/main/Dichloromethylene.yml | 29 ++++ .../reference_sets/main/Diethyl sulfoxide.yml | 94 ++++++++++++ .../main/Diethylhydroxylamine.yml | 99 ++++++++++++ input/reference_sets/main/Difluorine.yml | 24 +++ .../main/Difluorodichloromethane.yml | 39 +++++ .../reference_sets/main/Difluorodioxidane.yml | 34 +++++ .../reference_sets/main/Difluoromethylene.yml | 29 ++++ .../reference_sets/main/Difluorophosgene.yml | 34 +++++ .../main/Dihydro-2-(3H)-thiophenone.yml | 74 +++++++++ .../main/Dihydro-3-(2H)-thiophenone.yml | 74 +++++++++ input/reference_sets/main/Dihydrogen.yml | 24 +++ .../reference_sets/main/Dimethoxymethane.yml | 79 ++++++++++ .../main/Dimethyl disulfide.yml | 64 ++++++++ .../main/Dimethyl ester sulfurous acid.yml | 74 +++++++++ input/reference_sets/main/Dimethyl ether.yml | 59 +++++++ .../reference_sets/main/Dimethyl sulfate.yml | 79 ++++++++++ .../reference_sets/main/Dimethyl sulfide.yml | 59 +++++++ .../main/Dimethyl sulfoxide.yml | 64 ++++++++ input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen dioxide.yml | 34 +++++ .../main/Dinitrogen pentoxide.yml | 49 ++++++ .../main/Dinitrogen tetraoxide.yml | 44 ++++++ .../main/Dinitrogen trioxide.yml | 39 +++++ input/reference_sets/main/Dinitrogen.yml | 24 +++ input/reference_sets/main/Dioxidanide.yml | 29 ++++ input/reference_sets/main/Dioxidanyl.yml | 29 ++++ input/reference_sets/main/Dioxirane.yml | 39 +++++ input/reference_sets/main/Dioxygen.yml | 24 +++ input/reference_sets/main/Dioxymethyl.yml | 39 +++++ .../reference_sets/main/Disulfur monoxide.yml | 29 ++++ input/reference_sets/main/Disulfur.yml | 24 +++ input/reference_sets/main/Ethane.yml | 54 +++++++ .../reference_sets/main/Ethanedithioamide.yml | 64 ++++++++ input/reference_sets/main/Ethanethiol.yml | 59 +++++++ input/reference_sets/main/Ethanol.yml | 59 +++++++ input/reference_sets/main/Ethenol.yml | 49 ++++++ input/reference_sets/main/Ethoxide.yml | 54 +++++++ input/reference_sets/main/Ethoxy.yml | 54 +++++++ .../main/Ethoxyacetonitrile.yml | 79 ++++++++++ input/reference_sets/main/Ethoxyethene.yml | 79 ++++++++++ input/reference_sets/main/Ethyl acetate.yml | 84 ++++++++++ .../main/Ethyl methyl sulfite.yml | 89 +++++++++++ .../main/Ethyl propyl sulfide.yml | 104 +++++++++++++ input/reference_sets/main/Ethyl.yml | 49 ++++++ input/reference_sets/main/Ethylbenzene.yml | 104 +++++++++++++ .../reference_sets/main/Ethylcyclobutane.yml | 104 +++++++++++++ input/reference_sets/main/Ethylene glycol.yml | 64 ++++++++ input/reference_sets/main/Ethylene.yml | 44 ++++++ input/reference_sets/main/Ethylenediamine.yml | 74 +++++++++ input/reference_sets/main/Ethylidene.yml | 44 ++++++ input/reference_sets/main/Ethylidyne.yml | 39 +++++ input/reference_sets/main/Ethynol anion.yml | 34 +++++ input/reference_sets/main/Fluoroacetylene.yml | 34 +++++ input/reference_sets/main/Fluorobenzene.yml | 74 +++++++++ .../reference_sets/main/Fluorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Fluoroethane.yml | 54 +++++++ input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 29 ++++ input/reference_sets/main/Fluoromethylene.yml | 29 ++++ .../reference_sets/main/Fluoromethylidyne.yml | 24 +++ input/reference_sets/main/Fluorooxidanyl.yml | 24 +++ .../main/Formaldehyde cation.yml | 34 +++++ input/reference_sets/main/Formaldehyde.yml | 34 +++++ input/reference_sets/main/Formate.yml | 34 +++++ input/reference_sets/main/Formic acid.yml | 39 +++++ input/reference_sets/main/Formyl anion.yml | 29 ++++ input/reference_sets/main/Formyl chloride.yml | 34 +++++ input/reference_sets/main/Formyl fluoride.yml | 34 +++++ input/reference_sets/main/Formyl.yml | 29 ++++ input/reference_sets/main/Formyloxidanyl.yml | 34 +++++ input/reference_sets/main/Fulminic acid.yml | 34 +++++ input/reference_sets/main/Fulvene.yml | 74 +++++++++ input/reference_sets/main/Furan.yml | 59 +++++++ input/reference_sets/main/Glyoxal.yml | 44 ++++++ input/reference_sets/main/Hydrazine.yml | 44 ++++++ .../main/Hydrazinecarbothioamide.yml | 64 ++++++++ input/reference_sets/main/Hydrazino.yml | 39 +++++ input/reference_sets/main/Hydrazoic acid.yml | 34 +++++ .../reference_sets/main/Hydrogen chloride.yml | 24 +++ .../reference_sets/main/Hydrogen cyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen fluoride.yml | 24 +++ .../main/Hydrogen isocyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen peroxide.yml | 34 +++++ .../reference_sets/main/Hydrogen sulfide.yml | 29 ++++ input/reference_sets/main/Hydroxide.yml | 24 +++ input/reference_sets/main/Hydroxyformyl.yml | 34 +++++ input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 39 +++++ input/reference_sets/main/Hydroxymethyl.yml | 39 +++++ .../reference_sets/main/Hydroxymethylene.yml | 34 +++++ .../reference_sets/main/Hydroxymethylium.yml | 39 +++++ .../main/Hydroxyoxomethylium.yml | 34 +++++ .../reference_sets/main/Hypochlorous acid.yml | 29 ++++ .../reference_sets/main/Hypoflorous acid.yml | 29 ++++ input/reference_sets/main/Hypofluorite.yml | 24 +++ input/reference_sets/main/Imidogen.yml | 24 +++ input/reference_sets/main/Iminomethyl.yml | 34 +++++ input/reference_sets/main/Isobutene.yml | 74 +++++++++ input/reference_sets/main/Isocyanic acid.yml | 34 +++++ .../reference_sets/main/Isofulminic acid.yml | 34 +++++ input/reference_sets/main/Isoprene.yml | 79 ++++++++++ input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 49 ++++++ .../main/Metadifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Methane.yml | 39 +++++ input/reference_sets/main/Methanethiol.yml | 44 ++++++ input/reference_sets/main/Methanide.yml | 34 +++++ input/reference_sets/main/Methanimine.yml | 39 +++++ input/reference_sets/main/Methanol.yml | 44 ++++++ input/reference_sets/main/Methoxide.yml | 39 +++++ input/reference_sets/main/Methoxy.yml | 39 +++++ .../main/Methoxyacetonitrile.yml | 64 ++++++++ input/reference_sets/main/Methyl fluoride.yml | 39 +++++ input/reference_sets/main/Methyl formate.yml | 54 +++++++ .../main/Methyl hydroperoxide.yml | 49 ++++++ input/reference_sets/main/Methyl nitrate.yml | 54 +++++++ input/reference_sets/main/Methyl nitrite.yml | 49 ++++++ .../main/Methyl propyl ether.yml | 89 +++++++++++ input/reference_sets/main/Methyl.yml | 34 +++++ .../main/Methylamidogen anion.yml | 44 ++++++ input/reference_sets/main/Methylamidogen.yml | 44 ++++++ input/reference_sets/main/Methylamine.yml | 49 ++++++ .../main/Methylcyclopentane.yml | 104 +++++++++++++ .../main/Methylene fluoride.yml | 39 +++++ input/reference_sets/main/Methylene.yml | 29 ++++ .../main/Methyleneamidogen anion.yml | 34 +++++ .../reference_sets/main/Methyleneamidogen.yml | 34 +++++ input/reference_sets/main/Methylidyne.yml | 24 +++ input/reference_sets/main/Methylium.yml | 34 +++++ .../main/Methylperoxy anion.yml | 44 ++++++ input/reference_sets/main/Methylperoxy.yml | 44 ++++++ input/reference_sets/main/Methylthiirane.yml | 64 ++++++++ input/reference_sets/main/Nitrate.yml | 34 +++++ input/reference_sets/main/Nitric acid.yml | 39 +++++ input/reference_sets/main/Nitric oxide.yml | 24 +++ input/reference_sets/main/Nitrilomethyl.yml | 24 +++ input/reference_sets/main/Nitrite.yml | 29 ++++ input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 29 ++++ input/reference_sets/main/Nitromethane.yml | 49 ++++++ input/reference_sets/main/Nitronium.yml | 29 ++++ input/reference_sets/main/Nitrooxidanyl.yml | 34 +++++ .../reference_sets/main/Nitrosyl chloride.yml | 29 ++++ .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 34 +++++ input/reference_sets/main/Nitrous oxide.yml | 29 ++++ input/reference_sets/main/Nitroxyl.yml | 34 +++++ input/reference_sets/main/Nitryl chloride.yml | 34 +++++ input/reference_sets/main/Octasulfur.yml | 54 +++++++ .../main/Orthodifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Oxetane.yml | 64 ++++++++ input/reference_sets/main/Oxirane.yml | 49 ++++++ input/reference_sets/main/Oxoethenyl.yml | 34 +++++ input/reference_sets/main/Oxomethylium.yml | 29 ++++ input/reference_sets/main/Oxonium.yml | 34 +++++ .../reference_sets/main/Oxygen difluoride.yml | 29 ++++ input/reference_sets/main/Ozone.yml | 29 ++++ .../main/Peroxyhypochlorous acid.yml | 34 +++++ .../main/Peroxynitrous acid.yml | 39 +++++ input/reference_sets/main/Phenide.yml | 69 +++++++++ input/reference_sets/main/Phenol.yml | 79 ++++++++++ input/reference_sets/main/Phenolate.yml | 74 +++++++++ input/reference_sets/main/Phenoxy.yml | 74 +++++++++ input/reference_sets/main/Phenyl.yml | 69 +++++++++ input/reference_sets/main/Phenylethene.yml | 94 ++++++++++++ input/reference_sets/main/Phenylium.yml | 69 +++++++++ input/reference_sets/main/Phosgene.yml | 34 +++++ input/reference_sets/main/Piperidine.yml | 99 ++++++++++++ .../reference_sets/main/Propadienylidene.yml | 39 +++++ input/reference_sets/main/Propanamide.yml | 74 +++++++++ input/reference_sets/main/Propane.yml | 69 +++++++++ input/reference_sets/main/Propene.yml | 59 +++++++ input/reference_sets/main/Propionaldehyde.yml | 64 ++++++++ input/reference_sets/main/Propyl.yml | 64 ++++++++ input/reference_sets/main/Propylene oxide.yml | 64 ++++++++ input/reference_sets/main/Propyne.yml | 49 ++++++ input/reference_sets/main/Propynylidene.yml | 39 +++++ input/reference_sets/main/Pyridine.yml | 69 +++++++++ input/reference_sets/main/Pyrrolidine.yml | 84 ++++++++++ .../main/S-Ethyl thioacetate.yml | 84 ++++++++++ .../main/S-Isopropyl thioacetate.yml | 99 ++++++++++++ input/reference_sets/main/Succinic acid.yml | 84 ++++++++++ input/reference_sets/main/Succinonitrile.yml | 64 ++++++++ input/reference_sets/main/Sulfanyl.yml | 24 +++ .../main/Sulfur Hexafluoride.yml | 49 ++++++ input/reference_sets/main/Sulfur dioxide.yml | 29 ++++ input/reference_sets/main/Sulfur monoxide.yml | 24 +++ input/reference_sets/main/Sulfur trioxide.yml | 34 +++++ input/reference_sets/main/Sulfuric acid.yml | 49 ++++++ .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 39 +++++ .../main/Tetrafluoroethylene.yml | 44 ++++++ .../main/Tetrafluoromethane.yml | 39 +++++ .../main/Tetrahydro-2-methylthiophene.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-pyran.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-thiopyran.yml | 94 ++++++++++++ .../main/Tetrahydro-3-methylthiophene.yml | 94 ++++++++++++ input/reference_sets/main/Tetrahydrofuran.yml | 79 ++++++++++ .../main/Tetrahydrothiophene.yml | 79 ++++++++++ .../main/Tetramethylthiourea.yml | 114 ++++++++++++++ input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thiirane.yml | 49 ++++++ input/reference_sets/main/Thioacetamide.yml | 59 +++++++ input/reference_sets/main/Thiophene.yml | 59 +++++++ input/reference_sets/main/Thiourea.yml | 54 +++++++ input/reference_sets/main/Toluene.yml | 89 +++++++++++ input/reference_sets/main/Trichloromethyl.yml | 34 +++++ input/reference_sets/main/Trifluoromethyl.yml | 34 +++++ input/reference_sets/main/Trimethylamine.yml | 79 ++++++++++ .../reference_sets/main/Trimethylthiirane.yml | 94 ++++++++++++ input/reference_sets/main/Trioxidane.yml | 39 +++++ input/reference_sets/main/Trioxidanyl.yml | 34 +++++ input/reference_sets/main/Vinoxide.yml | 44 ++++++ input/reference_sets/main/Vinoxy.yml | 44 ++++++ input/reference_sets/main/Vinyl anion.yml | 39 +++++ input/reference_sets/main/Vinyl chloride.yml | 44 ++++++ input/reference_sets/main/Vinyl ether.yml | 69 +++++++++ input/reference_sets/main/Vinyl fluoride.yml | 44 ++++++ input/reference_sets/main/Vinyl.yml | 39 +++++ input/reference_sets/main/Vinylidene.yml | 34 +++++ input/reference_sets/main/Water.yml | 29 ++++ .../main/cis-12-Dichloroethene.yml | 44 ++++++ input/reference_sets/main/cyclohexene.yml | 94 ++++++++++++ .../main/gammaButyrolactone.yml | 74 +++++++++ input/reference_sets/main/iso-Butane.yml | 84 ++++++++++ input/reference_sets/main/iso-Butyl.yml | 79 ++++++++++ input/reference_sets/main/iso-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/iso-Propyl.yml | 64 ++++++++ input/reference_sets/main/meta-Xylene.yml | 104 +++++++++++++ input/reference_sets/main/n-Butane.yml | 84 ++++++++++ input/reference_sets/main/n-Butyl.yml | 79 ++++++++++ input/reference_sets/main/n-Heptane.yml | 129 ++++++++++++++++ input/reference_sets/main/n-Hexane.yml | 114 ++++++++++++++ input/reference_sets/main/n-Octane.yml | 144 ++++++++++++++++++ input/reference_sets/main/n-Pentane.yml | 99 ++++++++++++ .../reference_sets/main/n-Propyl benzene.yml | 119 +++++++++++++++ input/reference_sets/main/neo-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/o-Benzyne.yml | 64 ++++++++ input/reference_sets/main/sec-Butyl.yml | 79 ++++++++++ input/reference_sets/main/t-Butyl.yml | 79 ++++++++++ input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 406 files changed, 23459 insertions(+) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 7a711b640e..0034b47e08 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.35547833813572 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1730442229 + - -0.6596028169 + - -0.0 + - - 0.5865048061 + - 0.1884634825 + - 0.0 + - - -0.5865048061 + - -0.1884634825 + - 0.0 + - - -1.1730442229 + - 0.6596028169 + - -0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index 9554bbe6b9..c23a53b46d 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.945589072995986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1838140816 + - -0.1872417005 + - -0.0320270848 + - - -0.0934385042 + - 0.4746567349 + - 0.1276855821 + - - -1.2477529659 + - -0.2520396478 + - -0.075347621 + - - 1.3625336034 + - -0.5222112089 + - -1.0603757763 + - - 1.2168325627 + - -1.061499438 + - 0.6192905411 + - - 1.9869267232 + - 0.4846724903 + - 0.266153164 + - - -0.1191367086 + - 1.4200348882 + - -0.2194129818 + - - -2.1826033478 + - 0.2863363039 + - -0.0636222346 + - - -1.2268499981 + - -1.2942420904 + - 0.2084164479 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index b2eac32a70..87b5ed6886 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -20,6 +20,115 @@ adjacency_list: | 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.637005045992417 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5817969765 + - -0.4925082795 + - 0.002442184 + - - 1.2430187211 + - 0.6318056049 + - 0.4359501353 + - - 0.0041061973 + - 0.1425400932 + - -0.8020155329 + - - -1.2117700787 + - 1.0598821729 + - -0.6532983667 + - - -1.9982088261 + - 0.4757479043 + - 0.5333083007 + - - -1.5953215938 + - -1.0166493058 + - 0.6102942745 + - - -0.5954784102 + - -1.2387203378 + - -0.5368197411 + - - 2.8787116028 + - -0.3577191822 + - -1.0376954669 + - - 2.3117905356 + - -1.5330100564 + - 0.1758478173 + - - 3.4270044453 + - -0.2437689324 + - 0.641689732 + - - 0.4687422086 + - 0.2220611775 + - -1.7863867723 + - - -1.8024989899 + - 0.9916202814 + - -1.5701305205 + - - -0.9378085981 + - 2.106237852 + - -0.5160957507 + - - -3.0719599117 + - 0.6070869022 + - 0.3999016723 + - - -1.7269091554 + - 0.9892196569 + - 1.4557255004 + - - -2.4544799452 + - -1.6812461135 + - 0.5213334892 + - - -1.1228976244 + - -1.2301033481 + - 1.5684482299 + - - -1.119479884 + - -1.5611070422 + - -1.4418185142 + - - 0.1507401891 + - -1.9999143582 + - -0.3094882922 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index 69fcf1f4d1..e6b02a5a80 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.623110993742428 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8112080904 + - -0.5538418082 + - 0.2596124159 + - - 0.9379615325 + - 0.4392593564 + - -0.4905406664 + - - -0.7082575792 + - 0.6783094368 + - 0.2193537927 + - - -1.4407965018 + - -0.9290274233 + - -0.1384615736 + - - 1.9382958816 + - -0.2475109117 + - 1.2978688762 + - - 2.796996313 + - -0.6223198531 + - -0.2048339915 + - - 1.3736762081 + - -1.552454952 + - 0.2529628127 + - - 0.8240625648 + - 0.1510948298 + - -1.5378002544 + - - 1.3914591883 + - 1.4312162405 + - -0.4803831133 + - - -1.4028206522 + - -1.1421506994 + - -1.2068655822 + - - -0.9560668563 + - -1.73048545 + - 0.4159173083 + - - -2.483720107 + - -0.8786809434 + - 0.1698122054 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index bb92253117..002e7ce2c7 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -68.79556358099434 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7777698531 + - 0.6798566149 + - -0.0003000975 + - - -0.4750007067 + - -0.0309294297 + - -0.323876803 + - - -0.4698823182 + - -1.355523172 + - 0.2110569821 + - - 0.7287359612 + - 0.6834089824 + - 0.263771209 + - - 2.0521871431 + - 0.0297676589 + - -0.1096171146 + - - -1.906771242 + - 0.752032088 + - 1.0810546458 + - - -2.6326502573 + - 0.1391973589 + - -0.412717985 + - - -1.784774857 + - 1.6863192208 + - -0.422127535 + - - -0.3509077731 + - -0.0832469638 + - -1.4150671848 + - - -1.2224848155 + - -1.8348836397 + - -0.1477136337 + - - 0.6099318772 + - 0.703594462 + - 1.3513167597 + - - 0.7097335322 + - 1.7213998732 + - -0.0793275165 + - - 2.1882992632 + - 0.0171294997 + - -1.1935560063 + - - 2.8935028006 + - 0.5697440546 + - 0.32571937 + - - 2.0862647498 + - -0.9997235367 + - 0.2441000652 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index c73fc27543..c39c3dbb5c 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.351168213535408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.034413879 + - -0.6880983926 + - 0.069869543 + - - 1.293039132 + - 0.6111313382 + - 0.1598824496 + - - 0.0136669879 + - 0.8336056509 + - -0.1213615624 + - - -1.0109633692 + - -0.1581324876 + - -0.5865427447 + - - -2.1548614555 + - -0.3077440956 + - 0.4170840861 + - - 2.5025954534 + - -0.9279820642 + - 1.0270581144 + - - 1.3932426082 + - -1.5220811505 + - -0.2079512744 + - - 2.8392710513 + - -0.6223613288 + - -0.6659905995 + - - 1.8848034688 + - 1.4583360052 + - 0.4944343078 + - - -0.3593678552 + - 1.8466200526 + - 0.0108887506 + - - -1.4199504234 + - 0.1816192445 + - -1.5431996792 + - - -0.5558268328 + - -1.1305698218 + - -0.7755469501 + - - -2.6300783461 + - 0.6554058662 + - 0.612765758 + - - -2.92048554 + - -0.9898360775 + - 0.0455644241 + - - -1.7859746291 + - -0.6937228054 + - 1.3683865178 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index 3c5ee0701e..6a6238ff37 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.348675321620757 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0193034339 + - -0.60632175 + - 0.1524916758 + - - 1.7308817727 + - 0.1458832732 + - 0.4590199826 + - - 0.8491049264 + - 0.3071638239 + - -0.7720406721 + - - -0.4494862551 + - 1.0610079608 + - -0.5103229653 + - - -1.6041067089 + - 0.2514462101 + - 0.62576078 + - - -2.0977192977 + - -1.1555877637 + - -0.3864521724 + - - 3.6404648218 + - -0.7152827093 + - 1.0420242258 + - - 3.6095876172 + - -0.085784054 + - -0.6047378369 + - - 2.8048932482 + - -1.6074242759 + - -0.22809348 + - - 1.9668332226 + - 1.1365446654 + - 0.861195317 + - - 1.1691743382 + - -0.374990988 + - 1.2372418232 + - - 1.4044572823 + - 0.8473996523 + - -1.546563516 + - - 0.6262895101 + - -0.6773660076 + - -1.1950407253 + - - -0.2363132523 + - 2.0282798848 + - -0.0495059653 + - - -0.9773692614 + - 1.2604556433 + - -1.44517174 + - - -2.5035712672 + - -0.8215185151 + - -1.3414631197 + - - -1.272426394 + - -1.8446710183 + - -0.5576160108 + - - -2.8788200047 + - -1.6816549041 + - 0.159383457 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index 5f0d0ec46e..e74fd33bc9 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.404310051794052 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3434386507 + - -0.2035145319 + - 0.0781710163 + - - 0.7505391674 + - 0.6591808408 + - -0.0469548703 + - - -0.4599567899 + - -0.2572204956 + - 0.0282264529 + - - -1.7754014636 + - 0.5109918036 + - -0.0396538553 + - - -2.9879684168 + - -0.4084804677 + - 0.0297995737 + - - 2.2035194074 + - -0.94620278 + - -1.0285676174 + - - 0.7344802761 + - 1.2544772492 + - -0.9602340844 + - - 0.7505280239 + - 1.3593690695 + - 0.7907300081 + - - -0.4172412829 + - -0.979988788 + - -0.7929989395 + - - -0.413734124 + - -0.8389423667 + - 0.9527618873 + - - -1.8070720312 + - 1.0945640256 + - -0.9648428582 + - - -1.813287999 + - 1.2346238656 + - 0.7803434986 + - - -2.9919103691 + - -0.9793044141 + - 0.9604047663 + - - -2.9830017678 + - -1.1232658982 + - -0.7954876782 + - - -3.920573528 + - 0.1540724601 + - -0.0213490488 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 80cb166970..01c58f7e91 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.5373363598832566 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4341623737 + - -0.574278249 + - 1.75822e-05 + - - 0.6405420263 + - 0.7229588139 + - -2.54631e-05 + - - -0.8515723493 + - 0.5605281812 + - 2.3207e-05 + - - -1.5132139699 + - -0.5874979264 + - -1.03726e-05 + - - 1.2084674517 + - -1.1760302624 + - -0.8817679075 + - - 2.5048700277 + - -0.3695977419 + - -0.0002034086 + - - 1.2087739243 + - -1.1757790472 + - 0.8820538737 + - - 0.9194339284 + - 1.328012514 + - -0.8690200378 + - - 0.9194928248 + - 1.3281020986 + - 0.8688867673 + - - -1.4197524527 + - 1.4869095625 + - 7.2557e-05 + - - -2.5951896958 + - -0.6078307033 + - 8.1222e-06 + - - -1.005604493 + - -1.5440513388 + - -5.96874e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index f822e94c99..d5695bfd7c 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.52210681567743 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5724692637 + - -0.4876776389 + - -8.49e-08 + - - 0.5502113893 + - 0.6503217514 + - -6.1526e-06 + - - -0.8287860259 + - 0.1623525706 + - 2.90625e-05 + - - -1.9496736591 + - -0.2618869399 + - -6.704e-06 + - - 1.4493583055 + - -1.1160099264 + - 0.8814192331 + - - 1.4490951318 + - -1.1162445252 + - -0.8812147812 + - - 2.58640995 + - -0.0876407667 + - -0.0002054904 + - - 0.6977654297 + - 1.2870094878 + - 0.8749607587 + - - 0.6977151954 + - 1.2869502722 + - -0.8750253593 + - - -2.9456698209 + - -0.6327230002 + - -3.10875e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index 81e7bc718a..157b779726 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.039832241579925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2248984126 + - -0.1626746116 + - -0.0103364277 + - - -0.0904753647 + - 0.5039563032 + - 0.0895778026 + - - -1.1639869944 + - -0.3403582148 + - -0.018920111 + - - 1.3889284995 + - -0.6078849461 + - -1.0013888908 + - - 1.3080882721 + - -0.9705261668 + - 0.7205818659 + - - 2.0262780743 + - 0.5517076045 + - 0.1735854344 + - - -0.2397203108 + - 1.5314199078 + - -0.2209122346 + - - -1.9782168674 + - 0.1704591698 + - 0.004046464 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 53bb36845d..21cbc64475 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.788941712538904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0644612223 + - 1.07187e-05 + - 0.0248116481 + - - -0.6201308261 + - 2.9462e-05 + - -0.0364115133 + - - 0.1735330808 + - -1.1126118901 + - -0.0130923258 + - - 1.4837052875 + - -0.7094576405 + - 0.0143315288 + - - 1.4837394476 + - 0.7094153363 + - 0.0143419538 + - - 0.1735782048 + - 1.1126361739 + - -0.0130766799 + - - -2.4204734533 + - 0.0009953267 + - 1.056422736 + - - -2.4506431414 + - 0.8820246716 + - -0.4826516207 + - - -2.4503826891 + - -0.8831459095 + - -0.4808399169 + - - -0.2620017633 + - -2.0981773299 + - -0.0233599997 + - - 2.3428533328 + - -1.3591526663 + - 0.0224201131 + - - 2.3429197201 + - 1.3590743262 + - 0.0224004752 + - - -0.2619250137 + - 2.0982191577 + - -0.023407943 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 7d629db661..522814dfb9 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.9721952040076141 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.243128886 + - 0.0290720835 + - 0.0402664039 + - - 0.7517422369 + - 0.0744276212 + - 0.0041133929 + - - -0.0245350354 + - 1.152580029 + - 0.0269351375 + - - -1.4872747296 + - 0.812056318 + - -0.0937845229 + - - -1.5049843789 + - -0.706805683 + - 0.1678979018 + - - -0.0736522535 + - -1.1833432148 + - -0.1334643201 + - - 2.6383221687 + - -0.4413091186 + - -0.8641912569 + - - 2.6724771961 + - 1.0271498584 + - 0.1221894814 + - - 2.5952195929 + - -0.5681863343 + - 0.8850841283 + - - 0.3455847473 + - 2.1696724192 + - 0.0773656093 + - - -1.8552143033 + - 1.0542358376 + - -1.09698824 + - - -2.1154004304 + - 1.3619954404 + - 0.6094678693 + - - -2.2607277067 + - -1.230332605 + - -0.4168023383 + - - -1.7265208781 + - -0.8848057355 + - 1.2217911166 + - - 0.0216940208 + - -1.5801799472 + - -1.1511567846 + - - 0.258017239 + - -1.9761627383 + - 0.5414564563 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index f6b4991221..01e32bf0d5 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.131513771926365 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.26622642 + - -0.0765043596 + - 1.67e-06 + - - -0.1265052525 + - 0.3843843876 + - -6.9924e-06 + - - -1.3363875232 + - -0.0990513736 + - 1.0657e-06 + - - 1.7997682706 + - 0.282010465 + - 0.8810920903 + - - 1.306746227 + - -1.1736533345 + - -0.0006522593 + - - 1.800162917 + - 0.2830486697 + - -0.8804244902 + - - -1.5096302791 + - -1.1779054104 + - 1.61563e-05 + - - -2.2170490013 + - 0.5335276839 + - -5.9577e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index d5e44571fc..f295c75c28 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.304594548559614 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.6994127645 + - -0.1474425898 + - -0.021550413 + - - 2.3558710688 + - 0.5667136749 + - 0.0458044121 + - - 1.1749026082 + - -0.3936997441 + - -0.0223412672 + - - -0.1720988597 + - 0.317451858 + - 0.0355311212 + - - -1.3415162017 + - -0.6509410566 + - -0.0396458461 + - - -2.9708304126 + - 0.1432040611 + - 0.0686797658 + - - 4.5307552115 + - 0.5562122642 + - 0.0307873989 + - - 3.8081430053 + - -0.8542356309 + - 0.8036408617 + - - 3.7966643215 + - -0.7100836754 + - -0.9523850055 + - - 2.2794511776 + - 1.2875188918 + - -0.7739860303 + - - 2.2921491219 + - 1.148588069 + - 0.970249788 + - - 1.244375785 + - -1.1117990494 + - 0.8023550378 + - - 1.2396818849 + - -0.9812019882 + - -0.945022883 + - - -0.2429062486 + - 1.0327168047 + - -0.7901873029 + - - -0.248844239 + - 0.9016665239 + - 0.9563582471 + - - -1.3166927069 + - -1.344240248 + - 0.8033803531 + - - -1.2940784475 + - -1.2519065657 + - -0.94811011 + - - -2.8548405458 + - 0.8830067712 + - -1.0427446513 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index c92c01291d..42ba0581f3 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -69.45605177279936 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9300223856 + - -0.5065271391 + - -0.1082516143 + - - 1.7801021413 + - 0.4188020036 + - 0.2678703489 + - - 0.4314098029 + - -0.0906118111 + - -0.2239830141 + - - -0.7213404353 + - 0.8321001948 + - 0.1501083255 + - - -2.0673361477 + - 0.3362381692 + - -0.3333465903 + - - -2.3515895697 + - -0.8959048755 + - 0.3234080615 + - - 3.8866067452 + - -0.1273935959 + - 0.2533924462 + - - 3.0032676574 + - -0.6177290786 + - -1.1923441813 + - - 2.7829482442 + - -1.5019449882 + - 0.3157739271 + - - 1.7433609177 + - 0.5370615483 + - 1.3554345278 + - - 1.9618811724 + - 1.417761665 + - -0.1417594113 + - - 0.4631255932 + - -0.2054358147 + - -1.314024138 + - - 0.243319456 + - -1.0858056419 + - 0.186309604 + - - -0.5511149757 + - 1.8281669821 + - -0.270873204 + - - -0.7647216816 + - 0.9498936584 + - 1.2371878895 + - - -2.0412569176 + - 0.1923111514 + - -1.4208702069 + - - -2.8426680471 + - 1.0765113114 + - -0.1081190203 + - - -3.1891780879 + - -1.236166698 + - -0.0017574593 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index c08f2fc975..1426661dec 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.58144112039255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4029882044 + - -0.0725100373 + - -0.0121117491 + - - 0.9962247974 + - 0.5083074661 + - 0.0729660671 + - - -0.0682253962 + - -0.5677587974 + - -0.0745136292 + - - -1.7708374262 + - 0.0449289573 + - 0.0716609818 + - - 3.1587861111 + - 0.70672159 + - 0.0876266284 + - - 2.5730175286 + - -0.8051978824 + - 0.7792510336 + - - 2.5648775772 + - -0.5739022345 + - -0.9684319774 + - - 0.8555228428 + - 1.2595838437 + - -0.708869011 + - - 0.8521845675 + - 1.0229695635 + - 1.0250974962 + - - 0.0274980221 + - -1.3078451552 + - 0.7224650405 + - - 0.0439104921 + - -1.1007763585 + - -1.0191678917 + - - -1.7283239564 + - 0.8713515277 + - -0.9825911603 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index 054e04c242..641df3a3b2 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.79286690363846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5314926424 + - -0.5167442818 + - -0.1281917294 + - - 0.6335064814 + - 0.6399979003 + - 0.2914585316 + - - -0.7592007584 + - 0.5445050317 + - -0.2954082598 + - - -1.3803496419 + - -0.6300648352 + - 0.2186212508 + - - 1.6456464983 + - -0.545981183 + - -1.2144067946 + - - 2.5255742423 + - -0.4224979014 + - 0.3098713876 + - - 1.1079733136 + - -1.4685543925 + - 0.1896855148 + - - 1.0699243257 + - 1.5918411349 + - -0.0228751013 + - - 0.5463139968 + - 0.6739289739 + - 1.3805052005 + - - -0.6974489936 + - 0.4964146456 + - -1.3900104159 + - - -1.3414158175 + - 1.4327483041 + - -0.0270272596 + - - -2.2485606227 + - -0.7239328015 + - -0.1818637923 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index 3fb2e9c538..1e6a9d5802 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.68687198037624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1895030155 + - -0.1530728289 + - 8.5e-09 + - - -0.2123775413 + - 0.3895698413 + - 2.697e-07 + - - -1.306942036 + - -0.3167391689 + - -9.5e-08 + - - 1.7344643232 + - 0.1958365814 + - 0.878872024 + - - 1.7344608366 + - 0.1958295198 + - -0.8788770152 + - - 1.1878288019 + - -1.2412499324 + - 4.3026e-06 + - - -0.3062653285 + - 1.4800947877 + - -4.618e-07 + - - -2.3715892628 + - -0.1490580175 + - 5.13e-08 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index df8ecdbccb..6d9cddfb78 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.55402410360229 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1323879161 + - -2.2286e-06 + - 7.59536e-05 + - - 0.3368958907 + - 0.0001083235 + - -0.0005729442 + - - 1.5708231027 + - -3.9699e-05 + - 0.0002794955 + - - -1.5499259914 + - -0.1431520351 + - 1.0047781031 + - - -1.5512140073 + - 0.9413769663 + - -0.3779083092 + - - -1.5508464651 + - -0.7986233068 + - -0.6255648235 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index 4f53ec821e..79f466f30f 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.0137708450513 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1345382059 + - -0.0321294195 + - -0.0002057213 + - - -0.3089568693 + - 0.0419416628 + - -0.0004583268 + - - -1.5847593588 + - 0.0112831744 + - 0.0004934274 + - - 1.5662494063 + - 0.4257589766 + - 0.889725768 + - - 1.4094506965 + - -1.0935183188 + - 0.0132233907 + - - 1.5655196175 + - 0.4030173048 + - -0.9018244437 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index c6b44a31b5..87bfb2d4f2 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.649459573771175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.33356e-05 + - 1.7290097819 + - -0.1438230167 + - - -3.509e-07 + - 0.3347688137 + - 0.4304273718 + - - 1.4593887558 + - -0.5566419253 + - -0.0702764354 + - - -1.4593962101 + - -0.556629704 + - -0.0702773686 + - - -0.8885538918 + - 2.2617293407 + - 0.1931878594 + - - 0.8883754896 + - 2.2618499183 + - 0.1935375586 + - - 0.0002330225 + - 1.6879549109 + - -1.2318588089 + - - -5.8045e-06 + - 0.3314119542 + - 1.5149219286 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 26de811335..ce22b52edc 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.6718859551872703 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.7813e-06 + - -1.7408225338 + - 0.0 + - - 7.714e-07 + - -0.4222114168 + - 0.0 + - - -1.4474302951 + - 0.5160802851 + - 2.4e-09 + - - 1.4474343239 + - 0.5160737988 + - 0.0 + - - 0.9330494504 + - -2.2842161322 + - 0.0 + - - -0.9330758807 + - -2.2841995902 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 92de27d844..bb752aa633 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -121.01698531707888 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.368729578 + - -2.5279e-06 + - 0.0906655126 + - - 0.0615476624 + - -4.67e-08 + - -0.3582053592 + - - 0.7108494679 + - -1.097844456 + - 0.1357365464 + - - 0.7108448039 + - 1.097846716 + - 0.1357367363 + - - -1.4027780207 + - -0.0002534156 + - 1.1794014337 + - - -1.8733092516 + - -0.8872649702 + - -0.288115967 + - - -1.8731676407 + - 0.8875157757 + - -0.287705284 + - - 0.1970979601 + - -2.2821e-06 + - -1.4416006473 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index 4c9b2a1a91..3ae1e2c270 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.98888835887477 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.3803646481 + - - 0.0 + - 0.0 + - 0.067672691 + - - 1.0775742984 + - 0.0 + - -0.6950827568 + - - -1.0775742984 + - 5.1e-09 + - -0.6950827568 + - - 0.9370307254 + - 0.0 + - 1.911624121 + - - -0.9370307254 + - -4.47e-08 + - 1.911624121 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index a6a8b92312..4df77a9d56 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.4409447064561 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5510495073 + - 1.7863124625 + - 0.0121709376 + - - 0.0037626879 + - 0.3963552566 + - 0.2375332513 + - - -1.318112465 + - 0.3863415364 + - -0.1870612009 + - - -1.9948226854 + - -0.8238745152 + - 0.1007270033 + - - 0.7175304092 + - -0.5760599636 + - -0.5041887835 + - - 1.8834948907 + - -1.0371321651 + - 0.1394323173 + - - -0.011191596 + - 2.5108093861 + - 0.5996665325 + - - 0.4611816008 + - 2.0344967284 + - -1.044849668 + - - 1.5998542105 + - 1.8390948872 + - 0.3037048387 + - - 0.0552511421 + - 0.1129271727 + - 1.304885288 + - - -3.0326483455 + - -0.6820869314 + - -0.1910875108 + - - -1.9507232121 + - -1.0479068936 + - 1.1731391429 + - - -1.5694639979 + - -1.6595129856 + - -0.4565481423 + - - 2.30032413 + - -1.8283865863 + - -0.4795022396 + - - 2.6347752829 + - -0.2480615685 + - 0.2491661621 + - - 1.6563908294 + - -1.443592024 + - 1.1322444145 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index f278fd4b6f..356d1ccf05 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.159226173200814 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0018016408 + - 0.0031120136 + - 1.7607750115 + - - 0.0005863237 + - -0.0002813455 + - 0.2490435918 + - - -0.958322835 + - 1.3669281149 + - -0.3628637533 + - - 1.6643945978 + - 0.1455441097 + - -0.3603579938 + - - -0.705129658 + - -1.5141659803 + - -0.3601458809 + - - -1.0262940984 + - -0.0839126266 + - 2.1169998828 + - - 0.4330964506 + - 0.9346400925 + - 2.1181332629 + - - 0.584473768 + - -0.8389176283 + - 2.1232049117 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index 39e6bdd27e..f05ff3da0b 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.50730458691696 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9289873321 + - -0.2157214559 + - 1.47228e-05 + - - 0.6877616225 + - 0.1769685994 + - -5.0732e-05 + - - -0.5548335315 + - 0.5638070082 + - -1.08256e-05 + - - -1.7351726092 + - -0.3680537978 + - -1.18989e-05 + - - 2.4628273384 + - -0.3829651635 + - -0.9274263695 + - - 2.4626109742 + - -0.383127446 + - 0.9275535884 + - - -0.7551127747 + - 1.6314353248 + - 0.0001673451 + - - -1.4112344234 + - -1.4071855241 + - -0.0017006349 + - - -2.3588399562 + - -0.2012351578 + - 0.8800532004 + - - -2.3607080418 + - -0.1989241568 + - -0.8782947267 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index 935f532a7f..ec70d78158 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.03141388994177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5266670935 + - 0.0911867798 + - -0.2571760157 + - - 1.2290188361 + - 0.7008088944 + - 0.2568337534 + - - -0.0268832674 + - -0.0333961184 + - -0.2145503771 + - - -0.1043336811 + - -1.4369876263 + - 0.1963151915 + - - -1.2893878307 + - 0.675654575 + - 0.277072337 + - - -2.5445888777 + - 0.1311273046 + - -0.2189702849 + - - 2.6674386515 + - -0.9257558844 + - 0.1132085158 + - - 3.3910545638 + - 0.6745558047 + - 0.0607470018 + - - 2.5345167481 + - 0.0536660997 + - -1.3492329345 + - - 1.1639976056 + - 1.7445518698 + - -0.0656377461 + - - 1.2335484295 + - 0.7165898997 + - 1.3530847653 + - - -0.0426414659 + - -0.0279521006 + - -1.3115920324 + - - 0.053973873 + - -1.5176550662 + - 1.1962413216 + - - 0.6013828594 + - -1.9976092292 + - -0.2629980129 + - - -1.237508801 + - 1.7352038326 + - 0.0162663888 + - - -1.3009089594 + - 0.6281217962 + - 1.3726342769 + - - -2.5144654433 + - -0.8792184769 + - -0.1297637412 + - - -2.6444191393 + - 0.3309989221 + - -1.2074503352 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index ad4d47dea9..11052086d4 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {1,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.976119654953418 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7554942626 + - -0.7121159322 + - 0.0029469221 + - - -0.4735146472 + - 0.0354249931 + - -0.3227332726 + - - -0.528884957 + - 1.3823072001 + - 0.2357865975 + - - 0.7358824406 + - -0.674023568 + - 0.2678371726 + - - 1.9684234785 + - 0.0188621471 + - -0.1099307163 + - - -1.8834097277 + - -0.7804687339 + - 1.0848081683 + - - -1.7407898838 + - -1.7195340507 + - -0.4171134453 + - - -2.6232910702 + - -0.1907572704 + - -0.4046425569 + - - -0.344081471 + - 0.0433000438 + - -1.4186156688 + - - -1.2214941247 + - 1.9462093823 + - -0.2406129291 + - - 0.3748256072 + - 1.8268870093 + - 0.1175731275 + - - 0.6459091022 + - -0.6391316285 + - 1.3561570875 + - - 0.7163413834 + - -1.7280683945 + - -0.037334742 + - - 2.2116709215 + - -0.1828772901 + - -1.0724133984 + - - 2.746308428 + - -0.279457455 + - 0.4628982559 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index a5277b4db3..adf134c784 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.64733819659284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4888515996 + - -0.5757086495 + - 6.11815e-05 + - - -2.1556517198 + - 0.070373832 + - -3.19193e-05 + - - 0.4888515996 + - 0.5757086495 + - 6.11815e-05 + - - 2.1556517198 + - -0.070373832 + - -3.19193e-05 + - - -0.3736892347 + - -1.1913629764 + - 0.8874203689 + - - -0.3736093123 + - -1.1914244605 + - -0.8872447835 + - - 0.3736093123 + - 1.1914244605 + - -0.8872447835 + - - 0.3736892347 + - 1.1913629764 + - 0.8874203689 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index df61f34ec3..4cc0b8298a 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7707801108291319 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.48633e-05 + - 1.876778226 + - - -0.0 + - 7.07921e-05 + - 0.5910644578 + - - 0.0 + - -7.07921e-05 + - -0.5910644578 + - - -0.0 + - 1.48633e-05 + - -1.876778226 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index c2b9b9e207..ad66a3347c 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -107.77159099405371 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6807176922 + - -0.3144593987 + - 0.5105100396 + - - 1.4385788776 + - 0.1711587406 + - -0.5449803379 + - - -0.6807176922 + - 0.3144593987 + - 0.5105100396 + - - -1.4385788776 + - -0.1711587406 + - -0.5449803379 + - - 0.6043732326 + - -1.3975097221 + - 0.4008147922 + - - 1.1997456648 + - -0.0725661386 + - 1.4409479524 + - - -0.6043732326 + - 1.3975097221 + - 0.4008147922 + - - -1.1997456648 + - 0.0725661386 + - 1.4409479524 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index 60237ff65f..a80ad17a77 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -80.70314994441051 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9642959225 + - -0.1172159582 + - 0.0002309381 + - - 1.7114523093 + - 0.5254281825 + - -0.0007070041 + - - 0.6445767324 + - -0.3944041474 + - 0.0001661068 + - - -0.6445831181 + - 0.3944752596 + - 0.0003706758 + - - -1.7114190308 + - -0.5254046175 + - -0.0005285304 + - - -2.9643092512 + - 0.1171440354 + - 0.000120494 + - - 3.0888139157 + - -0.7473172248 + - -0.8882952744 + - - 3.0893421514 + - -0.7436522003 + - 0.8912718252 + - - 3.7296395689 + - 0.6556897267 + - -0.0016054515 + - - 0.685272886 + - -1.0394667254 + - 0.8872980496 + - - 0.6844428414 + - -1.0401668852 + - -0.8864922177 + - - -0.684618002 + - 1.0404549446 + - -0.8861220554 + - - -0.6851559207 + - 1.0393122889 + - 0.8876717572 + - - -3.7295794048 + - -0.6558360884 + - -0.0011368086 + - - -3.0893357247 + - 0.7441421035 + - 0.8907684744 + - - -3.0889702521 + - 0.746656404 + - -0.888803311 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index 4cc734b848..888d50f979 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.228100607293254 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7590776075 + - -0.4406221556 + - 0.1046601908 + - - 0.6746138613 + - 0.9399308404 + - -0.3506016814 + - - -0.6746556897 + - 0.9399416092 + - 0.3505545609 + - - -1.759093357 + - -0.4406583215 + - -0.1045943594 + - - 1.1073204204 + - -1.3808753871 + - -0.5927165268 + - - 1.2295063477 + - 1.8367747128 + - -0.068816359 + - - 0.5484140675 + - 0.9547383892 + - -1.4320117035 + - - -0.5484418964 + - 0.9548517161 + - 1.4319634157 + - - -1.2295625793 + - 1.8367515877 + - 0.0686924855 + - - -1.1067333992 + - -1.3809880829 + - 0.592118108 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index a70b949437..38ef518663 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.57460044186813 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.232968052 + - 0.0225637525 + - 0.0 + - - 0.1153115621 + - -0.0062394481 + - 0.0 + - - 1.3816980563 + - -0.1482031489 + - 0.0 + - - -1.7991584119 + - 0.0254118384 + - -0.9261587669 + - - -1.7991584119 + - 0.0254118384 + - 0.9261587669 + - - 2.0140681774 + - 0.7404482171 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 9dfb30112f..7f99871fb8 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.53229127435795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.3058466178 + - 1.28927e-05 + - -9.3632e-06 + - - 1.6769078702 + - -2.37654e-05 + - 5.053e-07 + - - 0.7242206229 + - 1.4542338981 + - 5.7919e-06 + - - -0.849641468 + - 0.6960087731 + - 5.2033e-06 + - - -2.0490476223 + - 1.3985138084 + - 3.201e-07 + - - -3.2412463453 + - 0.6960356112 + - -6.3588e-06 + - - -3.2412590125 + - -0.6960009216 + - -7.4423e-06 + - - -2.0490676097 + - -1.3984976395 + - -9.926e-07 + - - -0.849652707 + - -0.6960026779 + - 5.0575e-06 + - - 0.7241932067 + - -1.454263176 + - 6.8448e-06 + - - -2.0465514423 + - 2.4809579409 + - -4.478e-07 + - - -4.1784789647 + - 1.235943412 + - -1.23235e-05 + - - -4.1785021676 + - -1.2358928117 + - -1.47524e-05 + - - -2.0465932172 + - -2.4809455091 + - -2.6066e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index 86dcbd024d..df36235750 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.33821131492045 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8345016089 + - -0.1112928452 + - 0.0 + - - 0.6093489748 + - 0.4026727961 + - 0.0 + - - -0.6093370298 + - -0.4026385343 + - 0.0 + - - -1.8345122999 + - 0.11127115 + - 0.0 + - - 2.7136624196 + - 0.5183037069 + - 0.0 + - - 1.9922338488 + - -1.1837579851 + - 0.0 + - - 0.4758006972 + - 1.4807238559 + - 0.0 + - - -0.4757583563 + - -1.480686469 + - 0.0 + - - -2.7136312589 + - -0.5183842032 + - 0.0 + - - -1.9923148742 + - 1.1837256946 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index 05154e339f..eb85bed1ab 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 111.50385070031072 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.6359e-06 + - 1.8893746518 + - - -0.0 + - -2.5903e-06 + - 0.6896962954 + - - -0.0 + - -2.22564e-05 + - -0.6896962987 + - - 0.0 + - 4.7811e-06 + - -1.8893746469 + - - 0.0 + - 1.31071e-05 + - 2.9525202274 + - - 1.0e-10 + - 5.54709e-05 + - -2.9525202366 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index 4fbc40a59f..a5be8c94bd 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.74055933082081 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2967385234 + - 1.12639e-05 + - 1.17261e-05 + - - 0.67317875 + - 2.71948e-05 + - -3.8747e-06 + - - -0.2810367688 + - 1.4588080736 + - 0.0867688236 + - - -1.8741783181 + - 0.69368352 + - -0.3062288745 + - - -1.8741340135 + - -0.6937643903 + - 0.3062608458 + - - -0.2809724169 + - -1.4587869372 + - -0.0867989506 + - - -2.6631593214 + - 1.3180811956 + - 0.1115605517 + - - -1.9893495424 + - 0.6464270197 + - -1.3889351303 + - - -2.6631055714 + - -1.3182157441 + - -0.1114709738 + - - -1.9892534784 + - -0.6464888231 + - 1.3889713872 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index f8ce8497c7..3befa99b86 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.172531717333 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9424323362 + - -0.6621077238 + - 0.1927458632 + - - -1.0034500871 + - 0.5203567205 + - -0.8190520312 + - - -0.0020631494 + - 1.3688708219 + - -0.04833433 + - - 1.0100526727 + - 0.5813446967 + - 0.7728762736 + - - 2.0254198898 + - -0.5803965817 + - -0.1887297588 + - - -2.5233544515 + - 0.2403675649 + - 0.9963372223 + - - -0.4851890708 + - -0.098752442 + - -1.552145468 + - - -1.6985634569 + - 1.1538927113 + - -1.3668368983 + - - -0.5413987271 + - 2.0413138158 + - 0.6267911494 + - - 0.5286641123 + - 1.9986508808 + - -0.7678558374 + - - 0.520906298 + - 0.0268995177 + - 1.5707924977 + - - 1.7202327696 + - 1.2648083017 + - 1.237519012 + - - 1.1236650511 + - -1.5705448961 + - -0.2417988216 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index e6e3181bbd..8cc0de3911 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.697168888136915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2240773111 + - 0.6035235551 + - 0.0 + - - 0.0843739929 + - 1.2846291459 + - 0.0 + - - -1.134756873 + - 0.7583008034 + - 0.0 + - - -1.1548767359 + - -0.5693003055 + - 0.0 + - - -0.0893371461 + - -1.3616913879 + - 0.0 + - - 1.0705122623 + - -0.7153682024 + - 0.0 + - - 0.1555399291 + - 2.3669601555 + - 0.0 + - - -2.1273419952 + - -1.0491729327 + - 0.0 + - - 1.9718619067 + - -1.318481845 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index 636af27442..1b149a4399 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.45709835651792 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2485994331 + - -1.3150512 + - 0.2666537204 + - - -1.0040015723 + - -0.8633786914 + - -0.1809309337 + - - -1.2635302147 + - 0.4427302072 + - 0.2663014117 + - - -0.2454835293 + - 1.3008908516 + - -0.181359626 + - - 1.01481755 + - 0.8723765144 + - 0.2672815187 + - - 1.249552225 + - -0.4374874106 + - -0.1815502724 + - - -1.7628226323 + - -1.5163739585 + - 0.2379968079 + - - -1.0285298569 + - -0.8847312532 + - -1.2827851699 + - - -0.2506953898 + - 1.3319773342 + - -1.283290356 + - - -0.4313307438 + - 2.2850609477 + - 0.2367481653 + - - 1.279081178 + - -0.4474388959 + - -1.2834999637 + - - 2.194800557 + - -0.7690868443 + - 0.2359823025 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index 29ef68f2b4..64b785474f 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.576914455288568 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4591304123 + - 0.5226391364 + - 0.2963988626 + - - -1.1995796895 + - 0.142489076 + - -0.9595164797 + - - -0.3556237156 + - -1.092352856 + - -0.6711656722 + - - 0.3558948179 + - -1.0874242444 + - 0.6787691515 + - - 1.1992323612 + - 0.1498042845 + - 0.9582924474 + - - 2.4593169116 + - 0.520526965 + - -0.2998696253 + - - -3.1353793412 + - -0.6303985039 + - 0.1928960174 + - - -1.6836083931 + - 0.0535869872 + - -1.9306429486 + - - -0.5750954003 + - 1.0362752677 + - -1.0026426389 + - - 0.3824158813 + - -1.178413669 + - -1.4726843977 + - - -0.9895949243 + - -1.9813644135 + - -0.7295520096 + - - 0.9904360982 + - -1.9756127401 + - 0.7432207713 + - - -0.3821511779 + - -1.1684391982 + - 1.4807728217 + - - 0.5744324071 + - 1.0437136255 + - 0.9946309258 + - - 1.6828659913 + - 0.0681194936 + - 1.9302598323 + - - 3.1331522255 + - -0.6332220323 + - -0.1890028535 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index a80a950bd5..2e802b6420 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {7,S} 12 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.52615612353127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7073836416 + - -1.141e-07 + - 0.0 + - - 1.3585328573 + - 7.864e-07 + - -5.0e-10 + - - 0.693618004 + - 1.2098355438 + - 0.0 + - - -0.6936184735 + - 1.2098343177 + - 0.0 + - - -1.3585328573 + - -7.864e-07 + - -5.0e-10 + - - -2.7073836416 + - 1.141e-07 + - -1.13e-08 + - - -0.693618004 + - -1.2098355438 + - 1.04e-08 + - - 0.6936184735 + - -1.2098343177 + - -1.56e-08 + - - 1.258230171 + - 2.1317280116 + - 0.0 + - - -1.2582355551 + - 2.1317237464 + - 0.0 + - - -1.258230171 + - -2.1317280116 + - 1.093e-07 + - - 1.2582355551 + - -2.1317237464 + - -5.6e-08 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 010032dc8c..f75a745fc8 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -74.00250685587247 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0005439824 + - -1.3783441679 + - -0.2944760275 + - - -1.162825346 + - -0.7321381973 + - 0.1955186276 + - - -1.1633957143 + - 0.7312665207 + - -0.1955219038 + - - -0.0005398046 + - 1.3783441037 + - 0.2944763325 + - - 1.1628246091 + - 0.7321355841 + - -0.1955271671 + - - 1.1633951802 + - -0.7312638496 + - 0.1955302756 + - - -1.2038925754 + - -0.82063055 + - 1.2894626272 + - - -2.0201071899 + - -1.2501010872 + - -0.2340836522 + - - -1.2045619193 + - 0.8197731549 + - -1.2894644532 + - - -2.021069715 + - 1.2485590948 + - 0.2341106137 + - - 1.2038742263 + - 0.8206116502 + - -1.2894731812 + - - 2.0201120342 + - 1.2501061314 + - 0.2340544442 + - - 1.2045449693 + - -0.8197543405 + - 1.2894747829 + - - 2.0210743732 + - -1.2485638873 + - -0.2340826151 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index 2257b87628..a0fe22b846 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.132527287566578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8537013448 + - -0.593952043 + - -0.0209635226 + - - 1.9189542042 + - 0.3319785403 + - 0.1298123458 + - - 0.5679244057 + - 0.296907408 + - -0.5154945708 + - - -0.5679186111 + - 0.296779891 + - 0.5155375152 + - - -1.9189432997 + - 0.3319871488 + - -0.129778644 + - - -2.8537172061 + - -0.5939334098 + - 0.0208859207 + - - 2.6906672973 + - -1.4583566274 + - -0.6549847704 + - - 3.8109981094 + - -0.520464469 + - 0.4782787245 + - - 2.1173558672 + - 1.1835325928 + - 0.7768020174 + - - 0.4514384699 + - 1.1715828297 + - -1.1647382821 + - - 0.4842466819 + - -0.5853928153 + - -1.1543339927 + - - -0.4842319996 + - -0.5856702078 + - 1.1541719927 + - - -0.4514495489 + - 1.1713016404 + - 1.1649915672 + - - -2.1173071572 + - 1.1836111178 + - -0.7766894958 + - - -3.8110145003 + - -0.520365389 + - -0.478343777 + - - -2.6907082457 + - -1.4583838848 + - 0.6548517508 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index 21de509441..3eda1c0f32 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.26461359532776 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4397533133 + - -1.0978320182 + - 0.0 + - - -1.1148169531 + - 0.0297167712 + - 0.0 + - - -0.3539534984 + - 1.157040823 + - 0.0 + - - 0.8685128049 + - 0.6786121599 + - 0.0 + - - 0.8355479464 + - -0.6625238803 + - 0.0 + - - -2.1920380752 + - 0.0441397364 + - 0.0 + - - 1.7823633936 + - 1.2497126925 + - 0.0 + - - 1.5946116273 + - -1.3206204866 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index 5c1aaed7cd..dabb1cb02f 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.97528364060153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9956169394 + - 0.5142574748 + - 0.0 + - - -0.1016315652 + - 1.2224803196 + - 0.0 + - - -1.126030877 + - 0.3060016527 + - 0.0 + - - -0.6319901867 + - -0.9638363223 + - 0.0 + - - 0.734155148 + - -0.8187965524 + - 0.0 + - - 2.000167583 + - 0.9055337285 + - 0.0 + - - -2.1574945329 + - 0.6158838094 + - 0.0 + - - -1.109013518 + - -1.9275039595 + - 0.0 + - - 1.4131001341 + - -1.5582367802 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 5bc18b0e6e..800e8fced7 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.9477321916488 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0016069693 + - 0.4081972343 + - 0.0 + - - -0.0816422995 + - 1.1958683991 + - 0.0 + - - -1.101098832 + - 0.3538269863 + - 0.0 + - - -0.6707622446 + - -0.9884605951 + - 0.0 + - - 0.6992158683 + - -0.9074206341 + - 0.0 + - - 1.9120220597 + - 0.8312887837 + - 0.0 + - - -2.1082559096 + - 0.7378142532 + - 0.0 + - - -1.271865117 + - -1.8803798759 + - 0.0 + - - 1.4642175285 + - -1.664857137 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index 692fa509be..5101a03b08 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.409805549070672 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9287711369 + - -1.4942395679 + - 0.2558016816 + - - -0.7109011719 + - -0.1249098951 + - -0.3704911192 + - - -1.9073776867 + - 0.7888294161 + - -0.1397153458 + - - 0.7509675514 + - 0.7280001775 + - 0.2958229552 + - - 2.0632180987 + - -0.3694127922 + - -0.2700437836 + - - -0.0825897176 + - -2.1601934476 + - 0.0876234019 + - - -1.0802158234 + - -1.3983968305 + - 1.3324920885 + - - -1.8134961377 + - -1.9681446433 + - -0.1763495862 + - - -0.5472302496 + - -0.2363133661 + - -1.446266783 + - - -2.0620214364 + - 0.9539133995 + - 0.9287555465 + - - -1.765854614 + - 1.7577440759 + - -0.6184058935 + - - -2.8117487711 + - 0.3311735256 + - -0.5439543917 + - - 3.00725777 + - 0.1257944714 + - -0.0497984163 + - - 2.0459017279 + - -1.3274797842 + - 0.2461377046 + - - 1.9975078107 + - -0.5277032066 + - -1.3467095514 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index e30be203fc..2775180456 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.411011445389043 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2224530623 + - 1.5456710431 + - 0.0138907662 + - - 0.2382603245 + - 0.4348706333 + - 0.3498961154 + - - 0.9560982391 + - -1.2089123174 + - 0.0051572616 + - - -1.1102218232 + - 0.6447946394 + - -0.3355777083 + - - -2.2018713113 + - -0.3133054968 + - 0.1169303045 + - - 2.1728647185 + - 1.3988718219 + - 0.5245250989 + - - 1.4158931698 + - 1.5705027301 + - -1.0611338331 + - - 0.8138864709 + - 2.516488013 + - 0.303896688 + - - 0.0808255493 + - 0.4082174928 + - 1.4326303215 + - - 1.1622238526 + - -0.9982707705 + - -1.3041251913 + - - -0.9656776154 + - 0.5696123511 + - -1.4184314836 + - - -1.4233719111 + - 1.6754690948 + - -0.1383694754 + - - -2.3742580167 + - -0.2256674187 + - 1.1921718929 + - - -1.9284845908 + - -1.3465354371 + - -0.095001779 + - - -3.1431949663 + - -0.0982757128 + - -0.3895152908 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 92c4a41e8c..0bb9f6e31b 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.067298083964666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0605499399 + - -0.000413202 + - -0.0001412601 + - - 0.5995798227 + - -7.35812e-05 + - 0.000235855 + - - -0.599487018 + - 0.0001634616 + - 0.0002688905 + - - -2.0604571048 + - 0.000414766 + - -4.93572e-05 + - - 2.4492817073 + - 0.8724297323 + - -0.5250208709 + - - 2.4488962821 + - -0.891092871 + - -0.4944741237 + - - 2.4498687697 + - 0.0171454873 + - 1.0180912409 + - - -2.448831239 + - 0.8634590315 + - -0.5411376435 + - - -2.4497362758 + - 0.0371897141 + - 1.0176862516 + - - -2.4492048582 + - -0.8991971642 + - -0.4776193124 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 7922146a0f..27e8b5dcfb 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 C u0 p0 c0 {1,T} {3,S} 6 C u0 p0 c0 {2,T} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 129.6281898558458 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 7.02478e-05 + - -5.07986e-05 + - 3.1288164598 + - - -3.18827e-05 + - 0.0002384358 + - 1.978880043 + - - -7.98238e-05 + - 5.66784e-05 + - 0.5995775659 + - - -2.72344e-05 + - -0.0002993484 + - -0.5995775593 + - - 1.43442e-05 + - -0.0002619228 + - -1.978880106 + - - 3.65494e-05 + - 0.0002789332 + - -3.1288164114 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index da3e324826..204259a11d 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.92997450903748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3365234769 + - 1.4435402519 + - -0.0081395669 + - - 0.2682219308 + - 0.4354279905 + - 0.359989703 + - - 0.8593313867 + - -1.2208644424 + - -0.0701061292 + - - -1.0603504674 + - 0.7043832928 + - -0.3248595064 + - - -2.1886726195 + - -0.2146396611 + - 0.1179594815 + - - 1.5067040233 + - 1.4411763208 + - -1.0854348651 + - - 2.2775612862 + - 1.2190388587 + - 0.4906018982 + - - 1.0136443269 + - 2.4432419334 + - 0.2901478274 + - - 0.1296495746 + - 0.4014501928 + - 1.4409521345 + - - -0.9131940791 + - 0.6378868556 + - -1.4062439048 + - - -1.3228258943 + - 1.7445591735 + - -0.1055483018 + - - -2.3464360902 + - -0.14739624 + - 1.196617492 + - - -3.1233332864 + - 0.0550277686 + - -0.3737968318 + - - -1.9647373605 + - -1.2525605876 + - -0.125191919 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 1f3ba23dc8..425695cf90 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.121554937379656 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3931879197 + - -0.2922947922 + - -0.0648765614 + - - 0.0961132939 + - 0.8998932685 + - 0.2855004229 + - - -1.2060553786 + - 0.4504296364 + - -0.3376342836 + - - -1.675512622 + - -0.7627515963 + - 0.2067937312 + - - 0.4218038532 + - 1.8549708923 + - -0.1198480221 + - - 0.0126794001 + - 0.9609828229 + - 1.3677684891 + - - -1.9679995483 + - 1.201890368 + - -0.1228543049 + - - -1.0899128365 + - 0.3837087032 + - -1.4246707734 + - - -0.9970120184 + - -1.4324659774 + - 0.0609594694 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index e97e0c37c0..fa79b16bf2 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.9398820879326735 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2307980489 + - -0.2710342808 + - 0.0082180719 + - - -0.0069165783 + - 0.5377157683 + - -0.0302433867 + - - -1.1898326705 + - -0.2547151827 + - -0.0431512893 + - - 1.2739129312 + - -1.2013498317 + - -0.5406935806 + - - 2.1316257687 + - 0.1122892573 + - 0.4642298953 + - - -0.0581845958 + - 1.131264479 + - -0.9514981032 + - - -0.0236508407 + - 1.2539208544 + - 0.8000437194 + - - -1.1483307231 + - -0.8584922225 + - 0.7052802718 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index daf039eea9..f7315a2fe6 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.61441668021712 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6199450506 + - -1.4397367308 + - -0.1019131657 + - - -0.4189085103 + - 0.00902891 + - 0.3187984149 + - - 0.690424339 + - 0.6053674279 + - -0.3411108541 + - - 1.9418543593 + - 0.1174362985 + - 0.0805308607 + - - -1.6253310986 + - 0.8625619177 + - -0.0145458123 + - - -0.7699152097 + - -1.4946623752 + - -1.1819508428 + - - 0.2329447391 + - -2.0646107867 + - 0.1624272388 + - - -1.4995961507 + - -1.8555780741 + - 0.3915059735 + - - -0.2348565805 + - 0.0461544535 + - 1.4032067535 + - - 2.0380011785 + - 0.1617847776 + - 1.1726590288 + - - 2.7026902173 + - 0.7551401501 + - -0.3651491477 + - - 2.119202679 + - -0.9130529852 + - -0.2435350002 + - - -2.5137563586 + - 0.4857657051 + - 0.4932807979 + - - -1.8067484995 + - 0.8453163593 + - -1.090628477 + - - -1.4573789253 + - 1.8950609808 + - 0.2898487223 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index e8f9a6691e..c1722f85c2 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.542200880575482 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9691475225 + - -1.3458686693 + - 0.0794106004 + - - 1.439129744 + - -0.0548183669 + - -0.5328252535 + - - 0.5626282959 + - 0.7728808852 + - 0.4065877202 + - - 0.1245670731 + - 2.0694932947 + - -0.2641190751 + - - -0.6347634552 + - -0.008930556 + - 0.9534431576 + - - -1.8043925656 + - -0.6403788446 + - -0.2908688 + - - 1.1665889891 + - -2.0505989588 + - 0.3068439166 + - - 2.5058190316 + - -1.1473869462 + - 1.0101388173 + - - 2.6583209314 + - -1.8481102659 + - -0.5999493129 + - - 0.8715355451 + - -0.2750512387 + - -1.4421736745 + - - 2.2800486722 + - 0.5693397623 + - -0.8470315001 + - - 1.1699162536 + - 1.0279245145 + - 1.2851102042 + - - -0.4468070234 + - 2.6981626739 + - 0.4217284911 + - - -0.5039918403 + - 1.8594057807 + - -1.1312224006 + - - 0.9897269648 + - 2.6410530315 + - -0.6038014842 + - - -1.2401329078 + - 0.643285245 + - 1.5847932602 + - - -0.3133841315 + - -0.8408243321 + - 1.5776643924 + - - -1.0316145163 + - -1.6276772786 + - -0.763182806 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 14f0954b86..2cc5ca4fd9 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.295847632313606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7182076514 + - -0.7826320562 + - 0.0030555215 + - - -0.4581076369 + - 0.003034241 + - -0.3439242103 + - - -0.586181966 + - 1.4536212892 + - 0.1067436123 + - - 0.7662501857 + - -0.6781659944 + - 0.2755507891 + - - 2.0719508222 + - -0.1190638382 + - -0.0524527376 + - - -1.6483443624 + - -1.8180042039 + - -0.3361100814 + - - -2.6027070946 + - -0.3366930289 + - -0.4543650774 + - - -1.8753709199 + - -0.7955803521 + - 1.0852724233 + - - -0.3280547242 + - -0.0118319638 + - -1.4335736397 + - - -1.4604783116 + - 1.9285278414 + - -0.3413531754 + - - -0.6993523555 + - 1.5063587479 + - 1.1937712875 + - - 0.2863559611 + - 2.0468160367 + - -0.1712885525 + - - 0.7705367943 + - -1.731121969 + - -0.019614884 + - - 0.6599394759 + - -0.6667347447 + - 1.365642183 + - - 2.1600110913 + - 0.8305309968 + - 0.2860356676 + - - 2.2112911019 + - -0.0939653713 + - -1.0558012632 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index 0cf0bad27e..05296a5d44 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.1617196738096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9929138493 + - -1.4548237663 + - -0.0958685222 + - - -0.8761661316 + - 0.000994836 + - 0.3385484375 + - - -2.1599707657 + - 0.7629338179 + - 0.018104124 + - - 0.3047480847 + - 0.7023902156 + - -0.3284955691 + - - 1.949786357 + - 0.0721390689 + - 0.1151550106 + - - -1.8651989854 + - -1.9254242123 + - 0.3599669536 + - - -1.1074282338 + - -1.5228293597 + - -1.182042697 + - - -0.1159744416 + - -2.0342045267 + - 0.1933650777 + - - -0.7095194122 + - 0.0290352487 + - 1.4200027689 + - - -3.0188322608 + - 0.3037957803 + - 0.5096551259 + - - -2.1001248079 + - 1.802829006 + - 0.3447103538 + - - -2.3521992999 + - 0.7590645238 + - -1.0583071429 + - - 0.3305590856 + - 1.7519162496 + - -0.0293298736 + - - 0.1958444558 + - 0.6836302259 + - -1.4148273082 + - - 1.8921081596 + - -1.0710086568 + - -0.579404249 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index 3d58277c7c..8e040284d6 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.43583878489675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.6941336447 + - 0.797575427 + - 0.0080754067 + - - -0.4470257918 + - -0.0063050396 + - -0.343029896 + - - -0.5680555888 + - -1.4502511882 + - 0.1299500579 + - - 0.7786853063 + - 0.6625488751 + - 0.2522875547 + - - 1.940333159 + - -0.03839344 + - -0.1772128893 + - - -1.6271327469 + - 1.825272966 + - -0.3542528783 + - - -2.5836955973 + - 0.3439314314 + - -0.4305622099 + - - -1.8405888868 + - 0.8305132459 + - 1.0912673595 + - - -0.3172757001 + - -0.0030541688 + - -1.430440985 + - - 0.3269986208 + - -2.0198688478 + - -0.1146630634 + - - -0.7073973026 + - -1.4844461611 + - 1.2146030293 + - - -1.4269090462 + - -1.939812786 + - -0.332200616 + - - 0.7014029919 + - 0.6483150456 + - 1.3481523935 + - - 0.8205659371 + - 1.7094894206 + - -0.0708849841 + - - 2.7145447718 + - 0.3753989283 + - 0.2129863293 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 62e3800492..b6b09e621e 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.8854868248907 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4562602619 + - -1.5174325929 + - -0.1897890643 + - - -0.4299800972 + - -0.0064432303 + - 0.0282023161 + - - -0.4944381473 + - 0.2375906685 + - 1.4712030964 + - - -1.6476887476 + - 0.6346411254 + - -0.6238678891 + - - 0.8420651001 + - 0.5902169723 + - -0.598263686 + - - 2.0489022166 + - 0.045597127 + - 0.0228297616 + - - -1.3858134846 + - -1.9311960965 + - 0.2003975255 + - - 0.3670418276 + - -2.0001550538 + - 0.3400827729 + - - -0.3795138127 + - -1.7631395587 + - -1.2518820127 + - - 0.4039577994 + - -0.006508038 + - 1.8779405751 + - - -0.6302586008 + - 1.2280543898 + - 1.6473808623 + - - -1.6381166211 + - 1.7192601188 + - -0.4844612681 + - - -2.5609915599 + - 0.2416110439 + - -0.1767430547 + - - -1.6693947211 + - 0.4328828808 + - -1.6963172439 + - - 0.810159399 + - 0.4398758392 + - -1.6863286331 + - - 0.8305898712 + - 1.6690624134 + - -0.4211690971 + - - 2.2770754355 + - -0.8631315525 + - -0.3598429562 + - - 2.8452000217 + - 0.6451753982 + - -0.1449775361 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index 496b3a9319..43e719b12d 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.61785314766181 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7983809694 + - 0.9199675661 + - 1.2665944247 + - - 0.6613293385 + - 0.0812181921 + - 5.51396e-05 + - - -0.913594012 + - -0.8581107708 + - 0.0008322714 + - - -2.1581816728 + - 0.4448817902 + - 0.0002726609 + - - 1.7438102737 + - -0.9964442498 + - -0.0285363247 + - - 0.7738602922 + - 0.9619425947 + - -1.2399589295 + - - 1.7718859018 + - 1.4176371549 + - 1.2768207029 + - - 0.0336440247 + - 1.6957924475 + - 1.3198071587 + - - 0.7189973897 + - 0.2947633601 + - 2.1561251231 + - - -3.122459305 + - -0.0610077712 + - 0.0146563861 + - - -2.1064126166 + - 1.0574738367 + - -0.8980209376 + - - -2.089690903 + - 1.0744561384 + - 0.8857443781 + - - 2.7292456912 + - -0.5253068778 + - -0.0240777754 + - - 1.6718559931 + - -1.6480293081 + - 0.8437021821 + - - 1.6614933712 + - -1.6113393389 + - -0.9260042062 + - - 0.0166577754 + - 1.7468669503 + - -1.2458257257 + - - 1.7520955062 + - 1.4499134949 + - -1.2583290914 + - - 0.6649961574 + - 0.3691568859 + - -2.1484763628 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index a101d616d4..9b645bb894 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.416426480415357 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1191432027 + - -0.8422938759 + - -1.4499261637 + - - -0.2419547842 + - -0.3886815167 + - 0.0034073363 + - - -0.9361973358 + - 1.3124523532 + - -0.0714955813 + - - -1.2089554199 + - -1.3013370384 + - 0.7506665169 + - - 1.1186042806 + - -0.3992688518 + - 0.714306424 + - - 2.2337266164 + - 0.3875486341 + - 0.0400586524 + - - 0.4848251055 + - -0.1536306476 + - -2.0403684206 + - - 0.3524863736 + - -1.8272612837 + - -1.485973996 + - - -1.1031160201 + - -0.916163266 + - -1.9144765362 + - - -1.0705889698 + - 1.4799166319 + - 1.2525034647 + - - -0.8346110974 + - -2.3288400076 + - 0.739282655 + - - -2.1956998472 + - -1.2843153672 + - 0.2884743337 + - - -1.3130683388 + - -0.9921069152 + - 1.7924621856 + - - 1.4219092665 + - -1.4482036813 + - 0.8118592321 + - - 0.9707856165 + - -0.0287355553 + - 1.7330766627 + - - 1.9379396481 + - 1.4240137348 + - -0.1239143053 + - - 2.5061587224 + - -0.045037399 + - -0.9233522 + - - 3.1284719723 + - 0.3853219967 + - 0.6632796296 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index 266e6265e9..a07640e9e7 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.424619398944746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2520048351 + - -0.8020963904 + - 0.3354482096 + - - -7.30425e-05 + - -0.0050402104 + - -0.016344613 + - - 0.0010145481 + - 0.1954161128 + - -1.4722800647 + - - 0.0038283343 + - 1.3203124476 + - 0.7520588071 + - - 1.246824533 + - -0.8095856312 + - 0.3361647818 + - - -1.2601521894 + - -1.7489389709 + - -0.2047465655 + - - -2.1527013687 + - -0.2459268801 + - 0.0634354439 + - - -1.2941939211 + - -1.0058248133 + - 1.4067499148 + - - -0.8111738434 + - 0.7353434196 + - -1.7519698606 + - - 0.817248107 + - 0.7293878138 + - -1.7515843116 + - - -0.878300506 + - 1.9132562416 + - 0.4994309222 + - - 0.8904998625 + - 1.9069631484 + - 0.5007153366 + - - 0.0025122532 + - 1.1550050349 + - 1.831913445 + - - 1.2501691073 + - -1.7558269973 + - -0.2051072028 + - - 2.1509445279 + - -0.2581704638 + - 0.0658727632 + - - 1.2865961963 + - -1.0147216173 + - 1.407287454 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index de02d757d7..f6e9c5894a 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.165623126919954 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8362638333 + - 0.7223625518 + - 1.2525413765 + - - 0.343287334 + - 0.0056979685 + - 1.44078e-05 + - - -1.4923300309 + - -0.076134733 + - -7.4841e-05 + - - 0.8366260183 + - 0.7180108302 + - -1.2548613451 + - - 0.8125069609 + - -1.4474174006 + - 0.002543515 + - - 0.4878165128 + - 1.7563475639 + - 1.2747351014 + - - 0.4789141289 + - 0.2225434032 + - 2.1525864754 + - - 1.9297301263 + - 0.7334079458 + - 1.2693610035 + - - -1.705956077 + - 1.2478201056 + - -0.0009285692 + - - 0.4796078259 + - 0.2149858937 + - -2.1532488869 + - - 0.4881022189 + - 1.751871847 + - -1.2808560654 + - - 1.9300985425 + - 0.7290378056 + - -1.2713604882 + - - 0.4564137637 + - -1.9744340035 + - 0.8888328505 + - - 1.9042671768 + - -1.4777846745 + - 0.0024342876 + - - 0.4561813965 + - -1.9775638583 + - -0.8817859773 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index 723f75710e..63027ee0dd 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 73.62262966211311 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9978189461 + - 0.0369591817 + - 9.25639e-05 + - - 0.5502847351 + - 0.0167283144 + - -0.0001580661 + - - -0.1908855697 + - 1.1072143724 + - -6.22259e-05 + - - -1.4081022837 + - 0.5940177201 + - 6.76167e-05 + - - -1.3989733686 + - -0.7515824887 + - 7.02322e-05 + - - -0.14279949 + - -1.0986353732 + - -5.88988e-05 + - - 2.3537250106 + - 0.5490554337 + - 0.8905634866 + - - 2.3537848247 + - 0.5537465425 + - -0.8876130057 + - - 2.3341544152 + - -0.9948555685 + - -0.0025694357 + - - -2.3033483729 + - 1.1901184071 + - 0.0001205804 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index 84595f6ca4..b27e0477fc 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.75388073932241 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3948618967 + - -1.1751977462 + - 0.3377767692 + - - 0.6113668285 + - 0.1293470746 + - 0.4546159602 + - - 1.3008670682 + - 1.2577343089 + - -0.3118595761 + - - -0.7840974412 + - -0.0702016362 + - -0.119144689 + - - -1.8192751912 + - 0.2372895606 + - 0.7089791666 + - - -0.9638248771 + - -0.4734225865 + - -1.2513616665 + - - 0.9215438613 + - -1.9792459135 + - 0.902936199 + - - 1.4451394282 + - -1.4798793416 + - -0.7073991953 + - - 2.4101598883 + - -1.0425396557 + - 0.7139796427 + - - 0.5301112362 + - 0.4095397049 + - 1.5094061 + - - 0.7520663539 + - 2.196866384 + - -0.2255627096 + - - 1.3661963741 + - 0.9969795044 + - -1.3683885032 + - - 2.3099382171 + - 1.414674927 + - 0.0715507707 + - - -1.6713196675 + - 0.6044728776 + - 1.6299433106 + - - -2.7563004496 + - 0.1553932738 + - 0.3532427654 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index 4726368359..3b8cd2db49 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.651130585735153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2659752742 + - 0.1058956058 + - -3.49934e-05 + - - 0.7741224913 + - 0.2177272134 + - 1.18059e-05 + - - -0.2311525092 + - -1.1792151366 + - 2.87572e-05 + - - -1.6638539062 + - -0.2394700596 + - -5.56475e-05 + - - -1.3840053912 + - 1.0892343578 + - -9.7714e-06 + - - 0.0168245923 + - 1.3488859845 + - 3.69736e-05 + - - 2.7075381449 + - 1.101727832 + - 0.0003842442 + - - 2.630023326 + - -0.4240622933 + - -0.881268297 + - - 2.6300510593 + - -0.4248266707 + - 0.8807262663 + - - -2.6298166941 + - -0.7170987379 + - -7.6939e-05 + - - -2.1429371341 + - 1.8579446912 + - -2.8535e-06 + - - 0.449203082 + - 2.3401187529 + - 8.72605e-05 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index 15eeb41e51..4ba2293c0d 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.466934907882855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0843491717 + - 1.2620484493 + - -0.1116821227 + - - 0.4014112844 + - 8.7893e-06 + - 0.3946977078 + - - 1.0842537545 + - -1.2620989177 + - -0.1116456629 + - - -1.3842730594 + - 4.25238e-05 + - 0.0172421929 + - - 0.5958761571 + - 2.1565089902 + - 0.2715261607 + - - 1.0527377339 + - 1.2994221191 + - -1.2030419471 + - - 2.1330555112 + - 1.2759108617 + - 0.1945698713 + - - 0.4146222042 + - 2.54441e-05 + - 1.4876123389 + - - 0.5956930136 + - -2.1565171626 + - 0.2715441308 + - - 1.0526763041 + - -1.2994731053 + - -1.2030073378 + - - 2.1329475329 + - -1.2760686152 + - 0.194638514 + - - -1.2493247708 + - -0.0002388383 + - -1.3179363509 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index 833878020c..9c6de8244e 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.9940163127538 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1784425048 + - -0.7940166341 + - 0.1028340493 + - - 0.0016680241 + - 0.0405565916 + - -0.3656915963 + - - -0.0654932393 + - 1.365435173 + - 0.1634093834 + - - 1.3263496925 + - -0.5342842445 + - 0.0894895087 + - - -1.1818822139 + - -0.8575372053 + - 1.1924246152 + - - -2.1241918279 + - -0.3524750438 + - -0.2196470261 + - - -1.1252437792 + - -1.8041929718 + - -0.3066127174 + - - -0.0066049379 + - 0.0905252388 + - -1.4624847684 + - - -0.9070651659 + - 1.7557482753 + - -0.0913857694 + - - 1.4701533179 + - -1.5360667247 + - -0.3168611399 + - - 1.3522740064 + - -0.5914275951 + - 1.1791478662 + - - 2.1490552441 + - 0.0984103646 + - -0.2416478976 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index 8c3d8f6296..6ccb0b1c1b 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.70659967191136 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.253817191 + - -4.9532e-06 + - -3.73521e-05 + - - -0.1156175547 + - 2.95326e-05 + - -8.74248e-05 + - - -1.3324832515 + - 6.15559e-05 + - -0.0001342557 + - - 1.8028762972 + - 0.9298563913 + - -2.07304e-05 + - - 1.8028305968 + - -0.9298933411 + - -2.08201e-05 + - - -2.3952063751 + - 9.09833e-05 + - -0.0001810534 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynylidyne.yml b/input/reference_sets/main/2-Propynylidyne.yml index c117037b4a..6427eb277e 100644 --- a/input/reference_sets/main/2-Propynylidyne.yml +++ b/input/reference_sets/main/2-Propynylidyne.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p1 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 172.85599517208558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1447465854 + - -0.0010524717 + - 0.0 + - - -0.09083695 + - 0.0001698443 + - 0.0 + - - -1.4221981351 + - 0.0002010303 + - 0.0 + - - 2.2097309984 + - 0.0040895832 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + symbols: + - C + - C + - C + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index b0ffd0fe0a..3b6f3b5494 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.703207996852342 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.8037669211 + - -1.5176975877 + - 0.2245786874 + - - -0.794839241 + - -0.0054230105 + - 0.0109333768 + - - -0.8687830345 + - 0.7100482417 + - 1.3584915527 + - - -2.0019100301 + - 0.3918992922 + - -0.8429760706 + - - 0.4602709301 + - 0.4246691491 + - -0.7622417099 + - - 2.0683448379 + - 0.0798647591 + - 0.0122764108 + - - -1.7380507955 + - -1.8282450825 + - 0.6964819934 + - - 0.0160924792 + - -1.8297390937 + - 0.8730870412 + - - -0.7151027091 + - -2.0502175687 + - -0.7262008338 + - - -0.8906296848 + - 1.7945095436 + - 1.2234567884 + - - -1.7756103915 + - 0.4196334478 + - 1.8929357896 + - - -0.0102744512 + - 0.4620970345 + - 1.9834171242 + - - -2.0162263872 + - 1.4690115064 + - -1.0257116595 + - - -2.9325964678 + - 0.1240426101 + - -0.3389665311 + - - -1.9844315761 + - -0.1162599299 + - -1.8099573856 + - - 0.4498487091 + - 1.5087286386 + - -0.8955593419 + - - 0.4559597231 + - -0.0181046221 + - -1.7591782915 + - - 2.1016739253 + - -1.2342691387 + - -0.2429422852 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index 846a661d76..6a1f52b3c0 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -76.46227769801794 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8877590555 + - -0.55594052 + - 0.0003534396 + - - 0.6916983235 + - 0.3459358288 + - -0.0002410681 + - - 0.7445629762 + - 1.5503361426 + - -0.0004085203 + - - -0.691716373 + - -0.3459845781 + - -0.0002404806 + - - -0.744632296 + - -1.5503804776 + - -0.0004083902 + - - -1.8877020725 + - 0.5559937555 + - 0.0003533599 + - - 1.8550089119 + - -1.2130968872 + - -0.869513464 + - - 2.7943282167 + - 0.0423757316 + - -0.0035359883 + - - 1.8586302572 + - -1.2061531495 + - 0.8756420016 + - - -2.7943701821 + - -0.0421688111 + - -0.0035540801 + - - -1.8584595529 + - 1.2062032633 + - 0.87564082 + - - -1.8548166931 + - 1.213167615 + - -0.8694955097 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 71354ef4ab..32cdb510c7 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.780120600946233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0568205109 + - -1.2528095818 + - 0.2171993457 + - - -1.3718196544 + - -0.5784634133 + - -0.1803266935 + - - -1.1710485413 + - 0.8956831736 + - 0.0597570361 + - - 0.10011828 + - 1.2746939704 + - 0.0850023375 + - - 1.2643386671 + - -0.0330477608 + - -0.0920664683 + - - 0.1488108319 + - -2.1585562593 + - -0.3479729203 + - - -0.0517266369 + - -1.4891833523 + - 1.2817544923 + - - -2.205874755 + - -0.9906148669 + - 0.3889685126 + - - -1.5880643269 + - -0.7464735525 + - -1.2419085134 + - - -1.9970811672 + - 1.5902807382 + - 0.1280112584 + - - 0.4619399398 + - 2.2886865724 + - 0.1744185082 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index e8575aca29..0fab6ad3c5 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.24242777150858 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9727823989 + - -1.1824995118 + - 0.8500237306 + - - -0.7000435535 + - -0.3216315034 + - -0.3819567139 + - - -1.8024936072 + - 0.7213527045 + - -0.5478562049 + - - 0.7000386451 + - 0.321630151 + - -0.3819522096 + - - 1.8024962439 + - -0.7213447037 + - -0.5478574565 + - - 0.9727769215 + - 1.1824906603 + - 0.8500327413 + - - -1.9294876521 + - -1.6979644867 + - 0.7484922497 + - - -0.2045931742 + - -1.9415279356 + - 1.0025886191 + - - -1.0270749784 + - -0.57026352 + - 1.7527901077 + - - -0.7342496397 + - -0.9776686456 + - -1.2598590591 + - - -1.8624353843 + - 1.3776402134 + - 0.3229814113 + - - -2.7763145899 + - 0.2412985629 + - -0.6607151702 + - - -1.6304272221 + - 1.3448701215 + - -1.4275889071 + - - 0.7342587296 + - 0.9776736797 + - -1.2598504601 + - - 1.8625582632 + - -1.3775531717 + - 0.3230313438 + - - 2.7762862778 + - -0.2412617748 + - -0.6608590108 + - - 1.6303696292 + - -1.3449457022 + - -1.4275191852 + - - 1.026571932 + - 0.5703128861 + - 1.7528686709 + - - 0.2048605549 + - 1.9418515707 + - 1.0023176866 + - - 1.9297237482 + - 1.6975514215 + - 0.7487183809 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index 85430ac8d2..1dde750e61 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.285000656772556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0047010314 + - -1.3418112046 + - 0.0001442265 + - - -1.2401763169 + - -1.32439e-05 + - -9.92132e-05 + - - -0.0047446278 + - 1.3418036641 + - 0.0001434279 + - - 1.3305490477 + - 0.6611614652 + - -8.48166e-05 + - - 1.3305737832 + - -0.6611299231 + - -8.73579e-05 + - - -0.1354855074 + - -1.9706510103 + - -0.881881141 + - - -0.1353250184 + - -1.9702467941 + - 0.8824883659 + - - -0.1353731305 + - 1.9702435515 + - 0.88248441 + - - -0.1355276443 + - 1.9706418077 + - -0.8818840662 + - - 2.2372070266 + - 1.2535766884 + - -0.0001546572 + - - 2.237262314 + - -1.2534963498 + - -0.0001583798 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index c7e15fcc10..01bdb3015d 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.40981538240933 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4277244663 + - 1.1681458595 + - 0.1745413703 + - - 0.9746703922 + - 0.9922182538 + - -0.236153102 + - - 0.6094568786 + - -0.7699455117 + - -0.3909789185 + - - 0.7293765471 + - -1.34999496 + - 0.9744003048 + - - -1.1753181018 + - -0.6175067996 + - -0.737075903 + - - -1.9346399612 + - 0.0003702246 + - 0.3879982126 + - - -2.6902136551 + - 1.0815673582 + - 0.2645919592 + - - 2.6575959055 + - 2.2252213229 + - 0.3071369507 + - - 3.1053165375 + - 0.7645283055 + - -0.5790942747 + - - 2.6175101452 + - 0.6542659879 + - 1.116231811 + - - 0.7629802422 + - 1.4460634038 + - -1.2076509787 + - - 0.2904344971 + - 1.4038144462 + - 0.5064937976 + - - -1.4894903272 + - -1.649872559 + - -0.9055901717 + - - -1.283201037 + - -0.0641373841 + - -1.6723222269 + - - -1.8275410777 + - -0.4896600363 + - 1.3494770229 + - - -2.8065911571 + - 1.587921578 + - -0.6873693228 + - - -3.2266750063 + - 1.4921734238 + - 1.1097324281 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index bbdea4f136..e3e6b4fdbc 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.63788356898529 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3920132479 + - -1.4192561459 + - -0.3145925176 + - - -1.1508506062 + - -0.0390088865 + - 0.2901354896 + - - -2.475965002 + - 0.6744270804 + - 0.5394257818 + - - -0.254590644 + - 0.8281746983 + - -0.5930087547 + - - 1.110325728 + - 0.2399324522 + - -0.9268166242 + - - 2.1955960765 + - -0.0477390764 + - 0.5040772864 + - - -2.0730888191 + - -2.0011338377 + - 0.3084520503 + - - -0.4702611924 + - -1.9948330089 + - -0.4175200539 + - - -1.8431224667 + - -1.3307218689 + - -1.3072025126 + - - -0.6495459983 + - -0.1653587638 + - 1.2553873587 + - - -3.1147827642 + - 0.0981936209 + - 1.2105590673 + - - -3.0192090529 + - 0.8147622191 + - -0.3991820731 + - - -2.3183986507 + - 1.6582646806 + - 0.9850168654 + - - -0.7778875339 + - 1.0197266279 + - -1.5382375883 + - - -0.1109715266 + - 1.7976570824 + - -0.1083150082 + - - 1.0237990526 + - -0.6851377835 + - -1.4947354804 + - - 1.6716596222 + - 0.9376916806 + - -1.5487702075 + - - 1.5308347382 + - -1.0909006171 + - 1.0184507495 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index a98d0ac08d..f17abc04f0 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.15936183986164 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1670815726 + - 1.605319648 + - 0.4194248105 + - - 0.4406924887 + - 0.2783374522 + - 0.590888089 + - - 1.3241965535 + - -1.0672915705 + - -0.2754322726 + - - -1.057620424 + - 0.3605527568 + - 0.256439036 + - - -1.3345907145 + - 0.6442457483 + - -1.216194055 + - - -1.8036239898 + - -0.8886032944 + - 0.7108933721 + - - 1.2070139109 + - 1.9030479754 + - -0.6295224445 + - - 0.6522861227 + - 2.393721708 + - 0.9737971393 + - - 2.1910189618 + - 1.535301588 + - 0.7836003557 + - - 0.5225739622 + - -0.0256260749 + - 1.6385199432 + - - 1.4333713194 + - -0.4472413669 + - -1.4590611925 + - - -1.4336409572 + - 1.2098343637 + - 0.8406148315 + - - -1.014326939 + - -0.1955966208 + - -1.8362199805 + - - -2.4045746809 + - 0.783218616 + - -1.3781561264 + - - -0.8287501438 + - 1.5445680012 + - -1.5678521472 + - - -2.8765081451 + - -0.7788746975 + - 0.5443578189 + - - -1.6452291973 + - -1.0821125549 + - 1.7741565996 + - - -1.462012668 + - -1.7626896735 + - 0.153974049 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index ecf2737ebe..d74c9590b5 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.76466713154713 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9413788724 + - -0.5153730706 + - 0.443306577 + - - 0.7441852979 + - 0.2598427145 + - -0.0508825674 + - - -0.6218713057 + - -0.2320774937 + - 0.4037134263 + - - -1.0671903005 + - -1.3493557243 + - -0.5485505045 + - - -1.6399009892 + - 0.8980670058 + - 0.4384608947 + - - 0.8650623765 + - 1.2156317057 + - -0.7797821074 + - - 2.8233686289 + - -0.255591429 + - -0.1362694812 + - - 1.761331437 + - -1.5905451892 + - 0.4041936842 + - - 2.1121306205 + - -0.2562368575 + - 1.4914856959 + - - -0.5029854823 + - -0.6614241321 + - 1.4041001811 + - - -0.3471402151 + - -2.1678493629 + - -0.5907920121 + - - -2.0235813301 + - -1.7606448126 + - -0.2243064328 + - - -1.191578757 + - -0.9514752077 + - -1.5571405382 + - - -1.7472346045 + - 1.3399214179 + - -0.5517492569 + - - -1.3324616117 + - 1.6900120492 + - 1.1217377187 + - - -2.6119571478 + - 0.5221592882 + - 0.7607103431 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index 1f847dd659..cae8e623c5 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.19773118408723 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.572589757 + - -0.0278115847 + - 0.0002443998 + - - 1.2625202469 + - 0.7438873991 + - -0.0003706331 + - - -1.0149e-06 + - -0.0812326219 + - -5.85692e-05 + - - -1.2625193889 + - 0.7438901089 + - 0.000269006 + - - -2.5725883692 + - -0.0278105397 + - -6.07279e-05 + - - -2.4764e-06 + - -1.4089927916 + - -6.36812e-05 + - - 2.6591208267 + - -0.6643191305 + - -0.8815379026 + - - 3.4192086315 + - 0.6590181659 + - 5.1806e-05 + - - 2.6587592884 + - -0.6634249708 + - 0.882709491 + - - 1.2291196825 + - 1.4108083302 + - 0.8684433691 + - - 1.2293289793 + - 1.4097794525 + - -0.8699854997 + - - -1.229222946 + - 1.4106833711 + - -0.8686477161 + - - -1.2292200429 + - 1.4099083505 + - 0.8697821467 + - - -2.6589383827 + - -0.6634785772 + - -0.8824680445 + - - -2.658936065 + - -0.6642644105 + - 0.8817787394 + - - -3.4192094519 + - 0.6590164077 + - 0.0002614109 + - - 0.9199554064 + - -1.9776512477 + - -0.0002414542 + - - -0.9199584532 + - -1.9776555615 + - 9.48878e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 461a2213b0..5c048f35d2 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.335066917769508 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1225843544 + - 0.0257209877 + - 3.22163e-05 + - - 0.6318236957 + - 0.0252371512 + - -6.83459e-05 + - - -0.025793687 + - -1.0992797029 + - -5.2628e-05 + - - -1.3699015445 + - -0.7631426368 + - 3.54649e-05 + - - -1.4769771835 + - 0.5685109247 + - 3.35636e-05 + - - -0.2567671654 + - 1.1414225355 + - -2.61737e-05 + - - 2.5070682515 + - 0.5422971978 + - -0.8797030674 + - - 2.5069067462 + - 0.5382255936 + - 0.8822315601 + - - 2.4933119385 + - -0.9968238464 + - -0.0022403292 + - - -2.4795866959 + - 0.9622602712 + - 5.10874e-05 + - - -0.0119142821 + - 2.1887902045 + - -8.21369e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index 2c1a5f07f9..add825e52f 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.56444919554462 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4642792909 + - -0.1941909343 + - -2.8924e-06 + - - 0.9743703277 + - -0.0273650237 + - 4.4199e-06 + - - 0.0762778018 + - -1.0510972077 + - 3.5063e-06 + - - -1.5434111741 + - -0.4960050803 + - -1.733e-06 + - - -1.0381082848 + - 1.1368424776 + - -1.0772e-06 + - - 0.3169602164 + - 1.2404036539 + - 1.9652e-06 + - - 2.742269533 + - -1.2473885989 + - 0.0001246731 + - - 2.9108844404 + - 0.2729329389 + - 0.8794691644 + - - 2.9108505372 + - 0.2727082289 + - -0.8796123722 + - - 0.2902753063 + - -2.1083888822 + - 6.5799e-06 + - - -1.7646338305 + - 1.9329101167 + - -6.992e-07 + - - 0.842256687 + - 2.1857496868 + - 4.8522e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index 50e3ad6d77..b9412a7bbf 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.237634935818278 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.4821267307 + - -1.2284112614 + - 0.3002418216 + - - -0.8824227983 + - -1.0091642509 + - -0.3262932009 + - - -1.4343243668 + - 0.3416543397 + - 0.1236054601 + - - -0.3385546941 + - 1.3691165243 + - 0.0657564125 + - - 0.9387543321 + - 1.0332584183 + - -0.082310268 + - - 1.4206582604 + - -0.2383377093 + - -0.1200065628 + - - 0.4050028476 + - -1.1871985697 + - 1.3931753245 + - - 0.9164619334 + - -2.1847664199 + - 0.0157112022 + - - -0.7739513207 + - -1.0261252221 + - -1.4135529773 + - - -1.5486377905 + - -1.8273330052 + - -0.0479567433 + - - -2.2642513145 + - 0.6456510214 + - -0.51811385 + - - -1.8423806368 + - 0.2670181997 + - 1.1367119163 + - - -0.5842816926 + - 2.4218454489 + - 0.1025826554 + - - 1.7332966688 + - 1.7588876011 + - -0.1945063765 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index 876dd98043..a6fcb02300 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {6,S} 10 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.55116272499956 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2122937382 + - -0.1862646856 + - 0.0 + - - 1.0463832848 + - -0.0056896068 + - 0.0 + - - 0.053619757 + - 1.1502014112 + - 0.0 + - - 0.0417392733 + - -0.9643401547 + - 0.0 + - - -0.9524754296 + - 0.0317174201 + - 0.0 + - - -2.2519301479 + - -0.1554716414 + - 0.0 + - - 0.0897159318 + - 1.7686373948 + - -0.894022622 + - - 0.0897159318 + - 1.7686373948 + - 0.894022622 + - - -2.9164437683 + - 0.6950545638 + - 0.0 + - - -2.6688376616 + - -1.152034722 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index 14af90c220..d4733c9b08 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.32547078937225 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4307435062 + - -0.1665889805 + - -2.56236e-05 + - - 0.9427207919 + - -0.0375787237 + - 4.40876e-05 + - - 0.04576767 + - -1.0592281087 + - 3.43547e-05 + - - -1.5520865395 + - -0.4463548212 + - -1.86722e-05 + - - -0.9117529681 + - 1.1442646193 + - -4.8115e-06 + - - 0.3804143231 + - 1.2194599789 + - 2.26708e-05 + - - 2.7353163414 + - -1.2118953621 + - 0.00098856 + - - 2.8529605897 + - 0.3223970841 + - 0.8783540185 + - - 2.8527444222 + - 0.3205812427 + - -0.8795290339 + - - 0.2469934116 + - -2.11762323 + - 4.57306e-05 + - - -1.5624043943 + - 2.0067847127 + - -7.2588e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 351e674320..3f2f32a13e 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.75269963113857 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.2226913741 + - -0.1508237563 + - 0.0 + - - 2.0796656915 + - -0.0439055976 + - 0.0 + - - 0.647573186 + - 0.0456476067 + - 0.0 + - - -0.1780404517 + - -1.038072169 + - 0.0 + - - -1.7961346259 + - -0.5125940523 + - 0.0 + - - -1.250028904 + - 1.117304444 + - 0.0 + - - 0.0337600058 + - 1.273016426 + - 0.0 + - - 0.0987523163 + - -2.0787149326 + - 0.0 + - - -1.9507750913 + - 1.9390253764 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index 009ac3e1e4..9db6dbcad9 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.532199930058805 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1492567652 + - 0.0070917091 + - -0.0064258622 + - - 0.6675963108 + - 0.1089248985 + - -0.000426668 + - - -0.017885514 + - 1.1703896428 + - -0.0256108522 + - - -1.4266386911 + - 0.7657289157 + - 0.0293116135 + - - -1.3912276337 + - -0.7712127438 + - -0.0402575146 + - - 0.013067978 + - -1.0856730105 + - 0.0436247963 + - - 2.4799508135 + - -0.565602671 + - -0.8729348721 + - - 2.582270847 + - 1.0021679861 + - -0.0341631709 + - - 2.4881039941 + - -0.5191605708 + - 0.8861832005 + - - -1.8729815432 + - 1.1324262727 + - 0.9551945466 + - - -1.9777199567 + - 1.2087655281 + - -0.7997234372 + - - -1.7711541623 + - -1.1659419474 + - -0.9827886759 + - - -1.9017357259 + - -1.2631946903 + - 0.7853005915 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index 6b902f9e25..c797591854 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.435702036992442 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0959912043 + - 0.0141399008 + - 6.07949e-05 + - - 0.615276598 + - 0.1109005785 + - -0.0001090644 + - - -0.2545012839 + - 1.1482347389 + - -5.39553e-05 + - - -1.524593283 + - 0.513582435 + - 6.94414e-05 + - - -1.424563217 + - -0.7822188704 + - 3.94399e-05 + - - -0.0638508041 + - -1.0456639621 + - -6.46748e-05 + - - 2.4445630991 + - -0.5275044566 + - -0.8794665851 + - - 2.4448611698 + - -0.5206885488 + - 0.8836618872 + - - 2.534726968 + - 1.0092088597 + - -0.0037994402 + - - -0.0275401105 + - 2.1992562179 + - -9.34454e-05 + - - -2.5069015875 + - 0.9594257982 + - 0.0001356036 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index 244002e7da..50ed06c7f2 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.62696587989349 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1633561962 + - -0.1480308398 + - -2.18723e-05 + - - -0.232650515 + - 0.3978822253 + - -2.85204e-05 + - - -1.2272836619 + - -0.2769435423 + - 5.9295e-06 + - - 1.6971694852 + - 0.2228500526 + - 0.8779056017 + - - 1.6981317855 + - 0.2247741532 + - -0.8765300683 + - - 1.1505321145 + - -1.2353705947 + - -0.0011415726 + - - -0.3117981776 + - 1.5041864142 + - 2.09591e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index 087f0d9d65..cbbaa75622 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.333185012956051 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8314697857 + - -0.0931749342 + - 6.9858e-06 + - - 0.415722244 + - 0.37238931 + - -2.08967e-05 + - - -0.527353436 + - -0.469121319 + - -1.84543e-05 + - - -1.7719870033 + - 0.168816158 + - 1.08309e-05 + - - 2.3577552734 + - 0.2828184373 + - 0.8791388633 + - - 2.3580790471 + - 0.2836177905 + - -0.8785834037 + - - 1.8704017162 + - -1.1805530859 + - -0.0004648127 + - - 0.189847132 + - 1.4389502954 + - -4.0523e-06 + - - -2.3918652684 + - -0.5667997226 + - 3.94031e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index 2b0117c12a..8fbb5b6218 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -101.60600166774623 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3895690603 + - -0.1221765449 + - -0.0001943063 + - - -0.0886160311 + - 0.1256460216 + - -0.000570993 + - - -0.6264273725 + - 1.1997582044 + - 8.17652e-05 + - - 1.9168331797 + - 0.8258487122 + - -0.0183334905 + - - 1.6637012846 + - -0.6885271163 + - 0.8894487011 + - - 1.6608782773 + - -0.7228323045 + - -0.8676619224 + - - -0.7887315822 + - -1.030992069 + - -0.00013228 + - - -1.725859279 + - -0.7854352349 + - 0.0015426256 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 605b1adee5..88436282b4 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.416952218838176 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2833604571 + - -0.610814849 + - -0.0016921747 + - - -3.4987e-06 + - 0.1845486109 + - -6.81906e-05 + - - 2.24882e-05 + - 1.3918699601 + - 1.29587e-05 + - - -1.2833840526 + - -0.610779009 + - 0.0016655549 + - - 2.1353112248 + - 0.0566567975 + - -0.0983428219 + - - 1.3636080623 + - -1.1754973452 + - 0.9298362784 + - - 1.2802703464 + - -1.3375175933 + - -0.8160957821 + - - -1.3628633763 + - -1.1771755614 + - -0.928875847 + - - -2.1354093369 + - 0.0568506119 + - 0.0965396128 + - - -1.2809342607 + - -1.3360051075 + - 0.8174037524 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 9e2cc2a924..6370c21372 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.563597405172972 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3510696016 + - -0.3579670001 + - -2.9528e-05 + - - -0.0830763857 + - 0.1198024537 + - -0.0001157336 + - - -0.3601097225 + - 1.3158420001 + - -2.379e-06 + - - -1.1287692773 + - -0.8657293051 + - 4.611e-06 + - - 2.0192022658 + - 0.4987363182 + - -0.004417468 + - - 1.5453998047 + - -0.9780353579 + - -0.8769022754 + - - 1.5473041627 + - -0.970034517 + - 0.8820686264 + - - -2.1551829283 + - -0.5292029803 + - 0.0003489683 + - - -0.9111891568 + - -1.9248363554 + - -0.000234916 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index 19e59bfc05..ed8d1eb1da 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.19820198157815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3158069044 + - -0.9928961839 + - 7.45157e-05 + - - 0.4694065836 + - 0.2406599847 + - 0.0001738821 + - - 0.8273763156 + - 1.3649175973 + - -4.44606e-05 + - - -1.2854747323 + - -0.1479961468 + - -7.3867e-06 + - - 1.0824446778 + - -1.5881240173 + - -0.8818446864 + - - 2.3646420609 + - -0.7079140732 + - 0.0047286117 + - - 1.0756922572 + - -1.5939509957 + - 0.8761069464 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 282f3ebd3d..bc42df2474 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.8777122582979036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1647236343 + - -0.0982583775 + - 1.8977e-06 + - - -0.2472651951 + - 0.4321836987 + - 3.81e-06 + - - -1.2538437061 + - -0.174105128 + - -8.602e-07 + - - 1.6785343483 + - 0.2895026399 + - -0.8783372227 + - - 1.1688260985 + - -1.189918213 + - 0.0001213027 + - - 1.6786385671 + - 0.2897046704 + - 0.8781885552 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 0bae45cc00..2d21d60c53 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.80516624866419 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 3.3443e-06 + - 0.597758051 + - - -0.0 + - -3.3443e-06 + - -0.597758051 + - - -1.0e-10 + - -7.2204e-06 + - 1.6611893439 + - - 1.0e-10 + - 7.2204e-06 + - -1.6611893439 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index 66c16c53a0..05c9255f3c 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -27,6 +27,150 @@ adjacency_list: | 25 H u0 p0 c0 {10,S} 26 H u0 p0 c0 {10,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.64959454752639 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9238364201 + - 0.6247407366 + - 1.3717405972 + - - 0.4023352875 + - 1.2020758465 + - 0.8653163642 + - - 1.4888792703 + - 0.1244140634 + - 0.9456426131 + - - 1.089911566 + - -1.0774100034 + - 0.0826558573 + - - -0.2378783635 + - -1.649234067 + - 0.5910851003 + - - -1.3285000619 + - -0.5756832378 + - 0.509608987 + - - -1.4890024984 + - -0.1241100439 + - -0.9456358856 + - - -0.1638741242 + - 0.4509370371 + - -1.4577059334 + - - 0.2379656444 + - 1.6492387707 + - -0.5910647534 + - - 0.9239380459 + - -0.6251156669 + - -1.3716965794 + - - -1.7039927857 + - 1.3916772295 + - 1.3340003938 + - - -0.8229032605 + - 0.3170906343 + - 2.4173905 + - - 0.6891369173 + - 2.0583734516 + - 1.4819399916 + - - 1.6267145444 + - -0.191241488 + - 1.9846383079 + - - 2.4451532162 + - 0.5308543106 + - 0.6012113437 + - - 1.8664024684 + - -1.845109178 + - 0.1416448964 + - - -0.5243124398 + - -2.519037047 + - -0.0086168467 + - - -0.1261239052 + - -1.99112226 + - 1.6249201605 + - - -2.2749192923 + - -0.9856599185 + - 0.8730354748 + - - -1.7955272247 + - -0.9703981053 + - -1.568457116 + - - -2.2767572077 + - 0.6325714135 + - -1.0170004169 + - - -0.2806447505 + - 0.7723911304 + - -2.4963408799 + - - -0.524540027 + - 2.4316831607 + - -0.6583316494 + - - 1.1758936214 + - 2.0779071288 + - -0.9581368101 + - - 0.6550040828 + - -1.4794507929 + - -2.0009654113 + - - 1.8717859653 + - -0.2296502818 + - -1.7506101427 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 9984c274d4..5986c74b63 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.76598781760423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.624e-07 + - -1.829e-07 + - 1.3001794078 + - - 3.1791e-06 + - 2.5926e-06 + - 6.7e-09 + - - -2.966e-07 + - -6.324e-07 + - -1.3001793955 + - - 0.9285438195 + - -0.0 + - 1.8566360397 + - - -0.9285518216 + - -4.1375e-06 + - 1.8566255608 + - - -2.205e-07 + - -0.9285510353 + - -1.8566265804 + - - -4.4979e-06 + - 0.9285445086 + - -1.8566351338 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index 9cc50598c7..bc2a9e1002 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.56316095515303 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2184530511 + - 0.0 + - 0.1968885009 + - - 0.0 + - 0.0 + - -0.4463600507 + - - -1.2184530511 + - -1.89e-08 + - 0.1968885009 + - - 1.2733676725 + - 0.0 + - 1.2780953597 + - - 2.1473381663 + - 0.0 + - -0.3542461414 + - - 0.0 + - 0.0 + - -1.5321994746 + - - -2.1473381663 + - 2.619e-07 + - -0.3542461414 + - - -1.2733676725 + - -2.094e-07 + - 1.2780953597 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index 66fb38e7e8..c9d896f4c8 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.08766164244785 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1412772202 + - - -0.8041943049 + - -0.0 + - -0.4944702708 + - - 0.8041943049 + - 0.0 + - -0.4944702708 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index 79b1bb7f38..1ef0e8bd50 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.914599222807134 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7252541279 + - 0.0695045682 + - 0.0 + - - 0.6532017699 + - -0.090956344 + - 0.0 + - - -1.2421913338 + - -0.0989357727 + - 0.9315507448 + - - -1.2421913338 + - -0.0989357727 + - -0.9315507448 + - - 1.1317473038 + - 0.2087684883 + - -0.8343420245 + - - 1.1317473038 + - 0.2087684883 + - 0.8343420245 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index 5fc65453e1..4ec9c64887 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 179.9824993768565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6721138574 + - - 0.0 + - 0.0 + - -0.5977604391 + - - 0.9421579054 + - 0.0 + - 1.2078466247 + - - -0.9421579054 + - -4.59e-08 + - 1.2078466247 + - - -0.8654154089 + - 0.0 + - -1.1320265498 + - - 0.8654154089 + - -6.05e-08 + - -1.1320265498 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index c44998f3b7..dce1b92fbd 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.287746267252155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.49741e-05 + - 3.0676e-05 + - -0.1128768872 + - - 0.1717456763 + - -0.9245787457 + - 0.2633179809 + - - 0.7150671173 + - 0.6108431531 + - 0.2633953695 + - - -0.8867079749 + - 0.3135208607 + - 0.2634248597 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index e4a14f1b5e..f6e6d026c7 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 151.4941491994467 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 9.1337e-06 + - -4.07975e-05 + - 3.42847e-05 + - - 0.7696641706 + - -0.6748829163 + - -0.0120518323 + - - 0.3256316032 + - 0.8811242048 + - 0.4064760534 + - - -0.3242986519 + - 0.1649800647 + - -0.956651205 + - - -0.7710610579 + - -0.3709357707 + - 0.5619869908 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index b34b54952c..98a5a8f153 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.21254852948946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.325210123 + - 2.48282e-05 + - 0.0744606366 + - - -0.9300634138 + - 6.4431e-06 + - 0.010298761 + - - -0.2199976225 + - -1.2003380108 + - 0.0065834819 + - - 1.1649945108 + - -1.1952748123 + - -0.0038491878 + - - 1.8702735899 + - -7.7246e-06 + - -0.0093539474 + - - 1.1650048175 + - 1.1952673482 + - -0.003843332 + - - -0.219985687 + - 1.2003455381 + - 0.0065967961 + - - -2.7651358413 + - 0.8338916945 + - -0.2803669448 + - - -2.765129928 + - -0.8340428729 + - -0.2799015799 + - - -0.7611967391 + - -2.1395654582 + - 0.0167252217 + - - 1.6979223806 + - -2.137851114 + - -0.0077725493 + - - 2.9518896234 + - -1.25757e-05 + - -0.0175469951 + - - 1.6979424614 + - 2.1378382954 + - -0.0077452158 + - - -0.761178266 + - 2.1395755433 + - 0.0167881768 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 53b42e5328..f0f9ee0cff 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.916742174461525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.745085574 + - -0.3279475169 + - 0.0003857131 + - - 1.7513132051 + - 0.6774248241 + - -0.0003604182 + - - 0.4505041413 + - 0.2761522751 + - -0.0002138113 + - - 0.0414341758 + - -1.0516073324 + - -0.000229136 + - - -1.3193416135 + - -1.3450552264 + - -5.62966e-05 + - - -2.265960291 + - -0.3371699061 + - 0.0001530983 + - - -1.8441899267 + - 0.9891786987 + - 0.0001553142 + - - -0.4981621755 + - 1.2976283013 + - -3.85994e-05 + - - 3.699657414 + - 0.1909552967 + - 0.0004770431 + - - 2.6757992119 + - -0.9565666442 + - 0.8922382841 + - - 2.6764376067 + - -0.957375659 + - -0.8909427748 + - - 0.7602800967 + - -1.8577649664 + - -0.0003872943 + - - -1.6328349551 + - -2.3814865533 + - -7.89965e-05 + - - -3.320790151 + - -0.5768744027 + - 0.0003214469 + - - -2.5729362295 + - 1.7896792862 + - 0.0003348748 + - - -0.1523379413 + - 2.3229592901 + - -1.69304e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index 0269c4326f..6a2f7aab47 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.318257565470674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1435451957 + - - -0.7974709983 + - -0.0 + - -0.5024081849 + - - 0.7974709983 + - 0.0 + - -0.5024081849 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index e58cd9fa13..9ad5f0b926 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.077653133331913 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2043967139 + - 0.2432026821 + - 0.0 + - - 1.3237828975 + - 1.320728374 + - 0.0 + - - -0.0410373964 + - 1.0977547723 + - 0.0 + - - -0.5268398654 + - -0.2073409718 + - 0.0 + - - 0.3542268568 + - -1.2814747954 + - 0.0 + - - 1.7232168717 + - -1.0575988431 + - 0.0 + - - -1.9860041061 + - -0.4648366271 + - 0.0 + - - -2.8311541888 + - 0.3935029343 + - 0.0 + - - 3.2721838253 + - 0.422083728 + - 0.0 + - - 1.7088450719 + - 2.3320769045 + - 0.0 + - - -0.7484063599 + - 1.9167368255 + - 0.0 + - - -0.0370479938 + - -2.2927677022 + - 0.0 + - - 2.4119187454 + - -1.8919670666 + - 0.0 + - - -2.2687116103 + - -1.5367937094 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index a7c76a0f99..74d2b9e91a 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.93687516555973 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1064983175 + - -1.3840764259 + - -0.0002512383 + - - -1.1451514841 + - -0.7842096748 + - -0.0001692298 + - - -1.2516380517 + - 0.5995946759 + - -0.0001016588 + - - -0.106075863 + - 1.3834257734 + - -0.0001163736 + - - 1.1455739639 + - 0.7835589097 + - -0.0001984241 + - - 1.2520605777 + - -0.6002452013 + - -0.0002659351 + - - 0.189398676 + - -2.46360599 + - -0.0003035641 + - - -2.0381395669 + - -1.3960832211 + - -0.0001579315 + - - -2.2276772117 + - 1.067876463 + - -3.79547e-05 + - - -0.188977309 + - 2.462955344 + - -6.40404e-05 + - - 2.0385622319 + - 1.395432237 + - -0.0002098268 + - - 2.2280990853 + - -1.0685281768 + - -0.0003295402 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index 727e5a137c..d5a9dbc987 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.01956130796655 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2727269911 + - -0.0830858969 + - -7.23133e-05 + - - 0.50562284 + - -0.0001116833 + - 1.45376e-05 + - - -0.1915962198 + - 1.2030984746 + - -2.77485e-05 + - - -1.5780294136 + - 1.2007131565 + - -1.60466e-05 + - - -2.2804775725 + - 0.0046572811 + - -6.3522e-06 + - - -1.5829233938 + - -1.1947159712 + - 1.46363e-05 + - - -0.1972332827 + - -1.2012704902 + - 4.55798e-05 + - - 2.4891305189 + - 1.2376563281 + - 0.0009897552 + - - 0.3461606456 + - 2.142830126 + - -8.47642e-05 + - - -2.1107108994 + - 2.1430693308 + - -3.34832e-05 + - - -3.3623949075 + - 0.0071698401 + - -1.08207e-05 + - - -2.1194529319 + - -2.1347894892 + - 3.43144e-05 + - - 0.3414579719 + - -2.1407863902 + - 0.0001143729 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 5f673fe629..28c9a9ffd7 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -16,6 +16,90 @@ adjacency_list: | 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.4099387654056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8267925952 + - -0.0005433905 + - 0.0010043358 + - - 1.126500002 + - 1.204596866 + - 0.0008124843 + - - -0.2511967141 + - 1.2108128034 + - 0.0006842787 + - - -0.9869657491 + - -0.0003294527 + - 0.0007444536 + - - -0.2513732874 + - -1.2115808947 + - 0.0009400581 + - - 1.1263218294 + - -1.2055801801 + - 0.0010672313 + - - -2.3877413727 + - -0.0002624826 + - 0.0006143087 + - - 2.9088391262 + - -0.0006243028 + - 0.001104017 + - - 1.6685115931 + - 2.1417560871 + - 0.0007624156 + - - -0.7924749255 + - 2.1492139398 + - 0.000533887 + - - -0.7927996986 + - -2.1498965469 + - 0.0009901314 + - - 1.6681857974 + - -2.1428247638 + - 0.0012167172 + - - -2.9431764325 + - -0.9272206071 + - 0.0006570269 + - - -2.9431451734 + - 0.9267134763 + - 0.0004695179 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 1ab3f7f94f..39a9e0e86b 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.116208902859924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.869538852 + - -1.64311e-05 + - 2.5363e-06 + - - 1.1328657269 + - 1.1917855197 + - 2.053e-07 + - - -0.2423827743 + - 1.2063951492 + - -2.6868e-06 + - - -1.0349240267 + - 2.3309e-05 + - -1.4172e-06 + - - -0.2424011499 + - -1.2063610685 + - -2.6865e-06 + - - 1.1328426844 + - -1.1918077941 + - 2.037e-07 + - - -2.4150684769 + - -5.1539e-06 + - 1.0869e-06 + - - 2.9525606116 + - -2.70786e-05 + - 5.1223e-06 + - - 1.6614119748 + - 2.1429057346 + - 6.644e-07 + - - -0.764909059 + - 2.1592243619 + - -4.2896e-06 + - - -0.7649616793 + - -2.1591706644 + - -4.4676e-06 + - - 1.6613548745 + - -2.1429475202 + - 6.539e-07 + - - -2.9741862561 + - 0.9287730278 + - 9.21e-06 + - - -2.9740954798 + - -0.9288390433 + - 9.6555e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index 36c5ddf068..cd50d11382 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.783493569865556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.321775784 + - -0.7404700639 + - 0.0 + - - 0.3155869124 + - -1.0372e-06 + - -1.1300790012 + - - -0.3217706212 + - 0.7404729343 + - 0.0 + - - 0.3155869124 + - -1.0372e-06 + - 1.1300790012 + - - -1.1515043965 + - -1.4246035724 + - 0.0 + - - 1.4010307468 + - -6.3239e-06 + - -1.2138525401 + - - -0.2124125732 + - 1.1884e-06 + - -2.0768513308 + - - -1.151496422 + - 1.4246094067 + - 0.0 + - - 1.4010307468 + - -6.3239e-06 + - 1.2138525401 + - - -0.2124125732 + - 1.1884e-06 + - 2.0768513308 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index 7f8aa80c18..ff384ddbcf 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.53351962359851 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9866897153 + - 0.2166459128 + - 0.8438442579 + - - -1.5144001505 + - -0.1474951114 + - -0.5580213976 + - - -0.151646205 + - -0.8292433863 + - -0.5512953806 + - - 0.9564934638 + - 0.1166801551 + - -0.1216646788 + - - 1.9916469241 + - -0.4609815698 + - 0.5474613142 + - - 0.9384865519 + - 1.304661557 + - -0.3741412243 + - - -1.2898228023 + - 0.9083472264 + - 1.3194855992 + - - -2.9644792433 + - 0.698189138 + - 0.8181476762 + - - -2.0694447062 + - -0.6716839066 + - 1.4750916827 + - - -1.4462716667 + - 0.7511448134 + - -1.1708166133 + - - -2.2378527394 + - -0.812938486 + - -1.0353973362 + - - -0.1644762549 + - -1.7131930185 + - 0.0929729428 + - - 0.1076422719 + - -1.1715576692 + - -1.5573208135 + - - 2.013105059 + - -1.4435915736 + - 0.7449345037 + - - 2.7796348402 + - 0.1113365873 + - 0.7966261479 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index f7197bf212..14e23cb375 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -93.28686280966326 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.19e-08 + - 1.8e-09 + - 1.6e-09 + - - -8.2e-09 + - -7.0e-10 + - 1.1583612371 + - - -8.2e-09 + - -7.0e-10 + - -1.1583612383 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 86044794d5..bee39e66fb 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.085256390636353 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.9456e-06 + - 0.0 + - 1.5477499352 + - - -3.17097e-05 + - 0.0 + - 1.41e-08 + - - 5.9456e-06 + - 0.0 + - -1.5477499405 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index 27a1782347..1748d8dec7 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 C u0 p1 c-1 {2,T} 2 O u0 p1 c+1 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.531371586048344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.642439562 + - - 0.0 + - 0.0 + - -0.4818296715 + isotopes: + - 12 + - 16 + symbols: + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index c5c441ab1a..6cae295491 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -145.18774051859276 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086126738 + - -0.0 + - 0.6771937554 + - - 0.0 + - 0.0 + - -0.0991542633 + - - 0.0 + - 0.0 + - -1.3004492162 + - - -1.086126738 + - 0.0 + - 0.6771937554 + - - 1.8470236196 + - -0.0 + - 0.0817136218 + - - -1.8470236196 + - 0.0 + - 0.0817136218 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index ee2a4c4610..7ceb5b2fe6 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.708933960128775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.4e-09 + - -1.6769167162 + - - 0.0 + - -1.49e-08 + - -0.5257349885 + - - 0.0 + - 2.4e-09 + - 1.0356089788 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 54944f134f..27e8091e6b 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.68313336156121 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5622927484 + - - 0.0 + - 0.0 + - -1.0621085248 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index f2dfd9f1d3..f03a067bf8 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.645822084369907 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5002397687 + - - 0.0 + - 0.0 + - -1.0630095085 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 86031161ec..c711d8a152 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.011536515507984 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3949116087 + - -0.0 + - 0.1799906798 + - - 0.0 + - 0.0 + - -0.764959103 + - - -1.3949116087 + - 0.0 + - 0.1799906798 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index 4486e171e9..d66cd5a79c 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.783573130193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 6.84e-08 + - -2.15332e-05 + - 1.8107265552 + - - -3.51e-08 + - 8.99441e-05 + - 0.6149468496 + - - 6.0e-10 + - -1.63184e-05 + - -1.0251420719 + - - -2.101e-07 + - -0.0001330519 + - 2.8733747944 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index 8470f2a02b..a461e3aad8 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.820771935069397 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2668120981 + - -0.0038379933 + - 7.42466e-05 + - - 1.5735160414 + - 1.19796298 + - 3.51527e-05 + - - 0.1865081457 + - 1.2082302858 + - -4.17133e-05 + - - -0.4942528507 + - 0.0021701918 + - -7.76064e-05 + - - 0.1812711562 + - -1.2068285873 + - -4.23828e-05 + - - 1.568300193 + - -1.2026192372 + - 3.42245e-05 + - - -2.2337820036 + - 0.0058557515 + - -0.0001622425 + - - 3.3488189883 + - -0.0061956132 + - 0.0001367427 + - - 2.1125029686 + - 2.1363555048 + - 6.59694e-05 + - - -0.3653477336 + - 2.137498558 + - -7.09971e-05 + - - -0.3745955276 + - -2.1337011167 + - -7.21465e-05 + - - 2.1031852515 + - -2.1433582048 + - 6.40521e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index e75cfc5001..a2129ff596 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.96966356567542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3230764104 + - -0.0601127549 + - 0.0 + - - -1.0238363263 + - 0.5202092348 + - -0.0 + - - -1.7877010458 + - -0.3924696305 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 842e37fd68..79a51ac84e 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.715171818883437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.59955331 + - -0.3555850321 + - 3.1365e-06 + - - 0.477633466 + - 0.6572447006 + - 3.5395e-06 + - - -1.1248875305 + - -0.1511768975 + - 4.36e-08 + - - 2.5602066307 + - 0.1632436729 + - -0.0005045688 + - - 1.549713741 + - -0.9904246328 + - 0.8836975314 + - - 1.5491218371 + - -0.9910277271 + - -0.8832239414 + - - 0.5004629098 + - 1.2891426876 + - 0.8839741768 + - - 0.5004622444 + - 1.2891152461 + - -0.8839839945 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index 77e72dfdf1..6c64e95b90 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.085044345766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001031249 + - -0.0007485688 + - 0.4590745316 + - - 1.6584356545 + - -0.2547437245 + - -0.0843574687 + - - -1.0503071738 + - -1.3076461783 + - -0.0841943646 + - - -0.6085560383 + - 1.5626397071 + - -0.0841440781 + - - 0.0010809841 + - 0.0002447397 + - 1.5413833034 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index daa9f81667..194cf7e41b 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.423693762060726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0224038825 + - -0.0557697815 + - -0.0 + - - -0.7025344419 + - 0.4470017332 + - 0.0 + - - -1.6457074189 + - -0.2167405142 + - -0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index 14ab8f0fef..40801c4b13 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.83445998616037 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1247767926 + - 9.0653e-06 + - 7.187e-06 + - - 0.6563712109 + - 1.1218e-05 + - -5.1386e-06 + - - -1.4698413586 + - -0.5156188403 + - -0.8901017492 + - - -1.4696501443 + - -0.5133817104 + - 0.8914224997 + - - -1.4701583268 + - 1.0287554538 + - -0.0012765167 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index 1e35033326..8f44c7d258 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.05925155097739 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1097509256 + - -0.0003277862 + - 0.0 + - - 0.5814008327 + - 2.65173e-05 + - 0.0 + - - -1.6126530631 + - 0.0007579607 + - 0.9509743351 + - - -1.6126530631 + - 0.0007579607 + - -0.9509743351 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 273e9f5857..7d78ea0a24 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.91012421477836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1709385492 + - 0.1763143411 + - -0.0 + - - -0.5031634975 + - -0.0109430036 + - 0.0 + - - 1.528148162 + - -0.8718549847 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index 2a1b0a4aca..fe152e9b9c 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.9817515180986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6565274857 + - -0.3810700097 + - -0.0662056951 + - - 0.5475642659 + - 0.809779638 + - 0.4256186799 + - - -0.5475685844 + - 0.8097667466 + - -0.4256233518 + - - -1.6565254535 + - -0.3810694654 + - 0.0662078936 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index c5c0c6bd75..b85d5ad8d3 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -172.0350934336315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.347395845 + - 1.15715e-05 + - 6.60933e-05 + - - 0.8087942708 + - 1.1690164487 + - 0.4273626978 + - - 0.8080996402 + - -0.2143234785 + - -1.2262799169 + - - 0.8087422732 + - -0.9547886815 + - 0.7985166065 + - - -1.406770631 + - 4.65866e-05 + - 0.0001887619 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index 4d7ea422bd..c11bb1d149 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.910652397921535 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -9.503e-07 + - -1.2609440864 + - - 0.0 + - 2.2661e-06 + - -0.0385877697 + - - 0.0 + - -8.681e-07 + - 1.1322669029 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 12cfec23f3..5b074747d6 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.702624416512627 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1124777254 + - 0.1094862136 + - -0.0 + - - -0.1821628158 + - 0.0072068279 + - 0.0 + - - -1.332131963 + - -0.021491239 + - 0.0 + - - 1.5180788334 + - -0.7686920032 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index e73c87c982..a127ae47a2 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.4766846548741637 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -5.36797e-05 + - 1.1131323106 + - - 0.0 + - 0.0001692986 + - -0.1525259784 + - - -0.0 + - -7.60963e-05 + - -1.3004335606 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index 69e736a637..bed687c1d0 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u0 p1 c-1 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.504644590326663 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6290567936 + - - 0.0 + - 0.0 + - -0.5391915374 + isotopes: + - 12 + - 14 + symbols: + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 416d45273c..306ff599c6 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.901888700345992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -7.83649e-05 + - 0.9759566357 + - - 0.0 + - 0.0005376626 + - -0.6575117499 + - - -0.0 + - -0.0002705391 + - -1.8065989011 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index ffa1acb5f7..fed218f8a5 100644 --- a/input/reference_sets/main/Cyanogen.yml +++ b/input/reference_sets/main/Cyanogen.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,T} {4,S} 4 C u0 p0 c0 {2,T} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.23422660263289 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.7576e-06 + - 3.2685e-06 + - 1.8417372894 + - - -6.9985e-06 + - -3.4812e-05 + - 0.6942834234 + - - -2.3504e-06 + - 6.46982e-05 + - -0.6942834314 + - - 3.2557e-06 + - -2.88852e-05 + - -1.8417372825 + isotopes: + - 14 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - N LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 176c190493..5f014d4298 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.412248758560388 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0761767707 + - 0.0 + - -0.1334618025 + - - 0.0 + - -1.0761767707 + - 0.1334618025 + - - -1.0761767707 + - -0.0 + - -0.1334618025 + - - -0.0 + - 1.0761767707 + - 0.1334618025 + - - 1.3840137051 + - -5.29574e-05 + - -1.1799675428 + - - 1.9666520023 + - 0.0001592317 + - 0.493570737 + - - 0.0001592317 + - -1.9666520023 + - -0.493570737 + - - -5.29574e-05 + - -1.3840137051 + - 1.1799675428 + - - -1.9666520023 + - -0.0001592317 + - 0.493570737 + - - -1.3840137051 + - 5.29574e-05 + - -1.1799675428 + - - 5.29574e-05 + - 1.3840137051 + - 1.1799675428 + - - -0.0001592317 + - 1.9666520023 + - -0.493570737 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 5a8420b37a..33d194c499 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.763970870898135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6981813664 + - -0.7814783156 + - -3.3649e-06 + - - -0.698287178 + - 0.7814066309 + - 3.3928e-06 + - - 0.8115286641 + - 0.6660271438 + - -4.8296e-06 + - - 0.8115581604 + - -0.6659552255 + - 3.6966e-06 + - - -1.1388180128 + - -1.2383574703 + - -0.8872135606 + - - -1.1388361028 + - -1.2383738204 + - 0.8871892372 + - - -1.138988344 + - 1.238278617 + - -0.8871813028 + - - -1.138965818 + - 1.2382604377 + - 0.8872088759 + - - 1.5978822796 + - 1.4090713072 + - -9.397e-06 + - - 1.5980163165 + - -1.4088804726 + - 1.27783e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index 0cf305d715..6c5346d143 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.098699317930201 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.879362786 + - 0.1057832682 + - 0.0988535657 + - - -0.5253435033 + - 0.0014318452 + - -0.3961462935 + - - 0.4685792315 + - -1.0793164881 + - 0.1040490265 + - - 1.5797342965 + - -0.0097409648 + - 0.0263301608 + - - 0.4763539334 + - 1.0705570025 + - 0.0733667081 + - - -2.4680806811 + - -0.6320206584 + - -0.2671860844 + - - -1.8971627556 + - 0.0376619735 + - 1.1101133338 + - - -0.5624495452 + - -0.0134682774 + - -1.488084835 + - - 0.580237167 + - -1.9934243221 + - -0.4789671571 + - - 0.2471627159 + - -1.3410652582 + - 1.1417058253 + - - 2.3319435163 + - -0.0010832275 + - 0.8124667075 + - - 2.0822024741 + - -0.0249495522 + - -0.9410634471 + - - 0.256250228 + - 1.3606158385 + - 1.1036839698 + - - 0.5894926344 + - 1.9696622374 + - -0.5302408842 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index cb99339dc5..347bdb584f 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.91419754978207 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1391609193 + - -1.4475566302 + - 0.2323100406 + - - -1.3240022295 + - -0.6032122479 + - -0.2323626353 + - - -1.1844430557 + - 0.8442912708 + - 0.2324673754 + - - 0.1391658168 + - 1.4475565756 + - -0.2323088512 + - - 1.3240007201 + - 0.6032084098 + - 0.2323728234 + - - 1.1844416399 + - -0.844287815 + - -0.2324789559 + - - -0.1438875702 + - -1.4987868773 + - 1.3273115591 + - - -0.2369625666 + - -2.4733941244 + - -0.1304206757 + - - -1.3722520469 + - -0.6253459273 + - -1.3272911989 + - - -2.260951627 + - -1.0309611566 + - 0.1316068241 + - - -2.0231436437 + - 1.4426015119 + - -0.1310760684 + - - -1.2270309329 + - 0.8742939006 + - 1.3274057636 + - - 0.2369642214 + - 2.473393229 + - 0.1304251653 + - - 0.1439060216 + - 1.4987892182 + - -1.3273101635 + - - 2.2609566082 + - 1.0309623871 + - -0.1315736417 + - - 1.372230687 + - 0.6253246184 + - 1.3273026957 + - - 2.0231484831 + - -1.4426041556 + - 0.1310396988 + - - 1.2270105317 + - -0.8742700021 + - -1.3274187405 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index bcdedd8b0b..085fa56531 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.863801025103946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2719149433 + - -8.6211e-06 + - 0.3651858679 + - - -1.1461820962 + - -9.1438e-06 + - -0.0737254463 + - - -0.3881351934 + - 1.2775098826 + - -0.3621341646 + - - 1.0003086079 + - 1.2564469904 + - 0.2880112674 + - - 1.7739410991 + - 2.81789e-05 + - -0.099067696 + - - 1.0003625677 + - -1.2564339548 + - 0.2879745459 + - - -0.3881129061 + - -1.2775298753 + - -0.3620957354 + - - -0.2716640488 + - 1.3508614584 + - -1.4497957124 + - - -0.9895187131 + - 2.1215406602 + - -0.0280437532 + - - 0.8865490241 + - 1.2886356707 + - 1.3762837991 + - - 1.5528725559 + - 2.153450203 + - 0.0035305691 + - - 1.951209728 + - 5.24189e-05 + - -1.1805069615 + - - 2.7543723552 + - 3.28721e-05 + - 0.3812984415 + - - 0.8866616369 + - -1.2886938616 + - 1.3762504841 + - - 1.5529361194 + - -2.1534048032 + - 0.0034106541 + - - -0.2717130324 + - -1.3509347092 + - -1.4497616026 + - - -0.9894785517 + - -2.1215434079 + - -0.0279294884 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index c8209aed44..5533b9494e 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.69723122260596 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0060379196 + - -1.2119604518 + - -1.0584e-06 + - - -1.1718328072 + - -0.2854427956 + - 1.7667e-06 + - - -0.7388055864 + - 0.9817820124 + - -4.279e-07 + - - 0.7290505117 + - 0.9891226986 + - -4.694e-07 + - - 1.174712455 + - -0.2737241745 + - 1.9953e-06 + - - 0.0093683896 + - -1.8690422617 + - -0.8763867882 + - - 0.0093679662 + - -1.8690587182 + - 0.8763718236 + - - -2.2003111635 + - -0.6148177953 + - 3.5325e-06 + - - -1.3593256359 + - 1.866672966 + - -1.1227e-06 + - - 1.339766844 + - 1.8806379615 + - -1.758e-06 + - - 2.2061586439 + - -0.593055887 + - 3.4752e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 62a5c7ca0e..f4f36bb7f5 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {1,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.002071163085109 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.609183135 + - -1.503e-05 + - 0.7532339507 + - - -0.8748406108 + - 0.0004782277 + - -0.5147200125 + - - 0.0839844344 + - 1.1890192734 + - -0.5369072157 + - - 1.2390506906 + - 0.7732292198 + - 0.3905205134 + - - 1.2376974003 + - -0.7743407786 + - 0.390998126 + - - 0.0834946771 + - -1.1884191275 + - -0.538093366 + - - -2.2062984652 + - 0.8153209484 + - 0.8216960229 + - - -2.2064452289 + - -0.8153088332 + - 0.8209751548 + - - -1.5363172054 + - 0.0010672391 + - -1.3900750859 + - - 0.4427059137 + - 1.3336819568 + - -1.5590236891 + - - -0.3987004882 + - 2.1178326128 + - -0.2261417229 + - - 1.0680631533 + - 1.1495098827 + - 1.3979996489 + - - 2.1895772233 + - 1.1843104031 + - 0.0497683315 + - - 2.1881111585 + - -1.1874776733 + - 0.0524345274 + - - 1.0638629829 + - -1.149582802 + - 1.3983781933 + - - 0.4431141455 + - -1.3314242494 + - -1.5601401045 + - - -0.3997107931 + - -2.117625165 + - -0.2292972028 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index f63e5c972f..359325c4bb 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.848033591495696 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8870679272 + - -0.9438520308 + - 0.0579840349 + - - -0.6534860252 + - -1.1138252431 + - 0.0852551229 + - - -1.2299646729 + - 0.278027623 + - -0.2184475902 + - - -0.1457458405 + - 1.236767193 + - 0.2710829919 + - - 1.1395053614 + - 0.5538951675 + - -0.1964816425 + - - 1.3551618741 + - -1.5655826365 + - -0.7051524849 + - - 1.3181113269 + - -1.2436271492 + - 1.0143064034 + - - -0.9780353793 + - -1.4430476147 + - 1.0739111576 + - - -1.0002882324 + - -1.8639681711 + - -0.6253576685 + - - -2.2006345092 + - 0.4448589549 + - 0.2492924122 + - - -1.3611306157 + - 0.4047206928 + - -1.2969246963 + - - -0.2587713566 + - 2.2512911307 + - -0.1128270786 + - - -0.1641478913 + - 1.2907627979 + - 1.3642354487 + - - 2.0327945062 + - 0.9224837484 + - 0.308463724 + - - 1.2726797775 + - 0.7360319889 + - -1.2663047194 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index abd1ecc55b..a063389f4e 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.477225125453193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1255901038 + - 0.0001479324 + - -0.0332423289 + - - -0.3493933434 + - 0.0008137765 + - -0.3848493847 + - - 0.4334843443 + - 1.1933198947 + - 0.1584022939 + - - 1.9012893551 + - 0.7766104419 + - -0.0198607922 + - - 1.9021378523 + - -0.7761819675 + - -0.0148552359 + - - 0.4330303267 + - -1.1942225234 + - 0.1539136245 + - - -2.0071489961 + - -0.0028202914 + - 1.3034329094 + - - -0.299142481 + - 0.003203658 + - -1.4783583551 + - - 0.1794731691 + - 2.1275802424 + - -0.3409730326 + - - 0.1934271508 + - 1.3121434517 + - 1.21911546 + - - 2.2861906678 + - 1.151154536 + - -0.9693459391 + - - 2.5362349543 + - 1.1915915363 + - 0.7622305876 + - - 2.2973449998 + - -1.1569129891 + - -0.9575237186 + - - 2.5297694877 + - -1.1846012032 + - 0.7765589174 + - - 0.181657714 + - -2.1254305369 + - -0.3524251835 + - - 0.1883437835 + - -1.3203130552 + - 1.2126625825 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index aaad40ca25..3c5fb14b9d 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.769129700683676 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.03425e-05 + - -1.2171449087 + - -0.1466656332 + - - -1.2260680478 + - -0.3195514936 + - 0.1112355061 + - - -0.6631362893 + - 1.0698797183 + - -0.0499279815 + - - 0.6632089178 + - 1.0698470731 + - -0.0499089495 + - - 1.2260465713 + - -0.3196304754 + - 0.1112287721 + - - -4.6554e-05 + - -1.5287145432 + - -1.1927114744 + - - -7.30386e-05 + - -2.1199494538 + - 0.4630256534 + - - -1.6219669691 + - -0.4518658635 + - 1.1239956968 + - - -2.0483816821 + - -0.5286941844 + - -0.57508067 + - - -1.2830517921 + - 1.9548573815 + - -0.1119437584 + - - 1.283166165 + - 1.954794251 + - -0.1119130249 + - - 2.048321768 + - -0.528830533 + - -0.5751160149 + - - 1.6219672457 + - -0.4519965362 + - 1.1239733082 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index cad912dabe..91ef83b14b 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 125.44543263231103 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8296465428 + - 0.1683157762 + - 0.0 + - - -0.7675977936 + - 0.3400542363 + - 0.0 + - - -0.2699870409 + - -0.8286138306 + - 0.0 + - - 1.3654187607 + - 0.3924572597 + - 0.9170275705 + - - 1.3654187607 + - 0.3924572597 + - -0.9170275705 + - - -1.4832065533 + - 1.13654727 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 7f9be50e08..529e91aa0a 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 116.57258331744598 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4171719428 + - 0.0128627341 + - 0.6535765581 + - - -0.4171719428 + - 0.0128627341 + - -0.6535765581 + - - 0.8722055105 + - -0.1366405563 + - 0.0 + - - -0.9802950103 + - 0.0689285977 + - 1.5674523497 + - - -0.9802950103 + - 0.0689285977 + - -1.5674523497 + - - 1.7334164362 + - 0.5276310777 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 1078ef8a31..62cce18397 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.932248711195996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8283072177 + - -0.2559218077 + - 0.0 + - - -0.1925340479 + - 0.8452002736 + - 0.0 + - - -0.6358119105 + - -0.5893307691 + - 0.0 + - - 1.3869857034 + - -0.4283988471 + - 0.9090861531 + - - 1.3869857034 + - -0.4283988471 + - -0.9090861531 + - - -0.3223410976 + - 1.4152999292 + - 0.9090878793 + - - -0.3223410976 + - 1.4152999292 + - -0.9090878793 + - - -1.0645283008 + - -0.9867443867 + - 0.9091148118 + - - -1.0645283008 + - -0.9867443867 + - -0.9091148118 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 2325a472c8..a9f0be0f2c 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.04726625276276 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2325326757 + - 0.2383035839 + - 0.0 + - - -1.1462899277 + - -0.1355113882 + - 0.0 + - - 0.2215255404 + - -0.5874486937 + - 0.0 + - - 1.2505875178 + - 0.2292332406 + - 0.7462457879 + - - 1.2505875178 + - 0.2292332406 + - -0.7462457879 + - - 0.3347617544 + - -1.6622060485 + - 0.0 + - - 2.021378101 + - -0.3230300809 + - 1.2632279236 + - - 0.8958736643 + - 1.11355308 + - 1.2546005582 + - - 0.8958736643 + - 1.11355308 + - -1.2546005582 + - - 2.021378101 + - -0.3230300809 + - -1.2632279236 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index 11feaa182a..9e412ab57f 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.88054761128733 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8609825738 + - -1.88e-07 + - 0.0 + - - -0.4993370112 + - 6.186e-07 + - -0.6427291078 + - - -0.4993370112 + - 6.186e-07 + - 0.6427291078 + - - 1.4541080796 + - 0.9116933011 + - 0.0 + - - 1.4541058414 + - -0.9116952523 + - 0.0 + - - -1.0410348135 + - -2.8447e-06 + - -1.5702050332 + - - -1.0410348135 + - -2.8447e-06 + - 1.5702050332 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index 2b01a08ba4..e52607df9f 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 118.24425226963717 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6600636417 + - 0.0 + - 0.3203985317 + - - 0.0 + - 0.0 + - -0.9270541691 + - - -0.6600636417 + - 2.27e-08 + - 0.3203985317 + - - 1.5928110351 + - 0.0 + - 0.8587709284 + - - -1.5928110351 + - -7.44e-08 + - 0.8587709284 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 01e3596395..d4627a45b1 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u1 p1 c0 {1,D} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.47762753228111 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6543840186 + - -0.0546400275 + - 0.0 + - - -0.4926506083 + - 0.1526472891 + - -0.0 + - - -1.1321338724 + - -0.6860508313 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 8a2911294b..4d6ba24961 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 247.59072686601152 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.366e-06 + - 0.6474876662 + - - -0.0 + - -1.71117e-05 + - -0.4368902749 + - - 0.0 + - 6.12203e-05 + - -1.4741817388 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index 7441dac12a..a30233a801 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.09583452431516075 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9941836232 + - - 0.0 + - 0.0 + - -0.9941836232 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index c3d0b46e3c..9bdee0e67f 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.49988020266416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2375525358 + - 0.0001556778 + - 5.0536e-06 + - - 0.5976206489 + - 6.44662e-05 + - 5.2063e-06 + - - -0.5976540379 + - -6.323e-06 + - 5.4654e-06 + - - -2.2375859595 + - -9.77178e-05 + - 5.8488e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index c547305da5..e87c1334f1 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.166615479207334 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7667745606 + - - -1.4694777045 + - 0.0 + - -0.2162909099 + - - 1.4694777045 + - -3.01e-08 + - -0.2162909099 + - - 0.0 + - -0.8945552606 + - 1.3766205687 + - - 9.28e-08 + - 0.8945552606 + - 1.3766205687 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 6564eaa036..50785b461f 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,S} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.55680729778757 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0690889929 + - -0.6791471966 + - 0.0 + - - -0.006727143 + - 0.1705884237 + - -1.4616322758 + - - -0.006727143 + - 0.1705884237 + - 1.4616322758 + - - -0.1858110859 + - -1.7251233893 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 0df289aa30..494891e328 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.14488271149838 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.8420659728 + - - -1.3928761744 + - -0.0 + - -0.1485999807 + - - 1.3928761744 + - 0.0 + - -0.1485999807 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index edfbc72062..a65dbdaf05 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.40432447816665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.6797728126 + - 0.1040311075 + - -0.0514877046 + - - 1.3497277785 + - 0.7873004999 + - 0.2205635732 + - - 2.823e-07 + - -0.2353821535 + - -0.410921347 + - - -4.1707e-06 + - -1.4828718632 + - 0.4019923782 + - - -1.3497269937 + - 0.7873074768 + - 0.2205537745 + - - -2.6797705326 + - 0.104030317 + - -0.0514837397 + - - 2.8529744513 + - -0.0091601737 + - -1.1225645574 + - - 2.6941201695 + - -0.8850883958 + - 0.4049498777 + - - 3.4991488031 + - 0.6886373415 + - 0.3659872689 + - - 1.1747617009 + - 0.9137372803 + - 1.2911633798 + - - 1.2766584071 + - 1.7584024668 + - -0.2745632351 + - - -1.2766593981 + - 1.7584004641 + - -0.2745908557 + - - -1.1747595977 + - 0.9137643572 + - 1.291150945 + - - -2.694117298 + - -0.8850770287 + - 0.4049800021 + - - -3.4991486996 + - 0.6886467545 + - 0.3659725168 + - - -2.8529680777 + - -0.0091901111 + - -1.122558236 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index 33a21a2e9c..0ac0935008 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.95743143826251 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -5.87792e-05 + - 1.3084436277 + - -0.3752313951 + - - 1.25673e-05 + - 0.0056720559 + - 0.2311024447 + - - -1.2044347584 + - -0.6625411435 + - -0.2501645796 + - - -2.4638129588 + - -0.0384131539 + - 0.3177834952 + - - 1.2044707492 + - -0.6624364128 + - -0.2502854253 + - - 2.4638280132 + - -0.0384225598 + - 0.3178335504 + - - -4.39332e-05 + - 1.9080464174 + - 0.3772240988 + - - -1.1252720994 + - -1.7036644407 + - 0.0694020133 + - - -1.2298706155 + - -0.649608582 + - -1.3494693121 + - - -3.3440074888 + - -0.5873115057 + - -0.0185796809 + - - -2.5640678805 + - 0.9949362769 + - -0.0115314887 + - - -2.4407092055 + - -0.0567179481 + - 1.4082522205 + - - 1.1253197976 + - -1.7036404217 + - 0.0690221088 + - - 1.2299148077 + - -0.6492311355 + - -1.3495845654 + - - 3.3440716602 + - -0.5869587172 + - -0.0189925585 + - - 2.5638363215 + - 0.9951354337 + - -0.0109052815 + - - 2.4409046277 + - -0.0573591699 + - 1.4082942496 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 4d1df09241..31a326bfa1 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.49818362318755754 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6906682906 + - - 0.0 + - 0.0 + - -0.6906682906 + isotopes: + - 19 + - 19 + symbols: + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 80acd35bef..499cba07b6 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -120.08305998923483 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.3350837244 + - - 0.0 + - 1.0777559524 + - -1.1198104443 + - - 7.2e-09 + - -1.0777559524 + - -1.1198104443 + - - -1.4555904335 + - 0.0 + - 0.651973007 + - - 1.4555904335 + - -1.986e-07 + - 0.651973007 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index adc18770c9..c668cdb89e 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.13426374072171 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4289667344 + - -0.1196461551 + - 0.4738050094 + - - 0.5048410806 + - 0.3809935519 + - -0.5330323139 + - - -0.5048410806 + - -0.3809935519 + - -0.5330323139 + - - -1.4289667344 + - 0.1196461551 + - 0.4738050094 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index db8af9e94d..022c7d9612 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.591056055141244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5968364728 + - - -1.0289551187 + - -0.0 + - -0.1989454909 + - - 1.0289551187 + - 0.0 + - -0.1989454909 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 8edf55bed5..a706a51f38 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -145.63566468496026 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1433546678 + - -3.322e-07 + - -0.0 + - - -0.6313260792 + - 1.0621701987 + - -0.0 + - - -0.6313314482 + - -1.0621671324 + - 0.0 + - - 1.3129737176 + - -3.2005e-06 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 35339a59d5..3b823be086 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.249705426497194 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1877153745 + - 0.1749820436 + - -0.0546073098 + - - 0.9929767883 + - 0.1860723538 + - 0.0211174499 + - - 0.1135221898 + - 1.4136732177 + - 0.1912978418 + - - -1.2809311542 + - 1.0542210231 + - -0.2942368653 + - - -1.561927942 + - -0.3680439549 + - 0.1906747741 + - - -0.0147551795 + - -1.2873949691 + - -0.0436503124 + - - 0.1098106282 + - 1.6492620525 + - 1.2604703303 + - - 0.5724044904 + - 2.2498144393 + - -0.3329741583 + - - -2.0382202907 + - 1.747440841 + - 0.0720198898 + - - -1.3057599907 + - 1.0725520141 + - -1.3854623768 + - - -2.3522729063 + - -0.85212064 + - -0.3784049596 + - - -1.8334413466 + - -0.3840213875 + - 1.2464955479 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 93cc0327d7..12aaf69de4 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.806514243164337 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3498021994 + - -0.278940515 + - 0.025786031 + - - 1.1647410449 + - -0.0830582601 + - 0.0102766945 + - - 0.1401055428 + - -1.1946340361 + - -0.196711672 + - - -1.4846236803 + - -0.4958319436 + - 0.168036454 + - - -0.9261747122 + - 1.171888756 + - -0.3049362035 + - - 0.5088153783 + - 1.2754892829 + - 0.1869458625 + - - 0.2111051138 + - -1.5371395529 + - -1.2317371129 + - - 0.3674312923 + - -2.0332415268 + - 0.4574979129 + - - -0.9857147 + - 1.2887546903 + - -1.3876994674 + - - -1.5903721275 + - 1.8979313739 + - 0.1572959543 + - - 0.5274126711 + - 1.4950253688 + - 1.2581910523 + - - 1.1007755171 + - 2.0353904081 + - -0.3218679398 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 7a95ff488f..cb1cfeaef3 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 H u0 p0 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.47236174775511974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.370931658 + - - 0.0 + - 0.0 + - -0.370931658 + isotopes: + - 1 + - 1 + symbols: + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index 49252a42bd..6451e28fce 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.46125459912598 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7817025849 + - -0.5704662138 + - 0.2363904747 + - - -0.9668013318 + - 0.1688782986 + - -0.6564843394 + - - 2.014e-06 + - 0.9350844152 + - -3.781e-07 + - - 0.9668002646 + - 0.168876859 + - 0.6564865016 + - - 1.7817018891 + - -0.570467764 + - -0.2363920428 + - - -2.5357574306 + - -1.0745747422 + - -0.3630145478 + - - -2.2755903713 + - 0.0956816476 + - 0.9522718885 + - - -1.2010393743 + - -1.3114926693 + - 0.7899425879 + - - -0.4578735805 + - 1.5569215081 + - 0.7758209425 + - - 0.4578865987 + - 1.556911092 + - -0.7758236942 + - - 1.2010113507 + - -1.3114128548 + - -0.7900240814 + - - 2.2756780317 + - 0.0956950116 + - -0.9521997558 + - - 2.5356854041 + - -1.074672878 + - 0.3630210399 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 73c2e44cbc..d5d4090e97 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.531234650083869 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8067545033 + - -0.8040430241 + - 0.37758167 + - - 0.8958936689 + - 0.5002278871 + - -0.483701498 + - - -0.8958874907 + - 0.500208379 + - 0.4837123755 + - - -1.8067626081 + - -0.8040224939 + - -0.3775990024 + - - 2.7955191369 + - -0.8440743976 + - -0.0805363366 + - - 1.3196663289 + - -1.7686734993 + - 0.2518827714 + - - 1.9057628145 + - -0.5665937906 + - 1.4340481878 + - - -1.9057465731 + - -0.5665612638 + - -1.4340641578 + - - -1.3197123078 + - -1.7686700914 + - -0.2518987515 + - - -2.7955396215 + - -0.8440141066 + - 0.0804982402 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 11bad05734..af502e6bd7 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.29032332314509 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.561967745 + - 1.6888404151 + - -0.2291146087 + - - 0.0198749203 + - 0.4977923801 + - 0.3701707561 + - - 0.7414872203 + - -0.7878752881 + - -0.3330018471 + - - 2.1220561982 + - -0.927942446 + - 0.0289664028 + - - -1.3850286888 + - 0.2578499543 + - -0.3746807616 + - - -2.1334854018 + - -0.8786342352 + - 0.0822167194 + - - 2.4405753639 + - -1.8928361688 + - -0.3541555374 + - - 2.714211765 + - -0.1333951245 + - -0.4230519172 + - - 2.2470108274 + - -0.9104718378 + - 1.1145906106 + - - -2.1154767787 + - -0.9458082194 + - 1.1722148567 + - - -3.1540517807 + - -0.7216737533 + - -0.2536551647 + - - -1.7291031111 + - -1.7915535422 + - -0.3513959402 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index 8837b2ab94..9505b29f7f 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.00807178820139 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1648399778 + - -0.1963291348 + - 8.82e-08 + - - 3.92e-08 + - 0.5932172011 + - 1.658e-06 + - - -1.1648400562 + - -0.196329102 + - 2.3e-07 + - - 1.2130694207 + - -0.8357967336 + - 0.8898891369 + - - 2.0191584334 + - 0.4770980208 + - -0.0002839333 + - - 1.2127997654 + - -0.836195296 + - -0.8896163876 + - - -1.2128438819 + - -0.8361457992 + - 0.8896500682 + - - -1.2130249632 + - -0.8358462889 + - -0.8898555059 + - - -2.0191586184 + - 0.4770979087 + - 0.0002014485 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index b3627e254d..66c9388ebc 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {7,S} 13 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -165.47422555875457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.91525774 + - -1.1513792274 + - -0.0347843747 + - - -0.9249819763 + - -0.4335781454 + - -0.801984357 + - - 5.2947e-06 + - 0.5583465489 + - -1.245e-07 + - - -0.763280381 + - 1.2377564501 + - 0.9844502949 + - - 0.7633106559 + - 1.2377308347 + - -0.9844530962 + - - 0.9249551053 + - -0.4335960471 + - 0.8019778947 + - - 1.9152445241 + - -1.1513961389 + - 0.0347914381 + - - -2.4434515616 + - -1.7662317115 + - -0.7559728256 + - - -2.5927464847 + - -0.4490824232 + - 0.4436924346 + - - -1.429229435 + - -1.776362164 + - 0.7134201153 + - - 2.592746051 + - -0.4490959627 + - -0.4436617357 + - - 2.4434193258 + - -1.7662571351 + - 0.75598617 + - - 1.4292294537 + - -1.7763679266 + - -0.7134304374 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index cf4239069b..c8a1b5ab4d 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.278608098375049 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3665266809 + - -0.5118550718 + - -3.4273e-06 + - - -3.34e-08 + - 0.6607762168 + - -2.4457e-06 + - - -1.3665266741 + - -0.5118550288 + - -4.7681e-06 + - - 1.342794231 + - -1.1392705378 + - 0.8906079107 + - - 2.2908139625 + - 0.0628686348 + - 0.0004745026 + - - 1.3433527425 + - -1.1386771699 + - -0.8910461939 + - - -1.3434875571 + - -1.1385230611 + - -0.8911597494 + - - -2.2908141959 + - 0.0628677794 + - 0.0007177393 + - - -1.3426586898 + - -1.1394245101 + - 0.8904940941 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index 9ba50d1b08..36b345064f 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.083182644574606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3389227885 + - -0.7958086759 + - 0.1817811689 + - - -9.6864e-06 + - 0.2316583122 + - -0.4403485895 + - - -8.73335e-05 + - 1.4670823696 + - 0.3837136467 + - - 1.3390102333 + - -0.7956735169 + - 0.1817838424 + - - -2.2688096307 + - -0.2854189559 + - -0.0598268917 + - - -1.3137815543 + - -1.770373577 + - -0.3054517883 + - - -1.2363510088 + - -0.8915951329 + - 1.262510951 + - - 1.2364533246 + - -0.8914611372 + - 1.2625154984 + - - 1.313966553 + - -1.7702482733 + - -0.3054376947 + - - 2.2688512977 + - -0.2852017195 + - -0.0598318843 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index de1d7e82a5..07ed636db4 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.9193517555463013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2062871683 + - -0.2236113867 + - 0.0201415408 + - - 3.678e-07 + - 0.5671221547 + - -0.1484960502 + - - -1.2062862461 + - -0.2236122579 + - 0.0201415628 + - - 2.0839867187 + - 0.4182630543 + - -0.0495585481 + - - 1.2464265781 + - -0.7678049169 + - 0.976064861 + - - 1.2697315837 + - -0.9612949682 + - -0.7822465919 + - - 2.1952e-06 + - 1.3351451938 + - 0.5092506405 + - - -1.2698698062 + - -0.9611221318 + - -0.7823958418 + - - -1.2463115367 + - -0.7680058455 + - 0.9759558008 + - - -2.0839738406 + - 0.4183063989 + - -0.0492965906 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index 967139e5a2..35455a0f56 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p1 c0 {1,D} {4,S} 4 N u0 p1 c0 {2,D} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.639306253627744 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6662469432 + - -0.1024431763 + - 0.0337055878 + - - 0.5312424355 + - -0.0246328553 + - -0.1148088199 + - - 0.3380517243 + - 0.0907318637 + - -1.9470706107 + - - 1.4162228077 + - 0.0495853245 + - -2.3368879394 + isotopes: + - 16 + - 14 + - 14 + - 16 + symbols: + - O + - N + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index d8f08c7c0b..c57edceed7 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 N u0 p0 c+1 {1,S} {2,S} {4,D} 7 N u0 p0 c+1 {1,S} {3,S} {5,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.0167873253374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1213546653 + - -0.9789211101 + - 0.733589161 + - - 1.2162480436 + - 0.0160538987 + - 0.0986491089 + - - 2.1273759881 + - 0.5468304736 + - -0.4349737908 + - - 0.0010243956 + - 0.8315921845 + - -0.0041305651 + - - -1.2162957891 + - 0.0172598223 + - -0.0989140083 + - - -1.126073394 + - -0.9778441305 + - -0.7341848608 + - - -2.1236398777 + - 0.5491930766 + - 0.4399318427 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index b5e00c0e44..8b959eaecf 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 N u0 p0 c+1 {1,S} {3,D} {6,S} 6 N u0 p0 c+1 {2,S} {4,D} {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.901486396073811 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3127608414 + - -1.0880721679 + - 0.0 + - - 0.8549272279 + - 0.0008706665 + - 0.0 + - - 1.3103984456 + - 1.0908043638 + - 0.0 + - - -0.8547008155 + - -0.0009821621 + - 0.0 + - - -1.3101699475 + - -1.0909160089 + - 0.0 + - - -1.3125336038 + - 1.0879603244 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index 327e9c56e0..1f8663709b 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,D} {5,S} 5 N u0 p1 c0 {3,D} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.351814491432613 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5695749504 + - -1.2202544315 + - 0.0 + - - -0.6015885268 + - -0.0273240615 + - 0.0 + - - 0.9921910594 + - 0.7204268002 + - 0.0 + - - 1.7473649258 + - -0.1231020162 + - 0.0 + - - -1.5195671914 + - 0.7368915513 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index 44b9a63dc3..dddcf54a7d 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 N u0 p1 c0 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.14297025603003588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5446495561 + - - 0.0 + - 0.0 + - -0.5446495561 + isotopes: + - 14 + - 14 + symbols: + - N + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index 7fd3a7e164..9bab3199d0 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p3 c-1 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.733726083466063 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6837088229 + - 0.1182848894 + - -0.0 + - - -0.8004109657 + - -0.0170472311 + - 0.0 + - - 0.9336171421 + - -0.8099012663 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index abdb6cfe55..5bd1dbfb35 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.228326232837721 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5935271057 + - 0.1246549104 + - -0.0 + - - -0.7135491823 + - -0.0273071381 + - -0.0 + - - 0.9601766126 + - -0.7787821783 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index b57be6ec38..925345fa1f 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.7915587712991978 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7322483708 + - -3.77563e-05 + - 0.0 + - - -0.4370869929 + - 0.7383586533 + - 0.0 + - - -0.4371656089 + - -0.738315986 + - 0.0 + - - 1.3002652792 + - -5.74595e-05 + - -0.9273244625 + - - 1.3002652792 + - -5.74595e-05 + - 0.9273244625 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index c1c28b50cc..bda6a2a233 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.09388563881975164 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5985634757 + - - 0.0 + - 0.0 + - -0.5985634757 + isotopes: + - 16 + - 16 + symbols: + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index c73b0ade2d..f7eaeb06ad 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.358329297095537 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1689216208 + - -0.1948345624 + - 0.0 + - - -0.0081574712 + - 0.4649594805 + - -0.0 + - - -1.0548633896 + - -0.2059764792 + - 0.0 + - - -0.9822006131 + - -1.2878714868 + - 0.0 + - - -1.9747322464 + - 0.3627310179 + - -0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index fe58d50da4..e2bf8d1f12 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.327705977398425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2713448285 + - -0.1650143531 + - 0.0 + - - -0.4965411868 + - 0.4420402379 + - -0.0 + - - -1.5496072832 + - -0.5540517697 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index f68665c81e..1548ecd1d0 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 S u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.005971055781973 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9410184307 + - - 0.0 + - 0.0 + - -0.9410184307 + isotopes: + - 32 + - 32 + symbols: + - S + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index 76774b3ba0..c481275324 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.330973679107515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7618184927 + - 5.4733e-06 + - 1.90321e-05 + - - 0.7618185082 + - -5.2972e-06 + - -1.90041e-05 + - - -1.1583083924 + - 0.0432126439 + - -1.0150849208 + - - -1.1584713443 + - -0.9008158131 + - 0.4700418466 + - - -1.1584091334 + - 0.857634319 + - 0.5448544668 + - - 1.1584723686 + - 0.9006915262 + - -0.4702794688 + - - 1.1584080295 + - -0.8577781862 + - -0.5446283722 + - - 1.158308379 + - -0.0429455461 + - 1.0150962805 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 1c178e6798..51a347d9e3 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.921695288608543 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.145153312 + - -0.2290607125 + - -2.56166e-05 + - - 0.6341363902 + - 0.4311915931 + - 9.7265e-06 + - - 0.385129012 + - 1.7306794387 + - 3.94539e-05 + - - -0.6341311441 + - -0.4311905956 + - 9.6912e-06 + - - -0.3851388744 + - -1.7306816053 + - 3.92463e-05 + - - -2.1451480173 + - 0.229062083 + - -2.55908e-05 + - - 1.1490449972 + - 2.3839709293 + - 3.27592e-05 + - - -0.581166034 + - 2.0369184588 + - 4.25606e-05 + - - 0.5811466041 + - -2.0369491468 + - 4.35202e-05 + - - -1.1490727226 + - -2.3839529879 + - 3.30716e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index e53c1fd002..5b3e841b34 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.542217005062746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6302330856 + - -0.349677839 + - -0.0531933421 + - - 0.4914288279 + - 0.6449842747 + - 0.0903788739 + - - -1.1569589469 + - -0.1000888523 + - -0.0791272631 + - - 1.5784981831 + - -0.862384625 + - -1.013250785 + - - 1.5883548003 + - -1.1047650145 + - 0.7329451839 + - - 2.5940295587 + - 0.1584442382 + - 0.0190470855 + - - 0.531515532 + - 1.395142678 + - -0.7000941256 + - - 0.545688384 + - 1.1771032919 + - 1.0390344533 + - - -1.0567147895 + - -0.9339575461 + - 0.9652412056 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 683d493aae..77d3b21953 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.10432876660339 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2179978232 + - -0.2226390037 + - -2.686e-06 + - - -0.0814557941 + - 0.5480229782 + - 5.8864e-06 + - - -1.1485922342 + - -0.3952140833 + - 7.7864e-06 + - - 1.2825518289 + - -0.8572387543 + - 0.8838356219 + - - 1.282295146 + - -0.8575751274 + - -0.8836180677 + - - 2.0670387049 + - 0.4617682755 + - -0.000256659 + - - -0.1394291808 + - 1.1909137817 + - 0.8852738017 + - - -0.1394322368 + - 1.1909209668 + - -0.8852564723 + - - -1.9835385636 + - 0.0806196767 + - -5.97185e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 2b6269cc22..b07ab1e983 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.643291471079557 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1937524318 + - -0.2075912415 + - 0.0 + - - 0.0390200961 + - 0.4413335287 + - 0.0 + - - -1.2019676735 + - -0.1132319923 + - 0.0 + - - 1.2441806427 + - -1.2901860258 + - 0.0 + - - 2.1199429493 + - 0.345777628 + - 0.0 + - - -0.0242137354 + - 1.5218486678 + - 0.0 + - - -1.1208036352 + - -1.0740380554 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index 24cce32ac6..c10ca1f378 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.18573487776002 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1752267163 + - -0.2059046348 + - -1.937e-07 + - - -0.2113003312 + - 0.4869782474 + - 1.1655e-06 + - - -1.2428279213 + - -0.3620233531 + - -1.0141e-06 + - - 1.2613756989 + - -0.8457398926 + - 0.8840535765 + - - 1.261224207 + - -0.8459676549 + - -0.8839027099 + - - 2.0033079765 + - 0.5193953552 + - -0.000162375 + - - -0.1834234588 + - 1.1910216712 + - 0.8854155279 + - - -0.1834193639 + - 1.1910356704 + - -0.8854017379 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index 87cbaa4f39..83940cbf59 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.009301585066001 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1826721286 + - -0.1954070024 + - 8.61e-08 + - - -0.1773440859 + - 0.4787754644 + - -9.833e-07 + - - -1.2499597668 + - -0.3639080302 + - -2.9131e-06 + - - 1.2943711427 + - -0.8234192322 + - 0.8835939676 + - - 1.2941666284 + - -0.8237941003 + - -0.8833530718 + - - 1.9817933632 + - 0.5476151756 + - -0.0002508531 + - - -0.3013022599 + - 1.1553521897 + - -0.864656667 + - - -0.3013189963 + - 1.1552994359 + - 0.8646953125 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index d2ffd54e9e..ff0dc485aa 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.414524858971063 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4883377593 + - -1.0286224261 + - -0.1157693236 + - - 1.7780429486 + - -0.1330499436 + - -0.0179458677 + - - 0.8484582479 + - 1.0105948616 + - 0.1157198881 + - - -0.4330895363 + - 0.7209052916 + - -0.3592885917 + - - -1.1113188117 + - -0.2615111839 + - 0.4196141823 + - - -2.4851653246 + - -0.4604608055 + - -0.1715574405 + - - 1.2376892514 + - 1.8406832886 + - -0.4717552291 + - - 0.8348142142 + - 1.310126464 + - 1.170730384 + - - -0.5405752548 + - -1.1965574503 + - 0.4089860283 + - - -1.174357186 + - 0.0845798383 + - 1.4592527126 + - - -3.0341902854 + - -1.2071269237 + - 0.4022257369 + - - -2.408664146 + - -0.8041868139 + - -1.2026501526 + - - -3.0484669789 + - 0.4721586745 + - -0.1570800547 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index efb97f0660..0b56498037 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.940911468492835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0307238593 + - -0.5874177918 + - -2.1791e-05 + - - 1.3513973947 + - 0.5547501743 + - -1.41857e-05 + - - 0.0111555635 + - 0.7238959884 + - 5.85589e-05 + - - -0.7775835792 + - -0.4592153952 + - 4.46706e-05 + - - -2.2304262467 + - -0.0491302778 + - -4.78799e-05 + - - 3.1094672022 + - -0.5446358978 + - -0.0001074678 + - - 1.5634001339 + - -1.5606589545 + - 6.04341e-05 + - - 1.8504976406 + - 1.5157596468 + - -8.48975e-05 + - - -0.5332129362 + - -1.0554936706 + - -0.8853318103 + - - -0.5333065028 + - -1.0554655904 + - 0.8854666894 + - - -2.4613129405 + - 0.5442630416 + - 0.8841930956 + - - -2.4611169066 + - 0.5444465165 + - -0.884217517 + - - -2.8683287673 + - -0.9333032564 + - -0.0002118818 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index 6d1eb2b7f7..d6a698ba6d 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -103.9803348602286 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1347231523 + - -0.8756549902 + - -8.1136e-06 + - - 1.0316661001 + - 0.1434792673 + - -0.0001828413 + - - -0.1761977158 + - -0.4469538643 + - 0.0002270548 + - - -1.3036665862 + - 0.4484792436 + - 0.0007872741 + - - -2.5530803819 + - -0.3972167884 + - -0.000536793 + - - 1.1830862021 + - 1.3371752545 + - -0.0004114014 + - - 2.0486313255 + - -1.5110387206 + - 0.8809402801 + - - 3.0941985581 + - -0.3684872053 + - -0.0033635696 + - - 2.0447992939 + - -1.5160782173 + - -0.8768699834 + - - -1.2421638885 + - 1.0904753287 + - -0.8784146355 + - - -1.2427541237 + - 1.0885200082 + - 0.8814657568 + - - -2.5914907863 + - -1.0340581758 + - 0.8829640204 + - - -3.4331633094 + - 0.2462400098 + - 2.3974e-05 + - - -2.5910186649 + - -1.0318645433 + - -0.8856282273 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 371cb76c2d..744a5ab2b9 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -120.66348104789505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8154073481 + - -0.0294845556 + - -0.4741094458 + - - 1.5974497442 + - 0.8246756476 + - -0.217470522 + - - 0.8354233308 + - 0.2738179108 + - 0.8950735924 + - - -0.4992486754 + - -0.5292109409 + - 0.5746645551 + - - -0.2997433763 + - -1.3519017262 + - -0.6027160253 + - - -1.3280937782 + - 0.7865016604 + - 0.0568496127 + - - -2.5961673027 + - 0.4679763817 + - -0.5303688204 + - - 3.4242422536 + - -0.1130251009 + - 0.425863023 + - - 2.518077141 + - -1.0267845713 + - -0.7944499882 + - - 3.42210813 + - 0.4234682278 + - -1.2598315534 + - - 0.9562276551 + - 0.8859115596 + - -1.0950154836 + - - 1.8599872884 + - 1.8335836149 + - 0.0949781388 + - - -2.460731739 + - -0.1043289606 + - -1.4469690224 + - - -3.0738042585 + - 1.4186001387 + - -0.7490179476 + - - -3.2189558131 + - -0.096397456 + - 0.1678452422 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index 38ae23513a..d8591ac64d 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.729641042516334 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4490329835 + - -0.2120902314 + - 0.7039671881 + - - -1.5019571883 + - -0.8455722249 + - -0.305553331 + - - -0.6354689954 + - 0.1629401388 + - -1.0519500906 + - - 0.4653074255 + - 1.1647134538 + - -0.0178049184 + - - 1.4539759313 + - -0.1149627291 + - 0.7958368401 + - - 2.2370828641 + - -1.0074486356 + - -0.1534556568 + - - -1.8984974371 + - 0.3339079988 + - 1.4700455595 + - - -3.0614079893 + - -0.9686560194 + - 1.1953665211 + - - -3.120090093 + - 0.4964315879 + - 0.213584036 + - - -2.0756979982 + - -1.4046761788 + - -1.0505631802 + - - -0.8633496578 + - -1.5807135001 + - 0.1919151132 + - - -0.0478846417 + - -0.3330906707 + - -1.8250942563 + - - -1.2657319044 + - 0.8990277172 + - -1.5560720404 + - - 2.1316194289 + - 0.4466806943 + - 1.4400871417 + - - 0.8147677522 + - -0.706852885 + - 1.4529850514 + - - 2.8678173479 + - -1.699753771 + - 0.4074131836 + - - 1.5725132612 + - -1.6034289308 + - -0.7800861692 + - - 2.8734253543 + - -0.4114892115 + - -0.807771966 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index 8042ce2ebd..6776e7fe11 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -9,6 +9,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.159327663381344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.69136801 + - 0.0002671358 + - -0.0021344628 + - - 0.7909627042 + - 4.424e-06 + - -0.0162429431 + - - -1.1018398216 + - -0.8759110152 + - -0.5069422397 + - - -1.1014254411 + - 0.8927532757 + - -0.477301776 + - - -1.0878929565 + - -0.0176806527 + - 1.0227712829 + - - 1.3461972151 + - -0.9248376857 + - 0.0357647816 + - - 1.3473928389 + - 0.9240467193 + - 0.0359723869 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index 90f403317a..ea54b12ef6 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.765217313783005 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3055194275 + - 0.0075333942 + - -0.2385289215 + - - 1.6164615977 + - 1.2027256107 + - -0.0903539751 + - - 0.2584182224 + - 1.1921938767 + - 0.1925436007 + - - -0.4333398108 + - -0.0071463837 + - 0.3336670584 + - - 0.2690998692 + - -1.1988871502 + - 0.183475421 + - - 1.6272945034 + - -1.1948161358 + - -0.0997970291 + - - -1.9176632106 + - -0.0138135439 + - 0.5921749765 + - - -2.7243341699 + - 0.0101429276 + - -0.7069061589 + - - 3.3656691518 + - 0.0131346924 + - -0.4571066727 + - - 2.1387473963 + - 2.1456289706 + - -0.19237171 + - - -0.2748941507 + - 2.1291342867 + - 0.3108544497 + - - -0.255392696 + - -2.1415307863 + - 0.2950577381 + - - 2.1581045652 + - -2.1321595154 + - -0.2091100226 + - - -2.1818664462 + - -0.9019743692 + - 1.1703702581 + - - -2.1837367399 + - 0.8512357901 + - 1.2038742238 + - - -2.4891341976 + - -0.8589866299 + - -1.3232872576 + - - -2.4896805855 + - 0.9018251146 + - -1.2901897555 + - - -3.7965548708 + - 0.0060968727 + - -0.5057410833 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 92f0d9d266..45fcf076ee 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.193018326805138 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4332704117 + - -0.3491516832 + - 0.0781432452 + - - 1.3109193532 + - 0.6296839501 + - -0.2455415293 + - - -0.0096642472 + - 0.2164950613 + - 0.3695425233 + - - -0.6976536387 + - -1.0703613404 + - -0.1460365819 + - - -2.055972543 + - -0.3484069175 + - -0.008649641 + - - -1.2910171739 + - 0.9930545135 + - -0.0074002819 + - - 3.3740193264 + - -0.0512048879 + - -0.385998067 + - - 2.1886559386 + - -1.3520900432 + - -0.2782840408 + - - 2.5971920237 + - -0.4126779127 + - 1.1561660528 + - - 1.5781636886 + - 1.632728492 + - 0.1019294799 + - - 1.1843224997 + - 0.7016295612 + - -1.3313193093 + - - 0.0861729886 + - 0.1676691622 + - 1.4593325812 + - - -0.5495193504 + - -1.9951311582 + - 0.4104881098 + - - -0.4442696087 + - -1.2453186886 + - -1.1948999211 + - - -2.5145894 + - -0.5457924143 + - 0.9607851677 + - - -2.7998909895 + - -0.5106624285 + - -0.7870567009 + - - -1.207621267 + - 1.4033181963 + - -1.0164501075 + - - -1.6319288229 + - 1.7796506184 + - 0.664960349 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index 970df570df..1a4cb970f4 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.8804770554407 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4337748675 + - -0.5689463503 + - -0.189386208 + - - 0.7296855011 + - 0.5682505199 + - 0.2714698389 + - - -0.6794731348 + - 0.6012837846 + - -0.2693410165 + - - -1.3286679701 + - -0.5707638916 + - 0.2197334596 + - - 0.8760835145 + - -1.3328830074 + - -0.0014709845 + - - 1.2784728967 + - 1.4462452463 + - -0.0696626777 + - - 0.6939521263 + - 0.5886893383 + - 1.367115167 + - - -0.6508962093 + - 0.5991278357 + - -1.3633360028 + - - -1.1919687493 + - 1.5060002939 + - 0.074679535 + - - -2.1477729558 + - -0.7067035984 + - -0.2628759837 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 2b5fa4d58d..438e5de0f5 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.409643562733942 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6611885672 + - -3.70562e-05 + - -2.942e-07 + - - -0.6612091649 + - 6.9685e-06 + - -1.558e-06 + - - 1.2285691771 + - 0.9222315681 + - 2.696e-07 + - - 1.2285074693 + - -0.9223436794 + - 3.15e-07 + - - -1.2285284462 + - 0.9223133792 + - -2.1144e-06 + - - -1.2285894549 + - -0.9222618795 + - -2.1597e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index 18284516f4..7990459e93 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.512984912419017 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4566816205 + - -0.55721054 + - -0.2378641541 + - - 0.7220187695 + - 0.5878878419 + - 0.2856307093 + - - -0.6787614009 + - 0.6016838034 + - -0.2988580451 + - - -1.4086680564 + - -0.5922430049 + - 0.1344081004 + - - 2.3416550197 + - -0.6749474385 + - 0.2375676106 + - - 0.9055134845 + - -1.3936738663 + - -0.0811777742 + - - 1.237817083 + - 1.506875187 + - -0.0019009384 + - - 0.6404762575 + - 0.5939765515 + - 1.384075191 + - - -0.5971844656 + - 0.5698676515 + - -1.3868249282 + - - -1.1777565366 + - 1.5397044132 + - -0.02656238 + - - -1.7043215675 + - -0.4992364357 + - 1.0990017897 + - - -2.2418384353 + - -0.7338211192 + - -0.4206221802 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index ed6a9b0e90..1eec50e333 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.39614546029337 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8385305108 + - 0.1462125936 + - -1.4848e-06 + - - -0.6128109178 + - -0.0253179394 + - 5.3562e-06 + - - 1.6891031 + - -0.5176296134 + - 5.50131e-05 + - - -0.9596936486 + - -0.5757807033 + - -0.8835642333 + - - -1.123504696 + - 0.9404184531 + - -0.001997899 + - - -0.9602223135 + - -0.5723760615 + - 0.885483891 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index 09cf239083..452cc1e2e3 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.68039984231488 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.929652233 + - 5.357e-07 + - -0.0362123409 + - - 0.5008331565 + - 4.195e-07 + - -0.0235073132 + - - 0.5568567009 + - -1.24597e-05 + - 1.091699997 + - - 1.0080278444 + - -0.9101051383 + - -0.3666999612 + - - 1.0080299139 + - 0.9101118668 + - -0.3666821116 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 187e98bc1a..073d725a35 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {4,D} 4 O u0 p2 c0 {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.600482413832193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2527743045 + - -0.118555733 + - -0.0 + - - 0.0071312074 + - 0.0194558112 + - 0.0 + - - -1.2121321701 + - 0.0142070554 + - 0.0 + - - 2.1376242891 + - 0.4809430877 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index 5002235eb0..15124c23f2 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.133914692446385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.341e-07 + - 1.0176e-05 + - 1.2865480939 + - - 4.52e-08 + - -2.99339e-05 + - 0.0958185941 + - - 2.77e-08 + - 1.06908e-05 + - -1.1824789093 + - - 8.839e-07 + - 2.23298e-05 + - 2.348110056 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index 0f7ba7336a..ee4ff87024 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.559442508967038 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8239588795 + - 2.786e-06 + - 0.0 + - - 1.1285148646 + - 1.2012836915 + - 0.0 + - - -0.2589880512 + - 1.2109129864 + - 0.0 + - - -0.9216314357 + - -2.1989e-06 + - 0.0 + - - -0.2589854051 + - -1.2109154257 + - 0.0 + - - 1.128517746 + - -1.2012817308 + - 0.0 + - - -2.270677204 + - -3.55e-08 + - 0.0 + - - 2.9057635912 + - 3.6366e-06 + - 0.0 + - - 1.6674434771 + - 2.1396541668 + - 0.0 + - - -0.8264484929 + - 2.1313698765 + - 0.0 + - - -0.8264360389 + - -2.1313786607 + - 0.0 + - - 1.6674527115 + - -2.1396493507 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index ea2623dcd9..b24bda3b73 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.413820413151187 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1686754738 + - -0.1720594637 + - 0.0 + - - -0.2293151158 + - 0.5096459993 + - -0.0 + - - -1.0854447922 + - -0.3160791027 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index ef841fa8a6..413941c9fa 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.79034280288673 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1893143134 + - -0.2231781463 + - 1.073e-07 + - - -0.1054203043 + - 0.5477485097 + - 1.387e-07 + - - -1.1829119402 + - -0.3397906554 + - -3.56e-08 + - - 2.0319664702 + - 0.4700412254 + - -1.1298e-05 + - - 1.2603724298 + - -0.8538353248 + - -0.8856706385 + - - 1.2603836867 + - -0.8538204139 + - 0.8856805572 + - - -0.2049398856 + - 1.1741540538 + - 0.8880790846 + - - -0.2049392941 + - 1.174154178 + - -0.8880788611 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 8e9e103780..5804e9c4bb 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -168.3424311257415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.96197e-05 + - 6.0686e-06 + - -0.3404162589 + - - 0.5922936992 + - -1.1030419345 + - 0.1285860954 + - - -1.2514445101 + - 0.0386180764 + - 0.1286255866 + - - 0.6591969384 + - 1.0644059891 + - 0.1286066845 + - - -0.0001174294 + - 0.000124409 + - -1.4298677447 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index 35fb1d6e1e..01064d821c 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.84812649486755 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0961001352 + - -0.1219899955 + - -0.0 + - - -0.1243830418 + - 0.402918809 + - 0.0 + - - -1.1398253707 + - -0.1649503617 + - -0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index 35d0a1989d..eb76b5a716 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.62467496886885 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.698924052 + - 0.1880695004 + - -0.0 + - - -0.589667521 + - -0.0305172095 + - -0.0 + - - 1.1134633771 + - -0.8537621163 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index cc707d436c..0afaa064f2 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 C u1 p1 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.05377927120858 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7628949559 + - - 0.0 + - 0.0 + - -0.5085966373 + isotopes: + - 12 + - 19 + symbols: + - C + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 45f6b87ed9..7a350ecb78 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.488301839083313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7075799232 + - - 0.0 + - 0.0 + - -0.6289599317 + isotopes: + - 16 + - 19 + symbols: + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index 48f73f64d0..87d133b719 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 225.144673238291 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5240511022 + - - -2.6e-09 + - 0.0 + - -0.6625191154 + - - 0.9703917662 + - -0.0 + - 1.0779231785 + - - -0.9703917662 + - 0.0 + - 1.0779231785 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 7e4503ba12..f89576dd09 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.578882185725334 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5262594264 + - - 0.0 + - 0.0 + - -0.671853413 + - - 0.9388572259 + - -0.0 + - 1.1086353452 + - - -0.9388572259 + - 0.0 + - 1.1086353452 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 4ad4c5af9a..8474d26ae6 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.4602686057827 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6e-09 + - -0.0 + - 0.315739131 + - - -1.1325245047 + - 0.0 + - -0.208989239 + - - 1.1325245044 + - -0.0 + - -0.2089892383 + - - 0.0 + - 0.0 + - 1.4493930322 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index 31fdd15d62..b1980e39b1 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.45105034704683 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1303557232 + - -0.4013866813 + - 0.0001811821 + - - -1.1248375088 + - 0.2619470115 + - 6.07376e-05 + - - 1.1177135296 + - 0.0891442936 + - 0.0003975452 + - - -0.1024355212 + - -1.4971780893 + - 0.0001313048 + - - 1.0470069674 + - 1.0569030528 + - 0.000434294 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index 869df178b0..ad7423f991 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.912552360917041 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6011486806 + - 0.2101636463 + - -0.0 + - - -0.6052985755 + - -0.0543176378 + - -0.0 + - - 1.2354965208 + - -0.8264407754 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index a1803046cf..97f479de89 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.80911385694188 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6805316082 + - -0.4275306649 + - 0.0 + - - 1.5811003189 + - 0.3312352719 + - 0.0 + - - -1.0121464424 + - 0.0784560053 + - 0.0 + - - 0.7502095549 + - -1.5209162855 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index d4ec1535a2..4bdc04b560 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.37353820729096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0864164063 + - -0.1950138182 + - -0.0 + - - -0.1288936087 + - 0.3778991738 + - 0.0 + - - -1.1235163202 + - -0.2473131548 + - 0.0 + - - -0.0162554426 + - 1.4662345598 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index c046e231d3..104e73a662 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u1 p0 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.171023420450203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5585069035 + - -0.1738753065 + - -0.0 + - - 1.3594785412 + - 0.6143559264 + - -0.0 + - - -0.5888149952 + - 0.053611989 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index 48196003ba..7df2430d44 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.731843445504488 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.072280608 + - -0.2401843842 + - -6.1972e-06 + - - -1.1662906994 + - 0.2323796667 + - 6.9326e-06 + - - 1.1413879928 + - 0.1247480449 + - 3.814e-06 + - - 0.0971851128 + - -1.3790409216 + - -3.77492e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index 18e5ee7abe..099557bcd7 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p1 c-1 {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.699443413184305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0807498924 + - -0.1226126087 + - 0.0 + - - -0.2380625103 + - 0.0277708666 + - 0.0 + - - -1.4036097197 + - 0.001629888 + - 0.0 + - - 1.4420967515 + - 0.7767254756 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 3b3a02f5aa..327bae20c1 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.87598941270083 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0908622992 + - -9.6799e-06 + - 0.0 + - - 0.7594960912 + - -2.05273e-05 + - 0.0 + - - -0.1270305245 + - 1.1758489247 + - -1.7e-09 + - - -1.3956219311 + - 0.7369808092 + - 0.0 + - - -1.3956553435 + - -0.7369441613 + - 0.0 + - - -0.1270746735 + - -1.1758625031 + - 0.0 + - - 2.6530768115 + - 0.9253173605 + - 0.0 + - - 2.6531304582 + - -0.9253046864 + - 0.0 + - - 0.2169195871 + - 2.1989245974 + - 0.0 + - - -2.2848999144 + - 1.3499289009 + - 0.0 + - - -2.2849434963 + - -1.3498786214 + - 0.0 + - - 0.2168610475 + - -2.1989447248 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index b28f6450f9..cef6466c6c 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.5263522414500965 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0002689359 + - -1.154637392 + - -2.5e-09 + - - -1.0888252423 + - -0.3448967134 + - 0.0 + - - -0.7169224507 + - 0.9532303875 + - 0.0 + - - 0.7164210419 + - 0.9536294429 + - 0.0 + - - 1.0890230185 + - -0.344403055 + - 0.0 + - - -2.0433100034 + - -0.8404612695 + - 0.0 + - - -1.3742862615 + - 1.8056247681 + - 0.0 + - - 1.3735602203 + - 1.8062528917 + - 0.0 + - - 2.0437063521 + - -0.8396776267 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index 5719c6cb16..dc037e6af1 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.77565011329022 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7134656017 + - -0.1710442007 + - 0.0 + - - 0.6547465874 + - 0.3904911309 + - -0.0 + - - -0.6547484879 + - -0.3904964098 + - 0.0 + - - -1.7134625261 + - 0.1710489365 + - -0.0 + - - 0.5441106155 + - 1.4897644594 + - -0.0 + - - -0.5441238176 + - -1.4897706727 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index ab1b5fa702..0c7f5d65fa 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.072053848770448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7067970477 + - 0.0733862933 + - 0.098963282 + - - -0.7067999582 + - 0.0734996458 + - -0.0988938241 + - - 1.1435156687 + - 0.3227092799 + - -0.7775707808 + - - 1.0545635656 + - -0.8366054923 + - 0.3787645264 + - - -1.0546094308 + - -0.836214572 + - -0.3796016385 + - - -1.1434494302 + - 0.3219092106 + - 0.7779216875 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index f7e0412ede..5f794cb3ab 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.33405680435327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1863163269 + - 0.2657922298 + - 0.0006742138 + - - 0.8585163558 + - 0.6944452672 + - -0.0014049962 + - - -0.1733046361 + - -0.1851669176 + - -0.0003628965 + - - 0.1695777586 + - -1.480636089 + - -0.0001403866 + - - -1.74875481 + - 0.3619944035 + - 0.000292062 + - - 2.6643784139 + - 0.5986272464 + - 0.8287961766 + - - 2.6669983125 + - 0.5994053221 + - -0.8255822899 + - - 0.6138798698 + - 1.6717261975 + - 0.0004531278 + - - -0.5663780322 + - -2.1613070886 + - 0.0003037572 + - - 1.1401531239 + - -1.7465704828 + - -0.0003682026 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index da8ccc4757..e11d69e20b 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.609404696399395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5923984926 + - -0.024380524 + - 0.0688270747 + - - -0.735124387 + - 0.1512798258 + - -0.0221232974 + - - 1.0153268165 + - -0.9035355915 + - -0.194845481 + - - 1.1324290387 + - 0.7954297054 + - -0.1548115621 + - - -1.1486745946 + - -0.7801892265 + - 0.0227306018 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index 6c94523a66..7275ceb95d 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p2 c-1 {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.11840092903145 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117101151 + - -0.1397533404 + - 0.0 + - - -0.1113990397 + - 0.0172400302 + - -0.0 + - - -1.2298787004 + - 0.012222854 + - -0.0 + - - 1.5692361236 + - 0.7720331939 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index a525be20d0..93c64d66ae 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.402752022185766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0710595236 + - - 0.0 + - 0.0 + - -1.2080119006 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index fc440a61b1..de59ae4a6d 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c0 {1,T} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.511487121005384 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 2.4769e-06 + - -0.4959063589 + - - -0.0 + - -1.0244e-06 + - 0.6483122641 + - - -0.0 + - -7.6906e-06 + - -1.5627476955 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 7e346aeb17..2c1e55178e 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.30066363177342 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0923622076 + - - 0.0 + - 0.0 + - -0.8312598688 + isotopes: + - 19 + - 1 + symbols: + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index e3c1a2a3e7..a811f6a7b1 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p1 c-1 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.33590456553876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -8.41134e-05 + - 0.7357997181 + - - 0.0 + - 0.0001561952 + - -0.4272179527 + - - -0.0 + - -0.0005886861 + - -1.4242726397 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index 418310ae51..f05a93379f 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.842753534389175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7075051338 + - -0.1127480467 + - -0.0597311666 + - - 0.7075051338 + - 0.1127480467 + - -0.0597311666 + - - -1.0147027503 + - 0.6289117891 + - 0.477849273 + - - 1.0147027503 + - -0.6289117891 + - 0.477849273 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index b0496787e5..5cc44885e4 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.565074626919585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1030486621 + - - -0.9654222015 + - -0.0 + - -0.8243890478 + - - 0.9654222015 + - 0.0 + - -0.8243890478 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 6bca00b73c..6bf7351059 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 O u0 p3 c-1 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.38476717164048 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1072197758 + - - 0.0 + - 0.0 + - -0.8577582061 + isotopes: + - 16 + - 1 + symbols: + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index fee15af5d1..aeb2c2974e 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.878207784981356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1149895385 + - -0.0179666658 + - -0.0 + - - -0.1348758805 + - 0.4214282757 + - 0.0 + - - -1.1522067905 + - -0.1738060997 + - 0.0 + - - 1.1069932986 + - -0.9943875306 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 5d4c805b12..9f6667dd55 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.514502632333654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1082169676 + - - 0.0 + - 0.0 + - -0.8657357406 + isotopes: + - 16 + - 1 + symbols: + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 893665e2c5..5da0893cc0 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.349225914198325 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6829283215 + - -1.50732e-05 + - -0.1524625073 + - - 0.7182161335 + - 1.71124e-05 + - 0.1399041009 + - - -1.042798201 + - -0.8113202521 + - 0.3408828255 + - - -1.0428018053 + - 0.8113814084 + - 0.340730028 + - - 1.1203691891 + - -9.25432e-05 + - -0.7336081096 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index a9182a03c9..9337019349 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.8699980624049233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6818983997 + - -0.0270917972 + - 0.0510188203 + - - -0.6684498835 + - 0.1261120608 + - -0.0173938942 + - - 1.2381600256 + - 0.8852314293 + - -0.0815782817 + - - 1.1149271297 + - -0.9992505665 + - -0.1331047464 + - - -1.0968784858 + - -0.7323265657 + - 0.04772126 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index e7fbc1144c..ce0fff7c08 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.183062454174394 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7040430081 + - 0.2255010502 + - 0.0 + - - -0.5454750739 + - -0.1551391827 + - -0.0 + - - 1.2483106628 + - -0.7439862888 + - -0.0 + - - -1.1087681207 + - 0.6320934495 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index 4a3ba9add8..18309f27e3 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 169.80025072811077 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6230339425 + - -0.0337649067 + - -0.0 + - - -0.6094021341 + - 0.1306457625 + - -0.0 + - - 1.0676936318 + - -1.029567246 + - 0.0 + - - 1.2227694436 + - 0.8745376926 + - -0.0 + - - -1.1534496578 + - -0.6875471058 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index 41a28cf9d1..cd764522fb 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c+1 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.39865004396654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1043463203 + - 0.111810805 + - 0.0 + - - -0.1109514145 + - -0.01009522 + - -0.0 + - - -1.2303854134 + - -0.0172775537 + - -0.0 + - - 1.6740212322 + - -0.6956946902 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index e74f4eceae..304f61c2f4 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.892353318165824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0843886344 + - 0.1180619174 + - -0.0 + - - -0.5918457557 + - -0.0084787924 + - -0.0 + - - 1.3862687711 + - -0.800355868 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 341dad89f5..9e87294993 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.97091598016409 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6900668133 + - 0.1201402477 + - -0.0 + - - -0.7171047545 + - -0.0157446558 + - 0.0 + - - 0.933408284 + - -0.8194200796 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index caa9634cb1..f6990b6795 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u0 p3 c-1 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.385268617848418 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7917354693 + - - 0.0 + - 0.0 + - -0.7037648616 + isotopes: + - 16 + - 19 + symbols: + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index c4097a2332..63c8e6e33d 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u2 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.71814144008728 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1296151357 + - - 0.0 + - 0.0 + - -0.90730595 + isotopes: + - 14 + - 1 + symbols: + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index 6fcfcc20e6..fdf9df4baa 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.7954176688268 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6317504157 + - 0.1228336563 + - -0.0 + - - -0.5845546646 + - 0.1000737871 + - -0.0 + - - 1.4059020891 + - -0.6548223429 + - 0.0 + - - -1.104521931 + - -0.7826961045 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index 20727f52ef..374682c6c0 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.4955693511079744 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2695768858 + - -0.6763774882 + - -1.8336e-06 + - - 6.12e-08 + - 0.1251782042 + - -9.3484e-06 + - - -6.8987e-06 + - 1.4523625993 + - -1.517e-07 + - - -1.2695703268 + - -0.6763881262 + - 1.9974e-06 + - - 1.3128250555 + - -1.3286692718 + - -0.876086718 + - - 1.314506396 + - -1.3257331295 + - 0.8781902795 + - - 2.1505532613 + - -0.0362567623 + - -0.0018831419 + - - -0.9246552818 + - 2.0163467271 + - 0.0001800235 + - - 0.9246340063 + - 2.0163589891 + - -0.0001620549 + - - -2.150551245 + - -0.0362731163 + - 0.0015586903 + - - -1.3143518578 + - -1.3259962469 + - -0.8780096912 + - - -1.3129586631 + - -1.3284283242 + - 0.8762686304 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 4e13b81141..1a608f46c7 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.43686164607662 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1577693359 + - -0.1238307159 + - 0.0 + - - -0.044812105 + - 0.0175475058 + - -0.0 + - - -1.2061907506 + - 0.0154433113 + - 0.0 + - - 1.8140132832 + - 0.6379834857 + - -0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index 2d678a4b8b..d258bea075 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {2,T} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.106941727002074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -8.37013e-05 + - 1.1723919822 + - - 0.0 + - 8.50498e-05 + - 0.0219533991 + - - -0.0 + - -2.87182e-05 + - -1.1777193566 + - - 0.0 + - 0.0001366049 + - 2.2337291662 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 00b68fe509..3d04497465 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.283406603290086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.646302204 + - -1.3956354157 + - 4.93628e-05 + - - -0.5175141763 + - 0.099892497 + - 2.36944e-05 + - - -1.5830743665 + - 0.899417151 + - -7.91872e-05 + - - 0.8312778125 + - 0.684411271 + - 0.0001097763 + - - 1.9670214037 + - -0.0055668525 + - -8.80857e-05 + - - -1.6930575423 + - -1.6946214471 + - -0.000173875 + - - -0.1636643346 + - -1.8286231476 + - -0.8786732674 + - - -0.1640599076 + - -1.8285259995 + - 0.8790396278 + - - -2.589760542 + - 0.5013709482 + - -0.0001754992 + - - -1.4740115877 + - 1.9771740295 + - -8.01944e-05 + - - 0.870493071 + - 1.7696591372 + - 0.0003259513 + - - 1.9807544944 + - -1.0883042076 + - -0.0003212893 + - - 2.9248555325 + - 0.4967587825 + - -3.48183e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index 403a433474..d36da60282 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.490650824168723 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.2058575763 + - - 0.0 + - 0.0 + - -0.1030918521 + - - 0.0 + - 0.0 + - -1.2599815853 + - - 0.9409077998 + - 0.0 + - 1.7316312006 + - - -0.9409077998 + - 1.805e-07 + - 1.7316312006 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index 28b95c0c84..ba53615985 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.397429016398455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1872042064 + - -0.5892222772 + - 0.0 + - - 1.2187839119 + - 0.0225855867 + - 0.0 + - - 5.331e-07 + - 0.8363610345 + - 0.0 + - - -1.2188047289 + - 0.0226210074 + - 0.0 + - - -2.1871918639 + - -0.5892391174 + - 0.0 + - - 1.68374e-05 + - 1.4799133529 + - -0.8807529167 + - - 1.68374e-05 + - 1.4799133529 + - 0.8807529167 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index 7d24c6f673..5557efcefd 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -72.33133116142523 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3388410666 + - 0.0 + - 0.9799468426 + - - 1.1765606731 + - 0.0 + - 0.302415749 + - - 1.2082537354 + - 0.0 + - -1.0780435511 + - - 0.0 + - 0.0 + - -1.7601344244 + - - -1.2082537354 + - -1.72e-08 + - -1.0780435511 + - - -1.1765606731 + - -6.45e-08 + - 0.302415749 + - - -2.3388410666 + - 3.75e-08 + - 0.9799468426 + - - 0.0 + - 0.0 + - 1.0254841168 + - - 2.1577895972 + - 0.0 + - -1.5936852714 + - - 0.0 + - 0.0 + - -2.8419816317 + - - -2.1577895972 + - 7.85e-08 + - -1.5936852714 + - - 0.0 + - 0.0 + - 2.105738663 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index 3588fa614d..290514271d 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.11119909834694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.5777e-05 + - 2.2429e-06 + - 1.25003e-05 + - - -0.2144461387 + - -0.8913654053 + - -0.5856307938 + - - -0.5317227304 + - -0.0523123193 + - 0.9476202669 + - - 1.070011562 + - 0.0622894796 + - 0.1871896801 + - - -0.324057355 + - 0.8813747877 + - -0.5492541546 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 110c3d211c..17e2757366 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.813807224489084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1495351868 + - -0.0198500478 + - 3.9787e-06 + - - -0.6592572478 + - 0.0866795386 + - 1.0498e-06 + - - 1.5171529942 + - -0.5205443126 + - 0.8917568973 + - - 1.5170887799 + - -0.5212561638 + - -0.891374127 + - - 1.5172108505 + - 1.0043411913 + - -0.0004283536 + - - -0.9005477806 + - -1.2303130457 + - 4.914e-06 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 2197f44dff..241214c9d6 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.74647569262926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.61274e-05 + - 1.82073e-05 + - -0.1484052646 + - - 0.344760323 + - -0.9545212294 + - 0.2967708666 + - - -0.9991067171 + - 0.1787229703 + - 0.2968440109 + - - 0.6544431582 + - 0.7756890156 + - 0.2968167098 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index 7197ad023d..6fb29c4ad6 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.734822625378737 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5841160363 + - -0.0289243928 + - 0.0 + - - -0.6643464052 + - 0.1546970861 + - -1.5e-09 + - - 1.2439644037 + - 0.8372937182 + - 0.0 + - - 1.0640097685 + - -1.0110226802 + - 0.0 + - - -1.1622455536 + - -0.7356042841 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 0918de3e81..5c2ff00605 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.31677177990694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6645920876 + - -0.0203784853 + - 8.151e-07 + - - -0.7468365293 + - 0.1223609799 + - 1.2417e-06 + - - 1.0241890919 + - -0.5439739355 + - 0.8902419114 + - - 1.0839109172 + - 0.9834889437 + - -0.0002060557 + - - 1.0241493608 + - -0.5443176426 + - -0.8900523883 + - - -1.1451096614 + - -0.7518142932 + - 1.7079e-06 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index 2d654ffc00..60d1363b51 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.26017278431912 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5455214909 + - -2.676e-06 + - 1.9934e-06 + - - 0.7952412615 + - 1.7818e-05 + - -1.35605e-05 + - - -1.0295882052 + - -0.6658617435 + - -0.7748761538 + - - -1.0297854046 + - 1.0040287138 + - -0.1890695115 + - - -1.0294275369 + - -0.3382934586 + - 0.9640421892 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index 02588bf75e..f9580291c4 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.631383029494217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5739933176 + - -1.14398e-05 + - -0.0133677092 + - - 0.7894550931 + - -5.3756e-06 + - -0.0072625702 + - - -1.0010866888 + - -0.9074666013 + - -0.4563258459 + - - -0.8695627643 + - 0.0004269137 + - 1.0516133539 + - - -1.0010313862 + - 0.9071513312 + - -0.4569806914 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index c2f4c21d24..176b946ea4 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.31606824395361 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1413370088 + - -0.6400672172 + - 0.0960228834 + - - 1.2380748635 + - 0.055083936 + - -0.033961046 + - - 0.0602528856 + - 0.9333095461 + - -0.2072852861 + - - -1.0790580166 + - 0.4369205845 + - 0.4324915834 + - - -1.5475586055 + - -0.775530866 + - -0.1353451042 + - - -0.103088903 + - 1.0677524197 + - -1.2834884811 + - - 0.2855879996 + - 1.9041570529 + - 0.2311440801 + - - -1.7913165425 + - -0.6409077683 + - -1.1946662047 + - - -2.4464086661 + - -1.0496069554 + - 0.4095966877 + - - -0.8062836787 + - -1.5734646015 + - -0.0351303157 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 749e80084f..b39717e600 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.25745379006767 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6349415293 + - -1.8e-08 + - -2.7967e-05 + - - -0.7519099532 + - 2.68e-08 + - -2.6113e-06 + - - 0.9858792446 + - 0.8932867424 + - -0.5153967786 + - - 0.9857823266 + - -0.0001216023 + - 1.0311953487 + - - 0.9858788317 + - -0.8931652728 + - -0.5156072669 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index 2987410067..ddb5438e92 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.5131375174363 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3547645253 + - -0.4009203287 + - 6.524e-07 + - - 0.4736214814 + - 0.732551372 + - -1.34076e-05 + - - -0.8267921295 + - 0.4324993797 + - 1.91618e-05 + - - -1.2841556715 + - -0.6744123649 + - -1.17146e-05 + - - 1.1859780554 + - -1.0105552233 + - -0.8855957171 + - - 2.3596371086 + - 0.0083987989 + - -0.0014519134 + - - 1.187938398 + - -1.0089458236 + - 0.8870866614 + - - -1.417114416 + - 1.3565158858 + - 4.30619e-05 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index 1275bc1d9d..58f6ba2fff 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.79692521479183 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1205607674 + - -0.2235110839 + - -0.0217779293 + - - -0.0232868127 + - 0.6058374045 + - 0.0196519981 + - - -1.1528679801 + - -0.2709957902 + - 0.1015696084 + - - 1.9653913881 + - 0.4643050459 + - -0.0251862182 + - - 1.135238238 + - -0.8357771916 + - -0.9265516916 + - - 1.1680016381 + - -0.8640358105 + - 0.8603009227 + - - -1.5827575261 + - -0.1021584549 + - -0.7476682889 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index 7479391873..d0582c8f56 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {5,S} 8 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.42736789905698 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4466473529 + - -1.2377706363 + - -1.39574e-05 + - - -0.6097063702 + - -0.0466539593 + - -5.2292e-06 + - - -1.6257953575 + - 0.5789865278 + - 2.81526e-05 + - - 0.5246649707 + - 0.7534088251 + - -4.50397e-05 + - - 1.7479816107 + - 0.0038467002 + - 2.68093e-05 + - - 1.8245118474 + - -0.6135248515 + - 0.8919082928 + - - 1.8243230876 + - -0.6140388883 + - -0.8915100734 + - - 2.5134419091 + - 0.7740635207 + - -0.0002757142 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index b7e0059273..7c120bcdd1 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.670929940122134 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6293830052 + - -0.1346781787 + - -2.41209e-05 + - - 0.3531812208 + - 0.5101402571 + - 2.57007e-05 + - - -0.6715390557 + - -0.434849917 + - 4.09795e-05 + - - -1.7177774441 + - 0.0801356292 + - -3.6362e-05 + - - 2.1723924159 + - 0.172073947 + - -0.8916942377 + - - 1.4957708752 + - -1.2158351894 + - 0.0009376955 + - - 2.1730818543 + - 0.1735726436 + - 0.890699702 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index bc6778db89..f2e87f08b8 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.65620964857935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9770280044 + - -0.7223124014 + - -0.135842628 + - - 1.3221841472 + - 0.6026636666 + - 0.2332228384 + - - -0.1048992495 + - 0.7068244277 + - -0.2611389129 + - - -0.8835961218 + - -0.2932904222 + - 0.3627583518 + - - -2.2214482476 + - -0.2701841236 + - -0.0703724933 + - - 1.4220562935 + - -1.5571157445 + - 0.2902567689 + - - 2.0022058141 + - -0.8547986892 + - -1.2200519199 + - - 3.0027355027 + - -0.7714882656 + - 0.2309634533 + - - 1.3235242468 + - 0.735236268 + - 1.3180446639 + - - 1.888719434 + - 1.4364567078 + - -0.1896169141 + - - -0.5223130513 + - 1.6976312393 + - -0.0339989316 + - - -0.1401750859 + - 0.5754331193 + - -1.3535020961 + - - -2.7524677206 + - -1.0612556925 + - 0.4548720994 + - - -2.2942364801 + - -0.4469795678 + - -1.1505736161 + - - -2.6984679053 + - 0.6912545866 + - 0.1563268528 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 8c382c1e3b..003b70ca8c 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.9990902257733 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.3476e-06 + - -5.65681e-05 + - 0.0 + - - -0.9473546937 + - -0.5139237509 + - 0.0 + - - 0.0283042205 + - 1.0771798891 + - 0.0 + - - 0.9190645586 + - -0.5629167295 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index 174331977f..9f0af5b7d0 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.063332948273704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6104612109 + - -0.0161605303 + - 5.107e-07 + - - -0.8121890396 + - 0.1433369302 + - 1.784e-06 + - - 1.0717145299 + - -0.5431806777 + - -0.8821161383 + - - 1.09692835 + - 0.9750323992 + - -0.0001563646 + - - 1.0717607294 + - -0.5429216648 + - 0.8822517629 + - - -1.2178475973 + - -0.795325386 + - 5.1877e-06 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index 4876a19e79..ec40827b71 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.50981353772457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6258391663 + - -0.0124440418 + - 4.88052e-05 + - - -0.7988418585 + - 0.1529064409 + - 2.10664e-05 + - - 0.961010315 + - -0.5817892712 + - -0.8778619313 + - - 1.1257181275 + - 0.9548124857 + - 0.0018531399 + - - 0.9610689062 + - -0.5853557602 + - 0.8755690194 + - - -1.2109393369 + - -0.7833482894 + - -5.237e-07 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 2a97c52624..32111da7a1 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.301758093612177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7060102127 + - -5.297e-07 + - 0.0177552676 + - - 0.7482210375 + - -2.947e-07 + - -0.1211063759 + - - -1.115235154 + - 0.8767778765 + - -0.4838896748 + - - -1.0714174799 + - -6.5448e-05 + - 1.0513726399 + - - -1.1152498236 + - -0.8767056043 + - -0.48400599 + - - 1.1502074588 + - 0.8121580617 + - 0.3288693399 + - - 1.1502090122 + - -0.8121596449 + - 0.3288667109 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index 3870f6e8dc..9daa92f604 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.835520278272448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2149825493 + - -3.9001e-06 + - 0.0449957477 + - - -0.7527550034 + - -2.36449e-05 + - -0.3649498427 + - - 0.0530635726 + - -1.1870921926 + - 0.163846212 + - - 1.5202612844 + - -0.7754637341 + - -0.0312441694 + - - 1.5202789812 + - 0.7754584979 + - -0.0311073733 + - - 0.0530408466 + - 1.1871116832 + - 0.1637390951 + - - -2.7359206986 + - 0.8819808428 + - -0.3323101927 + - - -2.3039652764 + - -0.0002606481 + - 1.1348041564 + - - -2.7360771213 + - -0.8817108425 + - -0.3327405775 + - - -0.6853160276 + - -7.36855e-05 + - -1.4605041046 + - - -0.1698031068 + - -1.3103085757 + - 1.2292419689 + - - -0.1962120258 + - -2.1275470851 + - -0.3302936617 + - - 2.1652474348 + - -1.1882483998 + - 0.7443990878 + - - 1.894687396 + - -1.1534533076 + - -0.9839240586 + - - 1.8949716323 + - 1.1536191647 + - -0.9836119547 + - - 2.1650781632 + - 1.1880731941 + - 0.7447823098 + - - -0.1699571138 + - 1.3105334246 + - 1.2290819417 + - - -0.1961760486 + - 2.1274756617 + - -0.3306029314 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index f310807626..3b0b45ca23 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.43386422929284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5047153108 + - - -1.1015957955 + - 1.7e-09 + - -0.2907624355 + - - 1.1015957955 + - -1.7e-09 + - -0.2907624355 + - - 0.0 + - -0.9112486746 + - 1.1027159012 + - - 2.44e-08 + - 0.9112486746 + - 1.1027159012 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 41cb38fe87..265784b975 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 93.07937402423804 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1001940936 + - - -0.9992055561 + - -0.0 + - -0.3005822808 + - - 0.9992055561 + - 0.0 + - -0.3005822808 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index a2dd7c4651..d58ea427f6 100644 --- a/input/reference_sets/main/Methyleneamidogen anion.yml +++ b/input/reference_sets/main/Methyleneamidogen anion.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.729636500458895 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4878159788 + - - 0.0 + - 0.0 + - -0.749273603 + - - 0.9273314686 + - -0.0 + - 1.1590086897 + - - -0.9273314686 + - 0.0 + - 1.1590086897 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index a0f77eef35..78ac5e85db 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.22666750824407 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5007246046 + - - 0.0 + - 0.0 + - -0.7349428539 + - - 0.937474576 + - -0.0 + - 1.0701264898 + - - -0.937474576 + - 0.0 + - 1.0701264898 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 147f49cb25..53691a5066 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.24277524815798 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1600067534 + - - 0.0 + - 0.0 + - -0.9600405206 + isotopes: + - 12 + - 1 + symbols: + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index 11ca1cbec6..4360e1f889 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 261.0739314780768 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.53306e-05 + - -8.41919e-05 + - 0.0 + - - 0.0764720219 + - 1.0875135388 + - 0.0 + - - -0.9805217919 + - -0.4773506151 + - 0.0 + - - 0.9041417539 + - -0.6096577721 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index e01d7251a4..3f9f2032c2 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.52960525454922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0390685402 + - -0.2189543143 + - -3.66e-08 + - - -0.0628510854 + - 0.6097213119 + - 3.653e-07 + - - -1.2237163405 + - -0.2781719131 + - -4.49e-08 + - - 1.0573787121 + - -0.8747058337 + - -0.8876988219 + - - 1.9433531315 + - 0.4107253025 + - -1.48787e-05 + - - 1.0573963223 + - -0.8746887729 + - 0.8877113565 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index 1e92c49b6e..32297034f3 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.905903482054901 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0856953681 + - -0.1816616203 + - -1.2881e-06 + - - -0.1589513623 + - 0.5428342703 + - 2.3287e-06 + - - -1.1728922502 + - -0.2788524566 + - 3.761e-07 + - - 1.1370956855 + - -0.797653417 + - 0.8950223507 + - - 1.1367337814 + - -0.7982449144 + - -0.8946345983 + - - 1.8667472251 + - 0.5740135436 + - -0.0004016624 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 3ddf932960..1a2b9dfbd9 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.32997230561912 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7666426522 + - -0.2953445567 + - 0.1777647395 + - - -0.507583215 + - 0.1612890448 + - -0.5078972492 + - - 1.077027075 + - -0.526423158 + - 0.0559445519 + - - 0.3782604217 + - 1.1430786963 + - 0.1534994037 + - - -1.6055048746 + - -0.3710270178 + - 1.2533252076 + - - -2.5757531525 + - 0.4154375044 + - -0.0071465466 + - - -2.0819716418 + - -1.2717526136 + - -0.189265783 + - - -0.5692535249 + - 0.2384086667 + - -1.5874799894 + - - 0.8736348352 + - 1.888747336 + - -0.4536141587 + - - 0.1022078324 + - 1.4688175462 + - 1.1488670766 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index a2d0ca7f3c..10932b4627 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.8767705248381 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0890928764 + - 0.6135054243 + - -0.0 + - - -6.7373e-06 + - 5.03678e-05 + - 0.0 + - - -1.0759605852 + - 0.6362404292 + - 0.0 + - - -0.0131263961 + - -1.2497899252 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index 3c24f91397..3dd5504100 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,S} {3,D} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.6645503511663 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.107212639 + - 0.5659242938 + - 0.0 + - - -0.1428426874 + - -0.0354833901 + - 2.3e-09 + - - -0.1434020989 + - -1.2397422511 + - 0.0 + - - -1.053236686 + - 0.728858492 + - 0.0 + - - 1.7153079783 + - -0.1919405469 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index e871c50fb5..a3b5317143 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u1 p1 c0 {2,D} 2 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.9288954857605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6088353476 + - - 0.0 + - 0.0 + - -0.5327309291 + isotopes: + - 14 + - 16 + symbols: + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index dd0c1006c7..404fcb3f1f 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u1 p0 c0 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 105.96306562893785 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6239793759 + - - 0.0 + - 0.0 + - -0.5348394651 + isotopes: + - 12 + - 14 + symbols: + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index ee0a40f731..07de3773ba 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.873078223202455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4576080186 + - - -1.0613247735 + - -0.0 + - -0.2002035081 + - - 1.0613247735 + - 0.0 + - -0.2002035081 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 54734625f3..faa5ddaa56 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.805933099242854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2764982757 + - -1.075791438 + - -9.8422e-05 + - - 1.714140828 + - 1.956e-07 + - 3.19e-08 + - - 2.2765034941 + - 1.0757894262 + - 9.82568e-05 + - - 0.2372647081 + - 1.639e-07 + - 1.661e-07 + - - -0.4254927241 + - -1.2135004228 + - 3.62723e-05 + - - -1.8110158333 + - -1.2050692206 + - 4.01447e-05 + - - -2.5006827991 + - 9.928e-07 + - -5.84e-08 + - - -1.8110156675 + - 1.2050703363 + - -4.01617e-05 + - - -0.4254922512 + - 1.2135010756 + - -3.60738e-05 + - - 0.141833995 + - -2.1319050234 + - 6.27994e-05 + - - -2.3525440023 + - -2.1412599478 + - 7.39624e-05 + - - -3.5829800057 + - 1.541e-07 + - -2.775e-07 + - - -2.3525439976 + - 2.141260652 + - -7.43196e-05 + - - 0.1418414585 + - 2.1319013381 + - -6.28015e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index 8165f51448..75901986f0 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.954987617348666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3206131058 + - - -1.0919743092 + - -0.0 + - -0.1402682338 + - - 1.0919743092 + - 0.0 + - -0.1402682338 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 90559d9ca0..0ba29e01cf 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.236992877868959 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.317777914 + - 0.0003044586 + - -0.0034605072 + - - 0.1722086368 + - 6.233e-07 + - -0.0089350052 + - - 0.7273020422 + - 1.0779285406 + - 0.0023153957 + - - 0.7266853402 + - -1.0782487517 + - 0.0023148665 + - - -1.6542726228 + - -0.9025252683 + - -0.4994101619 + - - -1.6224110331 + - -0.0025367472 + - 1.040362711 + - - -1.6540083768 + - 0.9057925898 + - -0.494686567 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index 1770bdc44f..74c2bd070a 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p0 c+1 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 231.6818505170402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.3e-09 + - -1.1113887148 + - - 0.0 + - -1.44e-08 + - 2.2e-09 + - - 0.0 + - 6.3e-09 + - 1.1113887129 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index fcc8198523..e37b1bf9f9 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.844239547220976 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6562271065 + - -1.0171246451 + - 0.0 + - - -0.065232113 + - -0.0001122266 + - 0.0 + - - 0.6560025679 + - 1.0173052856 + - -0.0 + - - -1.2551515756 + - -8.24422e-05 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index 775bad6295..32f179312d 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.5477326612238 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0511932749 + - -0.0615396122 + - -0.0 + - - -0.8002697321 + - 0.5268089954 + - 0.0 + - - -1.5335496935 + - -0.330186195 + - -0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index 42c94d2c26..11bc17d4da 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.360742480987863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5576985092 + - 0.1576390138 + - -0.0 + - - -0.619966207 + - -0.0410015939 + - -0.0 + - - 1.0558400917 + - -0.7754603451 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index ee41f666d9..e2e183d74c 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p1 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.59882144815391 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1621894841 + - -0.5191791209 + - -0.0 + - - -1.0470027353 + - 0.254871325 + - 0.0 + - - 1.0750223891 + - 0.0700300092 + - -0.0 + - - 0.911169158 + - 1.0350431734 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index c4dc7bfe0d..db2663ed61 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p0 c+1 {1,D} {3,D} 3 N u0 p2 c-1 {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.37417452176584 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -3.74502e-05 + - 1.1902010872 + - - -0.0 + - 7.27488e-05 + - 0.0753845873 + - - 0.0 + - -3.08862e-05 + - -1.1073874651 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index 0ed971f318..e0e00a03f4 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.556710609930983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5385433221 + - -0.0260916563 + - -4.0e-10 + - - 0.7309499368 + - 0.0064543392 + - 8.0e-10 + - - -1.0388981146 + - 0.0655034401 + - -0.87583556 + - - -1.0388981146 + - 0.0655034401 + - 0.87583556 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index 5e22038045..192ca65cf1 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.053344963871913 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2470305305 + - -1.3433e-06 + - -3.0e-10 + - - -0.5837965152 + - -1.23e-08 + - 0.0 + - - -1.0695559014 + - 1.0807150106 + - -1.4e-09 + - - -1.0695620252 + - -1.0807121452 + - -1.4e-09 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index a48b8183c1..e6bf0fd2d7 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 S u0 p2 c0 {6,S} {8,S} 8 S u0 p2 c0 {1,S} {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.42733237619399 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1860568416 + - -0.8086952063 + - 0.5019390409 + - - 2.1201115103 + - 0.9761449149 + - -0.5019473414 + - - 0.8086596935 + - 2.1859886896 + - 0.5020162627 + - - -0.976105749 + - 2.1200602739 + - -0.5020078637 + - - -2.1860568416 + - 0.8086952063 + - 0.5019390409 + - - -2.1201115103 + - -0.9761449149 + - -0.5019473414 + - - -0.8086596935 + - -2.1859886896 + - 0.5020162627 + - - 0.976105749 + - -2.1200602739 + - -0.5020078637 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 1f0170fe65..c5353df33d 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -68.57056369856515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3440798952 + - 0.0 + - 1.7018265093 + - - 0.6924921461 + - 0.0 + - 0.5303488013 + - - 1.392998352 + - 0.0 + - -0.6571908725 + - - 0.6933054141 + - 0.0 + - -1.85652283 + - - -0.6933054141 + - -5.15e-08 + - -1.85652283 + - - -1.392998352 + - -3.87e-08 + - -0.6571908725 + - - -0.6924921461 + - 4.63e-08 + - 0.5303488013 + - - -1.3440798952 + - 4.48e-08 + - 1.7018265093 + - - 2.4741830628 + - 0.0 + - -0.625387434 + - - 1.2376538959 + - 0.0 + - -2.7908341616 + - - -1.2376538959 + - -1.812e-07 + - -2.7908341616 + - - -2.4741830628 + - -6.81e-08 + - -0.625387434 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index f1b84c1438..043e1e1981 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.955847908817827 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0004859948 + - -1.0658690108 + - 0.0027792537 + - - -1.0338772476 + - -0.0620029019 + - -0.0014942308 + - - -0.0005547527 + - 1.0736363428 + - 0.0014489655 + - - 1.0338721637 + - -0.0609971266 + - -0.0014801832 + - - -1.6584435537 + - -0.1325182408 + - -0.8943591494 + - - -1.6658328674 + - -0.1322079221 + - 0.8860720344 + - - -0.0008644458 + - 1.6978699836 + - 0.8914432737 + - - -0.0008557611 + - 1.704645895 + - -0.8837335061 + - - 1.6658835591 + - -0.1305873447 + - 0.8860948118 + - - 1.6585187734 + - -0.1309048625 + - -0.8943367171 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index 5896903d56..be0116b098 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.715839962890195 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.730794103 + - -0.3731647794 + - -3.3909e-05 + - - 4.6298e-06 + - 0.8477473981 + - 2.4399e-06 + - - -0.7308422162 + - -0.3731304686 + - 1.41581e-05 + - - 1.263924835 + - -0.5909209254 + - 0.9186874998 + - - 1.2638641407 + - -0.590902418 + - -0.9187949608 + - - -1.263922741 + - -0.5908615684 + - 0.9187706675 + - - -1.2639829419 + - -0.590843101 + - -0.9187117593 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index e32bdc8752..205784f3fe 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.23884771390899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2556806851 + - -0.1315074788 + - 0.0 + - - -0.0226417922 + - 0.036177769 + - 0.0 + - - -1.1892079766 + - 0.0081051622 + - 0.0 + - - 2.1154304553 + - 0.5071369609 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index 8533ec3db6..b7f5897b57 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c+1 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 197.92702465287152 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.4905e-06 + - 0.0 + - 0.5137366825 + - - 3.5531e-06 + - 0.0 + - -0.5866090001 + - - 2.85186e-05 + - 0.0 + - 1.6104519057 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 55c2cfaf4c..585e8328e3 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.86509781460023 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.7996e-06 + - 5.84926e-05 + - -0.0755541902 + - - -0.0355211666 + - -0.9398575064 + - 0.2013856593 + - - 0.831957985 + - 0.4389616179 + - 0.2015288096 + - - -0.7964832154 + - 0.5004279478 + - 0.201519053 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index 33d197ab90..f2fcc14eb2 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.21565028774467 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0874693878 + - -0.0 + - 0.2642897805 + - - 0.0 + - 0.0 + - -0.5946520242 + - - -1.0874693878 + - 0.0 + - 0.2642897805 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index 35017bdc20..a8eb5d0c12 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p1 c+1 {1,S} {3,D} 3 O u0 p2 c0 {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.869604206813065 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0616830383 + - 0.0 + - 0.2136329769 + - - 0.0 + - 0.0 + - -0.4272659099 + - - -1.0616830383 + - -0.0 + - 0.2136329769 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index c152cfadcc..0593871bf5 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.0890456875404064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4964319122 + - -0.3121305488 + - -0.1228842213 + - - 0.480942692 + - 0.6497705395 + - 0.0275530788 + - - -1.0289555855 + - -0.1253069115 + - -0.0019372012 + - - 1.6732481184 + - -0.5709024304 + - 0.7955815606 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index f911aff00f..9fd9723f9d 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p1 c0 {1,S} {3,D} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.13895653648147557 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2773363026 + - -0.4680932102 + - 6.041e-07 + - - 0.5288525832 + - 0.7284056088 + - -3.543e-07 + - - -0.8214186071 + - 0.540525219 + - 1.02e-07 + - - -1.1587553327 + - -0.5895700895 + - 1.836e-07 + - - 0.5704618252 + - -1.1496150053 + - -4.1811e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 02775800e1..45770f29fe 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.32270432284102 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1695986437 + - -0.7496438262 + - 0.0 + - - 1.1917768719 + - 0.6456804425 + - 0.0 + - - 9.59072e-05 + - 1.3622731018 + - 0.0 + - - -1.1916771449 + - 0.6458410593 + - 0.0 + - - -1.1697120074 + - -0.7494863042 + - 0.0 + - - -0.0001077826 + - -1.541252139 + - 0.0 + - - 2.1441656327 + - -1.2451496913 + - 0.0 + - - 2.1410308434 + - 1.1804103277 + - 0.0 + - - 0.0001645544 + - 2.4484165875 + - 0.0 + - - -2.1408576676 + - 1.1806962417 + - 0.0 + - - -2.1443502904 + - -1.244847471 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index bf1d87c979..3f49acc9d2 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.568190530060868 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8462532073 + - 0.0291754429 + - 6.701e-07 + - - 1.1240013283 + - 1.2124123142 + - -8.27e-08 + - - -0.26341338 + - 1.1912114243 + - -8.763e-07 + - - -0.9321934797 + - -0.0257161683 + - -6.145e-07 + - - -0.2182050337 + - -1.2170505364 + - -4.613e-07 + - - 1.1659317156 + - -1.1821886083 + - 1.545e-07 + - - -2.2953762749 + - -0.1109780771 + - -7.582e-07 + - - 2.9277263605 + - 0.049120721 + - 1.661e-06 + - - 1.6403008579 + - 2.1638362307 + - -1.31e-07 + - - -0.8264592181 + - 2.1182583533 + - -2.1885e-06 + - - -0.7608159304 + - -2.1528654961 + - -4.88e-08 + - - 1.7195227968 + - -2.1124544816 + - 8.433e-07 + - - -2.6715108139 + - 0.7748660786 + - 1.31908e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index 985d4b447f..6195a6c0bf 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.50340644053809 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8199082435 + - 3.3014e-06 + - 0.0 + - - 1.0942295132 + - 1.1930062922 + - 0.0 + - - -0.2862860716 + - 1.2056686253 + - 0.0 + - - -1.0713479953 + - -1.2124e-06 + - 0.0 + - - -0.2862788624 + - -1.2056675295 + - 0.0 + - - 1.0942360746 + - -1.1930053337 + - 0.0 + - - -2.3362615933 + - -4.0007e-06 + - 0.0 + - - 2.9035806607 + - 6.3978e-06 + - 0.0 + - - 1.629284426 + - 2.1402567066 + - 0.0 + - - -0.8294225548 + - 2.145642044 + - 0.0 + - - -0.8294107019 + - -2.1456442555 + - 0.0 + - - 1.6292955038 + - -2.1402537477 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 82b13321eb..0aa2c505e5 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -14,6 +14,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.681595140616244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7718368497 + - 4.0376e-06 + - 0.0 + - - 1.0795044982 + - 1.220280654 + - 0.0 + - - -0.2877451221 + - 1.2360571833 + - 0.0 + - - -1.042475229 + - -2.4254e-06 + - 0.0 + - - -0.2877374994 + - -1.2360575654 + - 0.0 + - - 1.0795119326 + - -1.2202781871 + - 0.0 + - - -2.2869004498 + - -3.5758e-06 + - 0.0 + - - 2.8540327634 + - 7.025e-06 + - 0.0 + - - 1.6367741768 + - 2.1481176374 + - 0.0 + - - -0.8548899455 + - 2.1573820474 + - 0.0 + - - -0.8548741778 + - -2.1573884249 + - 0.0 + - - 1.6367882016 + - -2.148111861 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index cb3728b56e..c8e6a3beed 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -13,6 +13,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 82.12041235200469 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2201485883 + - -0.7674131287 + - 0.0 + - - 1.2069825322 + - 0.6277344084 + - 0.0 + - - 2.4599e-06 + - 1.3152130691 + - 0.0 + - - -1.2069753175 + - 0.627744368 + - 0.0 + - - -1.2201563678 + - -0.7674063133 + - 0.0 + - - -3.4533e-06 + - -1.3870276701 + - 0.0 + - - 2.1517302444 + - -1.3183674021 + - 0.0 + - - 2.1427253604 + - 1.1730684367 + - 0.0 + - - 1.02157e-05 + - 2.3975111162 + - 0.0 + - - -2.1427154102 + - 1.1730767238 + - 0.0 + - - -2.1517410611 + - -1.3183572751 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 1ddd592ee4..8167d9dc24 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.50782034550529 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2435911071 + - 0.2647401477 + - 0.0357037926 + - - 1.345359762 + - 1.3217762898 + - -0.0450160732 + - - -0.0166634151 + - 1.0797690414 + - -0.0939107338 + - - -0.5103139181 + - -0.2247692826 + - -0.0575872232 + - - 0.4016955426 + - -1.2758981961 + - 0.011314102 + - - 1.7670826249 + - -1.0364782868 + - 0.0614511684 + - - -1.9527348908 + - -0.5299531981 + - -0.0909183406 + - - -2.9457849833 + - 0.3288396779 + - 0.1049750033 + - - 3.3081393121 + - 0.4571461985 + - 0.0713187652 + - - 1.7111072901 + - 2.3402573558 + - -0.0771169898 + - - -0.7024530704 + - 1.9132807784 + - -0.1742647597 + - - 0.0314397725 + - -2.2944408091 + - 0.0310480451 + - - 2.4581995397 + - -1.8675480527 + - 0.1186326295 + - - -2.1964778736 + - -1.5711854369 + - -0.2809881594 + - - -3.9762137711 + - 0.0036166889 + - 0.0613220399 + - - -2.772179766 + - 1.3750076693 + - 0.3239317675 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 91f174f496..60fcaed37e 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 273.1073985457196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2684697547 + - -0.8166405487 + - 0.0 + - - 1.2082938953 + - 0.606806686 + - 0.0 + - - 0.0001246194 + - 1.2879981232 + - 0.0 + - - -1.2081411516 + - 0.6069423087 + - 0.0 + - - -1.2686712384 + - -0.81638491 + - 0.0 + - - -0.0001098223 + - -1.1703545972 + - 0.0 + - - 2.1768127853 + - -1.4000517554 + - 0.0 + - - 2.1619751194 + - 1.1202038169 + - 0.0 + - - 0.0002225586 + - 2.3687399523 + - 0.0 + - - -2.1616843109 + - 1.1205574735 + - 0.0 + - - -2.1771224937 + - -1.3996518591 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 0a5ff538ab..66709c711e 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.65437123941861 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4942050495 + - - 0.0 + - 0.0 + - 1.6669154048 + - - -1.4438618007 + - 0.0 + - -0.4794285066 + - - 1.4438618007 + - -0.0 + - -0.4794285066 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 7574bc1dc7..8882e76d85 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.044823558670963 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3721363542 + - -0.0603466099 + - 0.3174299591 + - - 0.7984966823 + - 1.1727280501 + - -0.2078613218 + - - -0.6554668686 + - 1.2856223671 + - 0.2285603277 + - - -1.4468333625 + - 0.0636276609 + - -0.2330456058 + - - -0.7663448384 + - -1.2231107551 + - 0.2285739461 + - - 0.6924904132 + - -1.23828141 + - -0.207683072 + - - 2.3605875228 + - -0.1035411985 + - 0.1085573812 + - - 0.8411298902 + - 1.2078259287 + - -1.3109162502 + - - 1.3775086413 + - 2.0166898708 + - 0.170490739 + - - -1.0932905404 + - 2.2019161092 + - -0.173542206 + - - -0.6877297478 + - 1.3542822826 + - 1.3196013811 + - - -2.4738868201 + - 0.1087496199 + - 0.1350987771 + - - -1.5024321934 + - 0.0659837296 + - -1.3277727798 + - - -1.2831117175 + - -2.097291275 + - -0.1739058381 + - - -0.8045017533 + - -1.2884907792 + - 1.3196353202 + - - 1.1946787054 + - -2.1301251586 + - 0.1702560875 + - - 0.7320413778 + - -1.2770883386 + - -1.3107779708 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 22482a665f..4b89705f2e 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.508752520074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1177392816 + - -1.0483e-06 + - -2.2934e-06 + - - -0.199783668 + - 4.4488e-06 + - 1.24399e-05 + - - -1.4788909668 + - -1.9305e-06 + - -6.9973e-06 + - - 1.6828114961 + - 0.9265745886 + - -9.4479e-06 + - - 1.6828006233 + - -0.9265834084 + - -9.4473e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index f63dc82876..9da0896e96 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.77462628005094 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9644557292 + - -0.0384235024 + - 0.0671663318 + - - 0.6749844989 + - 0.749891151 + - -0.0848309602 + - - -0.5565885461 + - -0.1359338916 + - -0.0163146257 + - - -1.7416457959 + - 0.5329742181 + - 0.0610308391 + - - -0.5042447363 + - -1.348299226 + - -0.0350028593 + - - 2.0385056165 + - -0.8057370878 + - -0.7011143165 + - - 1.9993630263 + - -0.541462946 + - 1.0326220347 + - - 2.8279416827 + - 0.621898307 + - -0.011703781 + - - 0.6506003054 + - 1.2696303281 + - -1.0473462615 + - - 0.5934389986 + - 1.5237940964 + - 0.6831373403 + - - -2.5932785743 + - -0.000450296 + - 0.0561854682 + - - -1.7882026854 + - 1.5346993378 + - 0.0449020413 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index 58721ff151..52f8b79fc2 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.144317263312114 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2652093736 + - -0.25990258 + - -1.2614e-06 + - - -4.56e-08 + - 0.5889218925 + - 1.7768e-06 + - - -1.2652095286 + - -0.2599025422 + - 2.2054e-06 + - - 1.3012448782 + - -0.905062343 + - -0.8804812609 + - - 1.3017518112 + - -0.9043183512 + - 0.8810018816 + - - 2.1648078083 + - 0.3567751882 + - -0.0005207417 + - - 1.28764e-05 + - 1.2452561852 + - 0.8741521712 + - - -1.25767e-05 + - 1.2452548352 + - -0.874149832 + - - -2.1648083322 + - 0.3567747579 + - 0.0003108347 + - - -1.3016404213 + - -0.9044541357 + - -0.880906314 + - - -1.30135484 + - -0.904926758 + - 0.8805769368 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index c783e8375a..35db9a7eb9 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.925933267098184 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2278543457 + - -0.1619407523 + - 1.058e-07 + - - -0.1350853073 + - 0.4559337079 + - 3.5498e-06 + - - -1.2727201371 + - -0.2219535597 + - -8.55e-08 + - - 1.1673312239 + - -1.2504053852 + - 0.0001124321 + - - 1.7986439299 + - 0.1511969531 + - 0.8768777776 + - - 1.7985494706 + - 0.1510174079 + - -0.8770042802 + - - -0.1719868635 + - 1.5419980256 + - -1.6858e-06 + - - -2.2310925365 + - 0.2803712323 + - -7.7335e-06 + - - -1.2817386326 + - -1.3064146094 + - 2.0694e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index e3e33ebdca..49d86bd3fb 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.67855656109267 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4297034002 + - -0.5019173161 + - 8.8876e-05 + - - 0.5444441521 + - 0.7315177611 + - -0.000142238 + - - -0.9264651535 + - 0.4221309229 + - 0.000159555 + - - -1.3889027516 + - -0.6878619269 + - -0.0001049424 + - - 1.235899333 + - -1.1170125024 + - 0.8778773913 + - - 1.2343637476 + - -1.1184113638 + - -0.8763680537 + - - 2.4824225145 + - -0.2211050314 + - -0.0010307326 + - - 0.7342044634 + - 1.3711453311 + - -0.8694541545 + - - 0.7345701253 + - 1.3717885821 + - 0.8686012043 + - - -1.5963325633 + - 1.3061021924 + - 0.0005767267 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index ea395b3739..308cb35aef 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.61713988813867 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2186561476 + - -0.2407013277 + - -0.0219834402 + - - -0.0808877942 + - 0.5556121723 + - 0.0289893259 + - - -1.2948405409 + - -0.2960900622 + - -0.0177463317 + - - 1.2736423548 + - -0.9437474168 + - 0.8110886219 + - - 2.0887834528 + - 0.4137587118 + - 0.0335827057 + - - 1.2860678749 + - -0.8152402605 + - -0.9469523674 + - - -0.0926997223 + - 1.1684122873 + - 0.9428211843 + - - -0.1066526894 + - 1.2832022295 + - -0.790469834 + - - -2.2730328932 + - 0.1381198242 + - -0.165895121 + - - -1.2336752529 + - -1.3574300702 + - 0.1802674863 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index dabd3321bc..58ba899d29 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.32272540304741 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.5002201455 + - 0.1003313123 + - 0.1475479502 + - - -0.1504987253 + - -0.0438156871 + - -0.4892430884 + - - 1.0350521114 + - 0.6151621044 + - 0.056391241 + - - 0.8219103564 + - -0.7822238632 + - 0.2477708775 + - - -1.3950489519 + - 0.3308578026 + - 1.2076805482 + - - -2.0712047229 + - -0.8238459099 + - 0.0501010388 + - - -2.0653948708 + - 0.901123697 + - -0.3322367544 + - - -0.147768052 + - -0.2717738831 + - -1.5523830144 + - - 0.934131946 + - 1.2211765332 + - 0.9512976606 + - - 1.8640023568 + - 0.8701862886 + - -0.5948031156 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 7059981b24..9135cda998 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.79691623491209 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2390901184 + - -1.99869e-05 + - -2.32176e-05 + - - -0.2199611915 + - 0.000155129 + - -8.71927e-05 + - - -1.4176940777 + - -3.14496e-05 + - 1.84037e-05 + - - 1.6236207373 + - -0.0998973759 + - 1.014683267 + - - 1.6243685479 + - 0.9285702197 + - -0.4207388348 + - - 1.6238864414 + - -0.8291434755 + - -0.593443538 + - - -2.4804848217 + - -0.0001515233 + - 5.11454e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index 10afa1c71a..ab02e8a3df 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.01089078618688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2649463489 + - -0.0271756583 + - -0.0381844928 + - - -5.685e-07 + - 5.843e-07 + - -0.0382338274 + - - -1.2649461524 + - 0.0271771558 + - -0.0381834896 + - - 2.3273888733 + - -0.0491504798 + - -0.0380528324 + - - -2.3273885014 + - 0.0491483979 + - -0.0380533634 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index e2656378df..97c7f7fc97 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.35635788858987 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1361537965 + - 0.7174562553 + - 0.0 + - - 0.0003060699 + - 1.4105496613 + - 0.0 + - - -1.1358847961 + - 0.7179315491 + - 0.0 + - - -1.1909674507 + - -0.6682425851 + - 0.0 + - - -0.0002404796 + - -1.3763166302 + - 0.0 + - - 1.1906662858 + - -0.6687196832 + - 0.0 + - - 2.0502000583 + - 1.3012369383 + - 0.0 + - - -2.0497836001 + - 1.30189739 + - 0.0 + - - -2.1465315387 + - -1.1749646788 + - 0.0 + - - -0.0004389978 + - -2.4589781091 + - 0.0 + - - 2.1460474534 + - -1.1756926039 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 3fb7711eaf..549543ae29 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.36238948381949576 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0017147906 + - -1.1642739654 + - -0.3573476634 + - - -1.1531076213 + - -0.4458551112 + - 0.1742967955 + - - -0.7754162686 + - 1.0213633001 + - -0.0582519668 + - - 0.7720828253 + - 1.0239744483 + - -0.0574364526 + - - 1.154661509 + - -0.4423347979 + - 0.1736747629 + - - 0.0033039901 + - -2.1401529827 + - -0.0898239616 + - - -2.067510411 + - -0.738727059 + - -0.3416246049 + - - -1.2947832732 + - -0.6278356743 + - 1.2510706929 + - - -1.1564354375 + - 1.3604821048 + - -1.0207302905 + - - -1.1951650046 + - 1.6704995618 + - 0.7093058137 + - - 1.1887260502 + - 1.6733843031 + - 0.7115847558 + - - 1.1530556331 + - 1.3659017679 + - -1.0189297537 + - - 1.2979492503 + - -0.6246258505 + - 1.2501685631 + - - 2.0695330013 + - -0.731895449 + - -0.3432864046 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index 6df7a108c8..1db3a021c6 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.719829676971074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2510995882 + - -0.5849420423 + - 0.615293634 + - - -1.6008678129 + - 0.1771442301 + - -0.5275712629 + - - -0.0920977582 + - 1.0433728393 + - -0.0356958733 + - - 1.0556123182 + - -0.3071103925 + - -0.0784258856 + - - 2.454062102 + - 0.0728393418 + - 0.3374842836 + - - 0.7456175798 + - -1.4231305779 + - -0.4079261137 + - - -3.162747415 + - -1.0750239934 + - 0.2689085046 + - - -2.5120586181 + - 0.0849965092 + - 1.4346090064 + - - -1.5767951107 + - -1.3516824434 + - 0.9934378131 + - - -1.3302271869 + - -0.4904377993 + - -1.3440856246 + - - -2.2604150709 + - 0.950245489 + - -0.9215276864 + - - 2.5582250871 + - 1.141501324 + - 0.5150011238 + - - 3.1461382169 + - -0.2442511775 + - -0.4417784371 + - - 2.7002614756 + - -0.4718555368 + - 1.249293568 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index 156690c939..f20a5cc0a0 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.189076533406556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.579149335 + - -1.2783758372 + - 0.7377414967 + - - 1.3085515858 + - -0.16522502 + - -0.2628029682 + - - 2.5157735138 + - 0.7425783426 + - -0.4573805974 + - - -0.0929849251 + - 0.8681622476 + - 0.2678053042 + - - -1.4507136872 + - -0.1816243206 + - -0.1738231942 + - - -1.3126330663 + - -1.2461173543 + - -0.7204828839 + - - -2.7964757772 + - 0.379158445 + - 0.2110495709 + - - 0.7035686339 + - -1.9127946625 + - 0.8624261808 + - - 2.403956064 + - -1.901311734 + - 0.3841611079 + - - 1.8560743153 + - -0.8630066227 + - 1.708476759 + - - 1.0019150261 + - -0.5966596636 + - -1.2158062323 + - - 2.7981820257 + - 1.2263339893 + - 0.4799468951 + - - 3.3670485728 + - 0.1496917261 + - -0.7955611435 + - - 2.3203268667 + - 1.5178190325 + - -1.1978150301 + - - -3.1808669449 + - -0.2054596586 + - 1.0478727636 + - - -2.7396279871 + - 1.4254832791 + - 0.5049532423 + - - -3.4794630618 + - 0.2591775282 + - -0.6283821864 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index a1cf4a4f65..e76a9027b5 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -193.80583227397122 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.6561611684 + - -0.2229828144 + - 0.4823052784 + - - -1.5085646756 + - -0.0786087477 + - -0.2067522645 + - - -1.205050862 + - -0.7952962463 + - -1.1228001749 + - - -0.6976895414 + - 1.0879481223 + - 0.2923676042 + - - 0.6969210494 + - 1.0861188279 + - -0.3008064336 + - - 1.5087991071 + - -0.0757752145 + - 0.2076107814 + - - 1.2081433192 + - -0.7824598499 + - 1.1323276844 + - - 2.653895893 + - -0.2281242945 + - -0.4838478081 + - - -3.1199509702 + - -0.9814871889 + - 0.0974900642 + - - -1.2348725177 + - 1.9993694918 + - 0.0217621976 + - - -0.6686268359 + - 1.0439131441 + - 1.3806684628 + - - 1.2333925399 + - 2.0000054563 + - -0.0370712296 + - - 0.6680388007 + - 1.0337385993 + - -1.3887164762 + - - 3.1186058925 + - -0.9827317884 + - -0.0925309828 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index fca87a1495..b951b87879 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.4406511207303 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9549818547 + - -0.208167747 + - -0.0002175346 + - - 1.8702699887 + - 0.1644829008 + - -1.4135e-06 + - - 0.4757201468 + - 0.6037377731 + - 0.0001778478 + - - -0.4757163677 + - -0.6037254251 + - 0.0001778553 + - - -1.8702688121 + - -0.1644793022 + - -1.418e-06 + - - -2.9549878339 + - 0.2081504869 + - -0.000217533 + - - 0.3007934405 + - 1.2244582655 + - -0.8784424184 + - - 0.3009524883 + - 1.224348565 + - 0.878906538 + - - -0.3009464331 + - -1.224336006 + - 0.8789062879 + - - -0.3007873746 + - -1.2244456832 + - -0.8784421647 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 18ec86506c..39e2ed411f 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.60039291700086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0789580623 + - - 0.0 + - 0.0 + - -1.2633289964 + isotopes: + - 32 + - 1 + symbols: + - S + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index c16594889d..b453961ec5 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 F u0 p3 c0 {1,S} 7 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -297.48765622791586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.5468355275 + - -1.2310281003 + - 0.8039157298 + - - -1.4414386787 + - 0.6183114332 + - -0.0335268635 + - - 0.2906166528 + - 0.7504321669 + - 1.3463879375 + - - 1.4414386787 + - -0.6183114332 + - 0.0335268635 + - - -0.2906166528 + - -0.7504321669 + - -1.3463879375 + - - 0.5468355275 + - 1.2310281003 + - -0.8039157298 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index ae17d94756..cd9cced2df 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -69.90275042849869 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2315520489 + - 0.0 + - 0.3618033241 + - - -0.0 + - -0.0 + - -0.3618033241 + - - -1.2315520489 + - 0.0 + - 0.3618033241 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 945c0b7c15..a7e1b41013 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.1813949915027635 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4931962329 + - - 0.0 + - 0.0 + - -0.9863924658 + isotopes: + - 32 + - 16 + symbols: + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index 7dd5818885..9048676ac5 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,D} 4 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -94.03418321784213 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 5.62218e-05 + - - 0.0 + - 0.0 + - -1.4189793634 + - - -1.2288953849 + - 0.0 + - 0.7094334599 + - - 1.2288953849 + - 0.0 + - 0.7094334599 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index 020ab613c6..ad361175cc 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -174.24749586787294 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0391834876 + - -0.6594088838 + - 0.8390121014 + - - -1.3566e-06 + - 7.1397e-06 + - -0.1545256749 + - - -0.6349436885 + - 1.0777908912 + - -0.8209723401 + - - 1.0391924876 + - 0.659335317 + - 0.8390598479 + - - 0.6349355502 + - -1.0777197161 + - -0.8210687021 + - - -1.6980590674 + - 0.0042020996 + - 1.0920938034 + - - 1.6980738799 + - -0.0042972 + - 1.0920697391 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 4f3d42149d..b83e086a9f 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 O u0 p2 c0 {3,D} 5 O u0 p2 c0 {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.21660789710232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.721e-07 + - -1.174990908 + - -1.2449446836 + - - -5.95e-07 + - -0.5010881548 + - -2.339e-07 + - - -1.5441352603 + - 0.7887459523 + - 4.232e-07 + - - 1.5441375384 + - 0.7887432996 + - 1.6019e-06 + - - -3.3789e-06 + - -1.1749974426 + - 1.2449408482 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index 5e32e0b78f..cf1d7f5cc0 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 Cl u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.524688225899368 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.20955e-05 + - 0.0004819846 + - 0.0002048507 + - - 0.6123786853 + - -1.1980366087 + - 1.1437719354 + - - -1.3644586633 + - 0.8592110551 + - 0.7208199874 + - - 1.281952125 + - 1.1510343381 + - -0.3890519514 + - - -0.5298502309 + - -0.8123788967 + - -1.4756122716 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index 63430f9267..d69732db19 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 C u0 p0 c0 {1,S} {2,S} {6,D} 6 C u0 p0 c0 {3,S} {4,S} {5,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -162.10642123579225 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.658438466 + - 3.5171e-06 + - 4.471e-07 + - - -0.6584165481 + - 1.39643e-05 + - 4.538e-07 + - - -1.3838012542 + - -1.0987585292 + - 4.791e-07 + - - -1.3837845952 + - 1.0987973827 + - 3.358e-07 + - - 1.383805727 + - -1.098780469 + - 3.358e-07 + - - 1.3838238978 + - 1.0987754423 + - 4.786e-07 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 5b902001f3..f45f1ba1ab 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -225.5312362622876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.68632e-05 + - -4.4503e-06 + - 3.48319e-05 + - - -0.1635155956 + - 0.2742434228 + - -1.2833374863 + - - -0.9279177136 + - 0.6244066424 + - 0.7058561539 + - - -0.1058550764 + - -1.30468219 + - 0.18896323 + - - 1.1972704768 + - 0.4060350916 + - 0.3884948811 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 5fccebced3..6d3dd2975e 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.96758678650739 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2581394684 + - -0.1281796339 + - 0.216397567 + - - -0.87406592 + - -0.2269209229 + - -0.4006373192 + - - -0.0334147617 + - -1.3770226618 + - 0.1429619849 + - - 1.4184217874 + - -1.0568925698 + - -0.1833896572 + - - 1.6535451423 + - 0.3721223938 + - 0.2966131041 + - - 0.1167399654 + - 1.2828852017 + - -0.0747923284 + - - -2.8337201321 + - -1.0310678115 + - -0.0009474331 + - - -2.184454131 + - -0.012293349 + - 1.2987770519 + - - -2.811693032 + - 0.7240194505 + - -0.1784590923 + - - -0.9661340421 + - -0.330542284 + - -1.4842199769 + - - -0.1656108366 + - -1.4338551414 + - 1.228290953 + - - -0.3574810562 + - -2.3291687681 + - -0.2830276413 + - - 2.1150568151 + - -1.7520014489 + - 0.288135025 + - - 1.5719857446 + - -1.1108688782 + - -1.2641456847 + - - 2.4885597825 + - 0.8517845051 + - -0.210108502 + - - 1.8375707641 + - 0.3991908667 + - 1.3707084771 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index ac848e8955..60e2747f15 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.620822714961584 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1739816821 + - -0.76203059 + - 0.2020835868 + - - 1.2470525504 + - 0.6952483823 + - -0.2258737752 + - - -0.0033637746 + - 1.4387492069 + - 0.2369398919 + - - -1.2503522718 + - 0.6894796053 + - -0.2258566812 + - - -1.1703666203 + - -0.7674083753 + - 0.2020653707 + - - 0.0032840444 + - -1.3932508464 + - -0.2872944839 + - - 2.0149908021 + - -1.3356575482 + - -0.1860517256 + - - 1.1925729407 + - -0.8288667618 + - 1.3008092204 + - - 2.1507607015 + - 1.152355247 + - 0.1842014501 + - - 1.3221106392 + - 0.7378670081 + - -1.3162972149 + - - -0.0057155439 + - 2.4651011807 + - -0.1346440407 + - - -0.0034720588 + - 1.4960474983 + - 1.3313082479 + - - -2.1561561618 + - 1.1422986438 + - 0.1843630298 + - - -1.3257579812 + - 0.7318639995 + - -1.3162673367 + - - -2.0086980322 + - -1.3449809106 + - -0.1860091548 + - - -1.1886170553 + - -0.8342509614 + - 1.3007930377 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index f06610a5be..8251dc5e74 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.91301212926059 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.708169718 + - 1.99527e-05 + - -0.1669614924 + - - 0.979144753 + - 1.272447984 + - 0.2581201831 + - - -0.4217249643 + - 1.3612122349 + - -0.332387188 + - - -1.4874386724 + - -2.46824e-05 + - 0.2001606956 + - - -0.4216734646 + - -1.3612150281 + - -0.3323927247 + - - 0.9791860944 + - -1.2724206705 + - 0.2581260675 + - - 2.7175995658 + - 3.46783e-05 + - 0.249781499 + - - 1.8213053743 + - 1.8145e-05 + - -1.2574959131 + - - 0.9077659108 + - 1.3083596713 + - 1.3488382968 + - - 1.5548021125 + - 2.146979929 + - -0.0581298677 + - - -0.3763065437 + - 1.3706633397 + - -1.425034828 + - - -0.9256323197 + - 2.2747956163 + - -0.0165990996 + - - -0.925560741 + - -2.2748168742 + - -0.0166381098 + - - -0.3762409086 + - -1.3706320162 + - -1.4250395865 + - - 0.9078067005 + - -1.3083368977 + - 1.3488443392 + - - 1.5548667878 + - -2.1469375114 + - -0.0581269324 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index b4498ec425..80af8d1777 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.710813000302236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4655551228 + - 0.1935529835 + - 0.0418055762 + - - -1.009863768 + - 0.0052065825 + - -0.3581350903 + - - -0.1236895345 + - 1.1632013151 + - 0.095061293 + - - 1.595791327 + - 0.5637996754 + - 0.0236228634 + - - 1.1107966897 + - -1.1927438224 + - -0.1114843901 + - - -0.3702795544 + - -1.2455204826 + - 0.2381044348 + - - -2.5601948176 + - 0.2495994058 + - 1.1291241395 + - - -2.8778111413 + - 1.1121406166 + - -0.3786244714 + - - -3.0797344058 + - -0.6382980975 + - -0.3064241711 + - - -0.9400482464 + - -0.066974666 + - -1.4493925769 + - - -0.2287004792 + - 2.0377978578 + - -0.5453456344 + - - -0.3703520506 + - 1.4519204817 + - 1.1187041084 + - - 1.285989277 + - -1.5374037194 + - -1.1306865264 + - - 1.7236488834 + - -1.7864407915 + - 0.5638776572 + - - -0.4977233914 + - -1.2257809707 + - 1.3250786051 + - - -0.8361871198 + - -2.1595343804 + - -0.136387885 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index a317848818..fe282b1cb8 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.26742279678904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.001971905 + - -1.2450085745 + - 0.0045015345 + - - -1.1626196346 + - -0.4226244386 + - 0.1314091399 + - - -0.724638004 + - 0.9909379936 + - -0.2310190873 + - - 0.7299290773 + - 0.9864210018 + - 0.2336208938 + - - 1.1595497427 + - -0.426949582 + - -0.1370897228 + - - -1.5252605368 + - -0.4698138175 + - 1.1641437131 + - - -1.9412381121 + - -0.8143615087 + - -0.5242579521 + - - -1.334172415 + - 1.7548444395 + - 0.2496026131 + - - -0.7755467377 + - 1.1398053224 + - -1.3117039383 + - - 1.3427340025 + - 1.7501666349 + - -0.2431239827 + - - 0.7822520656 + - 1.128211157 + - 1.3152027983 + - - 1.9448346495 + - -0.8236095359 + - 0.5073595088 + - - 1.5088452358 + - -0.471883944 + - -1.1747623779 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 1506c974ff..5d1412cec5 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.8362923640881395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2728790457 + - -0.7090341317 + - 0.2797647884 + - - 1.2729141922 + - 0.70901026 + - -0.2797058211 + - - -0.0550107695 + - 1.3298057467 + - 0.1394097056 + - - -1.2992400011 + - -7.334e-07 + - 2.84214e-05 + - - -0.0550124251 + - -1.3297861514 + - -0.1395110309 + - - 1.3335021917 + - -0.6716842043 + - 1.370510087 + - - 2.116662034 + - -1.2981951776 + - -0.0831527839 + - - 2.1166637362 + - 1.2981661565 + - 0.0832970566 + - - 1.3336639276 + - 0.671644299 + - -1.370442883 + - - -0.0152209253 + - 1.6804815769 + - 1.1706841397 + - - -0.3484250776 + - 2.1610880348 + - -0.4987403721 + - - -0.3484709586 + - -2.1611707611 + - 0.4984860958 + - - -0.0151551706 + - -1.6802925317 + - -1.1708419346 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index 216a467451..e651d503bf 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.687887343201753 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4064944281 + - -0.2246210124 + - 0.3598536304 + - - 1.1508486781 + - 0.4421656131 + - 0.0688112566 + - - 1.3026822312 + - 1.6710347635 + - -0.6989294852 + - - 2.25246e-05 + - -0.293050279 + - 2.4658e-06 + - - -5.21782e-05 + - -1.9602537158 + - 7.65731e-05 + - - -1.1507800555 + - 0.4422190046 + - -0.068900253 + - - -2.4064113932 + - -0.2245350245 + - -0.3601233365 + - - -1.3027288521 + - 1.6709025214 + - 0.6991219019 + - - 3.130801077 + - 0.5336502681 + - 0.6592182652 + - - 2.7880997087 + - -0.7652887785 + - -0.5114132113 + - - 2.2726458094 + - -0.9381365752 + - 1.1674397426 + - - 2.0794668809 + - 1.5286539335 + - -1.4551856004 + - - 1.594381723 + - 2.509613028 + - -0.0622352261 + - - 0.376662629 + - 1.9191032868 + - -1.2085254554 + - - -2.7881206652 + - -0.7652784476 + - 0.5110511126 + - - -3.1306781265 + - 0.5337838674 + - -0.659465404 + - - -2.2724945039 + - -0.937954829 + - -1.1677821384 + - - -0.3767193257 + - 1.9190349236 + - 1.208705457 + - - -2.0794261525 + - 1.5282434424 + - 1.4554202037 + - - -1.5946181933 + - 2.509557196 + - 0.0626190014 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index cf0e19ed0c..c809023e7b 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.649541212598804 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0841613557 + - -0.0643154728 + - 0.0 + - - -0.3374280147 + - 0.1290918712 + - -1.1419406816 + - - -1.3274576845 + - -0.154011201 + - 0.0 + - - -0.3374280147 + - 0.1290918712 + - 1.1419406816 + - - -0.3976343409 + - 1.1477232741 + - -1.5224945446 + - - -0.3449902792 + - -0.571016134 + - -1.9732410045 + - - -1.6157233361 + - -1.2045354319 + - 0.0 + - - -2.2317263461 + - 0.4551337021 + - 0.0 + - - -0.3976343409 + - 1.1477232741 + - 1.5224945446 + - - -0.3449902792 + - -0.571016134 + - 1.9732410045 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 507e394ed4..7db4e943fc 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.41217329766247 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7991664389 + - -0.7399582804 + - -4.47768e-05 + - - 0.7993795811 + - 0.7397761087 + - -2.23334e-05 + - - -0.8510860791 + - 0.000148493 + - 0.0001279156 + - - 1.0786839045 + - -1.2482767585 + - 0.9127042548 + - - 1.0785035698 + - -1.2482487373 + - -0.9128648079 + - - 1.078864047 + - 1.2480134108 + - -0.9128267544 + - - 1.0790440975 + - 1.2479859849 + - 0.9127420896 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index 04318328a3..6598c2503d 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.170750518884891 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2333059776 + - -1.1006991969 + - 0.0003397298 + - - 0.2752236762 + - 0.0592098182 + - 0.0072352037 + - - -1.3576078507 + - -0.118412449 + - -0.0001565369 + - - 0.86793397 + - 1.2639490444 + - 0.0001130605 + - - 2.0012671943 + - -0.9732692239 + - 0.7664507234 + - - 1.7312998264 + - -1.1528370933 + - -0.9705612675 + - - 0.6993303411 + - -2.0287003918 + - 0.1710341079 + - - 0.2947591952 + - 2.0899860059 + - -0.0179323679 + - - 1.8683533412 + - 1.3607128476 + - 0.0072723703 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index 1cd46f8015..a69d1a0ee0 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.957249288770075 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1830525139 + - 4.168e-07 + - 0.0 + - - -0.0037739364 + - 1.229481868 + - 0.0 + - - -1.2621810479 + - 0.7112280912 + - 0.0 + - - -1.2621801025 + - -0.7112289158 + - 0.0 + - - -0.0037721477 + - -1.2294812462 + - 0.0 + - - 0.2869417124 + - 2.2673991308 + - 0.0 + - - -2.1556431756 + - 1.3181165023 + - 0.0 + - - -2.1556389586 + - -1.31812245 + - 0.0 + - - 0.2869436075 + - -2.267398635 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index b07d4c5362..6e4bab06bd 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.104669881154872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0427781671 + - -1.1422868548 + - 0.0474354297 + - - -0.3126059819 + - 1.3467e-06 + - 1.3681e-06 + - - -1.04279346 + - 1.1422773419 + - -0.0474289922 + - - 1.3464063547 + - 4.9971e-06 + - -5.911e-07 + - - -2.0057635814 + - -1.1435574018 + - -0.2447804221 + - - -0.5281367292 + - -1.9996815702 + - -0.04969848 + - - -2.0057895075 + - 1.1435291644 + - 0.2447517956 + - - -0.5281745769 + - 1.9996883651 + - 0.0496832927 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index 6779e87457..631f70ebc8 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.61759622060692 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8929753278 + - 0.0043711991 + - 0.000117087 + - - 1.1880531329 + - 1.2011464039 + - 2.60868e-05 + - - -0.1973537431 + - 1.1927861659 + - -0.0001219856 + - - -0.9067441446 + - -0.0065059164 + - -0.0001500222 + - - -0.1898341591 + - -1.1973321283 + - -0.0001199808 + - - 1.1990339743 + - -1.1950791605 + - 2.68523e-05 + - - -2.4117989328 + - -0.00248645 + - 0.000127996 + - - 2.975400758 + - 0.0090430621 + - 0.0001931476 + - - 1.7210413239 + - 2.1435778507 + - 2.12987e-05 + - - -0.7410227631 + - 2.1309915948 + - -0.0002545324 + - - -0.7257114347 + - -2.1394862421 + - -0.0002563782 + - - 1.7383037659 + - -2.133907006 + - 2.17241e-05 + - - -2.8027845764 + - 0.5167491415 + - -0.8765166548 + - - -2.8088230324 + - -1.0168850882 + - -0.004452279 + - - -2.8023927734 + - 0.508516005 + - 0.8818074729 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 4cad05d5aa..f54242f0c8 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 Cl u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.394458088699388 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -8.31585e-05 + - 0.0005735917 + - -0.2402961124 + - - 0.0843640595 + - -1.6777360051 + - 0.0282484232 + - - -1.496430756 + - 0.7657821377 + - 0.0282827505 + - - 1.4120960465 + - 0.9117514233 + - 0.028279219 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index fd2a4fbbf6..32d40a7ffb 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 F u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -114.90976771228493 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.06167e-05 + - -2.29132e-05 + - 0.3265604155 + - - 1.0963776249 + - -0.6120610642 + - -0.0725755693 + - - -0.0181261284 + - 1.2555164727 + - -0.0725656617 + - - -1.0782785743 + - -0.643440133 + - -0.0725657127 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index 8dca91fe3d..ee4b320676 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.817037871696482 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7337516145 + - 1.1664571773 + - -0.0621358794 + - - -0.000142307 + - 4.4553e-06 + - 0.3856756591 + - - -1.3773638425 + - 0.0520519125 + - -0.062216266 + - - 0.6436074659 + - -1.2185596492 + - -0.0621731643 + - - 0.2587719158 + - 2.0718283402 + - 0.3168682489 + - - 1.7545742162 + - 1.1315078556 + - 0.3194264595 + - - 0.7800140162 + - 1.2370070665 + - -1.1631953643 + - - -1.9239159968 + - -0.8113847168 + - 0.3184048654 + - - -1.4617232569 + - 0.0550476913 + - -1.1632280119 + - - -1.8570357641 + - 0.9543971691 + - 0.3180761389 + - - 0.6829333815 + - -1.292869122 + - -1.1632395676 + - - 0.1027097401 + - -2.0856203674 + - 0.318302796 + - - 1.6646964691 + - -1.2596417467 + - 0.3180066791 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index a318b3f4b1..702d2c1cc5 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.160347576589302 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9483391007 + - -0.8161192598 + - -0.3790592025 + - - -0.7309152509 + - 0.0187314889 + - -0.6750938386 + - - 0.5859963228 + - -0.2115464389 + - -0.0337154934 + - - -0.2515373971 + - 1.3286817795 + - 0.4998338063 + - - 0.7362153077 + - -1.2957438513 + - 1.0064833973 + - - 1.8138471574 + - -0.0129927779 + - -0.8917929498 + - - -2.8515214589 + - -0.2818783513 + - -0.6734613999 + - - -2.0296827224 + - -1.0483963168 + - 0.6805758034 + - - -1.9119140674 + - -1.7525205235 + - -0.9421479428 + - - -0.6689126851 + - 0.3558769251 + - -1.7057420099 + - - 1.6140508939 + - -1.1016011132 + - 1.6238067468 + - - 0.8775219305 + - -2.2640616078 + - 0.5173022439 + - - -0.1278074006 + - -1.356001187 + - 1.6629548326 + - - 1.6547225044 + - 0.7787654206 + - -1.6224798264 + - - 2.673936289 + - 0.2563924737 + - -0.2774480879 + - - 2.0533784513 + - -0.9394591581 + - -1.4216327391 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 9a91b878d4..e051427953 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.240145604851428 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1284744044 + - -0.2390582137 + - 0.1170085728 + - - 1.796e-06 + - 0.5963076375 + - 4.8864e-06 + - - -1.1284783819 + - -0.2390520861 + - -0.1170122461 + - - 1.309704478 + - -0.4727712567 + - -0.8065646027 + - - -1.3096870263 + - -0.472807445 + - 0.8065548973 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index 3553ec6cfa..5cf4acfa18 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u1 p2 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.273445114412171 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1399295743 + - -0.1114322948 + - 1.6537e-06 + - - -0.1577217401 + - 0.5403471914 + - -1.4393e-06 + - - -1.0900485982 + - -0.2981836798 + - 9.869e-07 + - - 0.8627261122 + - -1.0458497352 + - -9.6097e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index 9fae8e886c..96689f2783 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 O u0 p2 c0 {4,D} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.63534002445669 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1763043007 + - -0.170165251 + - 0.0 + - - -0.0953610342 + - 0.3529184841 + - 0.0 + - - -1.2193510447 + - -0.2281279107 + - 0.0 + - - 2.0319804083 + - 0.496320833 + - 0.0 + - - 1.3447741912 + - -1.2434412738 + - 0.0 + - - -0.1076058405 + - 1.4756243274 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index 425233d303..5db6870e81 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.20215644812099 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1642700672 + - -0.1708969811 + - 0.0 + - - -0.1348457551 + - 0.4072983044 + - 0.0 + - - -1.1613977297 + - -0.2659511201 + - 0.0 + - - 2.049845513 + - 0.4485477608 + - 0.0 + - - 1.2601717781 + - -1.2477531219 + - 0.0 + - - -0.1953813259 + - 1.5084063814 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index e176251aaf..d4a9f76039 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.46900602239752 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5738258476 + - -0.0249149616 + - 0.0 + - - -0.7568234591 + - 0.1936729341 + - 0.0 + - - 1.2964159268 + - 0.8014425667 + - 0.0 + - - 1.0660420618 + - -1.0158723603 + - 0.0 + - - -1.2644723198 + - -0.7981180409 + - 3.0e-10 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index ea9fa89c74..3dd73ec27e 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.5011023844495295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6439583688 + - -0.2753509623 + - 0.0001073325 + - - 0.5808290624 + - 0.5032574209 + - 8.13306e-05 + - - -1.0384770821 + - -0.1129713541 + - -0.0002356182 + - - 1.5624026012 + - -1.3532475786 + - -7.51781e-05 + - - 2.6295582969 + - 0.1695244937 + - 0.000317871 + - - 0.6217655595 + - 1.5829640258 + - 0.0002582839 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index c6043be935..3c3b899079 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.8738245915892061 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1316415852 + - 0.2240410229 + - 0.2099863385 + - - -0.9238533918 + - 0.2039462193 + - -0.3217461581 + - - -0.0393865818 + - -0.8080516464 + - -0.0527280438 + - - 1.2848509264 + - -0.486418878 + - 0.0036833288 + - - 1.8023017109 + - 0.724512969 + - 0.1490860297 + - - -2.8315537469 + - 0.9917794452 + - -0.0828791169 + - - -2.4414172828 + - -0.5251717629 + - 0.9250474615 + - - -0.5651374676 + - 0.9376486848 + - -1.0360907301 + - - 1.890568837 + - -1.3792701249 + - -0.0707878951 + - - 2.8761808446 + - 0.8317535841 + - 0.1726707587 + - - 1.1965055087 + - 1.6111853457 + - 0.2678066384 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index 6a04e0b576..3004aa8ba2 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.73329078971398 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1737675462 + - -0.1999483017 + - 0.0 + - - 0.022297658 + - 0.4345927723 + - 0.0 + - - -1.1522007194 + - -0.2230002431 + - 0.0 + - - 1.2208179028 + - -1.2797359262 + - 0.0 + - - 2.0893812915 + - 0.3713646243 + - 0.0 + - - -0.1167839449 + - 1.5075066665 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index 27751ed110..d0c929cfd0 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.50476302502007 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5852880692 + - -0.029509516 + - 0.0 + - - -0.7031801911 + - 0.1425708637 + - 0.0 + - - 1.2801895459 + - 0.804704432 + - 0.0 + - - 1.0269452848 + - -1.0269888058 + - 0.0 + - - -1.5997820992 + - -0.4560837126 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 324e5f4269..557388b8a0 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 98.64736968860524 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.813925504 + - -2.2279e-06 + - -0.0 + - - -0.4747776329 + - -4.652e-07 + - 0.0 + - - -1.0174298056 + - 0.9413378279 + - -0.0 + - - -1.0174574215 + - -0.9413216692 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 1978f97e35..b6c67910db 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.082689567805964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1171786926 + - - -0.7626165626 + - -0.0 + - -0.4687147703 + - - 0.7626165626 + - 0.0 + - -0.4687147703 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index 292a8ca3a4..fc8c3ca3b8 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.30697911557519614 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.660559508 + - 0.0 + - 0.96282001 + - - -1.6336645967 + - 0.0 + - -0.4510717871 + - - 0.660559508 + - -4.94e-08 + - 0.96282001 + - - 1.6336645967 + - 1.21e-08 + - -0.4510717871 + - - -1.2111768594 + - 0.0 + - 1.8912996787 + - - 1.2111768594 + - -9.16e-08 + - 1.8912996787 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 227112a106..42b5d8cdda 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.6143067232933068 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6610025451 + - -1.29702294 + - -0.0602744797 + - - -0.6610913269 + - -1.2969878054 + - 0.0603122351 + - - -1.4888193625 + - -0.0422874313 + - 0.1118851017 + - - -0.6886848519 + - 1.181082531 + - -0.3274762122 + - - 0.6887868591 + - 1.1809871195 + - 0.3275642773 + - - 1.4888057422 + - -0.042370871 + - -0.1120149827 + - - 1.1887039493 + - -2.2433692966 + - -0.1189430576 + - - -1.1888773716 + - -2.2432800511 + - 0.1191554708 + - - -2.3735430034 + - -0.1638732658 + - -0.5185014135 + - - -1.8668246444 + - 0.1020787655 + - 1.1307184876 + - - -1.2337811544 + - 2.0957929593 + - -0.0868881601 + - - -0.5655237317 + - 1.1594915255 + - -1.415278062 + - - 0.5656218242 + - 1.1591233945 + - 1.4153596079 + - - 1.2339822659 + - 2.0956931575 + - 0.0871710751 + - - 1.8665801362 + - 0.1019764007 + - -1.1309354515 + - - 2.3736640992 + - -0.1640372057 + - 0.5181658665 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index 76f2af0b19..a984e7dacb 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -86.53952517294539 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0737400349 + - -0.0282088601 + - 0.0701773202 + - - -0.8827500878 + - -0.0024811627 + - -0.003537396 + - - -0.1273094878 + - -1.1287874842 + - 0.0491745243 + - - 1.2626765021 + - -0.8145543719 + - -0.132281384 + - - 1.3970545624 + - 0.6647879399 + - 0.2220498926 + - - 0.025893332 + - 1.2009265921 + - -0.1688930706 + - - 1.8376227549 + - -1.4769481104 + - 0.5098460974 + - - 1.5268149148 + - -1.0107050339 + - -1.1740082385 + - - 2.2234890987 + - 1.1403186268 + - -0.3017529478 + - - 1.5584447525 + - 0.7801767116 + - 1.2943843215 + - - -0.0152774925 + - 1.5016752829 + - -1.2185934118 + - - -0.3399436989 + - 2.0293792931 + - 0.4312811708 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 132f29d527..ec1ed35dc5 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.900463126336874 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9412037411 + - 1.1022324231 + - -0.0960994155 + - - 9.31883e-05 + - 0.0002392689 + - 0.378627861 + - - 1.4253280681 + - 0.2638219236 + - -0.096101758 + - - -0.4840945502 + - -1.3660749035 + - -0.0959464916 + - - -1.9599707227 + - 0.9345659683 + - 0.2578738465 + - - -0.6170256716 + - 2.0823173277 + - 0.2587396074 + - - -0.9686024125 + - 1.1349622153 + - -1.1889670157 + - - 7.57909e-05 + - 0.0002487673 + - 1.474250398 + - - 2.1114594854 + - -0.5075024559 + - 0.2586106919 + - - 1.7901820279 + - 1.2298167229 + - 0.2579750842 + - - 1.4672162536 + - 0.2710481157 + - -1.1889929895 + - - -1.4952779638 + - -1.5748166398 + - 0.2580762013 + - - 0.1694567885 + - -2.1653760558 + - 0.2584009815 + - - -0.4982513662 + - -1.4065762382 + - -1.1888479809 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index 1834f8ab4c..99246cdc8a 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.266318853533107 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2616289415 + - 0.6765797389 + - 0.1023048536 + - - -1.04624e-05 + - -0.0585176282 + - -0.3512115872 + - - 1.2616929486 + - 0.6764581044 + - 0.1022190535 + - - -6.89347e-05 + - -1.4750964303 + - 0.0995916156 + - - -1.2834113204 + - 1.6939037875 + - -0.2919990565 + - - -2.1614593844 + - 0.161759033 + - -0.2380251101 + - - -1.2980440545 + - 0.7342235546 + - 1.1924226586 + - - -6.60311e-05 + - -0.0530583385 + - -1.4543365703 + - - 1.2836176192 + - 1.693743384 + - -0.2921719567 + - - 1.2981350437 + - 0.7341948224 + - 1.1923318875 + - - 2.1614470522 + - 0.1614844266 + - -0.2380813439 + - - -0.9272517078 + - -2.0215100814 + - 0.2056950833 + - - 0.9271251233 + - -2.0212832973 + - 0.2067407949 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index 4e122b6cd2..ea97804036 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.15377112035202 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0770845684 + - 0.0379621396 + - 0.1046197882 + - - 0.7481302506 + - 0.6798309283 + - -0.2756855379 + - - -0.4792685972 + - 0.0033301615 + - 0.3370051187 + - - -1.7407302099 + - 0.7937145783 + - 0.0041389686 + - - -0.6242556416 + - -1.4447612701 + - -0.1219005405 + - - 2.1854206224 + - -0.0195610579 + - 1.1904711889 + - - 2.9169040993 + - 0.6163201651 + - -0.2821452728 + - - 2.167527393 + - -0.9738215127 + - -0.292140774 + - - 0.75508519 + - 1.729706139 + - 0.0327355619 + - - 0.6371600581 + - 0.6827072723 + - -1.3662938202 + - - -0.3507650847 + - 0.0054472757 + - 1.42659433 + - - -1.6650272392 + - 1.8269152096 + - 0.3485240023 + - - -2.6229518558 + - 0.3469818291 + - 0.465987362 + - - -1.9050838425 + - 0.8132146081 + - -1.076975472 + - - -0.7075968416 + - -1.4918494417 + - -1.2118497626 + - - -1.5228586869 + - -1.8987151324 + - 0.2997095647 + - - 0.2264239659 + - -2.0578045795 + - 0.1763163097 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index 72b9844bf1..ae543e499b 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.688885149021665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2863435652 + - -0.1987139148 + - 0.0017157833 + - - 6.21e-08 + - 0.5404789787 + - -0.0309462311 + - - -1.286343511 + - -0.1987138533 + - 0.0017158396 + - - 1.3143840552 + - -0.9834823649 + - -0.7624705432 + - - 2.1423417246 + - 0.4568104887 + - -0.1539109413 + - - 1.4356889751 + - -0.7108442837 + - 0.9633796871 + - - -1.197e-07 + - 1.6167248582 + - 0.0710913908 + - - -1.4356847907 + - -0.7108517383 + - 0.9633763408 + - - -2.1423420447 + - 0.4568121324 + - -0.1539017473 + - - -1.3143884974 + - -0.9834763562 + - -0.7624765378 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index 4db1582122..10fffaeb97 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.2559540942785095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5164881178 + - -1.0255342859 + - 0.0046053434 + - - 1.2190699773 + - -0.262684821 + - -0.0071737836 + - - 0.0028678584 + - -0.9431758131 + - 0.0010600373 + - - -1.2129488004 + - -0.273232206 + - 0.0082717962 + - - -2.5144116087 + - -1.0290051403 + - -0.0058221405 + - - -1.2040259086 + - 1.1203009245 + - 0.0100755153 + - - -0.0058050011 + - 1.8127571418 + - -0.0001913904 + - - 1.2013800755 + - 1.1253983903 + - -0.0099103316 + - - 2.5105722841 + - -1.8241336389 + - -0.7382937184 + - - 2.6883813063 + - -1.4874628498 + - 0.9790622686 + - - 3.360602937 + - -0.3703749079 + - -0.2076374233 + - - 0.0068429641 + - -2.0290240565 + - 0.001822866 + - - -3.2176701562 + - -0.6150602999 + - 0.7176902162 + - - -2.3626018561 + - -2.0816623164 + - 0.2310918568 + - - -2.9864763277 + - -0.9726645183 + - -0.9889553938 + - - -2.1428828653 + - 1.662043951 + - 0.0186450717 + - - -0.008516841 + - 2.8957738964 + - -0.000399627 + - - 2.136060294 + - 1.6736195986 + - -0.0185163933 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index 18ac2ca24b..f7dda42ee7 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.048666955307805 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.945879263 + - -0.1194075613 + - -1.5567e-06 + - - 0.5613148248 + - 0.5151289885 + - 4.0046e-06 + - - -0.5613116578 + - -0.5151205554 + - 3.9178e-06 + - - -1.9458818856 + - 0.1194023408 + - -1.1966e-06 + - - 2.0865605905 + - -0.7495568927 + - -0.880754388 + - - 2.7343041877 + - 0.6340957458 + - -0.0002173112 + - - 2.0867307159 + - -0.7492337954 + - 0.8809547833 + - - 0.4522877045 + - 1.1639056937 + - 0.8748705083 + - - 0.4522764902 + - 1.16389981 + - -0.8748652357 + - - -0.4522716264 + - -1.1638850566 + - -0.8748700367 + - - -0.4522786377 + - -1.1639037177 + - 0.8748647957 + - - -2.0866798925 + - 0.7493598566 + - 0.880869681 + - - -2.7342936884 + - -0.6341148891 + - -4.33964e-05 + - - -2.0866391106 + - 0.7494139698 + - -0.8808404138 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index cb80addfe5..eab89815e9 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.665691846988878 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8753501211 + - -0.1337517772 + - 0.0126241147 + - - 0.503685417 + - 0.5246938108 + - -0.0429017894 + - - -0.6359520447 + - -0.4880379577 + - 0.0196763278 + - - -1.9852023964 + - 0.1274084702 + - -0.0051347681 + - - 1.9989750461 + - -0.7034378485 + - 0.9361150866 + - - 2.0112281706 + - -0.8250899767 + - -0.8217103721 + - - 2.6765213144 + - 0.6044465026 + - -0.0332928815 + - - 0.3969388347 + - 1.2303649686 + - 0.7862026317 + - - 0.4092971697 + - 1.1118300023 + - -0.9603531859 + - - -0.5358125765 + - -1.2058688351 + - -0.8041205449 + - - -0.5169583746 + - -1.095256574 + - 0.9315773486 + - - -2.8676203273 + - -0.4720803247 + - -0.1750848817 + - - -2.1198558393 + - 1.1732168093 + - 0.2350834893 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index ddddd9c2f1..579220bc7e 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -24,6 +24,135 @@ adjacency_list: | 22 H u0 p0 c0 {7,S} 23 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.5642928126081 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.809127766 + - -0.3543903693 + - -1.73458e-05 + - - 2.5448726791 + - 0.495200219 + - -0.0004597797 + - - 1.2721336199 + - -0.3420051788 + - 0.0003172313 + - - -1.008e-07 + - 0.4951470219 + - 0.0002560748 + - - -1.2721350632 + - -0.3420029882 + - 9.30191e-05 + - - -2.5448743635 + - 0.4952025638 + - 0.0002396344 + - - -3.8091269307 + - -0.3543917604 + - -0.0003571362 + - - 3.8463668985 + - -0.9979038525 + - 0.8815118104 + - - 3.8456145251 + - -0.9999086278 + - -0.8801119319 + - - 4.7087539445 + - 0.2621550295 + - -0.0011046231 + - - 2.5421709861 + - 1.153378448 + - 0.8739777173 + - - 2.5418950188 + - 1.152060876 + - -0.8758868423 + - - 1.2728665622 + - -1.0013671021 + - -0.8750394931 + - - 1.2733365249 + - -1.0005563545 + - 0.8762828225 + - - 6.87925e-05 + - 1.1538965598 + - -0.8754519374 + - - -6.49644e-05 + - 1.1538327948 + - 0.8760100669 + - - -1.2731170754 + - -1.0011546949 + - 0.8756073863 + - - -1.273084877 + - -1.0007647468 + - -0.8757149441 + - - -2.5421874427 + - 1.1523444634 + - 0.8754557726 + - - -2.5418788343 + - 1.1530993734 + - -0.8744093728 + - - -3.8458214254 + - -0.9985109456 + - -0.8814672108 + - - -3.8461468777 + - -0.9993065193 + - 0.8801570286 + - - -4.7087573963 + - 0.2621482503 + - -0.000246437 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index 2121c00f27..2bb1f5645d 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.71492555734306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.1955477999 + - -0.2083404981 + - -0.0001215986 + - - 1.8750168132 + - 0.5509055346 + - -5.37103e-05 + - - 0.6637683429 + - -0.3729388396 + - 0.000181178 + - - -0.6637739314 + - 0.3730078267 + - 0.0002246244 + - - -1.8749872816 + - -0.550883958 + - -2.99311e-05 + - - -3.1955690337 + - 0.2082708596 + - -0.0001410833 + - - 4.0499066203 + - 0.4695081734 + - -0.0007036947 + - - 3.2772529329 + - -0.8490850502 + - -0.880688869 + - - 3.2778293489 + - -0.8483026542 + - 0.8809594984 + - - 1.8263921218 + - 1.2065434371 + - -0.8750444335 + - - 1.8266088529 + - 1.2067778849 + - 0.8747731932 + - - 0.71074179 + - -1.0303161045 + - -0.8754464317 + - - 0.7109178612 + - -1.030181554 + - 0.8758992914 + - - -0.7107875656 + - 1.0304404994 + - -0.8753590055 + - - -0.7109102367 + - 1.0301879955 + - 0.8759899785 + - - -1.8265589175 + - -1.2067446069 + - 0.8748047586 + - - -1.8263018365 + - -1.2065315036 + - -0.8750104565 + - - -3.2773431637 + - 0.8489295151 + - -0.8807641873 + - - -3.2778953987 + - 0.8483013347 + - 0.8808861239 + - - -4.0498686646 + - -0.4696529174 + - -0.0006526409 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index a5e106f8d2..4ec4c347e4 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -27,6 +27,150 @@ adjacency_list: | 25 H u0 p0 c0 {8,S} 26 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.43298331267356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.458593447 + - -0.2568920731 + - -0.0002872257 + - - 3.1621170182 + - 0.5427116901 + - -0.0002163277 + - - 1.9230270194 + - -0.3434475528 + - 0.0002172689 + - - 0.6191612573 + - 0.4433728154 + - 0.0003346967 + - - -0.619150858 + - -0.4432544033 + - 0.0002886118 + - - -1.923045819 + - 0.343516493 + - 0.0002682798 + - - -3.1620747621 + - -0.5427297408 + - -0.0001640554 + - - -4.4586236991 + - 0.2567543967 + - -0.0003320426 + - - 5.3334864393 + - 0.3942469978 + - -0.0008785279 + - - 4.5203494504 + - -0.8998815198 + - -0.8808355767 + - - 4.5209534771 + - -0.8990961295 + - 0.8807906456 + - - 3.1335209207 + - 1.1994200492 + - -0.8752889069 + - - 3.133873542 + - 1.1998487529 + - 0.8745456707 + - - 1.9498566512 + - -1.0017562806 + - 0.8759755536 + - - 1.9494927513 + - -1.0020448877 + - -0.8753358095 + - - 0.5932538497 + - 1.1016499382 + - -0.8753312939 + - - 0.5933173756 + - 1.1015366448 + - 0.8760864862 + - - -0.593237144 + - -1.1014291241 + - -0.8754545143 + - - -0.5932846011 + - -1.1015245807 + - 0.8759601605 + - - -1.9495824685 + - 1.0021580325 + - -0.8752491605 + - - -1.9498798259 + - 1.0017737342 + - 0.876064833 + - - -3.1338057129 + - -1.1998162114 + - 0.8746350468 + - - -3.1333882013 + - -1.199486479 + - -0.8751978367 + - - -4.5204396388 + - 0.899632836 + - -0.8809570355 + - - -4.5210595859 + - 0.8990545861 + - 0.8806704098 + - - -5.3334489015 + - -0.3944761107 + - -0.0008553788 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index 83dd94810a..55803f5694 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.84499782023723 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5370428903 + - -0.325406859 + - -5.6777e-05 + - - 1.2728706781 + - 0.5243570071 + - 7.17869e-05 + - - -2.379e-07 + - -0.3123760747 + - 6.29674e-05 + - - -1.2728708994 + - 0.5243574524 + - -6.38232e-05 + - - -2.53704286 + - -0.3254068562 + - 1.0665e-06 + - - 3.4366908575 + - 0.291085732 + - -9.26699e-05 + - - 2.5737988958 + - -0.9698548715 + - -0.8809029232 + - - 2.5739334443 + - -0.9699524154 + - 0.8807123559 + - - 1.2702337511 + - 1.1819268473 + - -0.874822122 + - - 1.2703170907 + - 1.181794692 + - 0.8750644118 + - - -4.32143e-05 + - -0.9715288961 + - 0.8757172581 + - - 4.30457e-05 + - -0.9716179143 + - -0.8755244109 + - - -1.2703040566 + - 1.181970913 + - 0.874796905 + - - -1.2702457829 + - 1.181751387 + - -0.8750896738 + - - -2.5737330135 + - -0.9701570493 + - -0.8806268662 + - - -2.5739966794 + - -0.9696506562 + - 0.8809881478 + - - -3.4366917652 + - 0.2910842149 + - -0.0003117366 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index 540c3019ec..9748e32915 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -22,6 +22,125 @@ adjacency_list: | 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.6064143293391275 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.7091137553 + - 0.0007738227 + - -0.24002419 + - - -2.2212682886 + - -0.0022402004 + - -0.5633067178 + - - -1.3521965561 + - 0.0008982897 + - 0.6960529838 + - - 0.1191767774 + - 0.0003716889 + - 0.3773374113 + - - 0.8097084519 + - -1.1953455856 + - 0.203270167 + - - 2.1554122854 + - -1.1988705488 + - -0.1342479122 + - - 2.8329144843 + - -0.0002116532 + - -0.3054865838 + - - 2.1556470096 + - 1.1987305419 + - -0.1352097179 + - - 0.8100014259 + - 1.1957497115 + - 0.2025147778 + - - -4.3157795925 + - 0.0006604139 + - -1.1460851022 + - - -3.9839722675 + - -0.8787861354 + - 0.3460238295 + - - -3.9806120726 + - 0.8830624386 + - 0.3434527902 + - - -1.9664849306 + - 0.8699798624 + - -1.1718318573 + - - -1.9685578367 + - -0.878914131 + - -1.166098443 + - - -1.5982351647 + - 0.8800663853 + - 1.2982542974 + - - -1.5980150424 + - -0.8750320338 + - 1.3031860619 + - - 0.2857292425 + - -2.1350603275 + - 0.3397344579 + - - 2.6770205147 + - -2.13915946 + - -0.2610772796 + - - 3.8834107005 + - -0.0004275204 + - -0.5666445049 + - - 2.6774864666 + - 2.1387999759 + - -0.2628369116 + - - 0.2863189758 + - 2.1356741323 + - 0.3385213516 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 05def9a706..c07c963ff3 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.611817610998976 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2469921238 + - 1.387823997 + - -0.591766134 + - - 2.73617e-05 + - -7.78839e-05 + - 8.46728e-05 + - - -0.7396663587 + - -0.8650663025 + - -1.0207885584 + - - 1.3389918129 + - -0.6521328801 + - 0.3459339738 + - - -0.8463410271 + - 0.1293787171 + - 1.2666648467 + - - -0.6958539999 + - 1.8770009585 + - -0.8465209212 + - - 0.7771754752 + - 2.026347611 + - 0.1185321484 + - - 0.849337898 + - 1.3228975786 + - -1.5007378958 + - - -0.9300067372 + - -1.8638964574 + - -0.6215498819 + - - -1.7010509884 + - -0.4192626247 + - -1.2858687382 + - - -0.1545165969 + - -0.974047645 + - -1.9366917778 + - - 1.1902424042 + - -1.6479771095 + - 0.7697064132 + - - 1.9645903586 + - -0.7547538825 + - -0.5436598184 + - - 1.8876732034 + - -0.0532681799 + - 1.0764046772 + - - -1.8092412114 + - 0.5956115731 + - 1.0459908224 + - - -1.0399850934 + - -0.8505357419 + - 1.708927204 + - - -0.338388188 + - 0.7423300336 + - 2.0146949624 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index a0f7c7c6c8..853b63d97b 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 112.62355826782597 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7011717253 + - -1.0487884765 + - 0.0 + - - -1.45544043 + - 0.1311546295 + - 0.0 + - - -0.618094957 + - 1.2284270584 + - 0.0 + - - 0.618087528 + - 1.2284178303 + - 0.0 + - - 1.4554441441 + - 0.131154406 + - 0.0 + - - 0.7011750209 + - -1.0487841112 + - 0.0 + - - -1.2219527698 + - -1.9987508846 + - 0.0 + - - -2.5354902031 + - 0.1339871747 + - 0.0 + - - 2.5354922367 + - 0.1340198521 + - 0.0 + - - 1.2219532511 + - -1.9987441611 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index 643263588b..e708d95d79 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.03864816058624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9282350909 + - -0.1646306775 + - -0.0315783047 + - - 0.5616604805 + - 0.5068331443 + - 0.0362700298 + - - -0.574790355 + - -0.4490314527 + - 0.0109647041 + - - -1.9745322129 + - 0.0420158384 + - -0.02569173 + - - 2.0308171757 + - -0.7439755812 + - -0.95048316 + - - 2.0663935581 + - -0.8471641665 + - 0.8088273866 + - - 2.7348077534 + - 0.5682666109 + - -0.0035060782 + - - 0.4557560459 + - 1.2225942847 + - -0.7905093628 + - - 0.5038128202 + - 1.126489552 + - 0.9451515987 + - - -0.3764963465 + - -1.5048774147 + - 0.1458197629 + - - -2.6915390235 + - -0.7676188459 + - -0.1553700459 + - - -2.2425110191 + - 0.5733411431 + - 0.8986819102 + - - -2.1244789852 + - 0.761823303 + - -0.8384002067 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index 49b900fdfc..fce4804d41 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.356002776552765 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6964099293 + - 1.3030824096 + - -0.0155227676 + - - 0.0003292049 + - 1.34393e-05 + - 0.1590986915 + - - 1.4771993735 + - -0.0487355014 + - -0.0155610517 + - - -0.7808182759 + - -1.254336954 + - -0.0155169454 + - - -1.6923546524 + - 1.2918425177 + - 0.4323452953 + - - -0.1296282992 + - 2.126535244 + - 0.4238394599 + - - -0.833479261 + - 1.5484365969 + - -1.0813880933 + - - 1.7588072198 + - -0.0567460534 + - -1.0812841714 + - - 1.9658983665 + - 0.8204928544 + - 0.4295790801 + - - 1.906654706 + - -0.9498548987 + - 0.4270504829 + - - -1.7706360285 + - -1.1807853322 + - 0.4400841389 + - - -0.9415377815 + - -1.4852875799 + - -1.0813118414 + - - -0.2655265086 + - -2.1147737102 + - 0.4160980882 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index ba440f6dab..ccebebd06b 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.1916649670909745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9518210188 + - -0.0782432585 + - 3.0324e-05 + - - 0.5316941586 + - 0.3956457286 + - -6.66705e-05 + - - -0.5316896242 + - -0.3956274527 + - -5.97892e-05 + - - -1.9518243738 + - 0.0782341778 + - 3.22215e-05 + - - 2.0030571038 + - -1.1674792225 + - -0.0011566085 + - - 2.4894947722 + - 0.2873970374 + - 0.8777395885 + - - 2.4903173844 + - 0.2893737366 + - -0.8763365972 + - - 0.3778088165 + - 1.4729179276 + - -4.06378e-05 + - - -0.3777942127 + - -1.4728984395 + - -4.34668e-05 + - - -2.4901870164 + - -0.2890817704 + - -0.8765450334 + - - -2.4896049588 + - -0.2877529067 + - 0.8775297991 + - - -2.0030989648 + - 1.1674684664 + - -0.0007635589 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: From 869a4cc9dc376fa4634c84d2d3673e28de42782a Mon Sep 17 00:00:00 2001 From: Mark Payne Date: Wed, 27 May 2020 14:13:00 -0400 Subject: [PATCH 08/75] Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD calculations TightPNO --- input/reference_sets/main/(E)-Diazene.yml | 34 +++++ .../main/(Methylamino)methyl.yml | 59 +++++++ .../main/(Methylthio)cyclopentane.yml | 109 +++++++++++++ .../main/(Methylthio)ethane.yml | 74 +++++++++ .../reference_sets/main/(R)-(-)-2-Butanol.yml | 89 +++++++++++ input/reference_sets/main/(Z)-2-Pentene.yml | 89 +++++++++++ .../main/1-(Methylthio)butane.yml | 104 +++++++++++++ input/reference_sets/main/1-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/1-Butene.yml | 74 +++++++++ input/reference_sets/main/1-Butyne.yml | 64 ++++++++ input/reference_sets/main/1-Hydroxyethyl.yml | 54 +++++++ .../main/1-Methyl-1H-Pyrrole.yml | 79 ++++++++++ .../main/1-Methylcyclopentene.yml | 94 ++++++++++++ input/reference_sets/main/1-Methylethenyl.yml | 54 +++++++ input/reference_sets/main/1-Pentanethiol.yml | 104 +++++++++++++ input/reference_sets/main/1-Pentanol.yml | 104 +++++++++++++ input/reference_sets/main/1-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/1-Propanol.yml | 74 +++++++++ input/reference_sets/main/1-Propenyl.yml | 54 +++++++ .../reference_sets/main/1-Propynyl anion.yml | 44 ++++++ input/reference_sets/main/1-Propynyl.yml | 44 ++++++ .../reference_sets/main/11-Dichloroethane.yml | 54 +++++++ .../reference_sets/main/11-Dichloroethene.yml | 44 ++++++ .../reference_sets/main/11-Difluoroethane.yml | 54 +++++++ .../reference_sets/main/11-Difluoroethene.yml | 44 ++++++ .../main/11-Dimethoxyethane.yml | 94 ++++++++++++ .../main/111-Trichloroethane.yml | 54 +++++++ input/reference_sets/main/12-Butadiene.yml | 64 ++++++++ .../reference_sets/main/12-Butanediamine.yml | 104 +++++++++++++ .../reference_sets/main/12-Diaminopropane.yml | 89 +++++++++++ .../reference_sets/main/12-Dichloroethane.yml | 54 +++++++ .../main/12-Difluoroacetylene.yml | 34 +++++ .../reference_sets/main/12-Difluoroethane.yml | 54 +++++++ .../main/12-Dimethoxyethane.yml | 94 ++++++++++++ .../reference_sets/main/12-Ethanedithiol.yml | 64 ++++++++ .../main/12-Propadienyl anion.yml | 44 ++++++ .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 64 ++++++++ input/reference_sets/main/13-Butadiyne.yml | 44 ++++++ .../main/13-Dithiane-2-thione.yml | 64 ++++++++ .../reference_sets/main/13-Propanedithiol.yml | 79 ++++++++++ input/reference_sets/main/135-Triazine.yml | 59 +++++++ input/reference_sets/main/135-Trioxane.yml | 74 +++++++++ .../reference_sets/main/14-Butanedithiol.yml | 94 ++++++++++++ .../main/14-Difluorobenzene.yml | 74 +++++++++ input/reference_sets/main/14-Dioxane.yml | 84 ++++++++++ input/reference_sets/main/15-Hexadiene.yml | 94 ++++++++++++ input/reference_sets/main/1H-124-Triazole.yml | 54 +++++++ input/reference_sets/main/1H-Imidazole.yml | 59 +++++++ input/reference_sets/main/1H-Pyrazole.yml | 59 +++++++ .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/2-Butyne.yml | 64 ++++++++ .../reference_sets/main/2-Butynedinitrile.yml | 44 ++++++ input/reference_sets/main/2-Chlorobutane.yml | 84 ++++++++++ input/reference_sets/main/2-Chloroethanol.yml | 59 +++++++ input/reference_sets/main/2-Hydroxyethyl.yml | 54 +++++++ .../reference_sets/main/2-Methoxypropane.yml | 89 +++++++++++ .../main/2-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-1-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-1-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 104 +++++++++++++ .../main/2-Methyl-2-(methylthio)propane.yml | 104 +++++++++++++ .../main/2-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-2-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-2-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-2H-tetrazole.yml | 64 ++++++++ .../main/2-Methylpropanamide.yml | 89 +++++++++++ .../reference_sets/main/2-Methylthiophene.yml | 74 +++++++++ input/reference_sets/main/2-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/2-Propanol.yml | 74 +++++++++ input/reference_sets/main/2-Propynyl.yml | 44 ++++++ input/reference_sets/main/2-Propynylidyne.yml | 34 +++++ .../main/22-Dimethyl-1-propanethiol.yml | 104 +++++++++++++ input/reference_sets/main/23-Butanedione.yml | 74 +++++++++ .../main/23-Dihydrothiophene.yml | 69 +++++++++ .../reference_sets/main/23-Dimethylbutane.yml | 114 ++++++++++++++ .../main/25-Dihydrothiophene.yml | 69 +++++++++ .../main/3-Ethylsulphinyl-1-propene.yml | 99 ++++++++++++ .../main/3-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanone.yml | 94 ++++++++++++ .../main/3-Methylenepentane.yml | 104 +++++++++++++ .../reference_sets/main/3-Methylisoxazole.yml | 69 +++++++++ .../reference_sets/main/3-Methylthiophene.yml | 74 +++++++++ .../main/34-Dihydro-2H-pyran.yml | 84 ++++++++++ .../main/4-Methylene-2-oxetanone.yml | 64 ++++++++ .../reference_sets/main/4-Methylthiazole.yml | 69 +++++++++ .../main/4-Thiazolecarbonitrile.yml | 59 +++++++ .../main/45-Dihydro-2-methyl-oxazole.yml | 79 ++++++++++ .../reference_sets/main/5-Methylisoxazole.yml | 69 +++++++++ input/reference_sets/main/Acetaldehyde.yml | 49 ++++++ input/reference_sets/main/Acetaldoxime.yml | 59 +++++++ input/reference_sets/main/Acetic acid.yml | 54 +++++++ input/reference_sets/main/Acetone.yml | 64 ++++++++ input/reference_sets/main/Acetonyl.yml | 59 +++++++ input/reference_sets/main/Acetyl chloride.yml | 49 ++++++ input/reference_sets/main/Acetyl.yml | 44 ++++++ input/reference_sets/main/Acetylene.yml | 34 +++++ input/reference_sets/main/Adamantane.yml | 144 ++++++++++++++++++ input/reference_sets/main/Allene.yml | 49 ++++++ input/reference_sets/main/Allyl.yml | 54 +++++++ input/reference_sets/main/Amidogen.yml | 29 ++++ input/reference_sets/main/Aminomethyl.yml | 44 ++++++ input/reference_sets/main/Aminomethylium.yml | 44 ++++++ input/reference_sets/main/Ammonia.yml | 34 +++++ input/reference_sets/main/Ammonium.yml | 39 +++++ input/reference_sets/main/Aniline.yml | 84 ++++++++++ input/reference_sets/main/Anisole.yml | 94 ++++++++++++ input/reference_sets/main/Azanide.yml | 29 ++++ input/reference_sets/main/Benzaldehyde.yml | 84 ++++++++++ input/reference_sets/main/Benzene.yml | 74 +++++++++ input/reference_sets/main/Benzenethiol.yml | 79 ++++++++++ input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 84 ++++++++++ .../main/Bicyclo1.1.0butane.yml | 64 ++++++++ input/reference_sets/main/Butanamide.yml | 89 +++++++++++ input/reference_sets/main/Carbon dioxide.yml | 29 ++++ .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 24 +++ input/reference_sets/main/Carbonic acid.yml | 44 ++++++ .../main/Carbonoxidesulfide.yml | 29 ++++ .../reference_sets/main/Chlorine fluoride.yml | 24 +++ .../reference_sets/main/Chlorine monoxide.yml | 24 +++ .../main/Chloro hypochlorite.yml | 29 ++++ input/reference_sets/main/Chloroacetylene.yml | 34 +++++ input/reference_sets/main/Chlorobenzene.yml | 74 +++++++++ .../reference_sets/main/Chlorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Chloroethane.yml | 54 +++++++ input/reference_sets/main/Chloroform.yml | 39 +++++ input/reference_sets/main/Chloroformyl.yml | 29 ++++ input/reference_sets/main/Chloromethane.yml | 39 +++++ input/reference_sets/main/Chloromethyl.yml | 34 +++++ input/reference_sets/main/Chloromethylene.yml | 29 ++++ .../main/Chlorooxy hypochlorite.yml | 34 +++++ .../main/Chlorotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Cyanato.yml | 29 ++++ input/reference_sets/main/Cyanic acid.yml | 34 +++++ input/reference_sets/main/Cyanic fluoride.yml | 29 ++++ input/reference_sets/main/Cyanide.yml | 24 +++ .../reference_sets/main/Cyanogen chloride.yml | 29 ++++ input/reference_sets/main/Cyanogen.yml | 34 +++++ input/reference_sets/main/Cyclobutane.yml | 74 +++++++++ input/reference_sets/main/Cyclobutene.yml | 64 ++++++++ input/reference_sets/main/Cyclobutylamine.yml | 84 ++++++++++ input/reference_sets/main/Cyclohexane.yml | 104 +++++++++++++ input/reference_sets/main/Cyclohexanone.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentadiene.yml | 69 +++++++++ .../reference_sets/main/Cyclopentanamine.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentane.yml | 89 +++++++++++ .../reference_sets/main/Cyclopentanethiol.yml | 94 ++++++++++++ input/reference_sets/main/Cyclopentene.yml | 79 ++++++++++ .../reference_sets/main/Cycloprop-1-enyl.yml | 44 ++++++ .../reference_sets/main/Cycloprop-2-enyl.yml | 44 ++++++ input/reference_sets/main/Cyclopropane.yml | 59 +++++++ .../main/Cyclopropanecarbonitrile.yml | 64 ++++++++ input/reference_sets/main/Cyclopropene.yml | 49 ++++++ .../main/Cyclopropenylidene.yml | 39 +++++ input/reference_sets/main/Diazenyl.yml | 29 ++++ input/reference_sets/main/Diazynium.yml | 29 ++++ input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 34 +++++ input/reference_sets/main/Dichloromethane.yml | 39 +++++ input/reference_sets/main/Dichloromethyl.yml | 34 +++++ .../reference_sets/main/Dichloromethylene.yml | 29 ++++ .../reference_sets/main/Diethyl sulfoxide.yml | 94 ++++++++++++ .../main/Diethylhydroxylamine.yml | 99 ++++++++++++ input/reference_sets/main/Difluorine.yml | 24 +++ .../main/Difluorodichloromethane.yml | 39 +++++ .../reference_sets/main/Difluorodioxidane.yml | 34 +++++ .../reference_sets/main/Difluoromethylene.yml | 29 ++++ .../reference_sets/main/Difluorophosgene.yml | 34 +++++ .../main/Dihydro-2-(3H)-thiophenone.yml | 74 +++++++++ .../main/Dihydro-3-(2H)-thiophenone.yml | 74 +++++++++ input/reference_sets/main/Dihydrogen.yml | 24 +++ .../reference_sets/main/Dimethoxymethane.yml | 79 ++++++++++ .../main/Dimethyl disulfide.yml | 64 ++++++++ .../main/Dimethyl ester sulfurous acid.yml | 74 +++++++++ input/reference_sets/main/Dimethyl ether.yml | 59 +++++++ .../reference_sets/main/Dimethyl sulfate.yml | 79 ++++++++++ .../reference_sets/main/Dimethyl sulfide.yml | 59 +++++++ .../main/Dimethyl sulfoxide.yml | 64 ++++++++ input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen dioxide.yml | 34 +++++ .../main/Dinitrogen pentoxide.yml | 49 ++++++ .../main/Dinitrogen tetraoxide.yml | 44 ++++++ .../main/Dinitrogen trioxide.yml | 39 +++++ input/reference_sets/main/Dinitrogen.yml | 24 +++ input/reference_sets/main/Dioxidanide.yml | 29 ++++ input/reference_sets/main/Dioxidanyl.yml | 29 ++++ input/reference_sets/main/Dioxirane.yml | 39 +++++ input/reference_sets/main/Dioxygen.yml | 24 +++ input/reference_sets/main/Dioxymethyl.yml | 39 +++++ .../reference_sets/main/Disulfur monoxide.yml | 29 ++++ input/reference_sets/main/Disulfur.yml | 24 +++ input/reference_sets/main/Ethane.yml | 54 +++++++ .../reference_sets/main/Ethanedithioamide.yml | 64 ++++++++ input/reference_sets/main/Ethanethiol.yml | 59 +++++++ input/reference_sets/main/Ethanol.yml | 59 +++++++ input/reference_sets/main/Ethenol.yml | 49 ++++++ input/reference_sets/main/Ethoxide.yml | 54 +++++++ input/reference_sets/main/Ethoxy.yml | 54 +++++++ .../main/Ethoxyacetonitrile.yml | 79 ++++++++++ input/reference_sets/main/Ethoxyethene.yml | 79 ++++++++++ input/reference_sets/main/Ethyl acetate.yml | 84 ++++++++++ .../main/Ethyl methyl sulfite.yml | 89 +++++++++++ .../main/Ethyl propyl sulfide.yml | 104 +++++++++++++ input/reference_sets/main/Ethyl.yml | 49 ++++++ input/reference_sets/main/Ethylbenzene.yml | 104 +++++++++++++ .../reference_sets/main/Ethylcyclobutane.yml | 104 +++++++++++++ input/reference_sets/main/Ethylene glycol.yml | 64 ++++++++ input/reference_sets/main/Ethylene.yml | 44 ++++++ input/reference_sets/main/Ethylenediamine.yml | 74 +++++++++ input/reference_sets/main/Ethylidene.yml | 44 ++++++ input/reference_sets/main/Ethylidyne.yml | 39 +++++ input/reference_sets/main/Ethynol anion.yml | 34 +++++ input/reference_sets/main/Fluoroacetylene.yml | 34 +++++ input/reference_sets/main/Fluorobenzene.yml | 74 +++++++++ .../reference_sets/main/Fluorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Fluoroethane.yml | 54 +++++++ input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 29 ++++ input/reference_sets/main/Fluoromethylene.yml | 29 ++++ .../reference_sets/main/Fluoromethylidyne.yml | 24 +++ input/reference_sets/main/Fluorooxidanyl.yml | 24 +++ .../main/Formaldehyde cation.yml | 34 +++++ input/reference_sets/main/Formaldehyde.yml | 34 +++++ input/reference_sets/main/Formate.yml | 34 +++++ input/reference_sets/main/Formic acid.yml | 39 +++++ input/reference_sets/main/Formyl anion.yml | 29 ++++ input/reference_sets/main/Formyl chloride.yml | 34 +++++ input/reference_sets/main/Formyl fluoride.yml | 34 +++++ input/reference_sets/main/Formyl.yml | 29 ++++ input/reference_sets/main/Formyloxidanyl.yml | 34 +++++ input/reference_sets/main/Fulminic acid.yml | 34 +++++ input/reference_sets/main/Fulvene.yml | 74 +++++++++ input/reference_sets/main/Furan.yml | 59 +++++++ input/reference_sets/main/Glyoxal.yml | 44 ++++++ input/reference_sets/main/Hydrazine.yml | 44 ++++++ .../main/Hydrazinecarbothioamide.yml | 64 ++++++++ input/reference_sets/main/Hydrazino.yml | 39 +++++ input/reference_sets/main/Hydrazoic acid.yml | 34 +++++ .../reference_sets/main/Hydrogen chloride.yml | 24 +++ .../reference_sets/main/Hydrogen cyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen fluoride.yml | 24 +++ .../main/Hydrogen isocyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen peroxide.yml | 34 +++++ .../reference_sets/main/Hydrogen sulfide.yml | 29 ++++ input/reference_sets/main/Hydroxide.yml | 24 +++ input/reference_sets/main/Hydroxyformyl.yml | 34 +++++ input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 39 +++++ input/reference_sets/main/Hydroxymethyl.yml | 39 +++++ .../reference_sets/main/Hydroxymethylene.yml | 34 +++++ .../reference_sets/main/Hydroxymethylium.yml | 39 +++++ .../main/Hydroxyoxomethylium.yml | 34 +++++ .../reference_sets/main/Hypochlorous acid.yml | 29 ++++ .../reference_sets/main/Hypoflorous acid.yml | 29 ++++ input/reference_sets/main/Hypofluorite.yml | 24 +++ input/reference_sets/main/Imidogen.yml | 24 +++ input/reference_sets/main/Iminomethyl.yml | 34 +++++ input/reference_sets/main/Isobutene.yml | 74 +++++++++ input/reference_sets/main/Isocyanic acid.yml | 34 +++++ .../reference_sets/main/Isofulminic acid.yml | 34 +++++ input/reference_sets/main/Isoprene.yml | 79 ++++++++++ input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 49 ++++++ .../main/Metadifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Methane.yml | 39 +++++ input/reference_sets/main/Methanethiol.yml | 44 ++++++ input/reference_sets/main/Methanide.yml | 34 +++++ input/reference_sets/main/Methanimine.yml | 39 +++++ input/reference_sets/main/Methanol.yml | 44 ++++++ input/reference_sets/main/Methoxide.yml | 39 +++++ input/reference_sets/main/Methoxy.yml | 39 +++++ .../main/Methoxyacetonitrile.yml | 64 ++++++++ input/reference_sets/main/Methyl fluoride.yml | 39 +++++ input/reference_sets/main/Methyl formate.yml | 54 +++++++ .../main/Methyl hydroperoxide.yml | 49 ++++++ input/reference_sets/main/Methyl nitrate.yml | 54 +++++++ input/reference_sets/main/Methyl nitrite.yml | 49 ++++++ .../main/Methyl propyl ether.yml | 89 +++++++++++ input/reference_sets/main/Methyl.yml | 34 +++++ .../main/Methylamidogen anion.yml | 44 ++++++ input/reference_sets/main/Methylamidogen.yml | 44 ++++++ input/reference_sets/main/Methylamine.yml | 49 ++++++ .../main/Methylcyclopentane.yml | 104 +++++++++++++ .../main/Methylene fluoride.yml | 39 +++++ input/reference_sets/main/Methylene.yml | 29 ++++ .../main/Methyleneamidogen anion.yml | 34 +++++ .../reference_sets/main/Methyleneamidogen.yml | 34 +++++ input/reference_sets/main/Methylidyne.yml | 24 +++ input/reference_sets/main/Methylium.yml | 34 +++++ .../main/Methylperoxy anion.yml | 44 ++++++ input/reference_sets/main/Methylperoxy.yml | 44 ++++++ input/reference_sets/main/Methylthiirane.yml | 64 ++++++++ input/reference_sets/main/Nitrate.yml | 34 +++++ input/reference_sets/main/Nitric acid.yml | 39 +++++ input/reference_sets/main/Nitric oxide.yml | 24 +++ input/reference_sets/main/Nitrilomethyl.yml | 24 +++ input/reference_sets/main/Nitrite.yml | 29 ++++ input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 29 ++++ input/reference_sets/main/Nitromethane.yml | 49 ++++++ input/reference_sets/main/Nitronium.yml | 29 ++++ input/reference_sets/main/Nitrooxidanyl.yml | 34 +++++ .../reference_sets/main/Nitrosyl chloride.yml | 29 ++++ .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 34 +++++ input/reference_sets/main/Nitrous oxide.yml | 29 ++++ input/reference_sets/main/Nitroxyl.yml | 34 +++++ input/reference_sets/main/Nitryl chloride.yml | 34 +++++ input/reference_sets/main/Octasulfur.yml | 54 +++++++ .../main/Orthodifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Oxetane.yml | 64 ++++++++ input/reference_sets/main/Oxirane.yml | 49 ++++++ input/reference_sets/main/Oxoethenyl.yml | 34 +++++ input/reference_sets/main/Oxomethylium.yml | 29 ++++ input/reference_sets/main/Oxonium.yml | 34 +++++ .../reference_sets/main/Oxygen difluoride.yml | 29 ++++ input/reference_sets/main/Ozone.yml | 29 ++++ .../main/Peroxyhypochlorous acid.yml | 34 +++++ .../main/Peroxynitrous acid.yml | 39 +++++ input/reference_sets/main/Phenide.yml | 69 +++++++++ input/reference_sets/main/Phenol.yml | 79 ++++++++++ input/reference_sets/main/Phenolate.yml | 74 +++++++++ input/reference_sets/main/Phenoxy.yml | 74 +++++++++ input/reference_sets/main/Phenyl.yml | 69 +++++++++ input/reference_sets/main/Phenylethene.yml | 94 ++++++++++++ input/reference_sets/main/Phenylium.yml | 69 +++++++++ input/reference_sets/main/Phosgene.yml | 34 +++++ input/reference_sets/main/Piperidine.yml | 99 ++++++++++++ .../reference_sets/main/Propadienylidene.yml | 39 +++++ input/reference_sets/main/Propanamide.yml | 74 +++++++++ input/reference_sets/main/Propane.yml | 69 +++++++++ input/reference_sets/main/Propene.yml | 59 +++++++ input/reference_sets/main/Propionaldehyde.yml | 64 ++++++++ input/reference_sets/main/Propyl.yml | 64 ++++++++ input/reference_sets/main/Propylene oxide.yml | 64 ++++++++ input/reference_sets/main/Propyne.yml | 49 ++++++ input/reference_sets/main/Propynylidene.yml | 39 +++++ input/reference_sets/main/Pyridine.yml | 69 +++++++++ input/reference_sets/main/Pyrrolidine.yml | 84 ++++++++++ .../main/S-Ethyl thioacetate.yml | 84 ++++++++++ .../main/S-Isopropyl thioacetate.yml | 99 ++++++++++++ input/reference_sets/main/Succinic acid.yml | 84 ++++++++++ input/reference_sets/main/Succinonitrile.yml | 64 ++++++++ input/reference_sets/main/Sulfanyl.yml | 24 +++ .../main/Sulfur Hexafluoride.yml | 49 ++++++ input/reference_sets/main/Sulfur dioxide.yml | 29 ++++ input/reference_sets/main/Sulfur monoxide.yml | 24 +++ input/reference_sets/main/Sulfur trioxide.yml | 34 +++++ input/reference_sets/main/Sulfuric acid.yml | 49 ++++++ .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 39 +++++ .../main/Tetrafluoroethylene.yml | 44 ++++++ .../main/Tetrafluoromethane.yml | 39 +++++ .../main/Tetrahydro-2-methylthiophene.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-pyran.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-thiopyran.yml | 94 ++++++++++++ .../main/Tetrahydro-3-methylthiophene.yml | 94 ++++++++++++ input/reference_sets/main/Tetrahydrofuran.yml | 79 ++++++++++ .../main/Tetrahydrothiophene.yml | 79 ++++++++++ .../main/Tetramethylthiourea.yml | 114 ++++++++++++++ input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thiirane.yml | 49 ++++++ input/reference_sets/main/Thioacetamide.yml | 59 +++++++ input/reference_sets/main/Thiophene.yml | 59 +++++++ input/reference_sets/main/Thiourea.yml | 54 +++++++ input/reference_sets/main/Toluene.yml | 89 +++++++++++ input/reference_sets/main/Trichloromethyl.yml | 34 +++++ input/reference_sets/main/Trifluoromethyl.yml | 34 +++++ input/reference_sets/main/Trimethylamine.yml | 79 ++++++++++ .../reference_sets/main/Trimethylthiirane.yml | 94 ++++++++++++ input/reference_sets/main/Trioxidane.yml | 39 +++++ input/reference_sets/main/Trioxidanyl.yml | 34 +++++ input/reference_sets/main/Vinoxide.yml | 44 ++++++ input/reference_sets/main/Vinoxy.yml | 44 ++++++ input/reference_sets/main/Vinyl anion.yml | 39 +++++ input/reference_sets/main/Vinyl chloride.yml | 44 ++++++ input/reference_sets/main/Vinyl ether.yml | 69 +++++++++ input/reference_sets/main/Vinyl fluoride.yml | 44 ++++++ input/reference_sets/main/Vinyl.yml | 39 +++++ input/reference_sets/main/Vinylidene.yml | 34 +++++ input/reference_sets/main/Water.yml | 29 ++++ .../main/cis-12-Dichloroethene.yml | 44 ++++++ input/reference_sets/main/cyclohexene.yml | 94 ++++++++++++ .../main/gammaButyrolactone.yml | 74 +++++++++ input/reference_sets/main/iso-Butane.yml | 84 ++++++++++ input/reference_sets/main/iso-Butyl.yml | 79 ++++++++++ input/reference_sets/main/iso-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/iso-Propyl.yml | 64 ++++++++ input/reference_sets/main/meta-Xylene.yml | 104 +++++++++++++ input/reference_sets/main/n-Butane.yml | 84 ++++++++++ input/reference_sets/main/n-Butyl.yml | 79 ++++++++++ input/reference_sets/main/n-Heptane.yml | 129 ++++++++++++++++ input/reference_sets/main/n-Hexane.yml | 114 ++++++++++++++ input/reference_sets/main/n-Octane.yml | 144 ++++++++++++++++++ input/reference_sets/main/n-Pentane.yml | 99 ++++++++++++ .../reference_sets/main/n-Propyl benzene.yml | 119 +++++++++++++++ input/reference_sets/main/neo-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/o-Benzyne.yml | 64 ++++++++ input/reference_sets/main/sec-Butyl.yml | 79 ++++++++++ input/reference_sets/main/t-Butyl.yml | 79 ++++++++++ input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 406 files changed, 23459 insertions(+) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 0034b47e08..402540577d 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.92719998138792 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1730442229 + - -0.6596028169 + - -0.0 + - - 0.5865048061 + - 0.1884634825 + - 0.0 + - - -0.5865048061 + - -0.1884634825 + - 0.0 + - - -1.1730442229 + - 0.6596028169 + - -0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index c23a53b46d..895a75fb34 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.228844562998496 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1838140816 + - -0.1872417005 + - -0.0320270848 + - - -0.0934385042 + - 0.4746567349 + - 0.1276855821 + - - -1.2477529659 + - -0.2520396478 + - -0.075347621 + - - 1.3625336034 + - -0.5222112089 + - -1.0603757763 + - - 1.2168325627 + - -1.061499438 + - 0.6192905411 + - - 1.9869267232 + - 0.4846724903 + - 0.266153164 + - - -0.1191367086 + - 1.4200348882 + - -0.2194129818 + - - -2.1826033478 + - 0.2863363039 + - -0.0636222346 + - - -1.2268499981 + - -1.2942420904 + - 0.2084164479 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 87b5ed6886..3ffff5115f 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -20,6 +20,115 @@ adjacency_list: | 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.920609847320376 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5817969765 + - -0.4925082795 + - 0.002442184 + - - 1.2430187211 + - 0.6318056049 + - 0.4359501353 + - - 0.0041061973 + - 0.1425400932 + - -0.8020155329 + - - -1.2117700787 + - 1.0598821729 + - -0.6532983667 + - - -1.9982088261 + - 0.4757479043 + - 0.5333083007 + - - -1.5953215938 + - -1.0166493058 + - 0.6102942745 + - - -0.5954784102 + - -1.2387203378 + - -0.5368197411 + - - 2.8787116028 + - -0.3577191822 + - -1.0376954669 + - - 2.3117905356 + - -1.5330100564 + - 0.1758478173 + - - 3.4270044453 + - -0.2437689324 + - 0.641689732 + - - 0.4687422086 + - 0.2220611775 + - -1.7863867723 + - - -1.8024989899 + - 0.9916202814 + - -1.5701305205 + - - -0.9378085981 + - 2.106237852 + - -0.5160957507 + - - -3.0719599117 + - 0.6070869022 + - 0.3999016723 + - - -1.7269091554 + - 0.9892196569 + - 1.4557255004 + - - -2.4544799452 + - -1.6812461135 + - 0.5213334892 + - - -1.1228976244 + - -1.2301033481 + - 1.5684482299 + - - -1.119479884 + - -1.5611070422 + - -1.4418185142 + - - 0.1507401891 + - -1.9999143582 + - -0.3094882922 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index e6b02a5a80..bbcf757fa6 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.758405141162314 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8112080904 + - -0.5538418082 + - 0.2596124159 + - - 0.9379615325 + - 0.4392593564 + - -0.4905406664 + - - -0.7082575792 + - 0.6783094368 + - 0.2193537927 + - - -1.4407965018 + - -0.9290274233 + - -0.1384615736 + - - 1.9382958816 + - -0.2475109117 + - 1.2978688762 + - - 2.796996313 + - -0.6223198531 + - -0.2048339915 + - - 1.3736762081 + - -1.552454952 + - 0.2529628127 + - - 0.8240625648 + - 0.1510948298 + - -1.5378002544 + - - 1.3914591883 + - 1.4312162405 + - -0.4803831133 + - - -1.4028206522 + - -1.1421506994 + - -1.2068655822 + - - -0.9560668563 + - -1.73048545 + - 0.4159173083 + - - -2.483720107 + - -0.8786809434 + - 0.1698122054 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index 002e7ce2c7..77fb277541 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.51426848592075 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7777698531 + - 0.6798566149 + - -0.0003000975 + - - -0.4750007067 + - -0.0309294297 + - -0.323876803 + - - -0.4698823182 + - -1.355523172 + - 0.2110569821 + - - 0.7287359612 + - 0.6834089824 + - 0.263771209 + - - 2.0521871431 + - 0.0297676589 + - -0.1096171146 + - - -1.906771242 + - 0.752032088 + - 1.0810546458 + - - -2.6326502573 + - 0.1391973589 + - -0.412717985 + - - -1.784774857 + - 1.6863192208 + - -0.422127535 + - - -0.3509077731 + - -0.0832469638 + - -1.4150671848 + - - -1.2224848155 + - -1.8348836397 + - -0.1477136337 + - - 0.6099318772 + - 0.703594462 + - 1.3513167597 + - - 0.7097335322 + - 1.7213998732 + - -0.0793275165 + - - 2.1882992632 + - 0.0171294997 + - -1.1935560063 + - - 2.8935028006 + - 0.5697440546 + - 0.32571937 + - - 2.0862647498 + - -0.9997235367 + - 0.2441000652 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index c39c3dbb5c..1770e7d8be 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.4330973700387117 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.034413879 + - -0.6880983926 + - 0.069869543 + - - 1.293039132 + - 0.6111313382 + - 0.1598824496 + - - 0.0136669879 + - 0.8336056509 + - -0.1213615624 + - - -1.0109633692 + - -0.1581324876 + - -0.5865427447 + - - -2.1548614555 + - -0.3077440956 + - 0.4170840861 + - - 2.5025954534 + - -0.9279820642 + - 1.0270581144 + - - 1.3932426082 + - -1.5220811505 + - -0.2079512744 + - - 2.8392710513 + - -0.6223613288 + - -0.6659905995 + - - 1.8848034688 + - 1.4583360052 + - 0.4944343078 + - - -0.3593678552 + - 1.8466200526 + - 0.0108887506 + - - -1.4199504234 + - 0.1816192445 + - -1.5431996792 + - - -0.5558268328 + - -1.1305698218 + - -0.7755469501 + - - -2.6300783461 + - 0.6554058662 + - 0.612765758 + - - -2.92048554 + - -0.9898360775 + - 0.0455644241 + - - -1.7859746291 + - -0.6937228054 + - 1.3683865178 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index 6a6238ff37..13421eabef 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.60485428891931 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0193034339 + - -0.60632175 + - 0.1524916758 + - - 1.7308817727 + - 0.1458832732 + - 0.4590199826 + - - 0.8491049264 + - 0.3071638239 + - -0.7720406721 + - - -0.4494862551 + - 1.0610079608 + - -0.5103229653 + - - -1.6041067089 + - 0.2514462101 + - 0.62576078 + - - -2.0977192977 + - -1.1555877637 + - -0.3864521724 + - - 3.6404648218 + - -0.7152827093 + - 1.0420242258 + - - 3.6095876172 + - -0.085784054 + - -0.6047378369 + - - 2.8048932482 + - -1.6074242759 + - -0.22809348 + - - 1.9668332226 + - 1.1365446654 + - 0.861195317 + - - 1.1691743382 + - -0.374990988 + - 1.2372418232 + - - 1.4044572823 + - 0.8473996523 + - -1.546563516 + - - 0.6262895101 + - -0.6773660076 + - -1.1950407253 + - - -0.2363132523 + - 2.0282798848 + - -0.0495059653 + - - -0.9773692614 + - 1.2604556433 + - -1.44517174 + - - -2.5035712672 + - -0.8215185151 + - -1.3414631197 + - - -1.272426394 + - -1.8446710183 + - -0.5576160108 + - - -2.8788200047 + - -1.6816549041 + - 0.159383457 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index e74fd33bc9..de1ba4bd0f 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.074095597523367 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3434386507 + - -0.2035145319 + - 0.0781710163 + - - 0.7505391674 + - 0.6591808408 + - -0.0469548703 + - - -0.4599567899 + - -0.2572204956 + - 0.0282264529 + - - -1.7754014636 + - 0.5109918036 + - -0.0396538553 + - - -2.9879684168 + - -0.4084804677 + - 0.0297995737 + - - 2.2035194074 + - -0.94620278 + - -1.0285676174 + - - 0.7344802761 + - 1.2544772492 + - -0.9602340844 + - - 0.7505280239 + - 1.3593690695 + - 0.7907300081 + - - -0.4172412829 + - -0.979988788 + - -0.7929989395 + - - -0.413734124 + - -0.8389423667 + - 0.9527618873 + - - -1.8070720312 + - 1.0945640256 + - -0.9648428582 + - - -1.813287999 + - 1.2346238656 + - 0.7803434986 + - - -2.9919103691 + - -0.9793044141 + - 0.9604047663 + - - -2.9830017678 + - -1.1232658982 + - -0.7954876782 + - - -3.920573528 + - 0.1540724601 + - -0.0213490488 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 01c58f7e91..d2a72ccf09 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.973877826093045 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4341623737 + - -0.574278249 + - 1.75822e-05 + - - 0.6405420263 + - 0.7229588139 + - -2.54631e-05 + - - -0.8515723493 + - 0.5605281812 + - 2.3207e-05 + - - -1.5132139699 + - -0.5874979264 + - -1.03726e-05 + - - 1.2084674517 + - -1.1760302624 + - -0.8817679075 + - - 2.5048700277 + - -0.3695977419 + - -0.0002034086 + - - 1.2087739243 + - -1.1757790472 + - 0.8820538737 + - - 0.9194339284 + - 1.328012514 + - -0.8690200378 + - - 0.9194928248 + - 1.3281020986 + - 0.8688867673 + - - -1.4197524527 + - 1.4869095625 + - 7.2557e-05 + - - -2.5951896958 + - -0.6078307033 + - 8.1222e-06 + - - -1.005604493 + - -1.5440513388 + - -5.96874e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index d5695bfd7c..cd1891ef74 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.301083419407306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5724692637 + - -0.4876776389 + - -8.49e-08 + - - 0.5502113893 + - 0.6503217514 + - -6.1526e-06 + - - -0.8287860259 + - 0.1623525706 + - 2.90625e-05 + - - -1.9496736591 + - -0.2618869399 + - -6.704e-06 + - - 1.4493583055 + - -1.1160099264 + - 0.8814192331 + - - 1.4490951318 + - -1.1162445252 + - -0.8812147812 + - - 2.58640995 + - -0.0876407667 + - -0.0002054904 + - - 0.6977654297 + - 1.2870094878 + - 0.8749607587 + - - 0.6977151954 + - 1.2869502722 + - -0.8750253593 + - - -2.9456698209 + - -0.6327230002 + - -3.10875e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index 157b779726..38ad87e0d8 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.711827953863846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2248984126 + - -0.1626746116 + - -0.0103364277 + - - -0.0904753647 + - 0.5039563032 + - 0.0895778026 + - - -1.1639869944 + - -0.3403582148 + - -0.018920111 + - - 1.3889284995 + - -0.6078849461 + - -1.0013888908 + - - 1.3080882721 + - -0.9705261668 + - 0.7205818659 + - - 2.0262780743 + - 0.5517076045 + - 0.1735854344 + - - -0.2397203108 + - 1.5314199078 + - -0.2209122346 + - - -1.9782168674 + - 0.1704591698 + - 0.004046464 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 21cbc64475..91c7aa6caa 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.14447850252304 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0644612223 + - 1.07187e-05 + - 0.0248116481 + - - -0.6201308261 + - 2.9462e-05 + - -0.0364115133 + - - 0.1735330808 + - -1.1126118901 + - -0.0130923258 + - - 1.4837052875 + - -0.7094576405 + - 0.0143315288 + - - 1.4837394476 + - 0.7094153363 + - 0.0143419538 + - - 0.1735782048 + - 1.1126361739 + - -0.0130766799 + - - -2.4204734533 + - 0.0009953267 + - 1.056422736 + - - -2.4506431414 + - 0.8820246716 + - -0.4826516207 + - - -2.4503826891 + - -0.8831459095 + - -0.4808399169 + - - -0.2620017633 + - -2.0981773299 + - -0.0233599997 + - - 2.3428533328 + - -1.3591526663 + - 0.0224201131 + - - 2.3429197201 + - 1.3590743262 + - 0.0224004752 + - - -0.2619250137 + - 2.0982191577 + - -0.023407943 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 522814dfb9..5f0611262d 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.8174611279979596 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.243128886 + - 0.0290720835 + - 0.0402664039 + - - 0.7517422369 + - 0.0744276212 + - 0.0041133929 + - - -0.0245350354 + - 1.152580029 + - 0.0269351375 + - - -1.4872747296 + - 0.812056318 + - -0.0937845229 + - - -1.5049843789 + - -0.706805683 + - 0.1678979018 + - - -0.0736522535 + - -1.1833432148 + - -0.1334643201 + - - 2.6383221687 + - -0.4413091186 + - -0.8641912569 + - - 2.6724771961 + - 1.0271498584 + - 0.1221894814 + - - 2.5952195929 + - -0.5681863343 + - 0.8850841283 + - - 0.3455847473 + - 2.1696724192 + - 0.0773656093 + - - -1.8552143033 + - 1.0542358376 + - -1.09698824 + - - -2.1154004304 + - 1.3619954404 + - 0.6094678693 + - - -2.2607277067 + - -1.230332605 + - -0.4168023383 + - - -1.7265208781 + - -0.8848057355 + - 1.2217911166 + - - 0.0216940208 + - -1.5801799472 + - -1.1511567846 + - - 0.258017239 + - -1.9761627383 + - 0.5414564563 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 01e32bf0d5..b7edf5c259 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.04496940545484 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.26622642 + - -0.0765043596 + - 1.67e-06 + - - -0.1265052525 + - 0.3843843876 + - -6.9924e-06 + - - -1.3363875232 + - -0.0990513736 + - 1.0657e-06 + - - 1.7997682706 + - 0.282010465 + - 0.8810920903 + - - 1.306746227 + - -1.1736533345 + - -0.0006522593 + - - 1.800162917 + - 0.2830486697 + - -0.8804244902 + - - -1.5096302791 + - -1.1779054104 + - 1.61563e-05 + - - -2.2170490013 + - 0.5335276839 + - -5.9577e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index f295c75c28..9a28f86d6c 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.507485560668414 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.6994127645 + - -0.1474425898 + - -0.021550413 + - - 2.3558710688 + - 0.5667136749 + - 0.0458044121 + - - 1.1749026082 + - -0.3936997441 + - -0.0223412672 + - - -0.1720988597 + - 0.317451858 + - 0.0355311212 + - - -1.3415162017 + - -0.6509410566 + - -0.0396458461 + - - -2.9708304126 + - 0.1432040611 + - 0.0686797658 + - - 4.5307552115 + - 0.5562122642 + - 0.0307873989 + - - 3.8081430053 + - -0.8542356309 + - 0.8036408617 + - - 3.7966643215 + - -0.7100836754 + - -0.9523850055 + - - 2.2794511776 + - 1.2875188918 + - -0.7739860303 + - - 2.2921491219 + - 1.148588069 + - 0.970249788 + - - 1.244375785 + - -1.1117990494 + - 0.8023550378 + - - 1.2396818849 + - -0.9812019882 + - -0.945022883 + - - -0.2429062486 + - 1.0327168047 + - -0.7901873029 + - - -0.248844239 + - 0.9016665239 + - 0.9563582471 + - - -1.3166927069 + - -1.344240248 + - 0.8033803531 + - - -1.2940784475 + - -1.2519065657 + - -0.94811011 + - - -2.8548405458 + - 0.8830067712 + - -1.0427446513 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 42ba0581f3..a84a5d4633 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.73705843236387 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9300223856 + - -0.5065271391 + - -0.1082516143 + - - 1.7801021413 + - 0.4188020036 + - 0.2678703489 + - - 0.4314098029 + - -0.0906118111 + - -0.2239830141 + - - -0.7213404353 + - 0.8321001948 + - 0.1501083255 + - - -2.0673361477 + - 0.3362381692 + - -0.3333465903 + - - -2.3515895697 + - -0.8959048755 + - 0.3234080615 + - - 3.8866067452 + - -0.1273935959 + - 0.2533924462 + - - 3.0032676574 + - -0.6177290786 + - -1.1923441813 + - - 2.7829482442 + - -1.5019449882 + - 0.3157739271 + - - 1.7433609177 + - 0.5370615483 + - 1.3554345278 + - - 1.9618811724 + - 1.417761665 + - -0.1417594113 + - - 0.4631255932 + - -0.2054358147 + - -1.314024138 + - - 0.243319456 + - -1.0858056419 + - 0.186309604 + - - -0.5511149757 + - 1.8281669821 + - -0.270873204 + - - -0.7647216816 + - 0.9498936584 + - 1.2371878895 + - - -2.0412569176 + - 0.1923111514 + - -1.4208702069 + - - -2.8426680471 + - 1.0765113114 + - -0.1081190203 + - - -3.1891780879 + - -1.236166698 + - -0.0017574593 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index 1426661dec..db89a8af6c 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.732965061840135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4029882044 + - -0.0725100373 + - -0.0121117491 + - - 0.9962247974 + - 0.5083074661 + - 0.0729660671 + - - -0.0682253962 + - -0.5677587974 + - -0.0745136292 + - - -1.7708374262 + - 0.0449289573 + - 0.0716609818 + - - 3.1587861111 + - 0.70672159 + - 0.0876266284 + - - 2.5730175286 + - -0.8051978824 + - 0.7792510336 + - - 2.5648775772 + - -0.5739022345 + - -0.9684319774 + - - 0.8555228428 + - 1.2595838437 + - -0.708869011 + - - 0.8521845675 + - 1.0229695635 + - 1.0250974962 + - - 0.0274980221 + - -1.3078451552 + - 0.7224650405 + - - 0.0439104921 + - -1.1007763585 + - -1.0191678917 + - - -1.7283239564 + - 0.8713515277 + - -0.9825911603 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index 641df3a3b2..702dfe8fd5 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.03388890662322 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5314926424 + - -0.5167442818 + - -0.1281917294 + - - 0.6335064814 + - 0.6399979003 + - 0.2914585316 + - - -0.7592007584 + - 0.5445050317 + - -0.2954082598 + - - -1.3803496419 + - -0.6300648352 + - 0.2186212508 + - - 1.6456464983 + - -0.545981183 + - -1.2144067946 + - - 2.5255742423 + - -0.4224979014 + - 0.3098713876 + - - 1.1079733136 + - -1.4685543925 + - 0.1896855148 + - - 1.0699243257 + - 1.5918411349 + - -0.0228751013 + - - 0.5463139968 + - 0.6739289739 + - 1.3805052005 + - - -0.6974489936 + - 0.4964146456 + - -1.3900104159 + - - -1.3414158175 + - 1.4327483041 + - -0.0270272596 + - - -2.2485606227 + - -0.7239328015 + - -0.1818637923 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index 1e6a9d5802..9c70150ae1 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.60032326085668 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1895030155 + - -0.1530728289 + - 8.5e-09 + - - -0.2123775413 + - 0.3895698413 + - 2.697e-07 + - - -1.306942036 + - -0.3167391689 + - -9.5e-08 + - - 1.7344643232 + - 0.1958365814 + - 0.878872024 + - - 1.7344608366 + - 0.1958295198 + - -0.8788770152 + - - 1.1878288019 + - -1.2412499324 + - 4.3026e-06 + - - -0.3062653285 + - 1.4800947877 + - -4.618e-07 + - - -2.3715892628 + - -0.1490580175 + - 5.13e-08 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index 6d9cddfb78..106a181aa9 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.47915537027896 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1323879161 + - -2.2286e-06 + - 7.59536e-05 + - - 0.3368958907 + - 0.0001083235 + - -0.0005729442 + - - 1.5708231027 + - -3.9699e-05 + - 0.0002794955 + - - -1.5499259914 + - -0.1431520351 + - 1.0047781031 + - - -1.5512140073 + - 0.9413769663 + - -0.3779083092 + - - -1.5508464651 + - -0.7986233068 + - -0.6255648235 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index 79f466f30f..bfe4ba8964 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.81116826912108 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1345382059 + - -0.0321294195 + - -0.0002057213 + - - -0.3089568693 + - 0.0419416628 + - -0.0004583268 + - - -1.5847593588 + - 0.0112831744 + - 0.0004934274 + - - 1.5662494063 + - 0.4257589766 + - 0.889725768 + - - 1.4094506965 + - -1.0935183188 + - 0.0132233907 + - - 1.5655196175 + - 0.4030173048 + - -0.9018244437 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index 87bfb2d4f2..74b1e672bf 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.781568920397998 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.33356e-05 + - 1.7290097819 + - -0.1438230167 + - - -3.509e-07 + - 0.3347688137 + - 0.4304273718 + - - 1.4593887558 + - -0.5566419253 + - -0.0702764354 + - - -1.4593962101 + - -0.556629704 + - -0.0702773686 + - - -0.8885538918 + - 2.2617293407 + - 0.1931878594 + - - 0.8883754896 + - 2.2618499183 + - 0.1935375586 + - - 0.0002330225 + - 1.6879549109 + - -1.2318588089 + - - -5.8045e-06 + - 0.3314119542 + - 1.5149219286 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index ce22b52edc..6251564aac 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.3130016799997726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.7813e-06 + - -1.7408225338 + - 0.0 + - - 7.714e-07 + - -0.4222114168 + - 0.0 + - - -1.4474302951 + - 0.5160802851 + - 2.4e-09 + - - 1.4474343239 + - 0.5160737988 + - 0.0 + - - 0.9330494504 + - -2.2842161322 + - 0.0 + - - -0.9330758807 + - -2.2841995902 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index bb752aa633..9b69ae1474 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -118.98864024466128 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.368729578 + - -2.5279e-06 + - 0.0906655126 + - - 0.0615476624 + - -4.67e-08 + - -0.3582053592 + - - 0.7108494679 + - -1.097844456 + - 0.1357365464 + - - 0.7108448039 + - 1.097846716 + - 0.1357367363 + - - -1.4027780207 + - -0.0002534156 + - 1.1794014337 + - - -1.8733092516 + - -0.8872649702 + - -0.288115967 + - - -1.8731676407 + - 0.8875157757 + - -0.287705284 + - - 0.1970979601 + - -2.2821e-06 + - -1.4416006473 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index 3ae1e2c270..f93f3f242d 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.25452644052729 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.3803646481 + - - 0.0 + - 0.0 + - 0.067672691 + - - 1.0775742984 + - 0.0 + - -0.6950827568 + - - -1.0775742984 + - 5.1e-09 + - -0.6950827568 + - - 0.9370307254 + - 0.0 + - 1.911624121 + - - -0.9370307254 + - -4.47e-08 + - 1.911624121 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index 4df77a9d56..5f80021812 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.07971733786562 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5510495073 + - 1.7863124625 + - 0.0121709376 + - - 0.0037626879 + - 0.3963552566 + - 0.2375332513 + - - -1.318112465 + - 0.3863415364 + - -0.1870612009 + - - -1.9948226854 + - -0.8238745152 + - 0.1007270033 + - - 0.7175304092 + - -0.5760599636 + - -0.5041887835 + - - 1.8834948907 + - -1.0371321651 + - 0.1394323173 + - - -0.011191596 + - 2.5108093861 + - 0.5996665325 + - - 0.4611816008 + - 2.0344967284 + - -1.044849668 + - - 1.5998542105 + - 1.8390948872 + - 0.3037048387 + - - 0.0552511421 + - 0.1129271727 + - 1.304885288 + - - -3.0326483455 + - -0.6820869314 + - -0.1910875108 + - - -1.9507232121 + - -1.0479068936 + - 1.1731391429 + - - -1.5694639979 + - -1.6595129856 + - -0.4565481423 + - - 2.30032413 + - -1.8283865863 + - -0.4795022396 + - - 2.6347752829 + - -0.2480615685 + - 0.2491661621 + - - 1.6563908294 + - -1.443592024 + - 1.1322444145 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 356d1ccf05..317be68a9d 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.717167302485926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0018016408 + - 0.0031120136 + - 1.7607750115 + - - 0.0005863237 + - -0.0002813455 + - 0.2490435918 + - - -0.958322835 + - 1.3669281149 + - -0.3628637533 + - - 1.6643945978 + - 0.1455441097 + - -0.3603579938 + - - -0.705129658 + - -1.5141659803 + - -0.3601458809 + - - -1.0262940984 + - -0.0839126266 + - 2.1169998828 + - - 0.4330964506 + - 0.9346400925 + - 2.1181332629 + - - 0.584473768 + - -0.8389176283 + - 2.1232049117 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index f05ff3da0b..07c1360290 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.02578381232967 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9289873321 + - -0.2157214559 + - 1.47228e-05 + - - 0.6877616225 + - 0.1769685994 + - -5.0732e-05 + - - -0.5548335315 + - 0.5638070082 + - -1.08256e-05 + - - -1.7351726092 + - -0.3680537978 + - -1.18989e-05 + - - 2.4628273384 + - -0.3829651635 + - -0.9274263695 + - - 2.4626109742 + - -0.383127446 + - 0.9275535884 + - - -0.7551127747 + - 1.6314353248 + - 0.0001673451 + - - -1.4112344234 + - -1.4071855241 + - -0.0017006349 + - - -2.3588399562 + - -0.2012351578 + - 0.8800532004 + - - -2.3607080418 + - -0.1989241568 + - -0.8782947267 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index ec70d78158..b15a17bfbf 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.787928188726573 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5266670935 + - 0.0911867798 + - -0.2571760157 + - - 1.2290188361 + - 0.7008088944 + - 0.2568337534 + - - -0.0268832674 + - -0.0333961184 + - -0.2145503771 + - - -0.1043336811 + - -1.4369876263 + - 0.1963151915 + - - -1.2893878307 + - 0.675654575 + - 0.277072337 + - - -2.5445888777 + - 0.1311273046 + - -0.2189702849 + - - 2.6674386515 + - -0.9257558844 + - 0.1132085158 + - - 3.3910545638 + - 0.6745558047 + - 0.0607470018 + - - 2.5345167481 + - 0.0536660997 + - -1.3492329345 + - - 1.1639976056 + - 1.7445518698 + - -0.0656377461 + - - 1.2335484295 + - 0.7165898997 + - 1.3530847653 + - - -0.0426414659 + - -0.0279521006 + - -1.3115920324 + - - 0.053973873 + - -1.5176550662 + - 1.1962413216 + - - 0.6013828594 + - -1.9976092292 + - -0.2629980129 + - - -1.237508801 + - 1.7352038326 + - 0.0162663888 + - - -1.3009089594 + - 0.6281217962 + - 1.3726342769 + - - -2.5144654433 + - -0.8792184769 + - -0.1297637412 + - - -2.6444191393 + - 0.3309989221 + - -1.2074503352 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index 11052086d4..313733339e 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {1,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.215777922455993 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7554942626 + - -0.7121159322 + - 0.0029469221 + - - -0.4735146472 + - 0.0354249931 + - -0.3227332726 + - - -0.528884957 + - 1.3823072001 + - 0.2357865975 + - - 0.7358824406 + - -0.674023568 + - 0.2678371726 + - - 1.9684234785 + - 0.0188621471 + - -0.1099307163 + - - -1.8834097277 + - -0.7804687339 + - 1.0848081683 + - - -1.7407898838 + - -1.7195340507 + - -0.4171134453 + - - -2.6232910702 + - -0.1907572704 + - -0.4046425569 + - - -0.344081471 + - 0.0433000438 + - -1.4186156688 + - - -1.2214941247 + - 1.9462093823 + - -0.2406129291 + - - 0.3748256072 + - 1.8268870093 + - 0.1175731275 + - - 0.6459091022 + - -0.6391316285 + - 1.3561570875 + - - 0.7163413834 + - -1.7280683945 + - -0.037334742 + - - 2.2116709215 + - -0.1828772901 + - -1.0724133984 + - - 2.746308428 + - -0.279457455 + - 0.4628982559 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index adf134c784..ada8c6c8da 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.503993733877195 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4888515996 + - -0.5757086495 + - 6.11815e-05 + - - -2.1556517198 + - 0.070373832 + - -3.19193e-05 + - - 0.4888515996 + - 0.5757086495 + - 6.11815e-05 + - - 2.1556517198 + - -0.070373832 + - -3.19193e-05 + - - -0.3736892347 + - -1.1913629764 + - 0.8874203689 + - - -0.3736093123 + - -1.1914244605 + - -0.8872447835 + - - 0.3736093123 + - 1.1914244605 + - -0.8872447835 + - - 0.3736892347 + - 1.1913629764 + - 0.8874203689 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 4cc0b8298a..f7d0630d76 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.3160659333571743 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.48633e-05 + - 1.876778226 + - - -0.0 + - 7.07921e-05 + - 0.5910644578 + - - 0.0 + - -7.07921e-05 + - -0.5910644578 + - - -0.0 + - 1.48633e-05 + - -1.876778226 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index ad66a3347c..8b4b9f93f0 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -106.0019597459224 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6807176922 + - -0.3144593987 + - 0.5105100396 + - - 1.4385788776 + - 0.1711587406 + - -0.5449803379 + - - -0.6807176922 + - 0.3144593987 + - 0.5105100396 + - - -1.4385788776 + - -0.1711587406 + - -0.5449803379 + - - 0.6043732326 + - -1.3975097221 + - 0.4008147922 + - - 1.1997456648 + - -0.0725661386 + - 1.4409479524 + - - -0.6043732326 + - 1.3975097221 + - 0.4008147922 + - - -1.1997456648 + - 0.0725661386 + - 1.4409479524 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index a80ad17a77..a9b08b8ccc 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.42677245550702 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9642959225 + - -0.1172159582 + - 0.0002309381 + - - 1.7114523093 + - 0.5254281825 + - -0.0007070041 + - - 0.6445767324 + - -0.3944041474 + - 0.0001661068 + - - -0.6445831181 + - 0.3944752596 + - 0.0003706758 + - - -1.7114190308 + - -0.5254046175 + - -0.0005285304 + - - -2.9643092512 + - 0.1171440354 + - 0.000120494 + - - 3.0888139157 + - -0.7473172248 + - -0.8882952744 + - - 3.0893421514 + - -0.7436522003 + - 0.8912718252 + - - 3.7296395689 + - 0.6556897267 + - -0.0016054515 + - - 0.685272886 + - -1.0394667254 + - 0.8872980496 + - - 0.6844428414 + - -1.0401668852 + - -0.8864922177 + - - -0.684618002 + - 1.0404549446 + - -0.8861220554 + - - -0.6851559207 + - 1.0393122889 + - 0.8876717572 + - - -3.7295794048 + - -0.6558360884 + - -0.0011368086 + - - -3.0893357247 + - 0.7441421035 + - 0.8907684744 + - - -3.0889702521 + - 0.746656404 + - -0.888803311 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index 888d50f979..5af03a6279 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.7986821486418534 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7590776075 + - -0.4406221556 + - 0.1046601908 + - - 0.6746138613 + - 0.9399308404 + - -0.3506016814 + - - -0.6746556897 + - 0.9399416092 + - 0.3505545609 + - - -1.759093357 + - -0.4406583215 + - -0.1045943594 + - - 1.1073204204 + - -1.3808753871 + - -0.5927165268 + - - 1.2295063477 + - 1.8367747128 + - -0.068816359 + - - 0.5484140675 + - 0.9547383892 + - -1.4320117035 + - - -0.5484418964 + - 0.9548517161 + - 1.4319634157 + - - -1.2295625793 + - 1.8367515877 + - 0.0686924855 + - - -1.1067333992 + - -1.3809880829 + - 0.592118108 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index 38ef518663..8d78a57b51 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.50236829587396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.232968052 + - 0.0225637525 + - 0.0 + - - 0.1153115621 + - -0.0062394481 + - 0.0 + - - 1.3816980563 + - -0.1482031489 + - 0.0 + - - -1.7991584119 + - 0.0254118384 + - -0.9261587669 + - - -1.7991584119 + - 0.0254118384 + - 0.9261587669 + - - 2.0140681774 + - 0.7404482171 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 7f99871fb8..a51a40283a 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.43804434325455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.3058466178 + - 1.28927e-05 + - -9.3632e-06 + - - 1.6769078702 + - -2.37654e-05 + - 5.053e-07 + - - 0.7242206229 + - 1.4542338981 + - 5.7919e-06 + - - -0.849641468 + - 0.6960087731 + - 5.2033e-06 + - - -2.0490476223 + - 1.3985138084 + - 3.201e-07 + - - -3.2412463453 + - 0.6960356112 + - -6.3588e-06 + - - -3.2412590125 + - -0.6960009216 + - -7.4423e-06 + - - -2.0490676097 + - -1.3984976395 + - -9.926e-07 + - - -0.849652707 + - -0.6960026779 + - 5.0575e-06 + - - 0.7241932067 + - -1.454263176 + - 6.8448e-06 + - - -2.0465514423 + - 2.4809579409 + - -4.478e-07 + - - -4.1784789647 + - 1.235943412 + - -1.23235e-05 + - - -4.1785021676 + - -1.2358928117 + - -1.47524e-05 + - - -2.0465932172 + - -2.4809455091 + - -2.6066e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index df36235750..d23329488d 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.828680443426478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8345016089 + - -0.1112928452 + - 0.0 + - - 0.6093489748 + - 0.4026727961 + - 0.0 + - - -0.6093370298 + - -0.4026385343 + - 0.0 + - - -1.8345122999 + - 0.11127115 + - 0.0 + - - 2.7136624196 + - 0.5183037069 + - 0.0 + - - 1.9922338488 + - -1.1837579851 + - 0.0 + - - 0.4758006972 + - 1.4807238559 + - 0.0 + - - -0.4757583563 + - -1.480686469 + - 0.0 + - - -2.7136312589 + - -0.5183842032 + - 0.0 + - - -1.9923148742 + - 1.1837256946 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index eb85bed1ab..c1f3d06dbb 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 113.76031011531244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.6359e-06 + - 1.8893746518 + - - -0.0 + - -2.5903e-06 + - 0.6896962954 + - - -0.0 + - -2.22564e-05 + - -0.6896962987 + - - 0.0 + - 4.7811e-06 + - -1.8893746469 + - - 0.0 + - 1.31071e-05 + - 2.9525202274 + - - 1.0e-10 + - 5.54709e-05 + - -2.9525202366 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index a5be8c94bd..cd6487f07f 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.392760537281543 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2967385234 + - 1.12639e-05 + - 1.17261e-05 + - - 0.67317875 + - 2.71948e-05 + - -3.8747e-06 + - - -0.2810367688 + - 1.4588080736 + - 0.0867688236 + - - -1.8741783181 + - 0.69368352 + - -0.3062288745 + - - -1.8741340135 + - -0.6937643903 + - 0.3062608458 + - - -0.2809724169 + - -1.4587869372 + - -0.0867989506 + - - -2.6631593214 + - 1.3180811956 + - 0.1115605517 + - - -1.9893495424 + - 0.6464270197 + - -1.3889351303 + - - -2.6631055714 + - -1.3182157441 + - -0.1114709738 + - - -1.9892534784 + - -0.6464888231 + - 1.3889713872 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index 3befa99b86..f4f7fa7116 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.166609732839154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9424323362 + - -0.6621077238 + - 0.1927458632 + - - -1.0034500871 + - 0.5203567205 + - -0.8190520312 + - - -0.0020631494 + - 1.3688708219 + - -0.04833433 + - - 1.0100526727 + - 0.5813446967 + - 0.7728762736 + - - 2.0254198898 + - -0.5803965817 + - -0.1887297588 + - - -2.5233544515 + - 0.2403675649 + - 0.9963372223 + - - -0.4851890708 + - -0.098752442 + - -1.552145468 + - - -1.6985634569 + - 1.1538927113 + - -1.3668368983 + - - -0.5413987271 + - 2.0413138158 + - 0.6267911494 + - - 0.5286641123 + - 1.9986508808 + - -0.7678558374 + - - 0.520906298 + - 0.0268995177 + - 1.5707924977 + - - 1.7202327696 + - 1.2648083017 + - 1.237519012 + - - 1.1236650511 + - -1.5705448961 + - -0.2417988216 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index 8cc0de3911..b6cc84036f 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.27647842645711 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2240773111 + - 0.6035235551 + - 0.0 + - - 0.0843739929 + - 1.2846291459 + - 0.0 + - - -1.134756873 + - 0.7583008034 + - 0.0 + - - -1.1548767359 + - -0.5693003055 + - 0.0 + - - -0.0893371461 + - -1.3616913879 + - 0.0 + - - 1.0705122623 + - -0.7153682024 + - 0.0 + - - 0.1555399291 + - 2.3669601555 + - 0.0 + - - -2.1273419952 + - -1.0491729327 + - 0.0 + - - 1.9718619067 + - -1.318481845 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index 1b149a4399..faa5f7371d 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -105.95116320261714 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2485994331 + - -1.3150512 + - 0.2666537204 + - - -1.0040015723 + - -0.8633786914 + - -0.1809309337 + - - -1.2635302147 + - 0.4427302072 + - 0.2663014117 + - - -0.2454835293 + - 1.3008908516 + - -0.181359626 + - - 1.01481755 + - 0.8723765144 + - 0.2672815187 + - - 1.249552225 + - -0.4374874106 + - -0.1815502724 + - - -1.7628226323 + - -1.5163739585 + - 0.2379968079 + - - -1.0285298569 + - -0.8847312532 + - -1.2827851699 + - - -0.2506953898 + - 1.3319773342 + - -1.283290356 + - - -0.4313307438 + - 2.2850609477 + - 0.2367481653 + - - 1.279081178 + - -0.4474388959 + - -1.2834999637 + - - 2.194800557 + - -0.7690868443 + - 0.2359823025 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index 64b785474f..f33404f644 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.011925202578135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4591304123 + - 0.5226391364 + - 0.2963988626 + - - -1.1995796895 + - 0.142489076 + - -0.9595164797 + - - -0.3556237156 + - -1.092352856 + - -0.6711656722 + - - 0.3558948179 + - -1.0874242444 + - 0.6787691515 + - - 1.1992323612 + - 0.1498042845 + - 0.9582924474 + - - 2.4593169116 + - 0.520526965 + - -0.2998696253 + - - -3.1353793412 + - -0.6303985039 + - 0.1928960174 + - - -1.6836083931 + - 0.0535869872 + - -1.9306429486 + - - -0.5750954003 + - 1.0362752677 + - -1.0026426389 + - - 0.3824158813 + - -1.178413669 + - -1.4726843977 + - - -0.9895949243 + - -1.9813644135 + - -0.7295520096 + - - 0.9904360982 + - -1.9756127401 + - 0.7432207713 + - - -0.3821511779 + - -1.1684391982 + - 1.4807728217 + - - 0.5744324071 + - 1.0437136255 + - 0.9946309258 + - - 1.6828659913 + - 0.0681194936 + - 1.9302598323 + - - 3.1331522255 + - -0.6332220323 + - -0.1890028535 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index 2e802b6420..44a0d8b785 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {7,S} 12 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.99019072777114 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7073836416 + - -1.141e-07 + - 0.0 + - - 1.3585328573 + - 7.864e-07 + - -5.0e-10 + - - 0.693618004 + - 1.2098355438 + - 0.0 + - - -0.6936184735 + - 1.2098343177 + - 0.0 + - - -1.3585328573 + - -7.864e-07 + - -5.0e-10 + - - -2.7073836416 + - 1.141e-07 + - -1.13e-08 + - - -0.693618004 + - -1.2098355438 + - 1.04e-08 + - - 0.6936184735 + - -1.2098343177 + - -1.56e-08 + - - 1.258230171 + - 2.1317280116 + - 0.0 + - - -1.2582355551 + - 2.1317237464 + - 0.0 + - - -1.258230171 + - -2.1317280116 + - 1.093e-07 + - - 1.2582355551 + - -2.1317237464 + - -5.6e-08 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index f75a745fc8..2e4951b282 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.13117302554322 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0005439824 + - -1.3783441679 + - -0.2944760275 + - - -1.162825346 + - -0.7321381973 + - 0.1955186276 + - - -1.1633957143 + - 0.7312665207 + - -0.1955219038 + - - -0.0005398046 + - 1.3783441037 + - 0.2944763325 + - - 1.1628246091 + - 0.7321355841 + - -0.1955271671 + - - 1.1633951802 + - -0.7312638496 + - 0.1955302756 + - - -1.2038925754 + - -0.82063055 + - 1.2894626272 + - - -2.0201071899 + - -1.2501010872 + - -0.2340836522 + - - -1.2045619193 + - 0.8197731549 + - -1.2894644532 + - - -2.021069715 + - 1.2485590948 + - 0.2341106137 + - - 1.2038742263 + - 0.8206116502 + - -1.2894731812 + - - 2.0201120342 + - 1.2501061314 + - 0.2340544442 + - - 1.2045449693 + - -0.8197543405 + - 1.2894747829 + - - 2.0210743732 + - -1.2485638873 + - -0.2340826151 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index a0fe22b846..ffe7a960ae 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.62796851554695 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8537013448 + - -0.593952043 + - -0.0209635226 + - - 1.9189542042 + - 0.3319785403 + - 0.1298123458 + - - 0.5679244057 + - 0.296907408 + - -0.5154945708 + - - -0.5679186111 + - 0.296779891 + - 0.5155375152 + - - -1.9189432997 + - 0.3319871488 + - -0.129778644 + - - -2.8537172061 + - -0.5939334098 + - 0.0208859207 + - - 2.6906672973 + - -1.4583566274 + - -0.6549847704 + - - 3.8109981094 + - -0.520464469 + - 0.4782787245 + - - 2.1173558672 + - 1.1835325928 + - 0.7768020174 + - - 0.4514384699 + - 1.1715828297 + - -1.1647382821 + - - 0.4842466819 + - -0.5853928153 + - -1.1543339927 + - - -0.4842319996 + - -0.5856702078 + - 1.1541719927 + - - -0.4514495489 + - 1.1713016404 + - 1.1649915672 + - - -2.1173071572 + - 1.1836111178 + - -0.7766894958 + - - -3.8110145003 + - -0.520365389 + - -0.478343777 + - - -2.6907082457 + - -1.4583838848 + - 0.6548517508 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index 3eda1c0f32..59e3e20199 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.28364867458245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4397533133 + - -1.0978320182 + - 0.0 + - - -1.1148169531 + - 0.0297167712 + - 0.0 + - - -0.3539534984 + - 1.157040823 + - 0.0 + - - 0.8685128049 + - 0.6786121599 + - 0.0 + - - 0.8355479464 + - -0.6625238803 + - 0.0 + - - -2.1920380752 + - 0.0441397364 + - 0.0 + - - 1.7823633936 + - 1.2497126925 + - 0.0 + - - 1.5946116273 + - -1.3206204866 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index dabb1cb02f..249073c0ed 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.02657019390668 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9956169394 + - 0.5142574748 + - 0.0 + - - -0.1016315652 + - 1.2224803196 + - 0.0 + - - -1.126030877 + - 0.3060016527 + - 0.0 + - - -0.6319901867 + - -0.9638363223 + - 0.0 + - - 0.734155148 + - -0.8187965524 + - 0.0 + - - 2.000167583 + - 0.9055337285 + - 0.0 + - - -2.1574945329 + - 0.6158838094 + - 0.0 + - - -1.109013518 + - -1.9275039595 + - 0.0 + - - 1.4131001341 + - -1.5582367802 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 800e8fced7..def5975fee 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.99096850741204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0016069693 + - 0.4081972343 + - 0.0 + - - -0.0816422995 + - 1.1958683991 + - 0.0 + - - -1.101098832 + - 0.3538269863 + - 0.0 + - - -0.6707622446 + - -0.9884605951 + - 0.0 + - - 0.6992158683 + - -0.9074206341 + - 0.0 + - - 1.9120220597 + - 0.8312887837 + - 0.0 + - - -2.1082559096 + - 0.7378142532 + - 0.0 + - - -1.271865117 + - -1.8803798759 + - 0.0 + - - 1.4642175285 + - -1.664857137 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index 5101a03b08..c33c2f4ce6 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.076007016908374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9287711369 + - -1.4942395679 + - 0.2558016816 + - - -0.7109011719 + - -0.1249098951 + - -0.3704911192 + - - -1.9073776867 + - 0.7888294161 + - -0.1397153458 + - - 0.7509675514 + - 0.7280001775 + - 0.2958229552 + - - 2.0632180987 + - -0.3694127922 + - -0.2700437836 + - - -0.0825897176 + - -2.1601934476 + - 0.0876234019 + - - -1.0802158234 + - -1.3983968305 + - 1.3324920885 + - - -1.8134961377 + - -1.9681446433 + - -0.1763495862 + - - -0.5472302496 + - -0.2363133661 + - -1.446266783 + - - -2.0620214364 + - 0.9539133995 + - 0.9287555465 + - - -1.765854614 + - 1.7577440759 + - -0.6184058935 + - - -2.8117487711 + - 0.3311735256 + - -0.5439543917 + - - 3.00725777 + - 0.1257944714 + - -0.0497984163 + - - 2.0459017279 + - -1.3274797842 + - 0.2461377046 + - - 1.9975078107 + - -0.5277032066 + - -1.3467095514 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index 2775180456..a0dfb78740 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.00731054082093 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2224530623 + - 1.5456710431 + - 0.0138907662 + - - 0.2382603245 + - 0.4348706333 + - 0.3498961154 + - - 0.9560982391 + - -1.2089123174 + - 0.0051572616 + - - -1.1102218232 + - 0.6447946394 + - -0.3355777083 + - - -2.2018713113 + - -0.3133054968 + - 0.1169303045 + - - 2.1728647185 + - 1.3988718219 + - 0.5245250989 + - - 1.4158931698 + - 1.5705027301 + - -1.0611338331 + - - 0.8138864709 + - 2.516488013 + - 0.303896688 + - - 0.0808255493 + - 0.4082174928 + - 1.4326303215 + - - 1.1622238526 + - -0.9982707705 + - -1.3041251913 + - - -0.9656776154 + - 0.5696123511 + - -1.4184314836 + - - -1.4233719111 + - 1.6754690948 + - -0.1383694754 + - - -2.3742580167 + - -0.2256674187 + - 1.1921718929 + - - -1.9284845908 + - -1.3465354371 + - -0.095001779 + - - -3.1431949663 + - -0.0982757128 + - -0.3895152908 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 0bb9f6e31b..9850fa0152 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.76215783453353 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0605499399 + - -0.000413202 + - -0.0001412601 + - - 0.5995798227 + - -7.35812e-05 + - 0.000235855 + - - -0.599487018 + - 0.0001634616 + - 0.0002688905 + - - -2.0604571048 + - 0.000414766 + - -4.93572e-05 + - - 2.4492817073 + - 0.8724297323 + - -0.5250208709 + - - 2.4488962821 + - -0.891092871 + - -0.4944741237 + - - 2.4498687697 + - 0.0171454873 + - 1.0180912409 + - - -2.448831239 + - 0.8634590315 + - -0.5411376435 + - - -2.4497362758 + - 0.0371897141 + - 1.0176862516 + - - -2.4492048582 + - -0.8991971642 + - -0.4776193124 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 27e8b5dcfb..be514ccf35 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 C u0 p0 c0 {1,T} {3,S} 6 C u0 p0 c0 {2,T} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 132.32726822234812 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 7.02478e-05 + - -5.07986e-05 + - 3.1288164598 + - - -3.18827e-05 + - 0.0002384358 + - 1.978880043 + - - -7.98238e-05 + - 5.66784e-05 + - 0.5995775659 + - - -2.72344e-05 + - -0.0002993484 + - -0.5995775593 + - - 1.43442e-05 + - -0.0002619228 + - -1.978880106 + - - 3.65494e-05 + - 0.0002789332 + - -3.1288164114 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 204259a11d..9fa371d34a 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.32962655932203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3365234769 + - 1.4435402519 + - -0.0081395669 + - - 0.2682219308 + - 0.4354279905 + - 0.359989703 + - - 0.8593313867 + - -1.2208644424 + - -0.0701061292 + - - -1.0603504674 + - 0.7043832928 + - -0.3248595064 + - - -2.1886726195 + - -0.2146396611 + - 0.1179594815 + - - 1.5067040233 + - 1.4411763208 + - -1.0854348651 + - - 2.2775612862 + - 1.2190388587 + - 0.4906018982 + - - 1.0136443269 + - 2.4432419334 + - 0.2901478274 + - - 0.1296495746 + - 0.4014501928 + - 1.4409521345 + - - -0.9131940791 + - 0.6378868556 + - -1.4062439048 + - - -1.3228258943 + - 1.7445591735 + - -0.1055483018 + - - -2.3464360902 + - -0.14739624 + - 1.196617492 + - - -3.1233332864 + - 0.0550277686 + - -0.3737968318 + - - -1.9647373605 + - -1.2525605876 + - -0.125191919 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 425695cf90..20bb6708cb 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.309231384280196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3931879197 + - -0.2922947922 + - -0.0648765614 + - - 0.0961132939 + - 0.8998932685 + - 0.2855004229 + - - -1.2060553786 + - 0.4504296364 + - -0.3376342836 + - - -1.675512622 + - -0.7627515963 + - 0.2067937312 + - - 0.4218038532 + - 1.8549708923 + - -0.1198480221 + - - 0.0126794001 + - 0.9609828229 + - 1.3677684891 + - - -1.9679995483 + - 1.201890368 + - -0.1228543049 + - - -1.0899128365 + - 0.3837087032 + - -1.4246707734 + - - -0.9970120184 + - -1.4324659774 + - 0.0609594694 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index fa79b16bf2..2b81902209 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.753244880138188 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2307980489 + - -0.2710342808 + - 0.0082180719 + - - -0.0069165783 + - 0.5377157683 + - -0.0302433867 + - - -1.1898326705 + - -0.2547151827 + - -0.0431512893 + - - 1.2739129312 + - -1.2013498317 + - -0.5406935806 + - - 2.1316257687 + - 0.1122892573 + - 0.4642298953 + - - -0.0581845958 + - 1.131264479 + - -0.9514981032 + - - -0.0236508407 + - 1.2539208544 + - 0.8000437194 + - - -1.1483307231 + - -0.8584922225 + - 0.7052802718 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index f7315a2fe6..d39d1663cf 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.263883705090926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6199450506 + - -1.4397367308 + - -0.1019131657 + - - -0.4189085103 + - 0.00902891 + - 0.3187984149 + - - 0.690424339 + - 0.6053674279 + - -0.3411108541 + - - 1.9418543593 + - 0.1174362985 + - 0.0805308607 + - - -1.6253310986 + - 0.8625619177 + - -0.0145458123 + - - -0.7699152097 + - -1.4946623752 + - -1.1819508428 + - - 0.2329447391 + - -2.0646107867 + - 0.1624272388 + - - -1.4995961507 + - -1.8555780741 + - 0.3915059735 + - - -0.2348565805 + - 0.0461544535 + - 1.4032067535 + - - 2.0380011785 + - 0.1617847776 + - 1.1726590288 + - - 2.7026902173 + - 0.7551401501 + - -0.3651491477 + - - 2.119202679 + - -0.9130529852 + - -0.2435350002 + - - -2.5137563586 + - 0.4857657051 + - 0.4932807979 + - - -1.8067484995 + - 0.8453163593 + - -1.090628477 + - - -1.4573789253 + - 1.8950609808 + - 0.2898487223 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index c1722f85c2..ae10084c96 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.629198335500913 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9691475225 + - -1.3458686693 + - 0.0794106004 + - - 1.439129744 + - -0.0548183669 + - -0.5328252535 + - - 0.5626282959 + - 0.7728808852 + - 0.4065877202 + - - 0.1245670731 + - 2.0694932947 + - -0.2641190751 + - - -0.6347634552 + - -0.008930556 + - 0.9534431576 + - - -1.8043925656 + - -0.6403788446 + - -0.2908688 + - - 1.1665889891 + - -2.0505989588 + - 0.3068439166 + - - 2.5058190316 + - -1.1473869462 + - 1.0101388173 + - - 2.6583209314 + - -1.8481102659 + - -0.5999493129 + - - 0.8715355451 + - -0.2750512387 + - -1.4421736745 + - - 2.2800486722 + - 0.5693397623 + - -0.8470315001 + - - 1.1699162536 + - 1.0279245145 + - 1.2851102042 + - - -0.4468070234 + - 2.6981626739 + - 0.4217284911 + - - -0.5039918403 + - 1.8594057807 + - -1.1312224006 + - - 0.9897269648 + - 2.6410530315 + - -0.6038014842 + - - -1.2401329078 + - 0.643285245 + - 1.5847932602 + - - -0.3133841315 + - -0.8408243321 + - 1.5776643924 + - - -1.0316145163 + - -1.6276772786 + - -0.763182806 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 2cc5ca4fd9..872ecffda0 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.001511436826934 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7182076514 + - -0.7826320562 + - 0.0030555215 + - - -0.4581076369 + - 0.003034241 + - -0.3439242103 + - - -0.586181966 + - 1.4536212892 + - 0.1067436123 + - - 0.7662501857 + - -0.6781659944 + - 0.2755507891 + - - 2.0719508222 + - -0.1190638382 + - -0.0524527376 + - - -1.6483443624 + - -1.8180042039 + - -0.3361100814 + - - -2.6027070946 + - -0.3366930289 + - -0.4543650774 + - - -1.8753709199 + - -0.7955803521 + - 1.0852724233 + - - -0.3280547242 + - -0.0118319638 + - -1.4335736397 + - - -1.4604783116 + - 1.9285278414 + - -0.3413531754 + - - -0.6993523555 + - 1.5063587479 + - 1.1937712875 + - - 0.2863559611 + - 2.0468160367 + - -0.1712885525 + - - 0.7705367943 + - -1.731121969 + - -0.019614884 + - - 0.6599394759 + - -0.6667347447 + - 1.365642183 + - - 2.1600110913 + - 0.8305309968 + - 0.2860356676 + - - 2.2112911019 + - -0.0939653713 + - -1.0558012632 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index 05296a5d44..d7ef30e77e 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.75985004035197 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9929138493 + - -1.4548237663 + - -0.0958685222 + - - -0.8761661316 + - 0.000994836 + - 0.3385484375 + - - -2.1599707657 + - 0.7629338179 + - 0.018104124 + - - 0.3047480847 + - 0.7023902156 + - -0.3284955691 + - - 1.949786357 + - 0.0721390689 + - 0.1151550106 + - - -1.8651989854 + - -1.9254242123 + - 0.3599669536 + - - -1.1074282338 + - -1.5228293597 + - -1.182042697 + - - -0.1159744416 + - -2.0342045267 + - 0.1933650777 + - - -0.7095194122 + - 0.0290352487 + - 1.4200027689 + - - -3.0188322608 + - 0.3037957803 + - 0.5096551259 + - - -2.1001248079 + - 1.802829006 + - 0.3447103538 + - - -2.3521992999 + - 0.7590645238 + - -1.0583071429 + - - 0.3305590856 + - 1.7519162496 + - -0.0293298736 + - - 0.1958444558 + - 0.6836302259 + - -1.4148273082 + - - 1.8921081596 + - -1.0710086568 + - -0.579404249 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index 8e040284d6..607da50bbe 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.16460863390674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.6941336447 + - 0.797575427 + - 0.0080754067 + - - -0.4470257918 + - -0.0063050396 + - -0.343029896 + - - -0.5680555888 + - -1.4502511882 + - 0.1299500579 + - - 0.7786853063 + - 0.6625488751 + - 0.2522875547 + - - 1.940333159 + - -0.03839344 + - -0.1772128893 + - - -1.6271327469 + - 1.825272966 + - -0.3542528783 + - - -2.5836955973 + - 0.3439314314 + - -0.4305622099 + - - -1.8405888868 + - 0.8305132459 + - 1.0912673595 + - - -0.3172757001 + - -0.0030541688 + - -1.430440985 + - - 0.3269986208 + - -2.0198688478 + - -0.1146630634 + - - -0.7073973026 + - -1.4844461611 + - 1.2146030293 + - - -1.4269090462 + - -1.939812786 + - -0.332200616 + - - 0.7014029919 + - 0.6483150456 + - 1.3481523935 + - - 0.8205659371 + - 1.7094894206 + - -0.0708849841 + - - 2.7145447718 + - 0.3753989283 + - 0.2129863293 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index b6b09e621e..80fe4cefd4 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.609303910876857 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4562602619 + - -1.5174325929 + - -0.1897890643 + - - -0.4299800972 + - -0.0064432303 + - 0.0282023161 + - - -0.4944381473 + - 0.2375906685 + - 1.4712030964 + - - -1.6476887476 + - 0.6346411254 + - -0.6238678891 + - - 0.8420651001 + - 0.5902169723 + - -0.598263686 + - - 2.0489022166 + - 0.045597127 + - 0.0228297616 + - - -1.3858134846 + - -1.9311960965 + - 0.2003975255 + - - 0.3670418276 + - -2.0001550538 + - 0.3400827729 + - - -0.3795138127 + - -1.7631395587 + - -1.2518820127 + - - 0.4039577994 + - -0.006508038 + - 1.8779405751 + - - -0.6302586008 + - 1.2280543898 + - 1.6473808623 + - - -1.6381166211 + - 1.7192601188 + - -0.4844612681 + - - -2.5609915599 + - 0.2416110439 + - -0.1767430547 + - - -1.6693947211 + - 0.4328828808 + - -1.6963172439 + - - 0.810159399 + - 0.4398758392 + - -1.6863286331 + - - 0.8305898712 + - 1.6690624134 + - -0.4211690971 + - - 2.2770754355 + - -0.8631315525 + - -0.3598429562 + - - 2.8452000217 + - 0.6451753982 + - -0.1449775361 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index 43e719b12d..670abe12d4 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.789219887060238 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7983809694 + - 0.9199675661 + - 1.2665944247 + - - 0.6613293385 + - 0.0812181921 + - 5.51396e-05 + - - -0.913594012 + - -0.8581107708 + - 0.0008322714 + - - -2.1581816728 + - 0.4448817902 + - 0.0002726609 + - - 1.7438102737 + - -0.9964442498 + - -0.0285363247 + - - 0.7738602922 + - 0.9619425947 + - -1.2399589295 + - - 1.7718859018 + - 1.4176371549 + - 1.2768207029 + - - 0.0336440247 + - 1.6957924475 + - 1.3198071587 + - - 0.7189973897 + - 0.2947633601 + - 2.1561251231 + - - -3.122459305 + - -0.0610077712 + - 0.0146563861 + - - -2.1064126166 + - 1.0574738367 + - -0.8980209376 + - - -2.089690903 + - 1.0744561384 + - 0.8857443781 + - - 2.7292456912 + - -0.5253068778 + - -0.0240777754 + - - 1.6718559931 + - -1.6480293081 + - 0.8437021821 + - - 1.6614933712 + - -1.6113393389 + - -0.9260042062 + - - 0.0166577754 + - 1.7468669503 + - -1.2458257257 + - - 1.7520955062 + - 1.4499134949 + - -1.2583290914 + - - 0.6649961574 + - 0.3691568859 + - -2.1484763628 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index 9b645bb894..763940c61b 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.479303483098594 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1191432027 + - -0.8422938759 + - -1.4499261637 + - - -0.2419547842 + - -0.3886815167 + - 0.0034073363 + - - -0.9361973358 + - 1.3124523532 + - -0.0714955813 + - - -1.2089554199 + - -1.3013370384 + - 0.7506665169 + - - 1.1186042806 + - -0.3992688518 + - 0.714306424 + - - 2.2337266164 + - 0.3875486341 + - 0.0400586524 + - - 0.4848251055 + - -0.1536306476 + - -2.0403684206 + - - 0.3524863736 + - -1.8272612837 + - -1.485973996 + - - -1.1031160201 + - -0.916163266 + - -1.9144765362 + - - -1.0705889698 + - 1.4799166319 + - 1.2525034647 + - - -0.8346110974 + - -2.3288400076 + - 0.739282655 + - - -2.1956998472 + - -1.2843153672 + - 0.2884743337 + - - -1.3130683388 + - -0.9921069152 + - 1.7924621856 + - - 1.4219092665 + - -1.4482036813 + - 0.8118592321 + - - 0.9707856165 + - -0.0287355553 + - 1.7330766627 + - - 1.9379396481 + - 1.4240137348 + - -0.1239143053 + - - 2.5061587224 + - -0.045037399 + - -0.9233522 + - - 3.1284719723 + - 0.3853219967 + - 0.6632796296 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index a07640e9e7..89e1add0ea 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.139973963628133 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2520048351 + - -0.8020963904 + - 0.3354482096 + - - -7.30425e-05 + - -0.0050402104 + - -0.016344613 + - - 0.0010145481 + - 0.1954161128 + - -1.4722800647 + - - 0.0038283343 + - 1.3203124476 + - 0.7520588071 + - - 1.246824533 + - -0.8095856312 + - 0.3361647818 + - - -1.2601521894 + - -1.7489389709 + - -0.2047465655 + - - -2.1527013687 + - -0.2459268801 + - 0.0634354439 + - - -1.2941939211 + - -1.0058248133 + - 1.4067499148 + - - -0.8111738434 + - 0.7353434196 + - -1.7519698606 + - - 0.817248107 + - 0.7293878138 + - -1.7515843116 + - - -0.878300506 + - 1.9132562416 + - 0.4994309222 + - - 0.8904998625 + - 1.9069631484 + - 0.5007153366 + - - 0.0025122532 + - 1.1550050349 + - 1.831913445 + - - 1.2501691073 + - -1.7558269973 + - -0.2051072028 + - - 2.1509445279 + - -0.2581704638 + - 0.0658727632 + - - 1.2865961963 + - -1.0147216173 + - 1.407287454 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index f6e9c5894a..577128c1eb 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.760293826989543 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8362638333 + - 0.7223625518 + - 1.2525413765 + - - 0.343287334 + - 0.0056979685 + - 1.44078e-05 + - - -1.4923300309 + - -0.076134733 + - -7.4841e-05 + - - 0.8366260183 + - 0.7180108302 + - -1.2548613451 + - - 0.8125069609 + - -1.4474174006 + - 0.002543515 + - - 0.4878165128 + - 1.7563475639 + - 1.2747351014 + - - 0.4789141289 + - 0.2225434032 + - 2.1525864754 + - - 1.9297301263 + - 0.7334079458 + - 1.2693610035 + - - -1.705956077 + - 1.2478201056 + - -0.0009285692 + - - 0.4796078259 + - 0.2149858937 + - -2.1532488869 + - - 0.4881022189 + - 1.751871847 + - -1.2808560654 + - - 1.9300985425 + - 0.7290378056 + - -1.2713604882 + - - 0.4564137637 + - -1.9744340035 + - 0.8888328505 + - - 1.9042671768 + - -1.4777846745 + - 0.0024342876 + - - 0.4561813965 + - -1.9775638583 + - -0.8817859773 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index 63027ee0dd..a9117d85b7 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.88573121622379 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9978189461 + - 0.0369591817 + - 9.25639e-05 + - - 0.5502847351 + - 0.0167283144 + - -0.0001580661 + - - -0.1908855697 + - 1.1072143724 + - -6.22259e-05 + - - -1.4081022837 + - 0.5940177201 + - 6.76167e-05 + - - -1.3989733686 + - -0.7515824887 + - 7.02322e-05 + - - -0.14279949 + - -1.0986353732 + - -5.88988e-05 + - - 2.3537250106 + - 0.5490554337 + - 0.8905634866 + - - 2.3537848247 + - 0.5537465425 + - -0.8876130057 + - - 2.3341544152 + - -0.9948555685 + - -0.0025694357 + - - -2.3033483729 + - 1.1901184071 + - 0.0001205804 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index b27e0477fc..afc54399e0 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.53219938807784 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3948618967 + - -1.1751977462 + - 0.3377767692 + - - 0.6113668285 + - 0.1293470746 + - 0.4546159602 + - - 1.3008670682 + - 1.2577343089 + - -0.3118595761 + - - -0.7840974412 + - -0.0702016362 + - -0.119144689 + - - -1.8192751912 + - 0.2372895606 + - 0.7089791666 + - - -0.9638248771 + - -0.4734225865 + - -1.2513616665 + - - 0.9215438613 + - -1.9792459135 + - 0.902936199 + - - 1.4451394282 + - -1.4798793416 + - -0.7073991953 + - - 2.4101598883 + - -1.0425396557 + - 0.7139796427 + - - 0.5301112362 + - 0.4095397049 + - 1.5094061 + - - 0.7520663539 + - 2.196866384 + - -0.2255627096 + - - 1.3661963741 + - 0.9969795044 + - -1.3683885032 + - - 2.3099382171 + - 1.414674927 + - 0.0715507707 + - - -1.6713196675 + - 0.6044728776 + - 1.6299433106 + - - -2.7563004496 + - 0.1553932738 + - 0.3532427654 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index 3b8cd2db49..1b40382a25 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.69431358092687 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2659752742 + - 0.1058956058 + - -3.49934e-05 + - - 0.7741224913 + - 0.2177272134 + - 1.18059e-05 + - - -0.2311525092 + - -1.1792151366 + - 2.87572e-05 + - - -1.6638539062 + - -0.2394700596 + - -5.56475e-05 + - - -1.3840053912 + - 1.0892343578 + - -9.7714e-06 + - - 0.0168245923 + - 1.3488859845 + - 3.69736e-05 + - - 2.7075381449 + - 1.101727832 + - 0.0003842442 + - - 2.630023326 + - -0.4240622933 + - -0.881268297 + - - 2.6300510593 + - -0.4248266707 + - 0.8807262663 + - - -2.6298166941 + - -0.7170987379 + - -7.6939e-05 + - - -2.1429371341 + - 1.8579446912 + - -2.8535e-06 + - - 0.449203082 + - 2.3401187529 + - 8.72605e-05 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index 4ba2293c0d..bf758dfeb7 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.59176342942264 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0843491717 + - 1.2620484493 + - -0.1116821227 + - - 0.4014112844 + - 8.7893e-06 + - 0.3946977078 + - - 1.0842537545 + - -1.2620989177 + - -0.1116456629 + - - -1.3842730594 + - 4.25238e-05 + - 0.0172421929 + - - 0.5958761571 + - 2.1565089902 + - 0.2715261607 + - - 1.0527377339 + - 1.2994221191 + - -1.2030419471 + - - 2.1330555112 + - 1.2759108617 + - 0.1945698713 + - - 0.4146222042 + - 2.54441e-05 + - 1.4876123389 + - - 0.5956930136 + - -2.1565171626 + - 0.2715441308 + - - 1.0526763041 + - -1.2994731053 + - -1.2030073378 + - - 2.1329475329 + - -1.2760686152 + - 0.194638514 + - - -1.2493247708 + - -0.0002388383 + - -1.3179363509 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index 9c6de8244e..f34e65e41a 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.18294092993592 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1784425048 + - -0.7940166341 + - 0.1028340493 + - - 0.0016680241 + - 0.0405565916 + - -0.3656915963 + - - -0.0654932393 + - 1.365435173 + - 0.1634093834 + - - 1.3263496925 + - -0.5342842445 + - 0.0894895087 + - - -1.1818822139 + - -0.8575372053 + - 1.1924246152 + - - -2.1241918279 + - -0.3524750438 + - -0.2196470261 + - - -1.1252437792 + - -1.8041929718 + - -0.3066127174 + - - -0.0066049379 + - 0.0905252388 + - -1.4624847684 + - - -0.9070651659 + - 1.7557482753 + - -0.0913857694 + - - 1.4701533179 + - -1.5360667247 + - -0.3168611399 + - - 1.3522740064 + - -0.5914275951 + - 1.1791478662 + - - 2.1490552441 + - 0.0984103646 + - -0.2416478976 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index 6ccb0b1c1b..f49ff81aa0 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 85.86335050596509 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.253817191 + - -4.9532e-06 + - -3.73521e-05 + - - -0.1156175547 + - 2.95326e-05 + - -8.74248e-05 + - - -1.3324832515 + - 6.15559e-05 + - -0.0001342557 + - - 1.8028762972 + - 0.9298563913 + - -2.07304e-05 + - - 1.8028305968 + - -0.9298933411 + - -2.08201e-05 + - - -2.3952063751 + - 9.09833e-05 + - -0.0001810534 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynylidyne.yml b/input/reference_sets/main/2-Propynylidyne.yml index 6427eb277e..c5aaea3753 100644 --- a/input/reference_sets/main/2-Propynylidyne.yml +++ b/input/reference_sets/main/2-Propynylidyne.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p1 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 174.004799226747 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1447465854 + - -0.0010524717 + - 0.0 + - - -0.09083695 + - 0.0001698443 + - 0.0 + - - -1.4221981351 + - 0.0002010303 + - 0.0 + - - 2.2097309984 + - 0.0040895832 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + symbols: + - C + - C + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index 3b6f3b5494..dc8afc3f9d 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.796819912378723 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.8037669211 + - -1.5176975877 + - 0.2245786874 + - - -0.794839241 + - -0.0054230105 + - 0.0109333768 + - - -0.8687830345 + - 0.7100482417 + - 1.3584915527 + - - -2.0019100301 + - 0.3918992922 + - -0.8429760706 + - - 0.4602709301 + - 0.4246691491 + - -0.7622417099 + - - 2.0683448379 + - 0.0798647591 + - 0.0122764108 + - - -1.7380507955 + - -1.8282450825 + - 0.6964819934 + - - 0.0160924792 + - -1.8297390937 + - 0.8730870412 + - - -0.7151027091 + - -2.0502175687 + - -0.7262008338 + - - -0.8906296848 + - 1.7945095436 + - 1.2234567884 + - - -1.7756103915 + - 0.4196334478 + - 1.8929357896 + - - -0.0102744512 + - 0.4620970345 + - 1.9834171242 + - - -2.0162263872 + - 1.4690115064 + - -1.0257116595 + - - -2.9325964678 + - 0.1240426101 + - -0.3389665311 + - - -1.9844315761 + - -0.1162599299 + - -1.8099573856 + - - 0.4498487091 + - 1.5087286386 + - -0.8955593419 + - - 0.4559597231 + - -0.0181046221 + - -1.7591782915 + - - 2.1016739253 + - -1.2342691387 + - -0.2429422852 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index 6a1f52b3c0..bbcc25c13b 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.37035535173624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8877590555 + - -0.55594052 + - 0.0003534396 + - - 0.6916983235 + - 0.3459358288 + - -0.0002410681 + - - 0.7445629762 + - 1.5503361426 + - -0.0004085203 + - - -0.691716373 + - -0.3459845781 + - -0.0002404806 + - - -0.744632296 + - -1.5503804776 + - -0.0004083902 + - - -1.8877020725 + - 0.5559937555 + - 0.0003533599 + - - 1.8550089119 + - -1.2130968872 + - -0.869513464 + - - 2.7943282167 + - 0.0423757316 + - -0.0035359883 + - - 1.8586302572 + - -1.2061531495 + - 0.8756420016 + - - -2.7943701821 + - -0.0421688111 + - -0.0035540801 + - - -1.8584595529 + - 1.2062032633 + - 0.87564082 + - - -1.8548166931 + - 1.213167615 + - -0.8694955097 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 32cdb510c7..0970549e2b 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.5213222670748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0568205109 + - -1.2528095818 + - 0.2171993457 + - - -1.3718196544 + - -0.5784634133 + - -0.1803266935 + - - -1.1710485413 + - 0.8956831736 + - 0.0597570361 + - - 0.10011828 + - 1.2746939704 + - 0.0850023375 + - - 1.2643386671 + - -0.0330477608 + - -0.0920664683 + - - 0.1488108319 + - -2.1585562593 + - -0.3479729203 + - - -0.0517266369 + - -1.4891833523 + - 1.2817544923 + - - -2.205874755 + - -0.9906148669 + - 0.3889685126 + - - -1.5880643269 + - -0.7464735525 + - -1.2419085134 + - - -1.9970811672 + - 1.5902807382 + - 0.1280112584 + - - 0.4619399398 + - 2.2886865724 + - 0.1744185082 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index 0fab6ad3c5..29699baa5f 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.95060633293871 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9727823989 + - -1.1824995118 + - 0.8500237306 + - - -0.7000435535 + - -0.3216315034 + - -0.3819567139 + - - -1.8024936072 + - 0.7213527045 + - -0.5478562049 + - - 0.7000386451 + - 0.321630151 + - -0.3819522096 + - - 1.8024962439 + - -0.7213447037 + - -0.5478574565 + - - 0.9727769215 + - 1.1824906603 + - 0.8500327413 + - - -1.9294876521 + - -1.6979644867 + - 0.7484922497 + - - -0.2045931742 + - -1.9415279356 + - 1.0025886191 + - - -1.0270749784 + - -0.57026352 + - 1.7527901077 + - - -0.7342496397 + - -0.9776686456 + - -1.2598590591 + - - -1.8624353843 + - 1.3776402134 + - 0.3229814113 + - - -2.7763145899 + - 0.2412985629 + - -0.6607151702 + - - -1.6304272221 + - 1.3448701215 + - -1.4275889071 + - - 0.7342587296 + - 0.9776736797 + - -1.2598504601 + - - 1.8625582632 + - -1.3775531717 + - 0.3230313438 + - - 2.7762862778 + - -0.2412617748 + - -0.6608590108 + - - 1.6303696292 + - -1.3449457022 + - -1.4275191852 + - - 1.026571932 + - 0.5703128861 + - 1.7528686709 + - - 0.2048605549 + - 1.9418515707 + - 1.0023176866 + - - 1.9297237482 + - 1.6975514215 + - 0.7487183809 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index 1dde750e61..eff2ad071b 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.04123780435862 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0047010314 + - -1.3418112046 + - 0.0001442265 + - - -1.2401763169 + - -1.32439e-05 + - -9.92132e-05 + - - -0.0047446278 + - 1.3418036641 + - 0.0001434279 + - - 1.3305490477 + - 0.6611614652 + - -8.48166e-05 + - - 1.3305737832 + - -0.6611299231 + - -8.73579e-05 + - - -0.1354855074 + - -1.9706510103 + - -0.881881141 + - - -0.1353250184 + - -1.9702467941 + - 0.8824883659 + - - -0.1353731305 + - 1.9702435515 + - 0.88248441 + - - -0.1355276443 + - 1.9706418077 + - -0.8818840662 + - - 2.2372070266 + - 1.2535766884 + - -0.0001546572 + - - 2.237262314 + - -1.2534963498 + - -0.0001583798 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 01bdb3015d..2bfd2bf764 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.23743289581339 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4277244663 + - 1.1681458595 + - 0.1745413703 + - - 0.9746703922 + - 0.9922182538 + - -0.236153102 + - - 0.6094568786 + - -0.7699455117 + - -0.3909789185 + - - 0.7293765471 + - -1.34999496 + - 0.9744003048 + - - -1.1753181018 + - -0.6175067996 + - -0.737075903 + - - -1.9346399612 + - 0.0003702246 + - 0.3879982126 + - - -2.6902136551 + - 1.0815673582 + - 0.2645919592 + - - 2.6575959055 + - 2.2252213229 + - 0.3071369507 + - - 3.1053165375 + - 0.7645283055 + - -0.5790942747 + - - 2.6175101452 + - 0.6542659879 + - 1.116231811 + - - 0.7629802422 + - 1.4460634038 + - -1.2076509787 + - - 0.2904344971 + - 1.4038144462 + - 0.5064937976 + - - -1.4894903272 + - -1.649872559 + - -0.9055901717 + - - -1.283201037 + - -0.0641373841 + - -1.6723222269 + - - -1.8275410777 + - -0.4896600363 + - 1.3494770229 + - - -2.8065911571 + - 1.587921578 + - -0.6873693228 + - - -3.2266750063 + - 1.4921734238 + - 1.1097324281 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index e3e6b4fdbc..8f3e358898 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.790588348193566 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3920132479 + - -1.4192561459 + - -0.3145925176 + - - -1.1508506062 + - -0.0390088865 + - 0.2901354896 + - - -2.475965002 + - 0.6744270804 + - 0.5394257818 + - - -0.254590644 + - 0.8281746983 + - -0.5930087547 + - - 1.110325728 + - 0.2399324522 + - -0.9268166242 + - - 2.1955960765 + - -0.0477390764 + - 0.5040772864 + - - -2.0730888191 + - -2.0011338377 + - 0.3084520503 + - - -0.4702611924 + - -1.9948330089 + - -0.4175200539 + - - -1.8431224667 + - -1.3307218689 + - -1.3072025126 + - - -0.6495459983 + - -0.1653587638 + - 1.2553873587 + - - -3.1147827642 + - 0.0981936209 + - 1.2105590673 + - - -3.0192090529 + - 0.8147622191 + - -0.3991820731 + - - -2.3183986507 + - 1.6582646806 + - 0.9850168654 + - - -0.7778875339 + - 1.0197266279 + - -1.5382375883 + - - -0.1109715266 + - 1.7976570824 + - -0.1083150082 + - - 1.0237990526 + - -0.6851377835 + - -1.4947354804 + - - 1.6716596222 + - 0.9376916806 + - -1.5487702075 + - - 1.5308347382 + - -1.0909006171 + - 1.0184507495 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index f17abc04f0..bab2e63703 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.290074660545198 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1670815726 + - 1.605319648 + - 0.4194248105 + - - 0.4406924887 + - 0.2783374522 + - 0.590888089 + - - 1.3241965535 + - -1.0672915705 + - -0.2754322726 + - - -1.057620424 + - 0.3605527568 + - 0.256439036 + - - -1.3345907145 + - 0.6442457483 + - -1.216194055 + - - -1.8036239898 + - -0.8886032944 + - 0.7108933721 + - - 1.2070139109 + - 1.9030479754 + - -0.6295224445 + - - 0.6522861227 + - 2.393721708 + - 0.9737971393 + - - 2.1910189618 + - 1.535301588 + - 0.7836003557 + - - 0.5225739622 + - -0.0256260749 + - 1.6385199432 + - - 1.4333713194 + - -0.4472413669 + - -1.4590611925 + - - -1.4336409572 + - 1.2098343637 + - 0.8406148315 + - - -1.014326939 + - -0.1955966208 + - -1.8362199805 + - - -2.4045746809 + - 0.783218616 + - -1.3781561264 + - - -0.8287501438 + - 1.5445680012 + - -1.5678521472 + - - -2.8765081451 + - -0.7788746975 + - 0.5443578189 + - - -1.6452291973 + - -1.0821125549 + - 1.7741565996 + - - -1.462012668 + - -1.7626896735 + - 0.153974049 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index d74c9590b5..6cd485cac0 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.01947095988663 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9413788724 + - -0.5153730706 + - 0.443306577 + - - 0.7441852979 + - 0.2598427145 + - -0.0508825674 + - - -0.6218713057 + - -0.2320774937 + - 0.4037134263 + - - -1.0671903005 + - -1.3493557243 + - -0.5485505045 + - - -1.6399009892 + - 0.8980670058 + - 0.4384608947 + - - 0.8650623765 + - 1.2156317057 + - -0.7797821074 + - - 2.8233686289 + - -0.255591429 + - -0.1362694812 + - - 1.761331437 + - -1.5905451892 + - 0.4041936842 + - - 2.1121306205 + - -0.2562368575 + - 1.4914856959 + - - -0.5029854823 + - -0.6614241321 + - 1.4041001811 + - - -0.3471402151 + - -2.1678493629 + - -0.5907920121 + - - -2.0235813301 + - -1.7606448126 + - -0.2243064328 + - - -1.191578757 + - -0.9514752077 + - -1.5571405382 + - - -1.7472346045 + - 1.3399214179 + - -0.5517492569 + - - -1.3324616117 + - 1.6900120492 + - 1.1217377187 + - - -2.6119571478 + - 0.5221592882 + - 0.7607103431 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index cae8e623c5..f7bf715b6e 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.798253394164389 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.572589757 + - -0.0278115847 + - 0.0002443998 + - - 1.2625202469 + - 0.7438873991 + - -0.0003706331 + - - -1.0149e-06 + - -0.0812326219 + - -5.85692e-05 + - - -1.2625193889 + - 0.7438901089 + - 0.000269006 + - - -2.5725883692 + - -0.0278105397 + - -6.07279e-05 + - - -2.4764e-06 + - -1.4089927916 + - -6.36812e-05 + - - 2.6591208267 + - -0.6643191305 + - -0.8815379026 + - - 3.4192086315 + - 0.6590181659 + - 5.1806e-05 + - - 2.6587592884 + - -0.6634249708 + - 0.882709491 + - - 1.2291196825 + - 1.4108083302 + - 0.8684433691 + - - 1.2293289793 + - 1.4097794525 + - -0.8699854997 + - - -1.229222946 + - 1.4106833711 + - -0.8686477161 + - - -1.2292200429 + - 1.4099083505 + - 0.8697821467 + - - -2.6589383827 + - -0.6634785772 + - -0.8824680445 + - - -2.658936065 + - -0.6642644105 + - 0.8817787394 + - - -3.4192094519 + - 0.6590164077 + - 0.0002614109 + - - 0.9199554064 + - -1.9776512477 + - -0.0002414542 + - - -0.9199584532 + - -1.9776555615 + - 9.48878e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 5c048f35d2..9945d7bced 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.736828146675542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1225843544 + - 0.0257209877 + - 3.22163e-05 + - - 0.6318236957 + - 0.0252371512 + - -6.83459e-05 + - - -0.025793687 + - -1.0992797029 + - -5.2628e-05 + - - -1.3699015445 + - -0.7631426368 + - 3.54649e-05 + - - -1.4769771835 + - 0.5685109247 + - 3.35636e-05 + - - -0.2567671654 + - 1.1414225355 + - -2.61737e-05 + - - 2.5070682515 + - 0.5422971978 + - -0.8797030674 + - - 2.5069067462 + - 0.5382255936 + - 0.8822315601 + - - 2.4933119385 + - -0.9968238464 + - -0.0022403292 + - - -2.4795866959 + - 0.9622602712 + - 5.10874e-05 + - - -0.0119142821 + - 2.1887902045 + - -8.21369e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index add825e52f..6e099d9ee9 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.57782757282904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4642792909 + - -0.1941909343 + - -2.8924e-06 + - - 0.9743703277 + - -0.0273650237 + - 4.4199e-06 + - - 0.0762778018 + - -1.0510972077 + - 3.5063e-06 + - - -1.5434111741 + - -0.4960050803 + - -1.733e-06 + - - -1.0381082848 + - 1.1368424776 + - -1.0772e-06 + - - 0.3169602164 + - 1.2404036539 + - 1.9652e-06 + - - 2.742269533 + - -1.2473885989 + - 0.0001246731 + - - 2.9108844404 + - 0.2729329389 + - 0.8794691644 + - - 2.9108505372 + - 0.2727082289 + - -0.8796123722 + - - 0.2902753063 + - -2.1083888822 + - 6.5799e-06 + - - -1.7646338305 + - 1.9329101167 + - -6.992e-07 + - - 0.842256687 + - 2.1857496868 + - 4.8522e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index b9412a7bbf..292b139f61 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.939631009571883 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.4821267307 + - -1.2284112614 + - 0.3002418216 + - - -0.8824227983 + - -1.0091642509 + - -0.3262932009 + - - -1.4343243668 + - 0.3416543397 + - 0.1236054601 + - - -0.3385546941 + - 1.3691165243 + - 0.0657564125 + - - 0.9387543321 + - 1.0332584183 + - -0.082310268 + - - 1.4206582604 + - -0.2383377093 + - -0.1200065628 + - - 0.4050028476 + - -1.1871985697 + - 1.3931753245 + - - 0.9164619334 + - -2.1847664199 + - 0.0157112022 + - - -0.7739513207 + - -1.0261252221 + - -1.4135529773 + - - -1.5486377905 + - -1.8273330052 + - -0.0479567433 + - - -2.2642513145 + - 0.6456510214 + - -0.51811385 + - - -1.8423806368 + - 0.2670181997 + - 1.1367119163 + - - -0.5842816926 + - 2.4218454489 + - 0.1025826554 + - - 1.7332966688 + - 1.7588876011 + - -0.1945063765 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index a6fcb02300..3febaed679 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {6,S} 10 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.27157346724983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2122937382 + - -0.1862646856 + - 0.0 + - - 1.0463832848 + - -0.0056896068 + - 0.0 + - - 0.053619757 + - 1.1502014112 + - 0.0 + - - 0.0417392733 + - -0.9643401547 + - 0.0 + - - -0.9524754296 + - 0.0317174201 + - 0.0 + - - -2.2519301479 + - -0.1554716414 + - 0.0 + - - 0.0897159318 + - 1.7686373948 + - -0.894022622 + - - 0.0897159318 + - 1.7686373948 + - 0.894022622 + - - -2.9164437683 + - 0.6950545638 + - 0.0 + - - -2.6688376616 + - -1.152034722 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index d4733c9b08..fbc204afd1 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.406696637934875 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4307435062 + - -0.1665889805 + - -2.56236e-05 + - - 0.9427207919 + - -0.0375787237 + - 4.40876e-05 + - - 0.04576767 + - -1.0592281087 + - 3.43547e-05 + - - -1.5520865395 + - -0.4463548212 + - -1.86722e-05 + - - -0.9117529681 + - 1.1442646193 + - -4.8115e-06 + - - 0.3804143231 + - 1.2194599789 + - 2.26708e-05 + - - 2.7353163414 + - -1.2118953621 + - 0.00098856 + - - 2.8529605897 + - 0.3223970841 + - 0.8783540185 + - - 2.8527444222 + - 0.3205812427 + - -0.8795290339 + - - 0.2469934116 + - -2.11762323 + - 4.57306e-05 + - - -1.5624043943 + - 2.0067847127 + - -7.2588e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 3f2f32a13e..d5750ebd9b 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.38425905938642 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.2226913741 + - -0.1508237563 + - 0.0 + - - 2.0796656915 + - -0.0439055976 + - 0.0 + - - 0.647573186 + - 0.0456476067 + - 0.0 + - - -0.1780404517 + - -1.038072169 + - 0.0 + - - -1.7961346259 + - -0.5125940523 + - 0.0 + - - -1.250028904 + - 1.117304444 + - 0.0 + - - 0.0337600058 + - 1.273016426 + - 0.0 + - - 0.0987523163 + - -2.0787149326 + - 0.0 + - - -1.9507750913 + - 1.9390253764 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index 9db6dbcad9..6da670bdc8 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.203270876734898 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1492567652 + - 0.0070917091 + - -0.0064258622 + - - 0.6675963108 + - 0.1089248985 + - -0.000426668 + - - -0.017885514 + - 1.1703896428 + - -0.0256108522 + - - -1.4266386911 + - 0.7657289157 + - 0.0293116135 + - - -1.3912276337 + - -0.7712127438 + - -0.0402575146 + - - 0.013067978 + - -1.0856730105 + - 0.0436247963 + - - 2.4799508135 + - -0.565602671 + - -0.8729348721 + - - 2.582270847 + - 1.0021679861 + - -0.0341631709 + - - 2.4881039941 + - -0.5191605708 + - 0.8861832005 + - - -1.8729815432 + - 1.1324262727 + - 0.9551945466 + - - -1.9777199567 + - 1.2087655281 + - -0.7997234372 + - - -1.7711541623 + - -1.1659419474 + - -0.9827886759 + - - -1.9017357259 + - -1.2631946903 + - 0.7853005915 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index c797591854..793b8e16ea 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.808513360533512 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0959912043 + - 0.0141399008 + - 6.07949e-05 + - - 0.615276598 + - 0.1109005785 + - -0.0001090644 + - - -0.2545012839 + - 1.1482347389 + - -5.39553e-05 + - - -1.524593283 + - 0.513582435 + - 6.94414e-05 + - - -1.424563217 + - -0.7822188704 + - 3.94399e-05 + - - -0.0638508041 + - -1.0456639621 + - -6.46748e-05 + - - 2.4445630991 + - -0.5275044566 + - -0.8794665851 + - - 2.4448611698 + - -0.5206885488 + - 0.8836618872 + - - 2.534726968 + - 1.0092088597 + - -0.0037994402 + - - -0.0275401105 + - 2.1992562179 + - -9.34454e-05 + - - -2.5069015875 + - 0.9594257982 + - 0.0001356036 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index 50ed06c7f2..fd91ee17da 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.36212168573917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1633561962 + - -0.1480308398 + - -2.18723e-05 + - - -0.232650515 + - 0.3978822253 + - -2.85204e-05 + - - -1.2272836619 + - -0.2769435423 + - 5.9295e-06 + - - 1.6971694852 + - 0.2228500526 + - 0.8779056017 + - - 1.6981317855 + - 0.2247741532 + - -0.8765300683 + - - 1.1505321145 + - -1.2353705947 + - -0.0011415726 + - - -0.3117981776 + - 1.5041864142 + - 2.09591e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index cbbaa75622..d76f44e9ce 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.4262652151341586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8314697857 + - -0.0931749342 + - 6.9858e-06 + - - 0.415722244 + - 0.37238931 + - -2.08967e-05 + - - -0.527353436 + - -0.469121319 + - -1.84543e-05 + - - -1.7719870033 + - 0.168816158 + - 1.08309e-05 + - - 2.3577552734 + - 0.2828184373 + - 0.8791388633 + - - 2.3580790471 + - 0.2836177905 + - -0.8785834037 + - - 1.8704017162 + - -1.1805530859 + - -0.0004648127 + - - 0.189847132 + - 1.4389502954 + - -4.0523e-06 + - - -2.3918652684 + - -0.5667997226 + - 3.94031e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index 8fbb5b6218..109096be1f 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -99.53563293159014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3895690603 + - -0.1221765449 + - -0.0001943063 + - - -0.0886160311 + - 0.1256460216 + - -0.000570993 + - - -0.6264273725 + - 1.1997582044 + - 8.17652e-05 + - - 1.9168331797 + - 0.8258487122 + - -0.0183334905 + - - 1.6637012846 + - -0.6885271163 + - 0.8894487011 + - - 1.6608782773 + - -0.7228323045 + - -0.8676619224 + - - -0.7887315822 + - -1.030992069 + - -0.00013228 + - - -1.725859279 + - -0.7854352349 + - 0.0015426256 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 88436282b4..436b1bd6bd 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.686308507124686 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2833604571 + - -0.610814849 + - -0.0016921747 + - - -3.4987e-06 + - 0.1845486109 + - -6.81906e-05 + - - 2.24882e-05 + - 1.3918699601 + - 1.29587e-05 + - - -1.2833840526 + - -0.610779009 + - 0.0016655549 + - - 2.1353112248 + - 0.0566567975 + - -0.0983428219 + - - 1.3636080623 + - -1.1754973452 + - 0.9298362784 + - - 1.2802703464 + - -1.3375175933 + - -0.8160957821 + - - -1.3628633763 + - -1.1771755614 + - -0.928875847 + - - -2.1354093369 + - 0.0568506119 + - 0.0965396128 + - - -1.2809342607 + - -1.3360051075 + - 0.8174037524 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 6370c21372..fb599dfa41 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.078456286416074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3510696016 + - -0.3579670001 + - -2.9528e-05 + - - -0.0830763857 + - 0.1198024537 + - -0.0001157336 + - - -0.3601097225 + - 1.3158420001 + - -2.379e-06 + - - -1.1287692773 + - -0.8657293051 + - 4.611e-06 + - - 2.0192022658 + - 0.4987363182 + - -0.004417468 + - - 1.5453998047 + - -0.9780353579 + - -0.8769022754 + - - 1.5473041627 + - -0.970034517 + - 0.8820686264 + - - -2.1551829283 + - -0.5292029803 + - 0.0003489683 + - - -0.9111891568 + - -1.9248363554 + - -0.000234916 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index ed8d1eb1da..10ac38603c 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.11792610335341 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3158069044 + - -0.9928961839 + - 7.45157e-05 + - - 0.4694065836 + - 0.2406599847 + - 0.0001738821 + - - 0.8273763156 + - 1.3649175973 + - -4.44606e-05 + - - -1.2854747323 + - -0.1479961468 + - -7.3867e-06 + - - 1.0824446778 + - -1.5881240173 + - -0.8818446864 + - - 2.3646420609 + - -0.7079140732 + - 0.0047286117 + - - 1.0756922572 + - -1.5939509957 + - 0.8761069464 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index bc42df2474..4aff6712cb 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.839873601479356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1647236343 + - -0.0982583775 + - 1.8977e-06 + - - -0.2472651951 + - 0.4321836987 + - 3.81e-06 + - - -1.2538437061 + - -0.174105128 + - -8.602e-07 + - - 1.6785343483 + - 0.2895026399 + - -0.8783372227 + - - 1.1688260985 + - -1.189918213 + - 0.0001213027 + - - 1.6786385671 + - 0.2897046704 + - 0.8781885552 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 2d21d60c53..72de50fba5 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.62617268987882 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 3.3443e-06 + - 0.597758051 + - - -0.0 + - -3.3443e-06 + - -0.597758051 + - - -1.0e-10 + - -7.2204e-06 + - 1.6611893439 + - - 1.0e-10 + - 7.2204e-06 + - -1.6611893439 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index 05c9255f3c..9c047119be 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -27,6 +27,150 @@ adjacency_list: | 25 H u0 p0 c0 {10,S} 26 H u0 p0 c0 {10,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.08427068382793 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9238364201 + - 0.6247407366 + - 1.3717405972 + - - 0.4023352875 + - 1.2020758465 + - 0.8653163642 + - - 1.4888792703 + - 0.1244140634 + - 0.9456426131 + - - 1.089911566 + - -1.0774100034 + - 0.0826558573 + - - -0.2378783635 + - -1.649234067 + - 0.5910851003 + - - -1.3285000619 + - -0.5756832378 + - 0.509608987 + - - -1.4890024984 + - -0.1241100439 + - -0.9456358856 + - - -0.1638741242 + - 0.4509370371 + - -1.4577059334 + - - 0.2379656444 + - 1.6492387707 + - -0.5910647534 + - - 0.9239380459 + - -0.6251156669 + - -1.3716965794 + - - -1.7039927857 + - 1.3916772295 + - 1.3340003938 + - - -0.8229032605 + - 0.3170906343 + - 2.4173905 + - - 0.6891369173 + - 2.0583734516 + - 1.4819399916 + - - 1.6267145444 + - -0.191241488 + - 1.9846383079 + - - 2.4451532162 + - 0.5308543106 + - 0.6012113437 + - - 1.8664024684 + - -1.845109178 + - 0.1416448964 + - - -0.5243124398 + - -2.519037047 + - -0.0086168467 + - - -0.1261239052 + - -1.99112226 + - 1.6249201605 + - - -2.2749192923 + - -0.9856599185 + - 0.8730354748 + - - -1.7955272247 + - -0.9703981053 + - -1.568457116 + - - -2.2767572077 + - 0.6325714135 + - -1.0170004169 + - - -0.2806447505 + - 0.7723911304 + - -2.4963408799 + - - -0.524540027 + - 2.4316831607 + - -0.6583316494 + - - 1.1758936214 + - 2.0779071288 + - -0.9581368101 + - - 0.6550040828 + - -1.4794507929 + - -2.0009654113 + - - 1.8717859653 + - -0.2296502818 + - -1.7506101427 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 5986c74b63..1b9629738f 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.79693605480145 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.624e-07 + - -1.829e-07 + - 1.3001794078 + - - 3.1791e-06 + - 2.5926e-06 + - 6.7e-09 + - - -2.966e-07 + - -6.324e-07 + - -1.3001793955 + - - 0.9285438195 + - -0.0 + - 1.8566360397 + - - -0.9285518216 + - -4.1375e-06 + - 1.8566255608 + - - -2.205e-07 + - -0.9285510353 + - -1.8566265804 + - - -4.4979e-06 + - 0.9285445086 + - -1.8566351338 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index bc2a9e1002..dac94755ed 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.5244207368975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2184530511 + - 0.0 + - 0.1968885009 + - - 0.0 + - 0.0 + - -0.4463600507 + - - -1.2184530511 + - -1.89e-08 + - 0.1968885009 + - - 1.2733676725 + - 0.0 + - 1.2780953597 + - - 2.1473381663 + - 0.0 + - -0.3542461414 + - - 0.0 + - 0.0 + - -1.5321994746 + - - -2.1473381663 + - 2.619e-07 + - -0.3542461414 + - - -1.2733676725 + - -2.094e-07 + - 1.2780953597 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index c9d896f4c8..d15377cc36 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.13080993814173 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1412772202 + - - -0.8041943049 + - -0.0 + - -0.4944702708 + - - 0.8041943049 + - 0.0 + - -0.4944702708 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index 1ef0e8bd50..6f055123af 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.764065944019215 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7252541279 + - 0.0695045682 + - 0.0 + - - 0.6532017699 + - -0.090956344 + - 0.0 + - - -1.2421913338 + - -0.0989357727 + - 0.9315507448 + - - -1.2421913338 + - -0.0989357727 + - -0.9315507448 + - - 1.1317473038 + - 0.2087684883 + - -0.8343420245 + - - 1.1317473038 + - 0.2087684883 + - 0.8343420245 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index 4ec9c64887..ee66aa49ee 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 180.0197052778036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6721138574 + - - 0.0 + - 0.0 + - -0.5977604391 + - - 0.9421579054 + - 0.0 + - 1.2078466247 + - - -0.9421579054 + - -4.59e-08 + - 1.2078466247 + - - -0.8654154089 + - 0.0 + - -1.1320265498 + - - 0.8654154089 + - -6.05e-08 + - -1.1320265498 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index dce1b92fbd..d58fac93a2 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.915556257727369 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.49741e-05 + - 3.0676e-05 + - -0.1128768872 + - - 0.1717456763 + - -0.9245787457 + - 0.2633179809 + - - 0.7150671173 + - 0.6108431531 + - 0.2633953695 + - - -0.8867079749 + - 0.3135208607 + - 0.2634248597 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index f6e6d026c7..07f594cb84 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 151.14595262793554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 9.1337e-06 + - -4.07975e-05 + - 3.42847e-05 + - - 0.7696641706 + - -0.6748829163 + - -0.0120518323 + - - 0.3256316032 + - 0.8811242048 + - 0.4064760534 + - - -0.3242986519 + - 0.1649800647 + - -0.956651205 + - - -0.7710610579 + - -0.3709357707 + - 0.5619869908 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index 98a5a8f153..c6b61196fc 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.316377369974266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.325210123 + - 2.48282e-05 + - 0.0744606366 + - - -0.9300634138 + - 6.4431e-06 + - 0.010298761 + - - -0.2199976225 + - -1.2003380108 + - 0.0065834819 + - - 1.1649945108 + - -1.1952748123 + - -0.0038491878 + - - 1.8702735899 + - -7.7246e-06 + - -0.0093539474 + - - 1.1650048175 + - 1.1952673482 + - -0.003843332 + - - -0.219985687 + - 1.2003455381 + - 0.0065967961 + - - -2.7651358413 + - 0.8338916945 + - -0.2803669448 + - - -2.765129928 + - -0.8340428729 + - -0.2799015799 + - - -0.7611967391 + - -2.1395654582 + - 0.0167252217 + - - 1.6979223806 + - -2.137851114 + - -0.0077725493 + - - 2.9518896234 + - -1.25757e-05 + - -0.0175469951 + - - 1.6979424614 + - 2.1378382954 + - -0.0077452158 + - - -0.761178266 + - 2.1395755433 + - 0.0167881768 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index f0f9ee0cff..dd3b5e0920 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.3400808670897 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.745085574 + - -0.3279475169 + - 0.0003857131 + - - 1.7513132051 + - 0.6774248241 + - -0.0003604182 + - - 0.4505041413 + - 0.2761522751 + - -0.0002138113 + - - 0.0414341758 + - -1.0516073324 + - -0.000229136 + - - -1.3193416135 + - -1.3450552264 + - -5.62966e-05 + - - -2.265960291 + - -0.3371699061 + - 0.0001530983 + - - -1.8441899267 + - 0.9891786987 + - 0.0001553142 + - - -0.4981621755 + - 1.2976283013 + - -3.85994e-05 + - - 3.699657414 + - 0.1909552967 + - 0.0004770431 + - - 2.6757992119 + - -0.9565666442 + - 0.8922382841 + - - 2.6764376067 + - -0.957375659 + - -0.8909427748 + - - 0.7602800967 + - -1.8577649664 + - -0.0003872943 + - - -1.6328349551 + - -2.3814865533 + - -7.89965e-05 + - - -3.320790151 + - -0.5768744027 + - 0.0003214469 + - - -2.5729362295 + - 1.7896792862 + - 0.0003348748 + - - -0.1523379413 + - 2.3229592901 + - -1.69304e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index 6a2f7aab47..d3696e7e29 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.98733690126529 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1435451957 + - - -0.7974709983 + - -0.0 + - -0.5024081849 + - - 0.7974709983 + - 0.0 + - -0.5024081849 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index 9ad5f0b926..86d22663e7 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.6079680692267277 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2043967139 + - 0.2432026821 + - 0.0 + - - 1.3237828975 + - 1.320728374 + - 0.0 + - - -0.0410373964 + - 1.0977547723 + - 0.0 + - - -0.5268398654 + - -0.2073409718 + - 0.0 + - - 0.3542268568 + - -1.2814747954 + - 0.0 + - - 1.7232168717 + - -1.0575988431 + - 0.0 + - - -1.9860041061 + - -0.4648366271 + - 0.0 + - - -2.8311541888 + - 0.3935029343 + - 0.0 + - - 3.2721838253 + - 0.422083728 + - 0.0 + - - 1.7088450719 + - 2.3320769045 + - 0.0 + - - -0.7484063599 + - 1.9167368255 + - 0.0 + - - -0.0370479938 + - -2.2927677022 + - 0.0 + - - 2.4119187454 + - -1.8919670666 + - 0.0 + - - -2.2687116103 + - -1.5367937094 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index 74d2b9e91a..5b0eef96eb 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.108238673941948 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1064983175 + - -1.3840764259 + - -0.0002512383 + - - -1.1451514841 + - -0.7842096748 + - -0.0001692298 + - - -1.2516380517 + - 0.5995946759 + - -0.0001016588 + - - -0.106075863 + - 1.3834257734 + - -0.0001163736 + - - 1.1455739639 + - 0.7835589097 + - -0.0001984241 + - - 1.2520605777 + - -0.6002452013 + - -0.0002659351 + - - 0.189398676 + - -2.46360599 + - -0.0003035641 + - - -2.0381395669 + - -1.3960832211 + - -0.0001579315 + - - -2.2276772117 + - 1.067876463 + - -3.79547e-05 + - - -0.188977309 + - 2.462955344 + - -6.40404e-05 + - - 2.0385622319 + - 1.395432237 + - -0.0002098268 + - - 2.2280990853 + - -1.0685281768 + - -0.0003295402 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index d5a9dbc987..db943190e3 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.97357882409953 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2727269911 + - -0.0830858969 + - -7.23133e-05 + - - 0.50562284 + - -0.0001116833 + - 1.45376e-05 + - - -0.1915962198 + - 1.2030984746 + - -2.77485e-05 + - - -1.5780294136 + - 1.2007131565 + - -1.60466e-05 + - - -2.2804775725 + - 0.0046572811 + - -6.3522e-06 + - - -1.5829233938 + - -1.1947159712 + - 1.46363e-05 + - - -0.1972332827 + - -1.2012704902 + - 4.55798e-05 + - - 2.4891305189 + - 1.2376563281 + - 0.0009897552 + - - 0.3461606456 + - 2.142830126 + - -8.47642e-05 + - - -2.1107108994 + - 2.1430693308 + - -3.34832e-05 + - - -3.3623949075 + - 0.0071698401 + - -1.08207e-05 + - - -2.1194529319 + - -2.1347894892 + - 3.43144e-05 + - - 0.3414579719 + - -2.1407863902 + - 0.0001143729 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 28c9a9ffd7..c49ea73088 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -16,6 +16,90 @@ adjacency_list: | 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.01437311369228 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8267925952 + - -0.0005433905 + - 0.0010043358 + - - 1.126500002 + - 1.204596866 + - 0.0008124843 + - - -0.2511967141 + - 1.2108128034 + - 0.0006842787 + - - -0.9869657491 + - -0.0003294527 + - 0.0007444536 + - - -0.2513732874 + - -1.2115808947 + - 0.0009400581 + - - 1.1263218294 + - -1.2055801801 + - 0.0010672313 + - - -2.3877413727 + - -0.0002624826 + - 0.0006143087 + - - 2.9088391262 + - -0.0006243028 + - 0.001104017 + - - 1.6685115931 + - 2.1417560871 + - 0.0007624156 + - - -0.7924749255 + - 2.1492139398 + - 0.000533887 + - - -0.7927996986 + - -2.1498965469 + - 0.0009901314 + - - 1.6681857974 + - -2.1428247638 + - 0.0012167172 + - - -2.9431764325 + - -0.9272206071 + - 0.0006570269 + - - -2.9431451734 + - 0.9267134763 + - 0.0004695179 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 39a9e0e86b..c8311b8876 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.67011343758525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.869538852 + - -1.64311e-05 + - 2.5363e-06 + - - 1.1328657269 + - 1.1917855197 + - 2.053e-07 + - - -0.2423827743 + - 1.2063951492 + - -2.6868e-06 + - - -1.0349240267 + - 2.3309e-05 + - -1.4172e-06 + - - -0.2424011499 + - -1.2063610685 + - -2.6865e-06 + - - 1.1328426844 + - -1.1918077941 + - 2.037e-07 + - - -2.4150684769 + - -5.1539e-06 + - 1.0869e-06 + - - 2.9525606116 + - -2.70786e-05 + - 5.1223e-06 + - - 1.6614119748 + - 2.1429057346 + - 6.644e-07 + - - -0.764909059 + - 2.1592243619 + - -4.2896e-06 + - - -0.7649616793 + - -2.1591706644 + - -4.4676e-06 + - - 1.6613548745 + - -2.1429475202 + - 6.539e-07 + - - -2.9741862561 + - 0.9287730278 + - 9.21e-06 + - - -2.9740954798 + - -0.9288390433 + - 9.6555e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index cd50d11382..831f148224 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.0679319052112 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.321775784 + - -0.7404700639 + - 0.0 + - - 0.3155869124 + - -1.0372e-06 + - -1.1300790012 + - - -0.3217706212 + - 0.7404729343 + - 0.0 + - - 0.3155869124 + - -1.0372e-06 + - 1.1300790012 + - - -1.1515043965 + - -1.4246035724 + - 0.0 + - - 1.4010307468 + - -6.3239e-06 + - -1.2138525401 + - - -0.2124125732 + - 1.1884e-06 + - -2.0768513308 + - - -1.151496422 + - 1.4246094067 + - 0.0 + - - 1.4010307468 + - -6.3239e-06 + - 1.2138525401 + - - -0.2124125732 + - 1.1884e-06 + - 2.0768513308 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index ff384ddbcf..a8bfdc35d5 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.34167177646139 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9866897153 + - 0.2166459128 + - 0.8438442579 + - - -1.5144001505 + - -0.1474951114 + - -0.5580213976 + - - -0.151646205 + - -0.8292433863 + - -0.5512953806 + - - 0.9564934638 + - 0.1166801551 + - -0.1216646788 + - - 1.9916469241 + - -0.4609815698 + - 0.5474613142 + - - 0.9384865519 + - 1.304661557 + - -0.3741412243 + - - -1.2898228023 + - 0.9083472264 + - 1.3194855992 + - - -2.9644792433 + - 0.698189138 + - 0.8181476762 + - - -2.0694447062 + - -0.6716839066 + - 1.4750916827 + - - -1.4462716667 + - 0.7511448134 + - -1.1708166133 + - - -2.2378527394 + - -0.812938486 + - -1.0353973362 + - - -0.1644762549 + - -1.7131930185 + - 0.0929729428 + - - 0.1076422719 + - -1.1715576692 + - -1.5573208135 + - - 2.013105059 + - -1.4435915736 + - 0.7449345037 + - - 2.7796348402 + - 0.1113365873 + - 0.7966261479 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index 14e23cb375..23e5f779e3 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -92.50432568219043 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.19e-08 + - 1.8e-09 + - 1.6e-09 + - - -8.2e-09 + - -7.0e-10 + - 1.1583612371 + - - -8.2e-09 + - -7.0e-10 + - -1.1583612383 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index bee39e66fb..da283def74 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.70322024580719 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.9456e-06 + - 0.0 + - 1.5477499352 + - - -3.17097e-05 + - 0.0 + - 1.41e-08 + - - 5.9456e-06 + - 0.0 + - -1.5477499405 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index 1748d8dec7..e94923c80c 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 C u0 p1 c-1 {2,T} 2 O u0 p1 c+1 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.059229711582162 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.642439562 + - - 0.0 + - 0.0 + - -0.4818296715 + isotopes: + - 12 + - 16 + symbols: + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 6cae295491..ac5f0ddb67 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -142.70609739198125 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086126738 + - -0.0 + - 0.6771937554 + - - 0.0 + - 0.0 + - -0.0991542633 + - - 0.0 + - 0.0 + - -1.3004492162 + - - -1.086126738 + - 0.0 + - 0.6771937554 + - - 1.8470236196 + - -0.0 + - 0.0817136218 + - - -1.8470236196 + - 0.0 + - 0.0817136218 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index 7ceb5b2fe6..94e0ad93a6 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.31131556248582 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.4e-09 + - -1.6769167162 + - - 0.0 + - -1.49e-08 + - -0.5257349885 + - - 0.0 + - 2.4e-09 + - 1.0356089788 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 27e8091e6b..a40e4d93db 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.916707326078592 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5622927484 + - - 0.0 + - 0.0 + - -1.0621085248 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index f03a067bf8..1c818d3245 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.523862084226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5002397687 + - - 0.0 + - 0.0 + - -1.0630095085 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index c711d8a152..b1b4b11adc 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.005895339094593 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3949116087 + - -0.0 + - 0.1799906798 + - - 0.0 + - 0.0 + - -0.764959103 + - - -1.3949116087 + - 0.0 + - 0.1799906798 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index d66cd5a79c..b680692cc0 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.387828941228285 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 6.84e-08 + - -2.15332e-05 + - 1.8107265552 + - - -3.51e-08 + - 8.99441e-05 + - 0.6149468496 + - - 6.0e-10 + - -1.63184e-05 + - -1.0251420719 + - - -2.101e-07 + - -0.0001330519 + - 2.8733747944 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index a461e3aad8..1779dfd7b4 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.884431586455975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2668120981 + - -0.0038379933 + - 7.42466e-05 + - - 1.5735160414 + - 1.19796298 + - 3.51527e-05 + - - 0.1865081457 + - 1.2082302858 + - -4.17133e-05 + - - -0.4942528507 + - 0.0021701918 + - -7.76064e-05 + - - 0.1812711562 + - -1.2068285873 + - -4.23828e-05 + - - 1.568300193 + - -1.2026192372 + - 3.42245e-05 + - - -2.2337820036 + - 0.0058557515 + - -0.0001622425 + - - 3.3488189883 + - -0.0061956132 + - 0.0001367427 + - - 2.1125029686 + - 2.1363555048 + - 6.59694e-05 + - - -0.3653477336 + - 2.137498558 + - -7.09971e-05 + - - -0.3745955276 + - -2.1337011167 + - -7.21465e-05 + - - 2.1031852515 + - -2.1433582048 + - 6.40521e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index a2129ff596..3494e985e2 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.26948605279766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3230764104 + - -0.0601127549 + - 0.0 + - - -1.0238363263 + - 0.5202092348 + - -0.0 + - - -1.7877010458 + - -0.3924696305 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 79a51ac84e..a56b3cfe97 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.947550406836434 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.59955331 + - -0.3555850321 + - 3.1365e-06 + - - 0.477633466 + - 0.6572447006 + - 3.5395e-06 + - - -1.1248875305 + - -0.1511768975 + - 4.36e-08 + - - 2.5602066307 + - 0.1632436729 + - -0.0005045688 + - - 1.549713741 + - -0.9904246328 + - 0.8836975314 + - - 1.5491218371 + - -0.9910277271 + - -0.8832239414 + - - 0.5004629098 + - 1.2891426876 + - 0.8839741768 + - - 0.5004622444 + - 1.2891152461 + - -0.8839839945 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index 6c64e95b90..abfb5dd900 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.829100081329457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001031249 + - -0.0007485688 + - 0.4590745316 + - - 1.6584356545 + - -0.2547437245 + - -0.0843574687 + - - -1.0503071738 + - -1.3076461783 + - -0.0841943646 + - - -0.6085560383 + - 1.5626397071 + - -0.0841440781 + - - 0.0010809841 + - 0.0002447397 + - 1.5413833034 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index 194cf7e41b..e99cccf665 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.034204762027945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0224038825 + - -0.0557697815 + - -0.0 + - - -0.7025344419 + - 0.4470017332 + - 0.0 + - - -1.6457074189 + - -0.2167405142 + - -0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index 40801c4b13..26115b1c13 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.48544822818481 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1247767926 + - 9.0653e-06 + - 7.187e-06 + - - 0.6563712109 + - 1.1218e-05 + - -5.1386e-06 + - - -1.4698413586 + - -0.5156188403 + - -0.8901017492 + - - -1.4696501443 + - -0.5133817104 + - 0.8914224997 + - - -1.4701583268 + - 1.0287554538 + - -0.0012765167 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index 8f44c7d258..13514edaa8 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.171559699022776 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1097509256 + - -0.0003277862 + - 0.0 + - - 0.5814008327 + - 2.65173e-05 + - 0.0 + - - -1.6126530631 + - 0.0007579607 + - 0.9509743351 + - - -1.6126530631 + - 0.0007579607 + - -0.9509743351 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 7d78ea0a24..3439814a34 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.04022194014468 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1709385492 + - 0.1763143411 + - -0.0 + - - -0.5031634975 + - -0.0109430036 + - 0.0 + - - 1.528148162 + - -0.8718549847 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index fe152e9b9c..37134098b4 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.556090798263554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6565274857 + - -0.3810700097 + - -0.0662056951 + - - 0.5475642659 + - 0.809779638 + - 0.4256186799 + - - -0.5475685844 + - 0.8097667466 + - -0.4256233518 + - - -1.6565254535 + - -0.3810694654 + - 0.0662078936 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index b85d5ad8d3..1542e5037d 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -170.17876131234635 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.347395845 + - 1.15715e-05 + - 6.60933e-05 + - - 0.8087942708 + - 1.1690164487 + - 0.4273626978 + - - 0.8080996402 + - -0.2143234785 + - -1.2262799169 + - - 0.8087422732 + - -0.9547886815 + - 0.7985166065 + - - -1.406770631 + - 4.65866e-05 + - 0.0001887619 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index c11bb1d149..7330bd49f5 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.89079737633162 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -9.503e-07 + - -1.2609440864 + - - 0.0 + - 2.2661e-06 + - -0.0385877697 + - - 0.0 + - -8.681e-07 + - 1.1322669029 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 5b074747d6..6a83827c5e 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.1745371015037 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1124777254 + - 0.1094862136 + - -0.0 + - - -0.1821628158 + - 0.0072068279 + - 0.0 + - - -1.332131963 + - -0.021491239 + - 0.0 + - - 1.5180788334 + - -0.7686920032 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index a127ae47a2..736f5bfd9f 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.393353825529488 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -5.36797e-05 + - 1.1131323106 + - - 0.0 + - 0.0001692986 + - -0.1525259784 + - - -0.0 + - -7.60963e-05 + - -1.3004335606 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index bed687c1d0..13f3d306ac 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u0 p1 c-1 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.674573942611108 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6290567936 + - - 0.0 + - 0.0 + - -0.5391915374 + isotopes: + - 12 + - 14 + symbols: + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 306ff599c6..767bbbc4ac 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.374409275187844 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -7.83649e-05 + - 0.9759566357 + - - 0.0 + - 0.0005376626 + - -0.6575117499 + - - -0.0 + - -0.0002705391 + - -1.8065989011 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index fed218f8a5..bee6334d62 100644 --- a/input/reference_sets/main/Cyanogen.yml +++ b/input/reference_sets/main/Cyanogen.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,T} {4,S} 4 C u0 p0 c0 {2,T} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.61751251741035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.7576e-06 + - 3.2685e-06 + - 1.8417372894 + - - -6.9985e-06 + - -3.4812e-05 + - 0.6942834234 + - - -2.3504e-06 + - 6.46982e-05 + - -0.6942834314 + - - 3.2557e-06 + - -2.88852e-05 + - -1.8417372825 + isotopes: + - 14 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 5f014d4298..128abf5553 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.20206672577922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0761767707 + - 0.0 + - -0.1334618025 + - - 0.0 + - -1.0761767707 + - 0.1334618025 + - - -1.0761767707 + - -0.0 + - -0.1334618025 + - - -0.0 + - 1.0761767707 + - 0.1334618025 + - - 1.3840137051 + - -5.29574e-05 + - -1.1799675428 + - - 1.9666520023 + - 0.0001592317 + - 0.493570737 + - - 0.0001592317 + - -1.9666520023 + - -0.493570737 + - - -5.29574e-05 + - -1.3840137051 + - 1.1799675428 + - - -1.9666520023 + - -0.0001592317 + - 0.493570737 + - - -1.3840137051 + - 5.29574e-05 + - -1.1799675428 + - - 5.29574e-05 + - 1.3840137051 + - 1.1799675428 + - - -0.0001592317 + - 1.9666520023 + - -0.493570737 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 33d194c499..4e01654896 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.64138255782209 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6981813664 + - -0.7814783156 + - -3.3649e-06 + - - -0.698287178 + - 0.7814066309 + - 3.3928e-06 + - - 0.8115286641 + - 0.6660271438 + - -4.8296e-06 + - - 0.8115581604 + - -0.6659552255 + - 3.6966e-06 + - - -1.1388180128 + - -1.2383574703 + - -0.8872135606 + - - -1.1388361028 + - -1.2383738204 + - 0.8871892372 + - - -1.138988344 + - 1.238278617 + - -0.8871813028 + - - -1.138965818 + - 1.2382604377 + - 0.8872088759 + - - 1.5978822796 + - 1.4090713072 + - -9.397e-06 + - - 1.5980163165 + - -1.4088804726 + - 1.27783e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index 6c5346d143..e9a444e7e5 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.830165483024002 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.879362786 + - 0.1057832682 + - 0.0988535657 + - - -0.5253435033 + - 0.0014318452 + - -0.3961462935 + - - 0.4685792315 + - -1.0793164881 + - 0.1040490265 + - - 1.5797342965 + - -0.0097409648 + - 0.0263301608 + - - 0.4763539334 + - 1.0705570025 + - 0.0733667081 + - - -2.4680806811 + - -0.6320206584 + - -0.2671860844 + - - -1.8971627556 + - 0.0376619735 + - 1.1101133338 + - - -0.5624495452 + - -0.0134682774 + - -1.488084835 + - - 0.580237167 + - -1.9934243221 + - -0.4789671571 + - - 0.2471627159 + - -1.3410652582 + - 1.1417058253 + - - 2.3319435163 + - -0.0010832275 + - 0.8124667075 + - - 2.0822024741 + - -0.0249495522 + - -0.9410634471 + - - 0.256250228 + - 1.3606158385 + - 1.1036839698 + - - 0.5894926344 + - 1.9696622374 + - -0.5302408842 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 347bdb584f..8f088d2343 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.1607896103968 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1391609193 + - -1.4475566302 + - 0.2323100406 + - - -1.3240022295 + - -0.6032122479 + - -0.2323626353 + - - -1.1844430557 + - 0.8442912708 + - 0.2324673754 + - - 0.1391658168 + - 1.4475565756 + - -0.2323088512 + - - 1.3240007201 + - 0.6032084098 + - 0.2323728234 + - - 1.1844416399 + - -0.844287815 + - -0.2324789559 + - - -0.1438875702 + - -1.4987868773 + - 1.3273115591 + - - -0.2369625666 + - -2.4733941244 + - -0.1304206757 + - - -1.3722520469 + - -0.6253459273 + - -1.3272911989 + - - -2.260951627 + - -1.0309611566 + - 0.1316068241 + - - -2.0231436437 + - 1.4426015119 + - -0.1310760684 + - - -1.2270309329 + - 0.8742939006 + - 1.3274057636 + - - 0.2369642214 + - 2.473393229 + - 0.1304251653 + - - 0.1439060216 + - 1.4987892182 + - -1.3273101635 + - - 2.2609566082 + - 1.0309623871 + - -0.1315736417 + - - 1.372230687 + - 0.6253246184 + - 1.3273026957 + - - 2.0231484831 + - -1.4426041556 + - 0.1310396988 + - - 1.2270105317 + - -0.8742700021 + - -1.3274187405 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index 085fa56531..a05dc9f2c7 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.179734217113854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2719149433 + - -8.6211e-06 + - 0.3651858679 + - - -1.1461820962 + - -9.1438e-06 + - -0.0737254463 + - - -0.3881351934 + - 1.2775098826 + - -0.3621341646 + - - 1.0003086079 + - 1.2564469904 + - 0.2880112674 + - - 1.7739410991 + - 2.81789e-05 + - -0.099067696 + - - 1.0003625677 + - -1.2564339548 + - 0.2879745459 + - - -0.3881129061 + - -1.2775298753 + - -0.3620957354 + - - -0.2716640488 + - 1.3508614584 + - -1.4497957124 + - - -0.9895187131 + - 2.1215406602 + - -0.0280437532 + - - 0.8865490241 + - 1.2886356707 + - 1.3762837991 + - - 1.5528725559 + - 2.153450203 + - 0.0035305691 + - - 1.951209728 + - 5.24189e-05 + - -1.1805069615 + - - 2.7543723552 + - 3.28721e-05 + - 0.3812984415 + - - 0.8866616369 + - -1.2886938616 + - 1.3762504841 + - - 1.5529361194 + - -2.1534048032 + - 0.0034106541 + - - -0.2717130324 + - -1.3509347092 + - -1.4497616026 + - - -0.9894785517 + - -2.1215434079 + - -0.0279294884 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index 5533b9494e..c10475696d 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.327326841438136 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0060379196 + - -1.2119604518 + - -1.0584e-06 + - - -1.1718328072 + - -0.2854427956 + - 1.7667e-06 + - - -0.7388055864 + - 0.9817820124 + - -4.279e-07 + - - 0.7290505117 + - 0.9891226986 + - -4.694e-07 + - - 1.174712455 + - -0.2737241745 + - 1.9953e-06 + - - 0.0093683896 + - -1.8690422617 + - -0.8763867882 + - - 0.0093679662 + - -1.8690587182 + - 0.8763718236 + - - -2.2003111635 + - -0.6148177953 + - 3.5325e-06 + - - -1.3593256359 + - 1.866672966 + - -1.1227e-06 + - - 1.339766844 + - 1.8806379615 + - -1.758e-06 + - - 2.2061586439 + - -0.593055887 + - 3.4752e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index f4f36bb7f5..1714ebb0e1 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {1,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.800477702181768 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.609183135 + - -1.503e-05 + - 0.7532339507 + - - -0.8748406108 + - 0.0004782277 + - -0.5147200125 + - - 0.0839844344 + - 1.1890192734 + - -0.5369072157 + - - 1.2390506906 + - 0.7732292198 + - 0.3905205134 + - - 1.2376974003 + - -0.7743407786 + - 0.390998126 + - - 0.0834946771 + - -1.1884191275 + - -0.538093366 + - - -2.2062984652 + - 0.8153209484 + - 0.8216960229 + - - -2.2064452289 + - -0.8153088332 + - 0.8209751548 + - - -1.5363172054 + - 0.0010672391 + - -1.3900750859 + - - 0.4427059137 + - 1.3336819568 + - -1.5590236891 + - - -0.3987004882 + - 2.1178326128 + - -0.2261417229 + - - 1.0680631533 + - 1.1495098827 + - 1.3979996489 + - - 2.1895772233 + - 1.1843104031 + - 0.0497683315 + - - 2.1881111585 + - -1.1874776733 + - 0.0524345274 + - - 1.0638629829 + - -1.149582802 + - 1.3983781933 + - - 0.4431141455 + - -1.3314242494 + - -1.5601401045 + - - -0.3997107931 + - -2.117625165 + - -0.2292972028 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 359325c4bb..229f83453d 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.591948844282104 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8870679272 + - -0.9438520308 + - 0.0579840349 + - - -0.6534860252 + - -1.1138252431 + - 0.0852551229 + - - -1.2299646729 + - 0.278027623 + - -0.2184475902 + - - -0.1457458405 + - 1.236767193 + - 0.2710829919 + - - 1.1395053614 + - 0.5538951675 + - -0.1964816425 + - - 1.3551618741 + - -1.5655826365 + - -0.7051524849 + - - 1.3181113269 + - -1.2436271492 + - 1.0143064034 + - - -0.9780353793 + - -1.4430476147 + - 1.0739111576 + - - -1.0002882324 + - -1.8639681711 + - -0.6253576685 + - - -2.2006345092 + - 0.4448589549 + - 0.2492924122 + - - -1.3611306157 + - 0.4047206928 + - -1.2969246963 + - - -0.2587713566 + - 2.2512911307 + - -0.1128270786 + - - -0.1641478913 + - 1.2907627979 + - 1.3642354487 + - - 2.0327945062 + - 0.9224837484 + - 0.308463724 + - - 1.2726797775 + - 0.7360319889 + - -1.2663047194 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index a063389f4e..ea38dc17ed 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.241541041632209 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1255901038 + - 0.0001479324 + - -0.0332423289 + - - -0.3493933434 + - 0.0008137765 + - -0.3848493847 + - - 0.4334843443 + - 1.1933198947 + - 0.1584022939 + - - 1.9012893551 + - 0.7766104419 + - -0.0198607922 + - - 1.9021378523 + - -0.7761819675 + - -0.0148552359 + - - 0.4330303267 + - -1.1942225234 + - 0.1539136245 + - - -2.0071489961 + - -0.0028202914 + - 1.3034329094 + - - -0.299142481 + - 0.003203658 + - -1.4783583551 + - - 0.1794731691 + - 2.1275802424 + - -0.3409730326 + - - 0.1934271508 + - 1.3121434517 + - 1.21911546 + - - 2.2861906678 + - 1.151154536 + - -0.9693459391 + - - 2.5362349543 + - 1.1915915363 + - 0.7622305876 + - - 2.2973449998 + - -1.1569129891 + - -0.9575237186 + - - 2.5297694877 + - -1.1846012032 + - 0.7765589174 + - - 0.181657714 + - -2.1254305369 + - -0.3524251835 + - - 0.1883437835 + - -1.3203130552 + - 1.2126625825 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index 3c5fb14b9d..177e3d31f8 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.182479114575388 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.03425e-05 + - -1.2171449087 + - -0.1466656332 + - - -1.2260680478 + - -0.3195514936 + - 0.1112355061 + - - -0.6631362893 + - 1.0698797183 + - -0.0499279815 + - - 0.6632089178 + - 1.0698470731 + - -0.0499089495 + - - 1.2260465713 + - -0.3196304754 + - 0.1112287721 + - - -4.6554e-05 + - -1.5287145432 + - -1.1927114744 + - - -7.30386e-05 + - -2.1199494538 + - 0.4630256534 + - - -1.6219669691 + - -0.4518658635 + - 1.1239956968 + - - -2.0483816821 + - -0.5286941844 + - -0.57508067 + - - -1.2830517921 + - 1.9548573815 + - -0.1119437584 + - - 1.283166165 + - 1.954794251 + - -0.1119130249 + - - 2.048321768 + - -0.528830533 + - -0.5751160149 + - - 1.6219672457 + - -0.4519965362 + - 1.1239733082 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index 91ef83b14b..c3cb1214fa 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 126.80427194736167 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8296465428 + - 0.1683157762 + - 0.0 + - - -0.7675977936 + - 0.3400542363 + - 0.0 + - - -0.2699870409 + - -0.8286138306 + - 0.0 + - - 1.3654187607 + - 0.3924572597 + - 0.9170275705 + - - 1.3654187607 + - 0.3924572597 + - -0.9170275705 + - - -1.4832065533 + - 1.13654727 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 529e91aa0a..154bd58c01 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 117.86904030153892 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4171719428 + - 0.0128627341 + - 0.6535765581 + - - -0.4171719428 + - 0.0128627341 + - -0.6535765581 + - - 0.8722055105 + - -0.1366405563 + - 0.0 + - - -0.9802950103 + - 0.0689285977 + - 1.5674523497 + - - -0.9802950103 + - 0.0689285977 + - -1.5674523497 + - - 1.7334164362 + - 0.5276310777 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 62cce18397..363dfa4faf 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.38746960489095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8283072177 + - -0.2559218077 + - 0.0 + - - -0.1925340479 + - 0.8452002736 + - 0.0 + - - -0.6358119105 + - -0.5893307691 + - 0.0 + - - 1.3869857034 + - -0.4283988471 + - 0.9090861531 + - - 1.3869857034 + - -0.4283988471 + - -0.9090861531 + - - -0.3223410976 + - 1.4152999292 + - 0.9090878793 + - - -0.3223410976 + - 1.4152999292 + - -0.9090878793 + - - -1.0645283008 + - -0.9867443867 + - 0.9091148118 + - - -1.0645283008 + - -0.9867443867 + - -0.9091148118 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index a9f0be0f2c..990fcf3808 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.57439523580246 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2325326757 + - 0.2383035839 + - 0.0 + - - -1.1462899277 + - -0.1355113882 + - 0.0 + - - 0.2215255404 + - -0.5874486937 + - 0.0 + - - 1.2505875178 + - 0.2292332406 + - 0.7462457879 + - - 1.2505875178 + - 0.2292332406 + - -0.7462457879 + - - 0.3347617544 + - -1.6622060485 + - 0.0 + - - 2.021378101 + - -0.3230300809 + - 1.2632279236 + - - 0.8958736643 + - 1.11355308 + - 1.2546005582 + - - 0.8958736643 + - 1.11355308 + - -1.2546005582 + - - 2.021378101 + - -0.3230300809 + - -1.2632279236 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index 9e412ab57f..43b5bbe3cf 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.29168245486119 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8609825738 + - -1.88e-07 + - 0.0 + - - -0.4993370112 + - 6.186e-07 + - -0.6427291078 + - - -0.4993370112 + - 6.186e-07 + - 0.6427291078 + - - 1.4541080796 + - 0.9116933011 + - 0.0 + - - 1.4541058414 + - -0.9116952523 + - 0.0 + - - -1.0410348135 + - -2.8447e-06 + - -1.5702050332 + - - -1.0410348135 + - -2.8447e-06 + - 1.5702050332 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index e52607df9f..fd9a994992 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.58809095218851 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6600636417 + - 0.0 + - 0.3203985317 + - - 0.0 + - 0.0 + - -0.9270541691 + - - -0.6600636417 + - 2.27e-08 + - 0.3203985317 + - - 1.5928110351 + - 0.0 + - 0.8587709284 + - - -1.5928110351 + - -7.44e-08 + - 0.8587709284 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index d4627a45b1..22898d7133 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u1 p1 c0 {1,D} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.888683325978356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6543840186 + - -0.0546400275 + - 0.0 + - - -0.4926506083 + - 0.1526472891 + - -0.0 + - - -1.1321338724 + - -0.6860508313 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 4d6ba24961..9a29ff2db7 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 247.0438892710602 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.366e-06 + - 0.6474876662 + - - -0.0 + - -1.71117e-05 + - -0.4368902749 + - - 0.0 + - 6.12203e-05 + - -1.4741817388 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index a30233a801..092bc876fa 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.1305534856935172 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9941836232 + - - 0.0 + - 0.0 + - -0.9941836232 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 9bdee0e67f..238fb477d4 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.6453913044744 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2375525358 + - 0.0001556778 + - 5.0536e-06 + - - 0.5976206489 + - 6.44662e-05 + - 5.2063e-06 + - - -0.5976540379 + - -6.323e-06 + - 5.4654e-06 + - - -2.2375859595 + - -9.77178e-05 + - 5.8488e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index e87c1334f1..1940dc26b6 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.797858569422072 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7667745606 + - - -1.4694777045 + - 0.0 + - -0.2162909099 + - - 1.4694777045 + - -3.01e-08 + - -0.2162909099 + - - 0.0 + - -0.8945552606 + - 1.3766205687 + - - 9.28e-08 + - 0.8945552606 + - 1.3766205687 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 50785b461f..085d434e59 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,S} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.317286741061427 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0690889929 + - -0.6791471966 + - 0.0 + - - -0.006727143 + - 0.1705884237 + - -1.4616322758 + - - -0.006727143 + - 0.1705884237 + - 1.4616322758 + - - -0.1858110859 + - -1.7251233893 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 494891e328..9284304e99 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.1143989246483 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.8420659728 + - - -1.3928761744 + - -0.0 + - -0.1485999807 + - - 1.3928761744 + - 0.0 + - -0.1485999807 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index a65dbdaf05..32231a14fc 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.72384373670364 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.6797728126 + - 0.1040311075 + - -0.0514877046 + - - 1.3497277785 + - 0.7873004999 + - 0.2205635732 + - - 2.823e-07 + - -0.2353821535 + - -0.410921347 + - - -4.1707e-06 + - -1.4828718632 + - 0.4019923782 + - - -1.3497269937 + - 0.7873074768 + - 0.2205537745 + - - -2.6797705326 + - 0.104030317 + - -0.0514837397 + - - 2.8529744513 + - -0.0091601737 + - -1.1225645574 + - - 2.6941201695 + - -0.8850883958 + - 0.4049498777 + - - 3.4991488031 + - 0.6886373415 + - 0.3659872689 + - - 1.1747617009 + - 0.9137372803 + - 1.2911633798 + - - 1.2766584071 + - 1.7584024668 + - -0.2745632351 + - - -1.2766593981 + - 1.7584004641 + - -0.2745908557 + - - -1.1747595977 + - 0.9137643572 + - 1.291150945 + - - -2.694117298 + - -0.8850770287 + - 0.4049800021 + - - -3.4991486996 + - 0.6886467545 + - 0.3659725168 + - - -2.8529680777 + - -0.0091901111 + - -1.122558236 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index 0ac0935008..f277794076 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.948828649366288 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -5.87792e-05 + - 1.3084436277 + - -0.3752313951 + - - 1.25673e-05 + - 0.0056720559 + - 0.2311024447 + - - -1.2044347584 + - -0.6625411435 + - -0.2501645796 + - - -2.4638129588 + - -0.0384131539 + - 0.3177834952 + - - 1.2044707492 + - -0.6624364128 + - -0.2502854253 + - - 2.4638280132 + - -0.0384225598 + - 0.3178335504 + - - -4.39332e-05 + - 1.9080464174 + - 0.3772240988 + - - -1.1252720994 + - -1.7036644407 + - 0.0694020133 + - - -1.2298706155 + - -0.649608582 + - -1.3494693121 + - - -3.3440074888 + - -0.5873115057 + - -0.0185796809 + - - -2.5640678805 + - 0.9949362769 + - -0.0115314887 + - - -2.4407092055 + - -0.0567179481 + - 1.4082522205 + - - 1.1253197976 + - -1.7036404217 + - 0.0690221088 + - - 1.2299148077 + - -0.6492311355 + - -1.3495845654 + - - 3.3440716602 + - -0.5869587172 + - -0.0189925585 + - - 2.5638363215 + - 0.9951354337 + - -0.0109052815 + - - 2.4409046277 + - -0.0573591699 + - 1.4082942496 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 31a326bfa1..299f333815 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7495565788415806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6906682906 + - - 0.0 + - 0.0 + - -0.6906682906 + isotopes: + - 19 + - 19 + symbols: + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 499cba07b6..af4610100e 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -119.06545060473272 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.3350837244 + - - 0.0 + - 1.0777559524 + - -1.1198104443 + - - 7.2e-09 + - -1.0777559524 + - -1.1198104443 + - - -1.4555904335 + - 0.0 + - 0.651973007 + - - 1.4555904335 + - -1.986e-07 + - 0.651973007 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index c668cdb89e..f1a991d826 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.785286567030669 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4289667344 + - -0.1196461551 + - 0.4738050094 + - - 0.5048410806 + - 0.3809935519 + - -0.5330323139 + - - -0.5048410806 + - -0.3809935519 + - -0.5330323139 + - - -1.4289667344 + - 0.1196461551 + - 0.4738050094 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index 022c7d9612..a7c287023e 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.434504832099556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5968364728 + - - -1.0289551187 + - -0.0 + - -0.1989454909 + - - 1.0289551187 + - 0.0 + - -0.1989454909 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index a706a51f38..785a6e12a2 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -143.8330288050687 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1433546678 + - -3.322e-07 + - -0.0 + - - -0.6313260792 + - 1.0621701987 + - -0.0 + - - -0.6313314482 + - -1.0621671324 + - 0.0 + - - 1.3129737176 + - -3.2005e-06 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 3b823be086..cfc38625c8 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.047434336086326 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1877153745 + - 0.1749820436 + - -0.0546073098 + - - 0.9929767883 + - 0.1860723538 + - 0.0211174499 + - - 0.1135221898 + - 1.4136732177 + - 0.1912978418 + - - -1.2809311542 + - 1.0542210231 + - -0.2942368653 + - - -1.561927942 + - -0.3680439549 + - 0.1906747741 + - - -0.0147551795 + - -1.2873949691 + - -0.0436503124 + - - 0.1098106282 + - 1.6492620525 + - 1.2604703303 + - - 0.5724044904 + - 2.2498144393 + - -0.3329741583 + - - -2.0382202907 + - 1.747440841 + - 0.0720198898 + - - -1.3057599907 + - 1.0725520141 + - -1.3854623768 + - - -2.3522729063 + - -0.85212064 + - -0.3784049596 + - - -1.8334413466 + - -0.3840213875 + - 1.2464955479 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 12aaf69de4..0a3fe97ed0 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.369310016227402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3498021994 + - -0.278940515 + - 0.025786031 + - - 1.1647410449 + - -0.0830582601 + - 0.0102766945 + - - 0.1401055428 + - -1.1946340361 + - -0.196711672 + - - -1.4846236803 + - -0.4958319436 + - 0.168036454 + - - -0.9261747122 + - 1.171888756 + - -0.3049362035 + - - 0.5088153783 + - 1.2754892829 + - 0.1869458625 + - - 0.2111051138 + - -1.5371395529 + - -1.2317371129 + - - 0.3674312923 + - -2.0332415268 + - 0.4574979129 + - - -0.9857147 + - 1.2887546903 + - -1.3876994674 + - - -1.5903721275 + - 1.8979313739 + - 0.1572959543 + - - 0.5274126711 + - 1.4950253688 + - 1.2581910523 + - - 1.1007755171 + - 2.0353904081 + - -0.3218679398 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index cb1cfeaef3..7f6ba49baa 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 H u0 p0 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.010066131029286067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.370931658 + - - 0.0 + - 0.0 + - -0.370931658 + isotopes: + - 1 + - 1 + symbols: + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index 6451e28fce..ececba9372 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -79.74257497124154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7817025849 + - -0.5704662138 + - 0.2363904747 + - - -0.9668013318 + - 0.1688782986 + - -0.6564843394 + - - 2.014e-06 + - 0.9350844152 + - -3.781e-07 + - - 0.9668002646 + - 0.168876859 + - 0.6564865016 + - - 1.7817018891 + - -0.570467764 + - -0.2363920428 + - - -2.5357574306 + - -1.0745747422 + - -0.3630145478 + - - -2.2755903713 + - 0.0956816476 + - 0.9522718885 + - - -1.2010393743 + - -1.3114926693 + - 0.7899425879 + - - -0.4578735805 + - 1.5569215081 + - 0.7758209425 + - - 0.4578865987 + - 1.556911092 + - -0.7758236942 + - - 1.2010113507 + - -1.3114128548 + - -0.7900240814 + - - 2.2756780317 + - 0.0956950116 + - -0.9521997558 + - - 2.5356854041 + - -1.074672878 + - 0.3630210399 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index d5d4090e97..6ad783b489 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.0805783806757745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8067545033 + - -0.8040430241 + - 0.37758167 + - - 0.8958936689 + - 0.5002278871 + - -0.483701498 + - - -0.8958874907 + - 0.500208379 + - 0.4837123755 + - - -1.8067626081 + - -0.8040224939 + - -0.3775990024 + - - 2.7955191369 + - -0.8440743976 + - -0.0805363366 + - - 1.3196663289 + - -1.7686734993 + - 0.2518827714 + - - 1.9057628145 + - -0.5665937906 + - 1.4340481878 + - - -1.9057465731 + - -0.5665612638 + - -1.4340641578 + - - -1.3197123078 + - -1.7686700914 + - -0.2518987515 + - - -2.7955396215 + - -0.8440141066 + - 0.0804982402 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index af502e6bd7..6a556f7c23 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.80349684314031 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.561967745 + - 1.6888404151 + - -0.2291146087 + - - 0.0198749203 + - 0.4977923801 + - 0.3701707561 + - - 0.7414872203 + - -0.7878752881 + - -0.3330018471 + - - 2.1220561982 + - -0.927942446 + - 0.0289664028 + - - -1.3850286888 + - 0.2578499543 + - -0.3746807616 + - - -2.1334854018 + - -0.8786342352 + - 0.0822167194 + - - 2.4405753639 + - -1.8928361688 + - -0.3541555374 + - - 2.714211765 + - -0.1333951245 + - -0.4230519172 + - - 2.2470108274 + - -0.9104718378 + - 1.1145906106 + - - -2.1154767787 + - -0.9458082194 + - 1.1722148567 + - - -3.1540517807 + - -0.7216737533 + - -0.2536551647 + - - -1.7291031111 + - -1.7915535422 + - -0.3513959402 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index 9505b29f7f..e067dd08d9 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.65010497512953 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1648399778 + - -0.1963291348 + - 8.82e-08 + - - 3.92e-08 + - 0.5932172011 + - 1.658e-06 + - - -1.1648400562 + - -0.196329102 + - 2.3e-07 + - - 1.2130694207 + - -0.8357967336 + - 0.8898891369 + - - 2.0191584334 + - 0.4770980208 + - -0.0002839333 + - - 1.2127997654 + - -0.836195296 + - -0.8896163876 + - - -1.2128438819 + - -0.8361457992 + - 0.8896500682 + - - -1.2130249632 + - -0.8358462889 + - -0.8898555059 + - - -2.0191586184 + - 0.4770979087 + - 0.0002014485 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index 66c9388ebc..f21455822d 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {7,S} 13 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -163.71923542199443 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.91525774 + - -1.1513792274 + - -0.0347843747 + - - -0.9249819763 + - -0.4335781454 + - -0.801984357 + - - 5.2947e-06 + - 0.5583465489 + - -1.245e-07 + - - -0.763280381 + - 1.2377564501 + - 0.9844502949 + - - 0.7633106559 + - 1.2377308347 + - -0.9844530962 + - - 0.9249551053 + - -0.4335960471 + - 0.8019778947 + - - 1.9152445241 + - -1.1513961389 + - 0.0347914381 + - - -2.4434515616 + - -1.7662317115 + - -0.7559728256 + - - -2.5927464847 + - -0.4490824232 + - 0.4436924346 + - - -1.429229435 + - -1.776362164 + - 0.7134201153 + - - 2.592746051 + - -0.4490959627 + - -0.4436617357 + - - 2.4434193258 + - -1.7662571351 + - 0.75598617 + - - 1.4292294537 + - -1.7763679266 + - -0.7134304374 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index c8a1b5ab4d..10c23780f3 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.921009320607244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3665266809 + - -0.5118550718 + - -3.4273e-06 + - - -3.34e-08 + - 0.6607762168 + - -2.4457e-06 + - - -1.3665266741 + - -0.5118550288 + - -4.7681e-06 + - - 1.342794231 + - -1.1392705378 + - 0.8906079107 + - - 2.2908139625 + - 0.0628686348 + - 0.0004745026 + - - 1.3433527425 + - -1.1386771699 + - -0.8910461939 + - - -1.3434875571 + - -1.1385230611 + - -0.8911597494 + - - -2.2908141959 + - 0.0628677794 + - 0.0007177393 + - - -1.3426586898 + - -1.1394245101 + - 0.8904940941 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index 36b345064f..e011d08216 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.53906400051396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3389227885 + - -0.7958086759 + - 0.1817811689 + - - -9.6864e-06 + - 0.2316583122 + - -0.4403485895 + - - -8.73335e-05 + - 1.4670823696 + - 0.3837136467 + - - 1.3390102333 + - -0.7956735169 + - 0.1817838424 + - - -2.2688096307 + - -0.2854189559 + - -0.0598268917 + - - -1.3137815543 + - -1.770373577 + - -0.3054517883 + - - -1.2363510088 + - -0.8915951329 + - 1.262510951 + - - 1.2364533246 + - -0.8914611372 + - 1.2625154984 + - - 1.313966553 + - -1.7702482733 + - -0.3054376947 + - - 2.2688512977 + - -0.2852017195 + - -0.0598318843 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 07ed636db4..0349ab1c66 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.7124835533397917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2062871683 + - -0.2236113867 + - 0.0201415408 + - - 3.678e-07 + - 0.5671221547 + - -0.1484960502 + - - -1.2062862461 + - -0.2236122579 + - 0.0201415628 + - - 2.0839867187 + - 0.4182630543 + - -0.0495585481 + - - 1.2464265781 + - -0.7678049169 + - 0.976064861 + - - 1.2697315837 + - -0.9612949682 + - -0.7822465919 + - - 2.1952e-06 + - 1.3351451938 + - 0.5092506405 + - - -1.2698698062 + - -0.9611221318 + - -0.7823958418 + - - -1.2463115367 + - -0.7680058455 + - 0.9759558008 + - - -2.0839738406 + - 0.4183063989 + - -0.0492965906 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index 35455a0f56..d6cd6f698b 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p1 c0 {1,D} {4,S} 4 N u0 p1 c0 {2,D} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.369286177502396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6662469432 + - -0.1024431763 + - 0.0337055878 + - - 0.5312424355 + - -0.0246328553 + - -0.1148088199 + - - 0.3380517243 + - 0.0907318637 + - -1.9470706107 + - - 1.4162228077 + - 0.0495853245 + - -2.3368879394 + isotopes: + - 16 + - 14 + - 14 + - 16 + symbols: + - O + - N + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index c57edceed7..c3ad534fc0 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 N u0 p0 c+1 {1,S} {2,S} {4,D} 7 N u0 p0 c+1 {1,S} {3,S} {5,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.59467748731074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1213546653 + - -0.9789211101 + - 0.733589161 + - - 1.2162480436 + - 0.0160538987 + - 0.0986491089 + - - 2.1273759881 + - 0.5468304736 + - -0.4349737908 + - - 0.0010243956 + - 0.8315921845 + - -0.0041305651 + - - -1.2162957891 + - 0.0172598223 + - -0.0989140083 + - - -1.126073394 + - -0.9778441305 + - -0.7341848608 + - - -2.1236398777 + - 0.5491930766 + - 0.4399318427 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index 8b959eaecf..da9f951cdf 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 N u0 p0 c+1 {1,S} {3,D} {6,S} 6 N u0 p0 c+1 {2,S} {4,D} {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.480203090071878 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3127608414 + - -1.0880721679 + - 0.0 + - - 0.8549272279 + - 0.0008706665 + - 0.0 + - - 1.3103984456 + - 1.0908043638 + - 0.0 + - - -0.8547008155 + - -0.0009821621 + - 0.0 + - - -1.3101699475 + - -1.0909160089 + - 0.0 + - - -1.3125336038 + - 1.0879603244 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index 1f8663709b..d8c85f04d2 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,D} {5,S} 5 N u0 p1 c0 {3,D} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.748480777158743 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5695749504 + - -1.2202544315 + - 0.0 + - - -0.6015885268 + - -0.0273240615 + - 0.0 + - - 0.9921910594 + - 0.7204268002 + - 0.0 + - - 1.7473649258 + - -0.1231020162 + - 0.0 + - - -1.5195671914 + - 0.7368915513 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index dddcf54a7d..c5fa2a1913 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 N u0 p1 c0 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.018719374599419726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5446495561 + - - 0.0 + - 0.0 + - -0.5446495561 + isotopes: + - 14 + - 14 + symbols: + - N + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index 9bab3199d0..d466dbdb02 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p3 c-1 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.37583677102017 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6837088229 + - 0.1182848894 + - -0.0 + - - -0.8004109657 + - -0.0170472311 + - 0.0 + - - 0.9336171421 + - -0.8099012663 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index 5bd1dbfb35..76b4a6a6f3 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.7131802609794704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5935271057 + - 0.1246549104 + - -0.0 + - - -0.7135491823 + - -0.0273071381 + - -0.0 + - - 0.9601766126 + - -0.7787821783 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 925345fa1f..4993f3fcd3 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.6522942823894837 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7322483708 + - -3.77563e-05 + - 0.0 + - - -0.4370869929 + - 0.7383586533 + - 0.0 + - - -0.4371656089 + - -0.738315986 + - 0.0 + - - 1.3002652792 + - -5.74595e-05 + - -0.9273244625 + - - 1.3002652792 + - -5.74595e-05 + - 0.9273244625 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index bda6a2a233..615b5c1851 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.1404386827584036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5985634757 + - - 0.0 + - 0.0 + - -0.5985634757 + isotopes: + - 16 + - 16 + symbols: + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index f7eaeb06ad..d01a8b68cc 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.44751826257819 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1689216208 + - -0.1948345624 + - 0.0 + - - -0.0081574712 + - 0.4649594805 + - -0.0 + - - -1.0548633896 + - -0.2059764792 + - 0.0 + - - -0.9822006131 + - -1.2878714868 + - 0.0 + - - -1.9747322464 + - 0.3627310179 + - -0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index e2bf8d1f12..ce05671769 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.47256460801824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2713448285 + - -0.1650143531 + - 0.0 + - - -0.4965411868 + - 0.4420402379 + - -0.0 + - - -1.5496072832 + - -0.5540517697 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 1548ecd1d0..17e15d02b6 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 S u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.107323487929918 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9410184307 + - - 0.0 + - 0.0 + - -0.9410184307 + isotopes: + - 32 + - 32 + symbols: + - S + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index c481275324..d1268293da 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.97934884091167 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7618184927 + - 5.4733e-06 + - 1.90321e-05 + - - 0.7618185082 + - -5.2972e-06 + - -1.90041e-05 + - - -1.1583083924 + - 0.0432126439 + - -1.0150849208 + - - -1.1584713443 + - -0.9008158131 + - 0.4700418466 + - - -1.1584091334 + - 0.857634319 + - 0.5448544668 + - - 1.1584723686 + - 0.9006915262 + - -0.4702794688 + - - 1.1584080295 + - -0.8577781862 + - -0.5446283722 + - - 1.158308379 + - -0.0429455461 + - 1.0150962805 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 51a347d9e3..1f259453f0 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.677037682779066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.145153312 + - -0.2290607125 + - -2.56166e-05 + - - 0.6341363902 + - 0.4311915931 + - 9.7265e-06 + - - 0.385129012 + - 1.7306794387 + - 3.94539e-05 + - - -0.6341311441 + - -0.4311905956 + - 9.6912e-06 + - - -0.3851388744 + - -1.7306816053 + - 3.92463e-05 + - - -2.1451480173 + - 0.229062083 + - -2.55908e-05 + - - 1.1490449972 + - 2.3839709293 + - 3.27592e-05 + - - -0.581166034 + - 2.0369184588 + - 4.25606e-05 + - - 0.5811466041 + - -2.0369491468 + - 4.35202e-05 + - - -1.1490727226 + - -2.3839529879 + - 3.30716e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index 5b3e841b34..2dfd931de6 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.157890184955892 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6302330856 + - -0.349677839 + - -0.0531933421 + - - 0.4914288279 + - 0.6449842747 + - 0.0903788739 + - - -1.1569589469 + - -0.1000888523 + - -0.0791272631 + - - 1.5784981831 + - -0.862384625 + - -1.013250785 + - - 1.5883548003 + - -1.1047650145 + - 0.7329451839 + - - 2.5940295587 + - 0.1584442382 + - 0.0190470855 + - - 0.531515532 + - 1.395142678 + - -0.7000941256 + - - 0.545688384 + - 1.1771032919 + - 1.0390344533 + - - -1.0567147895 + - -0.9339575461 + - 0.9652412056 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 77d3b21953..b0b14cfe57 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.77396394713689 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2179978232 + - -0.2226390037 + - -2.686e-06 + - - -0.0814557941 + - 0.5480229782 + - 5.8864e-06 + - - -1.1485922342 + - -0.3952140833 + - 7.7864e-06 + - - 1.2825518289 + - -0.8572387543 + - 0.8838356219 + - - 1.282295146 + - -0.8575751274 + - -0.8836180677 + - - 2.0670387049 + - 0.4617682755 + - -0.000256659 + - - -0.1394291808 + - 1.1909137817 + - 0.8852738017 + - - -0.1394322368 + - 1.1909209668 + - -0.8852564723 + - - -1.9835385636 + - 0.0806196767 + - -5.97185e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index b07ab1e983..69ad8a224c 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.20944988956799 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1937524318 + - -0.2075912415 + - 0.0 + - - 0.0390200961 + - 0.4413335287 + - 0.0 + - - -1.2019676735 + - -0.1132319923 + - 0.0 + - - 1.2441806427 + - -1.2901860258 + - 0.0 + - - 2.1199429493 + - 0.345777628 + - 0.0 + - - -0.0242137354 + - 1.5218486678 + - 0.0 + - - -1.1208036352 + - -1.0740380554 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index c10ca1f378..4dffab146b 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.7328526405832 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1752267163 + - -0.2059046348 + - -1.937e-07 + - - -0.2113003312 + - 0.4869782474 + - 1.1655e-06 + - - -1.2428279213 + - -0.3620233531 + - -1.0141e-06 + - - 1.2613756989 + - -0.8457398926 + - 0.8840535765 + - - 1.261224207 + - -0.8459676549 + - -0.8839027099 + - - 2.0033079765 + - 0.5193953552 + - -0.000162375 + - - -0.1834234588 + - 1.1910216712 + - 0.8854155279 + - - -0.1834193639 + - 1.1910356704 + - -0.8854017379 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index 83940cbf59..d80f1680db 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.150634233603812 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1826721286 + - -0.1954070024 + - 8.61e-08 + - - -0.1773440859 + - 0.4787754644 + - -9.833e-07 + - - -1.2499597668 + - -0.3639080302 + - -2.9131e-06 + - - 1.2943711427 + - -0.8234192322 + - 0.8835939676 + - - 1.2941666284 + - -0.8237941003 + - -0.8833530718 + - - 1.9817933632 + - 0.5476151756 + - -0.0002508531 + - - -0.3013022599 + - 1.1553521897 + - -0.864656667 + - - -0.3013189963 + - 1.1552994359 + - 0.8646953125 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index ff0dc485aa..08857e9fb3 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.596265273286674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4883377593 + - -1.0286224261 + - -0.1157693236 + - - 1.7780429486 + - -0.1330499436 + - -0.0179458677 + - - 0.8484582479 + - 1.0105948616 + - 0.1157198881 + - - -0.4330895363 + - 0.7209052916 + - -0.3592885917 + - - -1.1113188117 + - -0.2615111839 + - 0.4196141823 + - - -2.4851653246 + - -0.4604608055 + - -0.1715574405 + - - 1.2376892514 + - 1.8406832886 + - -0.4717552291 + - - 0.8348142142 + - 1.310126464 + - 1.170730384 + - - -0.5405752548 + - -1.1965574503 + - 0.4089860283 + - - -1.174357186 + - 0.0845798383 + - 1.4592527126 + - - -3.0341902854 + - -1.2071269237 + - 0.4022257369 + - - -2.408664146 + - -0.8041868139 + - -1.2026501526 + - - -3.0484669789 + - 0.4721586745 + - -0.1570800547 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index 0b56498037..c1dd8c3365 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.565784873327345 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0307238593 + - -0.5874177918 + - -2.1791e-05 + - - 1.3513973947 + - 0.5547501743 + - -1.41857e-05 + - - 0.0111555635 + - 0.7238959884 + - 5.85589e-05 + - - -0.7775835792 + - -0.4592153952 + - 4.46706e-05 + - - -2.2304262467 + - -0.0491302778 + - -4.78799e-05 + - - 3.1094672022 + - -0.5446358978 + - -0.0001074678 + - - 1.5634001339 + - -1.5606589545 + - 6.04341e-05 + - - 1.8504976406 + - 1.5157596468 + - -8.48975e-05 + - - -0.5332129362 + - -1.0554936706 + - -0.8853318103 + - - -0.5333065028 + - -1.0554655904 + - 0.8854666894 + - - -2.4613129405 + - 0.5442630416 + - 0.8841930956 + - - -2.4611169066 + - 0.5444465165 + - -0.884217517 + - - -2.8683287673 + - -0.9333032564 + - -0.0002118818 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index d6a698ba6d..397bef5da6 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -101.00073143809607 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1347231523 + - -0.8756549902 + - -8.1136e-06 + - - 1.0316661001 + - 0.1434792673 + - -0.0001828413 + - - -0.1761977158 + - -0.4469538643 + - 0.0002270548 + - - -1.3036665862 + - 0.4484792436 + - 0.0007872741 + - - -2.5530803819 + - -0.3972167884 + - -0.000536793 + - - 1.1830862021 + - 1.3371752545 + - -0.0004114014 + - - 2.0486313255 + - -1.5110387206 + - 0.8809402801 + - - 3.0941985581 + - -0.3684872053 + - -0.0033635696 + - - 2.0447992939 + - -1.5160782173 + - -0.8768699834 + - - -1.2421638885 + - 1.0904753287 + - -0.8784146355 + - - -1.2427541237 + - 1.0885200082 + - 0.8814657568 + - - -2.5914907863 + - -1.0340581758 + - 0.8829640204 + - - -3.4331633094 + - 0.2462400098 + - 2.3974e-05 + - - -2.5910186649 + - -1.0318645433 + - -0.8856282273 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 744a5ab2b9..560d3eed05 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -118.48332413282576 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8154073481 + - -0.0294845556 + - -0.4741094458 + - - 1.5974497442 + - 0.8246756476 + - -0.217470522 + - - 0.8354233308 + - 0.2738179108 + - 0.8950735924 + - - -0.4992486754 + - -0.5292109409 + - 0.5746645551 + - - -0.2997433763 + - -1.3519017262 + - -0.6027160253 + - - -1.3280937782 + - 0.7865016604 + - 0.0568496127 + - - -2.5961673027 + - 0.4679763817 + - -0.5303688204 + - - 3.4242422536 + - -0.1130251009 + - 0.425863023 + - - 2.518077141 + - -1.0267845713 + - -0.7944499882 + - - 3.42210813 + - 0.4234682278 + - -1.2598315534 + - - 0.9562276551 + - 0.8859115596 + - -1.0950154836 + - - 1.8599872884 + - 1.8335836149 + - 0.0949781388 + - - -2.460731739 + - -0.1043289606 + - -1.4469690224 + - - -3.0738042585 + - 1.4186001387 + - -0.7490179476 + - - -3.2189558131 + - -0.096397456 + - 0.1678452422 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index d8591ac64d..0a3f4b46da 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.973376702447965 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4490329835 + - -0.2120902314 + - 0.7039671881 + - - -1.5019571883 + - -0.8455722249 + - -0.305553331 + - - -0.6354689954 + - 0.1629401388 + - -1.0519500906 + - - 0.4653074255 + - 1.1647134538 + - -0.0178049184 + - - 1.4539759313 + - -0.1149627291 + - 0.7958368401 + - - 2.2370828641 + - -1.0074486356 + - -0.1534556568 + - - -1.8984974371 + - 0.3339079988 + - 1.4700455595 + - - -3.0614079893 + - -0.9686560194 + - 1.1953665211 + - - -3.120090093 + - 0.4964315879 + - 0.213584036 + - - -2.0756979982 + - -1.4046761788 + - -1.0505631802 + - - -0.8633496578 + - -1.5807135001 + - 0.1919151132 + - - -0.0478846417 + - -0.3330906707 + - -1.8250942563 + - - -1.2657319044 + - 0.8990277172 + - -1.5560720404 + - - 2.1316194289 + - 0.4466806943 + - 1.4400871417 + - - 0.8147677522 + - -0.706852885 + - 1.4529850514 + - - 2.8678173479 + - -1.699753771 + - 0.4074131836 + - - 1.5725132612 + - -1.6034289308 + - -0.7800861692 + - - 2.8734253543 + - -0.4114892115 + - -0.807771966 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index 6776e7fe11..a3bfb7743d 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -9,6 +9,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.574211027530023 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.69136801 + - 0.0002671358 + - -0.0021344628 + - - 0.7909627042 + - 4.424e-06 + - -0.0162429431 + - - -1.1018398216 + - -0.8759110152 + - -0.5069422397 + - - -1.1014254411 + - 0.8927532757 + - -0.477301776 + - - -1.0878929565 + - -0.0176806527 + - 1.0227712829 + - - 1.3461972151 + - -0.9248376857 + - 0.0357647816 + - - 1.3473928389 + - 0.9240467193 + - 0.0359723869 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index ea54b12ef6..8c43dd6aa0 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.835446986860914 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3055194275 + - 0.0075333942 + - -0.2385289215 + - - 1.6164615977 + - 1.2027256107 + - -0.0903539751 + - - 0.2584182224 + - 1.1921938767 + - 0.1925436007 + - - -0.4333398108 + - -0.0071463837 + - 0.3336670584 + - - 0.2690998692 + - -1.1988871502 + - 0.183475421 + - - 1.6272945034 + - -1.1948161358 + - -0.0997970291 + - - -1.9176632106 + - -0.0138135439 + - 0.5921749765 + - - -2.7243341699 + - 0.0101429276 + - -0.7069061589 + - - 3.3656691518 + - 0.0131346924 + - -0.4571066727 + - - 2.1387473963 + - 2.1456289706 + - -0.19237171 + - - -0.2748941507 + - 2.1291342867 + - 0.3108544497 + - - -0.255392696 + - -2.1415307863 + - 0.2950577381 + - - 2.1581045652 + - -2.1321595154 + - -0.2091100226 + - - -2.1818664462 + - -0.9019743692 + - 1.1703702581 + - - -2.1837367399 + - 0.8512357901 + - 1.2038742238 + - - -2.4891341976 + - -0.8589866299 + - -1.3232872576 + - - -2.4896805855 + - 0.9018251146 + - -1.2901897555 + - - -3.7965548708 + - 0.0060968727 + - -0.5057410833 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 45fcf076ee..bc01019591 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.455580337278003 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4332704117 + - -0.3491516832 + - 0.0781432452 + - - 1.3109193532 + - 0.6296839501 + - -0.2455415293 + - - -0.0096642472 + - 0.2164950613 + - 0.3695425233 + - - -0.6976536387 + - -1.0703613404 + - -0.1460365819 + - - -2.055972543 + - -0.3484069175 + - -0.008649641 + - - -1.2910171739 + - 0.9930545135 + - -0.0074002819 + - - 3.3740193264 + - -0.0512048879 + - -0.385998067 + - - 2.1886559386 + - -1.3520900432 + - -0.2782840408 + - - 2.5971920237 + - -0.4126779127 + - 1.1561660528 + - - 1.5781636886 + - 1.632728492 + - 0.1019294799 + - - 1.1843224997 + - 0.7016295612 + - -1.3313193093 + - - 0.0861729886 + - 0.1676691622 + - 1.4593325812 + - - -0.5495193504 + - -1.9951311582 + - 0.4104881098 + - - -0.4442696087 + - -1.2453186886 + - -1.1948999211 + - - -2.5145894 + - -0.5457924143 + - 0.9607851677 + - - -2.7998909895 + - -0.5106624285 + - -0.7870567009 + - - -1.207621267 + - 1.4033181963 + - -1.0164501075 + - - -1.6319288229 + - 1.7796506184 + - 0.664960349 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index 1a4cb970f4..3bc02ca826 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.60103613228306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4337748675 + - -0.5689463503 + - -0.189386208 + - - 0.7296855011 + - 0.5682505199 + - 0.2714698389 + - - -0.6794731348 + - 0.6012837846 + - -0.2693410165 + - - -1.3286679701 + - -0.5707638916 + - 0.2197334596 + - - 0.8760835145 + - -1.3328830074 + - -0.0014709845 + - - 1.2784728967 + - 1.4462452463 + - -0.0696626777 + - - 0.6939521263 + - 0.5886893383 + - 1.367115167 + - - -0.6508962093 + - 0.5991278357 + - -1.3633360028 + - - -1.1919687493 + - 1.5060002939 + - 0.074679535 + - - -2.1477729558 + - -0.7067035984 + - -0.2628759837 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 438e5de0f5..c1f5fc92cf 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.862072048312434 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6611885672 + - -3.70562e-05 + - -2.942e-07 + - - -0.6612091649 + - 6.9685e-06 + - -1.558e-06 + - - 1.2285691771 + - 0.9222315681 + - 2.696e-07 + - - 1.2285074693 + - -0.9223436794 + - 3.15e-07 + - - -1.2285284462 + - 0.9223133792 + - -2.1144e-06 + - - -1.2285894549 + - -0.9222618795 + - -2.1597e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index 7990459e93..c67b4e6faa 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.2637606008839823 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4566816205 + - -0.55721054 + - -0.2378641541 + - - 0.7220187695 + - 0.5878878419 + - 0.2856307093 + - - -0.6787614009 + - 0.6016838034 + - -0.2988580451 + - - -1.4086680564 + - -0.5922430049 + - 0.1344081004 + - - 2.3416550197 + - -0.6749474385 + - 0.2375676106 + - - 0.9055134845 + - -1.3936738663 + - -0.0811777742 + - - 1.237817083 + - 1.506875187 + - -0.0019009384 + - - 0.6404762575 + - 0.5939765515 + - 1.384075191 + - - -0.5971844656 + - 0.5698676515 + - -1.3868249282 + - - -1.1777565366 + - 1.5397044132 + - -0.02656238 + - - -1.7043215675 + - -0.4992364357 + - 1.0990017897 + - - -2.2418384353 + - -0.7338211192 + - -0.4206221802 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index 1eec50e333..7d90b239ff 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.69664680433866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8385305108 + - 0.1462125936 + - -1.4848e-06 + - - -0.6128109178 + - -0.0253179394 + - 5.3562e-06 + - - 1.6891031 + - -0.5176296134 + - 5.50131e-05 + - - -0.9596936486 + - -0.5757807033 + - -0.8835642333 + - - -1.123504696 + - 0.9404184531 + - -0.001997899 + - - -0.9602223135 + - -0.5723760615 + - 0.885483891 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index 452cc1e2e3..445c271395 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 120.1521782295365 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.929652233 + - 5.357e-07 + - -0.0362123409 + - - 0.5008331565 + - 4.195e-07 + - -0.0235073132 + - - 0.5568567009 + - -1.24597e-05 + - 1.091699997 + - - 1.0080278444 + - -0.9101051383 + - -0.3666999612 + - - 1.0080299139 + - 0.9101118668 + - -0.3666821116 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 073d725a35..775baadea0 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {4,D} 4 O u0 p2 c0 {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.463589993847095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2527743045 + - -0.118555733 + - -0.0 + - - 0.0071312074 + - 0.0194558112 + - 0.0 + - - -1.2121321701 + - 0.0142070554 + - 0.0 + - - 2.1376242891 + - 0.4809430877 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index 15124c23f2..14e91f8530 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.330631512879354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.341e-07 + - 1.0176e-05 + - 1.2865480939 + - - 4.52e-08 + - -2.99339e-05 + - 0.0958185941 + - - 2.77e-08 + - 1.06908e-05 + - -1.1824789093 + - - 8.839e-07 + - 2.23298e-05 + - 2.348110056 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index ee4ff87024..a4c9063ccf 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.654314963664763 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8239588795 + - 2.786e-06 + - 0.0 + - - 1.1285148646 + - 1.2012836915 + - 0.0 + - - -0.2589880512 + - 1.2109129864 + - 0.0 + - - -0.9216314357 + - -2.1989e-06 + - 0.0 + - - -0.2589854051 + - -1.2109154257 + - 0.0 + - - 1.128517746 + - -1.2012817308 + - 0.0 + - - -2.270677204 + - -3.55e-08 + - 0.0 + - - 2.9057635912 + - 3.6366e-06 + - 0.0 + - - 1.6674434771 + - 2.1396541668 + - 0.0 + - - -0.8264484929 + - 2.1313698765 + - 0.0 + - - -0.8264360389 + - -2.1313786607 + - 0.0 + - - 1.6674527115 + - -2.1396493507 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index b24bda3b73..73716745cd 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.149147883493658 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1686754738 + - -0.1720594637 + - 0.0 + - - -0.2293151158 + - 0.5096459993 + - -0.0 + - - -1.0854447922 + - -0.3160791027 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index 413941c9fa..1fccad7c34 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.84796672676578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1893143134 + - -0.2231781463 + - 1.073e-07 + - - -0.1054203043 + - 0.5477485097 + - 1.387e-07 + - - -1.1829119402 + - -0.3397906554 + - -3.56e-08 + - - 2.0319664702 + - 0.4700412254 + - -1.1298e-05 + - - 1.2603724298 + - -0.8538353248 + - -0.8856706385 + - - 1.2603836867 + - -0.8538204139 + - 0.8856805572 + - - -0.2049398856 + - 1.1741540538 + - 0.8880790846 + - - -0.2049392941 + - 1.174154178 + - -0.8880788611 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 5804e9c4bb..34b4d21787 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -166.17837474393608 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.96197e-05 + - 6.0686e-06 + - -0.3404162589 + - - 0.5922936992 + - -1.1030419345 + - 0.1285860954 + - - -1.2514445101 + - 0.0386180764 + - 0.1286255866 + - - 0.6591969384 + - 1.0644059891 + - 0.1286066845 + - - -0.0001174294 + - 0.000124409 + - -1.4298677447 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index 01064d821c..1ccec81060 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.113228642011855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0961001352 + - -0.1219899955 + - -0.0 + - - -0.1243830418 + - 0.402918809 + - 0.0 + - - -1.1398253707 + - -0.1649503617 + - -0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index eb76b5a716..0a745d7d0d 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.27475391110951 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.698924052 + - 0.1880695004 + - -0.0 + - - -0.589667521 + - -0.0305172095 + - -0.0 + - - 1.1134633771 + - -0.8537621163 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index 0afaa064f2..e570164bf7 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 C u1 p1 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.159868792814045 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7628949559 + - - 0.0 + - 0.0 + - -0.5085966373 + isotopes: + - 12 + - 19 + symbols: + - C + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 7a350ecb78..31d5de0f27 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.44421524316089 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7075799232 + - - 0.0 + - 0.0 + - -0.6289599317 + isotopes: + - 16 + - 19 + symbols: + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index 87d133b719..fdd9c7eb04 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 224.41104556782332 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5240511022 + - - -2.6e-09 + - 0.0 + - -0.6625191154 + - - 0.9703917662 + - -0.0 + - 1.0779231785 + - - -0.9703917662 + - 0.0 + - 1.0779231785 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index f89576dd09..b6cd4102da 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.857399090356136 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5262594264 + - - 0.0 + - 0.0 + - -0.671853413 + - - 0.9388572259 + - -0.0 + - 1.1086353452 + - - -0.9388572259 + - 0.0 + - 1.1086353452 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 8474d26ae6..d2377f10c4 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.15991449659961 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6e-09 + - -0.0 + - 0.315739131 + - - -1.1325245047 + - 0.0 + - -0.208989239 + - - 1.1325245044 + - -0.0 + - -0.2089892383 + - - 0.0 + - 0.0 + - 1.4493930322 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index b1980e39b1..a9aefad6b2 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.80469546800971 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1303557232 + - -0.4013866813 + - 0.0001811821 + - - -1.1248375088 + - 0.2619470115 + - 6.07376e-05 + - - 1.1177135296 + - 0.0891442936 + - 0.0003975452 + - - -0.1024355212 + - -1.4971780893 + - 0.0001313048 + - - 1.0470069674 + - 1.0569030528 + - 0.000434294 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index ad7423f991..c3776607b0 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.548799754066874 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6011486806 + - 0.2101636463 + - -0.0 + - - -0.6052985755 + - -0.0543176378 + - -0.0 + - - 1.2354965208 + - -0.8264407754 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 97f479de89..4c2f18185f 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.15631545120206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6805316082 + - -0.4275306649 + - 0.0 + - - 1.5811003189 + - 0.3312352719 + - 0.0 + - - -1.0121464424 + - 0.0784560053 + - 0.0 + - - 0.7502095549 + - -1.5209162855 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 4bdc04b560..1e85934cb1 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.13255535434355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0864164063 + - -0.1950138182 + - -0.0 + - - -0.1288936087 + - 0.3778991738 + - 0.0 + - - -1.1235163202 + - -0.2473131548 + - 0.0 + - - -0.0162554426 + - 1.4662345598 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index 104e73a662..c695db8ea4 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u1 p0 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.716632079954792 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5585069035 + - -0.1738753065 + - -0.0 + - - 1.3594785412 + - 0.6143559264 + - -0.0 + - - -0.5888149952 + - 0.053611989 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index 7df2430d44..541a664db4 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.063148447154926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.072280608 + - -0.2401843842 + - -6.1972e-06 + - - -1.1662906994 + - 0.2323796667 + - 6.9326e-06 + - - 1.1413879928 + - 0.1247480449 + - 3.814e-06 + - - 0.0971851128 + - -1.3790409216 + - -3.77492e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index 099557bcd7..b9c80e2eb0 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p1 c-1 {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.201935709606495 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0807498924 + - -0.1226126087 + - 0.0 + - - -0.2380625103 + - 0.0277708666 + - 0.0 + - - -1.4036097197 + - 0.001629888 + - 0.0 + - - 1.4420967515 + - 0.7767254756 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 327bae20c1..e4c70f7c6a 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.95498559777883 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0908622992 + - -9.6799e-06 + - 0.0 + - - 0.7594960912 + - -2.05273e-05 + - 0.0 + - - -0.1270305245 + - 1.1758489247 + - -1.7e-09 + - - -1.3956219311 + - 0.7369808092 + - 0.0 + - - -1.3956553435 + - -0.7369441613 + - 0.0 + - - -0.1270746735 + - -1.1758625031 + - 0.0 + - - 2.6530768115 + - 0.9253173605 + - 0.0 + - - 2.6531304582 + - -0.9253046864 + - 0.0 + - - 0.2169195871 + - 2.1989245974 + - 0.0 + - - -2.2848999144 + - 1.3499289009 + - 0.0 + - - -2.2849434963 + - -1.3498786214 + - 0.0 + - - 0.2168610475 + - -2.1989447248 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index cef6466c6c..f137d2bf02 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.6137639672333086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0002689359 + - -1.154637392 + - -2.5e-09 + - - -1.0888252423 + - -0.3448967134 + - 0.0 + - - -0.7169224507 + - 0.9532303875 + - 0.0 + - - 0.7164210419 + - 0.9536294429 + - 0.0 + - - 1.0890230185 + - -0.344403055 + - 0.0 + - - -2.0433100034 + - -0.8404612695 + - 0.0 + - - -1.3742862615 + - 1.8056247681 + - 0.0 + - - 1.3735602203 + - 1.8062528917 + - 0.0 + - - 2.0437063521 + - -0.8396776267 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index dc037e6af1..f86a8e0e61 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.73875941884248 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7134656017 + - -0.1710442007 + - 0.0 + - - 0.6547465874 + - 0.3904911309 + - -0.0 + - - -0.6547484879 + - -0.3904964098 + - 0.0 + - - -1.7134625261 + - 0.1710489365 + - -0.0 + - - 0.5441106155 + - 1.4897644594 + - -0.0 + - - -0.5441238176 + - -1.4897706727 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index 0c7f5d65fa..b6360952dc 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.196305708549446 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7067970477 + - 0.0733862933 + - 0.098963282 + - - -0.7067999582 + - 0.0734996458 + - -0.0988938241 + - - 1.1435156687 + - 0.3227092799 + - -0.7775707808 + - - 1.0545635656 + - -0.8366054923 + - 0.3787645264 + - - -1.0546094308 + - -0.836214572 + - -0.3796016385 + - - -1.1434494302 + - 0.3219092106 + - 0.7779216875 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 5f794cb3ab..9a88bdea20 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.303750039024415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1863163269 + - 0.2657922298 + - 0.0006742138 + - - 0.8585163558 + - 0.6944452672 + - -0.0014049962 + - - -0.1733046361 + - -0.1851669176 + - -0.0003628965 + - - 0.1695777586 + - -1.480636089 + - -0.0001403866 + - - -1.74875481 + - 0.3619944035 + - 0.000292062 + - - 2.6643784139 + - 0.5986272464 + - 0.8287961766 + - - 2.6669983125 + - 0.5994053221 + - -0.8255822899 + - - 0.6138798698 + - 1.6717261975 + - 0.0004531278 + - - -0.5663780322 + - -2.1613070886 + - 0.0003037572 + - - 1.1401531239 + - -1.7465704828 + - -0.0003682026 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index e11d69e20b..1b47a69fad 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.563694850146575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5923984926 + - -0.024380524 + - 0.0688270747 + - - -0.735124387 + - 0.1512798258 + - -0.0221232974 + - - 1.0153268165 + - -0.9035355915 + - -0.194845481 + - - 1.1324290387 + - 0.7954297054 + - -0.1548115621 + - - -1.1486745946 + - -0.7801892265 + - 0.0227306018 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index 7275ceb95d..2c1f8fbfe7 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p2 c-1 {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.12994183935669 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117101151 + - -0.1397533404 + - 0.0 + - - -0.1113990397 + - 0.0172400302 + - -0.0 + - - -1.2298787004 + - 0.012222854 + - -0.0 + - - 1.5692361236 + - 0.7720331939 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index 93c64d66ae..4d0ebfb344 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.516044036693437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0710595236 + - - 0.0 + - 0.0 + - -1.2080119006 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index de59ae4a6d..ad19e85242 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c0 {1,T} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.327945922151315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 2.4769e-06 + - -0.4959063589 + - - -0.0 + - -1.0244e-06 + - 0.6483122641 + - - -0.0 + - -7.6906e-06 + - -1.5627476955 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 2c1e55178e..2f5c40b188 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.71078406621994 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0923622076 + - - 0.0 + - 0.0 + - -0.8312598688 + isotopes: + - 19 + - 1 + symbols: + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index a811f6a7b1..62d90f9f6a 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p1 c-1 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.28450687294143 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -8.41134e-05 + - 0.7357997181 + - - 0.0 + - 0.0001561952 + - -0.4272179527 + - - -0.0 + - -0.0005886861 + - -1.4242726397 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index f05a93379f..b8beb6db17 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.679848260761357 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7075051338 + - -0.1127480467 + - -0.0597311666 + - - 0.7075051338 + - 0.1127480467 + - -0.0597311666 + - - -1.0147027503 + - 0.6289117891 + - 0.477849273 + - - 1.0147027503 + - -0.6289117891 + - 0.477849273 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index 5cc44885e4..c1294404bf 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.769862824527924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1030486621 + - - -0.9654222015 + - -0.0 + - -0.8243890478 + - - 0.9654222015 + - 0.0 + - -0.8243890478 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 6bf7351059..0534dea567 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 O u0 p3 c-1 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.829272937774327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1072197758 + - - 0.0 + - 0.0 + - -0.8577582061 + isotopes: + - 16 + - 1 + symbols: + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index aeb2c2974e..36e34769d0 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.617268120327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1149895385 + - -0.0179666658 + - -0.0 + - - -0.1348758805 + - 0.4214282757 + - 0.0 + - - -1.1522067905 + - -0.1738060997 + - 0.0 + - - 1.1069932986 + - -0.9943875306 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 9f6667dd55..e7d8898a47 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.49735376063234 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1082169676 + - - 0.0 + - 0.0 + - -0.8657357406 + isotopes: + - 16 + - 1 + symbols: + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 5da0893cc0..4d1eca85b0 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.284969749926306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6829283215 + - -1.50732e-05 + - -0.1524625073 + - - 0.7182161335 + - 1.71124e-05 + - 0.1399041009 + - - -1.042798201 + - -0.8113202521 + - 0.3408828255 + - - -1.0428018053 + - 0.8113814084 + - 0.340730028 + - - 1.1203691891 + - -9.25432e-05 + - -0.7336081096 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index 9337019349..394dc4b8c3 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.0293979269412086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6818983997 + - -0.0270917972 + - 0.0510188203 + - - -0.6684498835 + - 0.1261120608 + - -0.0173938942 + - - 1.2381600256 + - 0.8852314293 + - -0.0815782817 + - - 1.1149271297 + - -0.9992505665 + - -0.1331047464 + - - -1.0968784858 + - -0.7323265657 + - 0.04772126 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index ce0fff7c08..34fcd3eed3 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.9926921622328 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7040430081 + - 0.2255010502 + - 0.0 + - - -0.5454750739 + - -0.1551391827 + - -0.0 + - - 1.2483106628 + - -0.7439862888 + - -0.0 + - - -1.1087681207 + - 0.6320934495 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index 18309f27e3..05b8b9b688 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 170.01807996971866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6230339425 + - -0.0337649067 + - -0.0 + - - -0.6094021341 + - 0.1306457625 + - -0.0 + - - 1.0676936318 + - -1.029567246 + - 0.0 + - - 1.2227694436 + - 0.8745376926 + - -0.0 + - - -1.1534496578 + - -0.6875471058 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index cd764522fb..abb42db8f4 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c+1 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.72694236296562 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1043463203 + - 0.111810805 + - 0.0 + - - -0.1109514145 + - -0.01009522 + - -0.0 + - - -1.2303854134 + - -0.0172775537 + - -0.0 + - - 1.6740212322 + - -0.6956946902 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index 304f61c2f4..e73e4ddde2 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.56173264627448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0843886344 + - 0.1180619174 + - -0.0 + - - -0.5918457557 + - -0.0084787924 + - -0.0 + - - 1.3862687711 + - -0.800355868 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 9e87294993..e383ddab77 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.373908974783003 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6900668133 + - 0.1201402477 + - -0.0 + - - -0.7171047545 + - -0.0157446558 + - 0.0 + - - 0.933408284 + - -0.8194200796 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index f6990b6795..6163973532 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u0 p3 c-1 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.72210643652002 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7917354693 + - - 0.0 + - 0.0 + - -0.7037648616 + isotopes: + - 16 + - 19 + symbols: + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index 63c8e6e33d..0a3c14d7a6 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u2 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.54984038676342 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1296151357 + - - 0.0 + - 0.0 + - -0.90730595 + isotopes: + - 14 + - 1 + symbols: + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index fdf9df4baa..4c85772032 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.35963553222822 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6317504157 + - 0.1228336563 + - -0.0 + - - -0.5845546646 + - 0.1000737871 + - -0.0 + - - 1.4059020891 + - -0.6548223429 + - 0.0 + - - -1.104521931 + - -0.7826961045 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index 374682c6c0..49f9a14d5f 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.073319045390623 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2695768858 + - -0.6763774882 + - -1.8336e-06 + - - 6.12e-08 + - 0.1251782042 + - -9.3484e-06 + - - -6.8987e-06 + - 1.4523625993 + - -1.517e-07 + - - -1.2695703268 + - -0.6763881262 + - 1.9974e-06 + - - 1.3128250555 + - -1.3286692718 + - -0.876086718 + - - 1.314506396 + - -1.3257331295 + - 0.8781902795 + - - 2.1505532613 + - -0.0362567623 + - -0.0018831419 + - - -0.9246552818 + - 2.0163467271 + - 0.0001800235 + - - 0.9246340063 + - 2.0163589891 + - -0.0001620549 + - - -2.150551245 + - -0.0362731163 + - 0.0015586903 + - - -1.3143518578 + - -1.3259962469 + - -0.8780096912 + - - -1.3129586631 + - -1.3284283242 + - 0.8762686304 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 1a608f46c7..816379f411 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.16072954020735 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1577693359 + - -0.1238307159 + - 0.0 + - - -0.044812105 + - 0.0175475058 + - -0.0 + - - -1.2061907506 + - 0.0154433113 + - 0.0 + - - 1.8140132832 + - 0.6379834857 + - -0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index d258bea075..9b2e05c544 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {2,T} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.765212386714346 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -8.37013e-05 + - 1.1723919822 + - - 0.0 + - 8.50498e-05 + - 0.0219533991 + - - -0.0 + - -2.87182e-05 + - -1.1777193566 + - - 0.0 + - 0.0001366049 + - 2.2337291662 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 3d04497465..efae551142 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.251811004960764 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.646302204 + - -1.3956354157 + - 4.93628e-05 + - - -0.5175141763 + - 0.099892497 + - 2.36944e-05 + - - -1.5830743665 + - 0.899417151 + - -7.91872e-05 + - - 0.8312778125 + - 0.684411271 + - 0.0001097763 + - - 1.9670214037 + - -0.0055668525 + - -8.80857e-05 + - - -1.6930575423 + - -1.6946214471 + - -0.000173875 + - - -0.1636643346 + - -1.8286231476 + - -0.8786732674 + - - -0.1640599076 + - -1.8285259995 + - 0.8790396278 + - - -2.589760542 + - 0.5013709482 + - -0.0001754992 + - - -1.4740115877 + - 1.9771740295 + - -8.01944e-05 + - - 0.870493071 + - 1.7696591372 + - 0.0003259513 + - - 1.9807544944 + - -1.0883042076 + - -0.0003212893 + - - 2.9248555325 + - 0.4967587825 + - -3.48183e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index d36da60282..49936016b8 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.177613705744758 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.2058575763 + - - 0.0 + - 0.0 + - -0.1030918521 + - - 0.0 + - 0.0 + - -1.2599815853 + - - 0.9409077998 + - 0.0 + - 1.7316312006 + - - -0.9409077998 + - 1.805e-07 + - 1.7316312006 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index ba53615985..9544857221 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.66057925217538 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1872042064 + - -0.5892222772 + - 0.0 + - - 1.2187839119 + - 0.0225855867 + - 0.0 + - - 5.331e-07 + - 0.8363610345 + - 0.0 + - - -1.2188047289 + - 0.0226210074 + - 0.0 + - - -2.1871918639 + - -0.5892391174 + - 0.0 + - - 1.68374e-05 + - 1.4799133529 + - -0.8807529167 + - - 1.68374e-05 + - 1.4799133529 + - 0.8807529167 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index 5557efcefd..58a14f3654 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.7158818121878 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3388410666 + - 0.0 + - 0.9799468426 + - - 1.1765606731 + - 0.0 + - 0.302415749 + - - 1.2082537354 + - 0.0 + - -1.0780435511 + - - 0.0 + - 0.0 + - -1.7601344244 + - - -1.2082537354 + - -1.72e-08 + - -1.0780435511 + - - -1.1765606731 + - -6.45e-08 + - 0.302415749 + - - -2.3388410666 + - 3.75e-08 + - 0.9799468426 + - - 0.0 + - 0.0 + - 1.0254841168 + - - 2.1577895972 + - 0.0 + - -1.5936852714 + - - 0.0 + - 0.0 + - -2.8419816317 + - - -2.1577895972 + - 7.85e-08 + - -1.5936852714 + - - 0.0 + - 0.0 + - 2.105738663 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index 290514271d..17bca867ed 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.20075114790942 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.5777e-05 + - 2.2429e-06 + - 1.25003e-05 + - - -0.2144461387 + - -0.8913654053 + - -0.5856307938 + - - -0.5317227304 + - -0.0523123193 + - 0.9476202669 + - - 1.070011562 + - 0.0622894796 + - 0.1871896801 + - - -0.324057355 + - 0.8813747877 + - -0.5492541546 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 17e2757366..b869f8d2be 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.821783439700741 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1495351868 + - -0.0198500478 + - 3.9787e-06 + - - -0.6592572478 + - 0.0866795386 + - 1.0498e-06 + - - 1.5171529942 + - -0.5205443126 + - 0.8917568973 + - - 1.5170887799 + - -0.5212561638 + - -0.891374127 + - - 1.5172108505 + - 1.0043411913 + - -0.0004283536 + - - -0.9005477806 + - -1.2303130457 + - 4.914e-06 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 241214c9d6..859f6b4735 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.7696214315151 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.61274e-05 + - 1.82073e-05 + - -0.1484052646 + - - 0.344760323 + - -0.9545212294 + - 0.2967708666 + - - -0.9991067171 + - 0.1787229703 + - 0.2968440109 + - - 0.6544431582 + - 0.7756890156 + - 0.2968167098 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index 6fb29c4ad6..7c27710a86 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.41409963935892 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5841160363 + - -0.0289243928 + - 0.0 + - - -0.6643464052 + - 0.1546970861 + - -1.5e-09 + - - 1.2439644037 + - 0.8372937182 + - 0.0 + - - 1.0640097685 + - -1.0110226802 + - 0.0 + - - -1.1622455536 + - -0.7356042841 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 5c2ff00605..97c82b79a1 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.36502369485362 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6645920876 + - -0.0203784853 + - 8.151e-07 + - - -0.7468365293 + - 0.1223609799 + - 1.2417e-06 + - - 1.0241890919 + - -0.5439739355 + - 0.8902419114 + - - 1.0839109172 + - 0.9834889437 + - -0.0002060557 + - - 1.0241493608 + - -0.5443176426 + - -0.8900523883 + - - -1.1451096614 + - -0.7518142932 + - 1.7079e-06 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index 60d1363b51..240d11c2bc 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.304039507881292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5455214909 + - -2.676e-06 + - 1.9934e-06 + - - 0.7952412615 + - 1.7818e-05 + - -1.35605e-05 + - - -1.0295882052 + - -0.6658617435 + - -0.7748761538 + - - -1.0297854046 + - 1.0040287138 + - -0.1890695115 + - - -1.0294275369 + - -0.3382934586 + - 0.9640421892 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index f9580291c4..f0c8523df9 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.9630194369584455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5739933176 + - -1.14398e-05 + - -0.0133677092 + - - 0.7894550931 + - -5.3756e-06 + - -0.0072625702 + - - -1.0010866888 + - -0.9074666013 + - -0.4563258459 + - - -0.8695627643 + - 0.0004269137 + - 1.0516133539 + - - -1.0010313862 + - 0.9071513312 + - -0.4569806914 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 176b946ea4..53cce0235d 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.019554045570154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1413370088 + - -0.6400672172 + - 0.0960228834 + - - 1.2380748635 + - 0.055083936 + - -0.033961046 + - - 0.0602528856 + - 0.9333095461 + - -0.2072852861 + - - -1.0790580166 + - 0.4369205845 + - 0.4324915834 + - - -1.5475586055 + - -0.775530866 + - -0.1353451042 + - - -0.103088903 + - 1.0677524197 + - -1.2834884811 + - - 0.2855879996 + - 1.9041570529 + - 0.2311440801 + - - -1.7913165425 + - -0.6409077683 + - -1.1946662047 + - - -2.4464086661 + - -1.0496069554 + - 0.4095966877 + - - -0.8062836787 + - -1.5734646015 + - -0.0351303157 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index b39717e600..47be618f6c 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.08279794003832 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6349415293 + - -1.8e-08 + - -2.7967e-05 + - - -0.7519099532 + - 2.68e-08 + - -2.6113e-06 + - - 0.9858792446 + - 0.8932867424 + - -0.5153967786 + - - 0.9857823266 + - -0.0001216023 + - 1.0311953487 + - - 0.9858788317 + - -0.8931652728 + - -0.5156072669 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index ddb5438e92..218540ea87 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.4571656150098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3547645253 + - -0.4009203287 + - 6.524e-07 + - - 0.4736214814 + - 0.732551372 + - -1.34076e-05 + - - -0.8267921295 + - 0.4324993797 + - 1.91618e-05 + - - -1.2841556715 + - -0.6744123649 + - -1.17146e-05 + - - 1.1859780554 + - -1.0105552233 + - -0.8855957171 + - - 2.3596371086 + - 0.0083987989 + - -0.0014519134 + - - 1.187938398 + - -1.0089458236 + - 0.8870866614 + - - -1.417114416 + - 1.3565158858 + - 4.30619e-05 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index 58f6ba2fff..e3ddc8594b 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.135016938626414 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1205607674 + - -0.2235110839 + - -0.0217779293 + - - -0.0232868127 + - 0.6058374045 + - 0.0196519981 + - - -1.1528679801 + - -0.2709957902 + - 0.1015696084 + - - 1.9653913881 + - 0.4643050459 + - -0.0251862182 + - - 1.135238238 + - -0.8357771916 + - -0.9265516916 + - - 1.1680016381 + - -0.8640358105 + - 0.8603009227 + - - -1.5827575261 + - -0.1021584549 + - -0.7476682889 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index d0582c8f56..e33bdee031 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {5,S} 8 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.057936472881746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4466473529 + - -1.2377706363 + - -1.39574e-05 + - - -0.6097063702 + - -0.0466539593 + - -5.2292e-06 + - - -1.6257953575 + - 0.5789865278 + - 2.81526e-05 + - - 0.5246649707 + - 0.7534088251 + - -4.50397e-05 + - - 1.7479816107 + - 0.0038467002 + - 2.68093e-05 + - - 1.8245118474 + - -0.6135248515 + - 0.8919082928 + - - 1.8243230876 + - -0.6140388883 + - -0.8915100734 + - - 2.5134419091 + - 0.7740635207 + - -0.0002757142 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index 7c120bcdd1..9dc3c7f297 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.111409125376257 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6293830052 + - -0.1346781787 + - -2.41209e-05 + - - 0.3531812208 + - 0.5101402571 + - 2.57007e-05 + - - -0.6715390557 + - -0.434849917 + - 4.09795e-05 + - - -1.7177774441 + - 0.0801356292 + - -3.6362e-05 + - - 2.1723924159 + - 0.172073947 + - -0.8916942377 + - - 1.4957708752 + - -1.2158351894 + - 0.0009376955 + - - 2.1730818543 + - 0.1735726436 + - 0.890699702 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index f2e87f08b8..0a54b665b2 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.33623392194527 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9770280044 + - -0.7223124014 + - -0.135842628 + - - 1.3221841472 + - 0.6026636666 + - 0.2332228384 + - - -0.1048992495 + - 0.7068244277 + - -0.2611389129 + - - -0.8835961218 + - -0.2932904222 + - 0.3627583518 + - - -2.2214482476 + - -0.2701841236 + - -0.0703724933 + - - 1.4220562935 + - -1.5571157445 + - 0.2902567689 + - - 2.0022058141 + - -0.8547986892 + - -1.2200519199 + - - 3.0027355027 + - -0.7714882656 + - 0.2309634533 + - - 1.3235242468 + - 0.735236268 + - 1.3180446639 + - - 1.888719434 + - 1.4364567078 + - -0.1896169141 + - - -0.5223130513 + - 1.6976312393 + - -0.0339989316 + - - -0.1401750859 + - 0.5754331193 + - -1.3535020961 + - - -2.7524677206 + - -1.0612556925 + - 0.4548720994 + - - -2.2942364801 + - -0.4469795678 + - -1.1505736161 + - - -2.6984679053 + - 0.6912545866 + - 0.1563268528 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 003b70ca8c..470cc23f3b 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.86874419072983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.3476e-06 + - -5.65681e-05 + - 0.0 + - - -0.9473546937 + - -0.5139237509 + - 0.0 + - - 0.0283042205 + - 1.0771798891 + - 0.0 + - - 0.9190645586 + - -0.5629167295 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index 9f0af5b7d0..3fdea90c89 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.92050224113377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6104612109 + - -0.0161605303 + - 5.107e-07 + - - -0.8121890396 + - 0.1433369302 + - 1.784e-06 + - - 1.0717145299 + - -0.5431806777 + - -0.8821161383 + - - 1.09692835 + - 0.9750323992 + - -0.0001563646 + - - 1.0717607294 + - -0.5429216648 + - 0.8822517629 + - - -1.2178475973 + - -0.795325386 + - 5.1877e-06 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index ec40827b71..3c401fa2e4 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.951531358347694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6258391663 + - -0.0124440418 + - 4.88052e-05 + - - -0.7988418585 + - 0.1529064409 + - 2.10664e-05 + - - 0.961010315 + - -0.5817892712 + - -0.8778619313 + - - 1.1257181275 + - 0.9548124857 + - 0.0018531399 + - - 0.9610689062 + - -0.5853557602 + - 0.8755690194 + - - -1.2109393369 + - -0.7833482894 + - -5.237e-07 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 32111da7a1..85f67a9937 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.461839363148666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7060102127 + - -5.297e-07 + - 0.0177552676 + - - 0.7482210375 + - -2.947e-07 + - -0.1211063759 + - - -1.115235154 + - 0.8767778765 + - -0.4838896748 + - - -1.0714174799 + - -6.5448e-05 + - 1.0513726399 + - - -1.1152498236 + - -0.8767056043 + - -0.48400599 + - - 1.1502074588 + - 0.8121580617 + - 0.3288693399 + - - 1.1502090122 + - -0.8121596449 + - 0.3288667109 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index 9daa92f604..90252abb9c 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.095361879991128 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2149825493 + - -3.9001e-06 + - 0.0449957477 + - - -0.7527550034 + - -2.36449e-05 + - -0.3649498427 + - - 0.0530635726 + - -1.1870921926 + - 0.163846212 + - - 1.5202612844 + - -0.7754637341 + - -0.0312441694 + - - 1.5202789812 + - 0.7754584979 + - -0.0311073733 + - - 0.0530408466 + - 1.1871116832 + - 0.1637390951 + - - -2.7359206986 + - 0.8819808428 + - -0.3323101927 + - - -2.3039652764 + - -0.0002606481 + - 1.1348041564 + - - -2.7360771213 + - -0.8817108425 + - -0.3327405775 + - - -0.6853160276 + - -7.36855e-05 + - -1.4605041046 + - - -0.1698031068 + - -1.3103085757 + - 1.2292419689 + - - -0.1962120258 + - -2.1275470851 + - -0.3302936617 + - - 2.1652474348 + - -1.1882483998 + - 0.7443990878 + - - 1.894687396 + - -1.1534533076 + - -0.9839240586 + - - 1.8949716323 + - 1.1536191647 + - -0.9836119547 + - - 2.1650781632 + - 1.1880731941 + - 0.7447823098 + - - -0.1699571138 + - 1.3105334246 + - 1.2290819417 + - - -0.1961760486 + - 2.1274756617 + - -0.3306029314 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index 3b0b45ca23..beef08debf 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -107.50537381097175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5047153108 + - - -1.1015957955 + - 1.7e-09 + - -0.2907624355 + - - 1.1015957955 + - -1.7e-09 + - -0.2907624355 + - - 0.0 + - -0.9112486746 + - 1.1027159012 + - - 2.44e-08 + - 0.9112486746 + - 1.1027159012 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 265784b975..be5d3f4f8a 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 92.77515184421608 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1001940936 + - - -0.9992055561 + - -0.0 + - -0.3005822808 + - - 0.9992055561 + - 0.0 + - -0.3005822808 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index d58ea427f6..9ef31fb0b1 100644 --- a/input/reference_sets/main/Methyleneamidogen anion.yml +++ b/input/reference_sets/main/Methyleneamidogen anion.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.21714014782866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4878159788 + - - 0.0 + - 0.0 + - -0.749273603 + - - 0.9273314686 + - -0.0 + - 1.1590086897 + - - -0.9273314686 + - 0.0 + - 1.1590086897 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index 78ac5e85db..fa76c02a7a 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.57165387946283 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5007246046 + - - 0.0 + - 0.0 + - -0.7349428539 + - - 0.937474576 + - -0.0 + - 1.0701264898 + - - -0.937474576 + - 0.0 + - 1.0701264898 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 53691a5066..5cc26ee19a 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.12612577820252 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1600067534 + - - 0.0 + - 0.0 + - -0.9600405206 + isotopes: + - 12 + - 1 + symbols: + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index 4360e1f889..4ab335146f 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 260.76806176332633 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.53306e-05 + - -8.41919e-05 + - 0.0 + - - 0.0764720219 + - 1.0875135388 + - 0.0 + - - -0.9805217919 + - -0.4773506151 + - 0.0 + - - 0.9041417539 + - -0.6096577721 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index 3f9f2032c2..cdc7d44525 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.843553058821396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0390685402 + - -0.2189543143 + - -3.66e-08 + - - -0.0628510854 + - 0.6097213119 + - 3.653e-07 + - - -1.2237163405 + - -0.2781719131 + - -4.49e-08 + - - 1.0573787121 + - -0.8747058337 + - -0.8876988219 + - - 1.9433531315 + - 0.4107253025 + - -1.48787e-05 + - - 1.0573963223 + - -0.8746887729 + - 0.8877113565 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index 32297034f3..09e88720f6 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.94325464066095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0856953681 + - -0.1816616203 + - -1.2881e-06 + - - -0.1589513623 + - 0.5428342703 + - 2.3287e-06 + - - -1.1728922502 + - -0.2788524566 + - 3.761e-07 + - - 1.1370956855 + - -0.797653417 + - 0.8950223507 + - - 1.1367337814 + - -0.7982449144 + - -0.8946345983 + - - 1.8667472251 + - 0.5740135436 + - -0.0004016624 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 1a2b9dfbd9..0de305fa8d 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.730183607765975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7666426522 + - -0.2953445567 + - 0.1777647395 + - - -0.507583215 + - 0.1612890448 + - -0.5078972492 + - - 1.077027075 + - -0.526423158 + - 0.0559445519 + - - 0.3782604217 + - 1.1430786963 + - 0.1534994037 + - - -1.6055048746 + - -0.3710270178 + - 1.2533252076 + - - -2.5757531525 + - 0.4154375044 + - -0.0071465466 + - - -2.0819716418 + - -1.2717526136 + - -0.189265783 + - - -0.5692535249 + - 0.2384086667 + - -1.5874799894 + - - 0.8736348352 + - 1.888747336 + - -0.4536141587 + - - 0.1022078324 + - 1.4688175462 + - 1.1488670766 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index 10932b4627..417e2e2a1b 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.85916286388462 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0890928764 + - 0.6135054243 + - -0.0 + - - -6.7373e-06 + - 5.03678e-05 + - 0.0 + - - -1.0759605852 + - 0.6362404292 + - 0.0 + - - -0.0131263961 + - -1.2497899252 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index 3dd5504100..25414850e4 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,S} {3,D} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.71747536125163 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.107212639 + - 0.5659242938 + - 0.0 + - - -0.1428426874 + - -0.0354833901 + - 2.3e-09 + - - -0.1434020989 + - -1.2397422511 + - 0.0 + - - -1.053236686 + - 0.728858492 + - 0.0 + - - 1.7153079783 + - -0.1919405469 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index a3b5317143..40d97febdb 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u1 p1 c0 {2,D} 2 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.16072276931284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6088353476 + - - 0.0 + - 0.0 + - -0.5327309291 + isotopes: + - 14 + - 16 + symbols: + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index 404fcb3f1f..602e73550b 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u1 p0 c0 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 106.91544659885882 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6239793759 + - - 0.0 + - 0.0 + - -0.5348394651 + isotopes: + - 12 + - 14 + symbols: + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 07de3773ba..62d2397c8d 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.75212928912606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4576080186 + - - -1.0613247735 + - -0.0 + - -0.2002035081 + - - 1.0613247735 + - 0.0 + - -0.2002035081 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index faa5ddaa56..87000f5129 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.83416877160872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2764982757 + - -1.075791438 + - -9.8422e-05 + - - 1.714140828 + - 1.956e-07 + - 3.19e-08 + - - 2.2765034941 + - 1.0757894262 + - 9.82568e-05 + - - 0.2372647081 + - 1.639e-07 + - 1.661e-07 + - - -0.4254927241 + - -1.2135004228 + - 3.62723e-05 + - - -1.8110158333 + - -1.2050692206 + - 4.01447e-05 + - - -2.5006827991 + - 9.928e-07 + - -5.84e-08 + - - -1.8110156675 + - 1.2050703363 + - -4.01617e-05 + - - -0.4254922512 + - 1.2135010756 + - -3.60738e-05 + - - 0.141833995 + - -2.1319050234 + - 6.27994e-05 + - - -2.3525440023 + - -2.1412599478 + - 7.39624e-05 + - - -3.5829800057 + - 1.541e-07 + - -2.775e-07 + - - -2.3525439976 + - 2.141260652 + - -7.43196e-05 + - - 0.1418414585 + - 2.1319013381 + - -6.28015e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index 75901986f0..5e2c2c61b7 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.599018633572411 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3206131058 + - - -1.0919743092 + - -0.0 + - -0.1402682338 + - - 1.0919743092 + - 0.0 + - -0.1402682338 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 0ba29e01cf..5580056c38 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.541312930761897 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.317777914 + - 0.0003044586 + - -0.0034605072 + - - 0.1722086368 + - 6.233e-07 + - -0.0089350052 + - - 0.7273020422 + - 1.0779285406 + - 0.0023153957 + - - 0.7266853402 + - -1.0782487517 + - 0.0023148665 + - - -1.6542726228 + - -0.9025252683 + - -0.4994101619 + - - -1.6224110331 + - -0.0025367472 + - 1.040362711 + - - -1.6540083768 + - 0.9057925898 + - -0.494686567 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index 74c2bd070a..a502d20b0f 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p0 c+1 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 230.62950756950335 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.3e-09 + - -1.1113887148 + - - 0.0 + - -1.44e-08 + - 2.2e-09 + - - 0.0 + - 6.3e-09 + - 1.1113887129 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index e37b1bf9f9..7d7525594c 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.72748424380528 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6562271065 + - -1.0171246451 + - 0.0 + - - -0.065232113 + - -0.0001122266 + - 0.0 + - - 0.6560025679 + - 1.0173052856 + - -0.0 + - - -1.2551515756 + - -8.24422e-05 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index 32f179312d..f0c2a6cf1b 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.907834433364846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0511932749 + - -0.0615396122 + - -0.0 + - - -0.8002697321 + - 0.5268089954 + - 0.0 + - - -1.5335496935 + - -0.330186195 + - -0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index 11bc17d4da..68905e3f92 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.201377872043373 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5576985092 + - 0.1576390138 + - -0.0 + - - -0.619966207 + - -0.0410015939 + - -0.0 + - - 1.0558400917 + - -0.7754603451 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index e2e183d74c..fb9cd13b68 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p1 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.33005446848302 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1621894841 + - -0.5191791209 + - -0.0 + - - -1.0470027353 + - 0.254871325 + - 0.0 + - - 1.0750223891 + - 0.0700300092 + - -0.0 + - - 0.911169158 + - 1.0350431734 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index db2663ed61..d5bc927262 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p0 c+1 {1,D} {3,D} 3 N u0 p2 c-1 {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.17261092431384 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -3.74502e-05 + - 1.1902010872 + - - -0.0 + - 7.27488e-05 + - 0.0753845873 + - - 0.0 + - -3.08862e-05 + - -1.1073874651 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index e0e00a03f4..2e89a95fc5 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.294113632259354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5385433221 + - -0.0260916563 + - -4.0e-10 + - - 0.7309499368 + - 0.0064543392 + - 8.0e-10 + - - -1.0388981146 + - 0.0655034401 + - -0.87583556 + - - -1.0388981146 + - 0.0655034401 + - 0.87583556 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index 192ca65cf1..f55c3cd786 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.958934256869525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2470305305 + - -1.3433e-06 + - -3.0e-10 + - - -0.5837965152 + - -1.23e-08 + - 0.0 + - - -1.0695559014 + - 1.0807150106 + - -1.4e-09 + - - -1.0695620252 + - -1.0807121452 + - -1.4e-09 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index e6bf0fd2d7..4d9443a112 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 S u0 p2 c0 {6,S} {8,S} 8 S u0 p2 c0 {1,S} {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.837734139435323 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1860568416 + - -0.8086952063 + - 0.5019390409 + - - 2.1201115103 + - 0.9761449149 + - -0.5019473414 + - - 0.8086596935 + - 2.1859886896 + - 0.5020162627 + - - -0.976105749 + - 2.1200602739 + - -0.5020078637 + - - -2.1860568416 + - 0.8086952063 + - 0.5019390409 + - - -2.1201115103 + - -0.9761449149 + - -0.5019473414 + - - -0.8086596935 + - -2.1859886896 + - 0.5020162627 + - - 0.976105749 + - -2.1200602739 + - -0.5020078637 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index c5353df33d..e3aee9478c 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.913515167104435 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3440798952 + - 0.0 + - 1.7018265093 + - - 0.6924921461 + - 0.0 + - 0.5303488013 + - - 1.392998352 + - 0.0 + - -0.6571908725 + - - 0.6933054141 + - 0.0 + - -1.85652283 + - - -0.6933054141 + - -5.15e-08 + - -1.85652283 + - - -1.392998352 + - -3.87e-08 + - -0.6571908725 + - - -0.6924921461 + - 4.63e-08 + - 0.5303488013 + - - -1.3440798952 + - 4.48e-08 + - 1.7018265093 + - - 2.4741830628 + - 0.0 + - -0.625387434 + - - 1.2376538959 + - 0.0 + - -2.7908341616 + - - -1.2376538959 + - -1.812e-07 + - -2.7908341616 + - - -2.4741830628 + - -6.81e-08 + - -0.625387434 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index 043e1e1981..b423d29171 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.630466794992532 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0004859948 + - -1.0658690108 + - 0.0027792537 + - - -1.0338772476 + - -0.0620029019 + - -0.0014942308 + - - -0.0005547527 + - 1.0736363428 + - 0.0014489655 + - - 1.0338721637 + - -0.0609971266 + - -0.0014801832 + - - -1.6584435537 + - -0.1325182408 + - -0.8943591494 + - - -1.6658328674 + - -0.1322079221 + - 0.8860720344 + - - -0.0008644458 + - 1.6978699836 + - 0.8914432737 + - - -0.0008557611 + - 1.704645895 + - -0.8837335061 + - - 1.6658835591 + - -0.1305873447 + - 0.8860948118 + - - 1.6585187734 + - -0.1309048625 + - -0.8943367171 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index be0116b098..a9493f2ea3 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.765846192926082 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.730794103 + - -0.3731647794 + - -3.3909e-05 + - - 4.6298e-06 + - 0.8477473981 + - 2.4399e-06 + - - -0.7308422162 + - -0.3731304686 + - 1.41581e-05 + - - 1.263924835 + - -0.5909209254 + - 0.9186874998 + - - 1.2638641407 + - -0.590902418 + - -0.9187949608 + - - -1.263922741 + - -0.5908615684 + - 0.9187706675 + - - -1.2639829419 + - -0.590843101 + - -0.9187117593 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index 205784f3fe..1b25731f83 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.23381299845892 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2556806851 + - -0.1315074788 + - 0.0 + - - -0.0226417922 + - 0.036177769 + - 0.0 + - - -1.1892079766 + - 0.0081051622 + - 0.0 + - - 2.1154304553 + - 0.5071369609 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index b7f5897b57..79408f9612 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c+1 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 197.6061104243375 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.4905e-06 + - 0.0 + - 0.5137366825 + - - 3.5531e-06 + - 0.0 + - -0.5866090001 + - - 2.85186e-05 + - 0.0 + - 1.6104519057 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 585e8328e3..1165009839 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.5332522916619 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.7996e-06 + - 5.84926e-05 + - -0.0755541902 + - - -0.0355211666 + - -0.9398575064 + - 0.2013856593 + - - 0.831957985 + - 0.4389616179 + - 0.2015288096 + - - -0.7964832154 + - 0.5004279478 + - 0.201519053 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index f2fcc14eb2..e69be6d01e 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.985631971127922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0874693878 + - -0.0 + - 0.2642897805 + - - 0.0 + - 0.0 + - -0.5946520242 + - - -1.0874693878 + - 0.0 + - 0.2642897805 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index a8eb5d0c12..3889f09f2e 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p1 c+1 {1,S} {3,D} 3 O u0 p2 c0 {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.43955451676729 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0616830383 + - 0.0 + - 0.2136329769 + - - 0.0 + - 0.0 + - -0.4272659099 + - - -1.0616830383 + - -0.0 + - 0.2136329769 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index 0593871bf5..23616588ee 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.9949985483571215 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4964319122 + - -0.3121305488 + - -0.1228842213 + - - 0.480942692 + - 0.6497705395 + - 0.0275530788 + - - -1.0289555855 + - -0.1253069115 + - -0.0019372012 + - - 1.6732481184 + - -0.5709024304 + - 0.7955815606 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 9fd9723f9d..7f972a7f43 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p1 c0 {1,S} {3,D} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.8949953727517581 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2773363026 + - -0.4680932102 + - 6.041e-07 + - - 0.5288525832 + - 0.7284056088 + - -3.543e-07 + - - -0.8214186071 + - 0.540525219 + - 1.02e-07 + - - -1.1587553327 + - -0.5895700895 + - 1.836e-07 + - - 0.5704618252 + - -1.1496150053 + - -4.1811e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 45770f29fe..bf5b97dbe9 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.03569065868317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1695986437 + - -0.7496438262 + - 0.0 + - - 1.1917768719 + - 0.6456804425 + - 0.0 + - - 9.59072e-05 + - 1.3622731018 + - 0.0 + - - -1.1916771449 + - 0.6458410593 + - 0.0 + - - -1.1697120074 + - -0.7494863042 + - 0.0 + - - -0.0001077826 + - -1.541252139 + - 0.0 + - - 2.1441656327 + - -1.2451496913 + - 0.0 + - - 2.1410308434 + - 1.1804103277 + - 0.0 + - - 0.0001645544 + - 2.4484165875 + - 0.0 + - - -2.1408576676 + - 1.1806962417 + - 0.0 + - - -2.1443502904 + - -1.244847471 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 3f49acc9d2..75c3ba021d 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.539999267429115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8462532073 + - 0.0291754429 + - 6.701e-07 + - - 1.1240013283 + - 1.2124123142 + - -8.27e-08 + - - -0.26341338 + - 1.1912114243 + - -8.763e-07 + - - -0.9321934797 + - -0.0257161683 + - -6.145e-07 + - - -0.2182050337 + - -1.2170505364 + - -4.613e-07 + - - 1.1659317156 + - -1.1821886083 + - 1.545e-07 + - - -2.2953762749 + - -0.1109780771 + - -7.582e-07 + - - 2.9277263605 + - 0.049120721 + - 1.661e-06 + - - 1.6403008579 + - 2.1638362307 + - -1.31e-07 + - - -0.8264592181 + - 2.1182583533 + - -2.1885e-06 + - - -0.7608159304 + - -2.1528654961 + - -4.88e-08 + - - 1.7195227968 + - -2.1124544816 + - 8.433e-07 + - - -2.6715108139 + - 0.7748660786 + - 1.31908e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index 6195a6c0bf..49bd25fb84 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.649894064874477 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8199082435 + - 3.3014e-06 + - 0.0 + - - 1.0942295132 + - 1.1930062922 + - 0.0 + - - -0.2862860716 + - 1.2056686253 + - 0.0 + - - -1.0713479953 + - -1.2124e-06 + - 0.0 + - - -0.2862788624 + - -1.2056675295 + - 0.0 + - - 1.0942360746 + - -1.1930053337 + - 0.0 + - - -2.3362615933 + - -4.0007e-06 + - 0.0 + - - 2.9035806607 + - 6.3978e-06 + - 0.0 + - - 1.629284426 + - 2.1402567066 + - 0.0 + - - -0.8294225548 + - 2.145642044 + - 0.0 + - - -0.8294107019 + - -2.1456442555 + - 0.0 + - - 1.6292955038 + - -2.1402537477 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 0aa2c505e5..681e696bba 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -14,6 +14,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.29338970637959 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7718368497 + - 4.0376e-06 + - 0.0 + - - 1.0795044982 + - 1.220280654 + - 0.0 + - - -0.2877451221 + - 1.2360571833 + - 0.0 + - - -1.042475229 + - -2.4254e-06 + - 0.0 + - - -0.2877374994 + - -1.2360575654 + - 0.0 + - - 1.0795119326 + - -1.2202781871 + - 0.0 + - - -2.2869004498 + - -3.5758e-06 + - 0.0 + - - 2.8540327634 + - 7.025e-06 + - 0.0 + - - 1.6367741768 + - 2.1481176374 + - 0.0 + - - -0.8548899455 + - 2.1573820474 + - 0.0 + - - -0.8548741778 + - -2.1573884249 + - 0.0 + - - 1.6367882016 + - -2.148111861 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index c8e6a3beed..7a6d815818 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -13,6 +13,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 85.34343038299507 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2201485883 + - -0.7674131287 + - 0.0 + - - 1.2069825322 + - 0.6277344084 + - 0.0 + - - 2.4599e-06 + - 1.3152130691 + - 0.0 + - - -1.2069753175 + - 0.627744368 + - 0.0 + - - -1.2201563678 + - -0.7674063133 + - 0.0 + - - -3.4533e-06 + - -1.3870276701 + - 0.0 + - - 2.1517302444 + - -1.3183674021 + - 0.0 + - - 2.1427253604 + - 1.1730684367 + - 0.0 + - - 1.02157e-05 + - 2.3975111162 + - 0.0 + - - -2.1427154102 + - 1.1730767238 + - 0.0 + - - -2.1517410611 + - -1.3183572751 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 8167d9dc24..9f88760112 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.679094356687116 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2435911071 + - 0.2647401477 + - 0.0357037926 + - - 1.345359762 + - 1.3217762898 + - -0.0450160732 + - - -0.0166634151 + - 1.0797690414 + - -0.0939107338 + - - -0.5103139181 + - -0.2247692826 + - -0.0575872232 + - - 0.4016955426 + - -1.2758981961 + - 0.011314102 + - - 1.7670826249 + - -1.0364782868 + - 0.0614511684 + - - -1.9527348908 + - -0.5299531981 + - -0.0909183406 + - - -2.9457849833 + - 0.3288396779 + - 0.1049750033 + - - 3.3081393121 + - 0.4571461985 + - 0.0713187652 + - - 1.7111072901 + - 2.3402573558 + - -0.0771169898 + - - -0.7024530704 + - 1.9132807784 + - -0.1742647597 + - - 0.0314397725 + - -2.2944408091 + - 0.0310480451 + - - 2.4581995397 + - -1.8675480527 + - 0.1186326295 + - - -2.1964778736 + - -1.5711854369 + - -0.2809881594 + - - -3.9762137711 + - 0.0036166889 + - 0.0613220399 + - - -2.772179766 + - 1.3750076693 + - 0.3239317675 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 60fcaed37e..7826955955 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 275.80060401537264 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2684697547 + - -0.8166405487 + - 0.0 + - - 1.2082938953 + - 0.606806686 + - 0.0 + - - 0.0001246194 + - 1.2879981232 + - 0.0 + - - -1.2081411516 + - 0.6069423087 + - 0.0 + - - -1.2686712384 + - -0.81638491 + - 0.0 + - - -0.0001098223 + - -1.1703545972 + - 0.0 + - - 2.1768127853 + - -1.4000517554 + - 0.0 + - - 2.1619751194 + - 1.1202038169 + - 0.0 + - - 0.0002225586 + - 2.3687399523 + - 0.0 + - - -2.1616843109 + - 1.1205574735 + - 0.0 + - - -2.1771224937 + - -1.3996518591 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 66709c711e..5092878fd4 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.36467359585685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4942050495 + - - 0.0 + - 0.0 + - 1.6669154048 + - - -1.4438618007 + - 0.0 + - -0.4794285066 + - - 1.4438618007 + - -0.0 + - -0.4794285066 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 8882e76d85..de6d0a9d1b 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.882098568693523 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3721363542 + - -0.0603466099 + - 0.3174299591 + - - 0.7984966823 + - 1.1727280501 + - -0.2078613218 + - - -0.6554668686 + - 1.2856223671 + - 0.2285603277 + - - -1.4468333625 + - 0.0636276609 + - -0.2330456058 + - - -0.7663448384 + - -1.2231107551 + - 0.2285739461 + - - 0.6924904132 + - -1.23828141 + - -0.207683072 + - - 2.3605875228 + - -0.1035411985 + - 0.1085573812 + - - 0.8411298902 + - 1.2078259287 + - -1.3109162502 + - - 1.3775086413 + - 2.0166898708 + - 0.170490739 + - - -1.0932905404 + - 2.2019161092 + - -0.173542206 + - - -0.6877297478 + - 1.3542822826 + - 1.3196013811 + - - -2.4738868201 + - 0.1087496199 + - 0.1350987771 + - - -1.5024321934 + - 0.0659837296 + - -1.3277727798 + - - -1.2831117175 + - -2.097291275 + - -0.1739058381 + - - -0.8045017533 + - -1.2884907792 + - 1.3196353202 + - - 1.1946787054 + - -2.1301251586 + - 0.1702560875 + - - 0.7320413778 + - -1.2770883386 + - -1.3107779708 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 4b89705f2e..093a18e3dd 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 134.500036825749 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1177392816 + - -1.0483e-06 + - -2.2934e-06 + - - -0.199783668 + - 4.4488e-06 + - 1.24399e-05 + - - -1.4788909668 + - -1.9305e-06 + - -6.9973e-06 + - - 1.6828114961 + - 0.9265745886 + - -9.4479e-06 + - - 1.6828006233 + - -0.9265834084 + - -9.4473e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index 9da0896e96..bbb0dc9def 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.07177490058621 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9644557292 + - -0.0384235024 + - 0.0671663318 + - - 0.6749844989 + - 0.749891151 + - -0.0848309602 + - - -0.5565885461 + - -0.1359338916 + - -0.0163146257 + - - -1.7416457959 + - 0.5329742181 + - 0.0610308391 + - - -0.5042447363 + - -1.348299226 + - -0.0350028593 + - - 2.0385056165 + - -0.8057370878 + - -0.7011143165 + - - 1.9993630263 + - -0.541462946 + - 1.0326220347 + - - 2.8279416827 + - 0.621898307 + - -0.011703781 + - - 0.6506003054 + - 1.2696303281 + - -1.0473462615 + - - 0.5934389986 + - 1.5237940964 + - 0.6831373403 + - - -2.5932785743 + - -0.000450296 + - 0.0561854682 + - - -1.7882026854 + - 1.5346993378 + - 0.0449020413 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index 52f8b79fc2..7412167a63 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.291136885092516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2652093736 + - -0.25990258 + - -1.2614e-06 + - - -4.56e-08 + - 0.5889218925 + - 1.7768e-06 + - - -1.2652095286 + - -0.2599025422 + - 2.2054e-06 + - - 1.3012448782 + - -0.905062343 + - -0.8804812609 + - - 1.3017518112 + - -0.9043183512 + - 0.8810018816 + - - 2.1648078083 + - 0.3567751882 + - -0.0005207417 + - - 1.28764e-05 + - 1.2452561852 + - 0.8741521712 + - - -1.25767e-05 + - 1.2452548352 + - -0.874149832 + - - -2.1648083322 + - 0.3567747579 + - 0.0003108347 + - - -1.3016404213 + - -0.9044541357 + - -0.880906314 + - - -1.30135484 + - -0.904926758 + - 0.8805769368 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 35db9a7eb9..fed3b13d21 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.859705672063048 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2278543457 + - -0.1619407523 + - 1.058e-07 + - - -0.1350853073 + - 0.4559337079 + - 3.5498e-06 + - - -1.2727201371 + - -0.2219535597 + - -8.55e-08 + - - 1.1673312239 + - -1.2504053852 + - 0.0001124321 + - - 1.7986439299 + - 0.1511969531 + - 0.8768777776 + - - 1.7985494706 + - 0.1510174079 + - -0.8770042802 + - - -0.1719868635 + - 1.5419980256 + - -1.6858e-06 + - - -2.2310925365 + - 0.2803712323 + - -7.7335e-06 + - - -1.2817386326 + - -1.3064146094 + - 2.0694e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index 49d86bd3fb..a200b4b53d 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.96544064250193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4297034002 + - -0.5019173161 + - 8.8876e-05 + - - 0.5444441521 + - 0.7315177611 + - -0.000142238 + - - -0.9264651535 + - 0.4221309229 + - 0.000159555 + - - -1.3889027516 + - -0.6878619269 + - -0.0001049424 + - - 1.235899333 + - -1.1170125024 + - 0.8778773913 + - - 1.2343637476 + - -1.1184113638 + - -0.8763680537 + - - 2.4824225145 + - -0.2211050314 + - -0.0010307326 + - - 0.7342044634 + - 1.3711453311 + - -0.8694541545 + - - 0.7345701253 + - 1.3717885821 + - 0.8686012043 + - - -1.5963325633 + - 1.3061021924 + - 0.0005767267 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 308cb35aef..11f2fe9696 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.57083370469451 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2186561476 + - -0.2407013277 + - -0.0219834402 + - - -0.0808877942 + - 0.5556121723 + - 0.0289893259 + - - -1.2948405409 + - -0.2960900622 + - -0.0177463317 + - - 1.2736423548 + - -0.9437474168 + - 0.8110886219 + - - 2.0887834528 + - 0.4137587118 + - 0.0335827057 + - - 1.2860678749 + - -0.8152402605 + - -0.9469523674 + - - -0.0926997223 + - 1.1684122873 + - 0.9428211843 + - - -0.1066526894 + - 1.2832022295 + - -0.790469834 + - - -2.2730328932 + - 0.1381198242 + - -0.165895121 + - - -1.2336752529 + - -1.3574300702 + - 0.1802674863 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index 58ba899d29..d097484bf5 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.9863282163992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.5002201455 + - 0.1003313123 + - 0.1475479502 + - - -0.1504987253 + - -0.0438156871 + - -0.4892430884 + - - 1.0350521114 + - 0.6151621044 + - 0.056391241 + - - 0.8219103564 + - -0.7822238632 + - 0.2477708775 + - - -1.3950489519 + - 0.3308578026 + - 1.2076805482 + - - -2.0712047229 + - -0.8238459099 + - 0.0501010388 + - - -2.0653948708 + - 0.901123697 + - -0.3322367544 + - - -0.147768052 + - -0.2717738831 + - -1.5523830144 + - - 0.934131946 + - 1.2211765332 + - 0.9512976606 + - - 1.8640023568 + - 0.8701862886 + - -0.5948031156 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 9135cda998..48c4dc4d4b 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.095539193958 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2390901184 + - -1.99869e-05 + - -2.32176e-05 + - - -0.2199611915 + - 0.000155129 + - -8.71927e-05 + - - -1.4176940777 + - -3.14496e-05 + - 1.84037e-05 + - - 1.6236207373 + - -0.0998973759 + - 1.014683267 + - - 1.6243685479 + - 0.9285702197 + - -0.4207388348 + - - 1.6238864414 + - -0.8291434755 + - -0.593443538 + - - -2.4804848217 + - -0.0001515233 + - 5.11454e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index ab02e8a3df..6c6b601943 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 131.29810800530663 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2649463489 + - -0.0271756583 + - -0.0381844928 + - - -5.685e-07 + - 5.843e-07 + - -0.0382338274 + - - -1.2649461524 + - 0.0271771558 + - -0.0381834896 + - - 2.3273888733 + - -0.0491504798 + - -0.0380528324 + - - -2.3273885014 + - 0.0491483979 + - -0.0380533634 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index 97c7f7fc97..4b35f86d4a 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.5479553235366 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1361537965 + - 0.7174562553 + - 0.0 + - - 0.0003060699 + - 1.4105496613 + - 0.0 + - - -1.1358847961 + - 0.7179315491 + - 0.0 + - - -1.1909674507 + - -0.6682425851 + - 0.0 + - - -0.0002404796 + - -1.3763166302 + - 0.0 + - - 1.1906662858 + - -0.6687196832 + - 0.0 + - - 2.0502000583 + - 1.3012369383 + - 0.0 + - - -2.0497836001 + - 1.30189739 + - 0.0 + - - -2.1465315387 + - -1.1749646788 + - 0.0 + - - -0.0004389978 + - -2.4589781091 + - 0.0 + - - 2.1460474534 + - -1.1756926039 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 549543ae29..4bfb59ebfd 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.0356660580653254 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0017147906 + - -1.1642739654 + - -0.3573476634 + - - -1.1531076213 + - -0.4458551112 + - 0.1742967955 + - - -0.7754162686 + - 1.0213633001 + - -0.0582519668 + - - 0.7720828253 + - 1.0239744483 + - -0.0574364526 + - - 1.154661509 + - -0.4423347979 + - 0.1736747629 + - - 0.0033039901 + - -2.1401529827 + - -0.0898239616 + - - -2.067510411 + - -0.738727059 + - -0.3416246049 + - - -1.2947832732 + - -0.6278356743 + - 1.2510706929 + - - -1.1564354375 + - 1.3604821048 + - -1.0207302905 + - - -1.1951650046 + - 1.6704995618 + - 0.7093058137 + - - 1.1887260502 + - 1.6733843031 + - 0.7115847558 + - - 1.1530556331 + - 1.3659017679 + - -1.0189297537 + - - 1.2979492503 + - -0.6246258505 + - 1.2501685631 + - - 2.0695330013 + - -0.731895449 + - -0.3432864046 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index 1db3a021c6..6c5652af10 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.80195184832929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2510995882 + - -0.5849420423 + - 0.615293634 + - - -1.6008678129 + - 0.1771442301 + - -0.5275712629 + - - -0.0920977582 + - 1.0433728393 + - -0.0356958733 + - - 1.0556123182 + - -0.3071103925 + - -0.0784258856 + - - 2.454062102 + - 0.0728393418 + - 0.3374842836 + - - 0.7456175798 + - -1.4231305779 + - -0.4079261137 + - - -3.162747415 + - -1.0750239934 + - 0.2689085046 + - - -2.5120586181 + - 0.0849965092 + - 1.4346090064 + - - -1.5767951107 + - -1.3516824434 + - 0.9934378131 + - - -1.3302271869 + - -0.4904377993 + - -1.3440856246 + - - -2.2604150709 + - 0.950245489 + - -0.9215276864 + - - 2.5582250871 + - 1.141501324 + - 0.5150011238 + - - 3.1461382169 + - -0.2442511775 + - -0.4417784371 + - - 2.7002614756 + - -0.4718555368 + - 1.249293568 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index f20a5cc0a0..2445e78a26 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.754322633871034 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.579149335 + - -1.2783758372 + - 0.7377414967 + - - 1.3085515858 + - -0.16522502 + - -0.2628029682 + - - 2.5157735138 + - 0.7425783426 + - -0.4573805974 + - - -0.0929849251 + - 0.8681622476 + - 0.2678053042 + - - -1.4507136872 + - -0.1816243206 + - -0.1738231942 + - - -1.3126330663 + - -1.2461173543 + - -0.7204828839 + - - -2.7964757772 + - 0.379158445 + - 0.2110495709 + - - 0.7035686339 + - -1.9127946625 + - 0.8624261808 + - - 2.403956064 + - -1.901311734 + - 0.3841611079 + - - 1.8560743153 + - -0.8630066227 + - 1.708476759 + - - 1.0019150261 + - -0.5966596636 + - -1.2158062323 + - - 2.7981820257 + - 1.2263339893 + - 0.4799468951 + - - 3.3670485728 + - 0.1496917261 + - -0.7955611435 + - - 2.3203268667 + - 1.5178190325 + - -1.1978150301 + - - -3.1808669449 + - -0.2054596586 + - 1.0478727636 + - - -2.7396279871 + - 1.4254832791 + - 0.5049532423 + - - -3.4794630618 + - 0.2591775282 + - -0.6283821864 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index e76a9027b5..8c84e4b367 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -189.1518879828395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.6561611684 + - -0.2229828144 + - 0.4823052784 + - - -1.5085646756 + - -0.0786087477 + - -0.2067522645 + - - -1.205050862 + - -0.7952962463 + - -1.1228001749 + - - -0.6976895414 + - 1.0879481223 + - 0.2923676042 + - - 0.6969210494 + - 1.0861188279 + - -0.3008064336 + - - 1.5087991071 + - -0.0757752145 + - 0.2076107814 + - - 1.2081433192 + - -0.7824598499 + - 1.1323276844 + - - 2.653895893 + - -0.2281242945 + - -0.4838478081 + - - -3.1199509702 + - -0.9814871889 + - 0.0974900642 + - - -1.2348725177 + - 1.9993694918 + - 0.0217621976 + - - -0.6686268359 + - 1.0439131441 + - 1.3806684628 + - - 1.2333925399 + - 2.0000054563 + - -0.0370712296 + - - 0.6680388007 + - 1.0337385993 + - -1.3887164762 + - - 3.1186058925 + - -0.9827317884 + - -0.0925309828 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index b951b87879..b0c287fd11 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.09277968437211 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9549818547 + - -0.208167747 + - -0.0002175346 + - - 1.8702699887 + - 0.1644829008 + - -1.4135e-06 + - - 0.4757201468 + - 0.6037377731 + - 0.0001778478 + - - -0.4757163677 + - -0.6037254251 + - 0.0001778553 + - - -1.8702688121 + - -0.1644793022 + - -1.418e-06 + - - -2.9549878339 + - 0.2081504869 + - -0.000217533 + - - 0.3007934405 + - 1.2244582655 + - -0.8784424184 + - - 0.3009524883 + - 1.224348565 + - 0.878906538 + - - -0.3009464331 + - -1.224336006 + - 0.8789062879 + - - -0.3007873746 + - -1.2244456832 + - -0.8784421647 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 39e2ed411f..a0f7dc135d 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.814584737437706 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0789580623 + - - 0.0 + - 0.0 + - -1.2633289964 + isotopes: + - 32 + - 1 + symbols: + - S + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index b453961ec5..a4b0879eed 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 F u0 p3 c0 {1,S} 7 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -295.70459703935757 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.5468355275 + - -1.2310281003 + - 0.8039157298 + - - -1.4414386787 + - 0.6183114332 + - -0.0335268635 + - - 0.2906166528 + - 0.7504321669 + - 1.3463879375 + - - 1.4414386787 + - -0.6183114332 + - 0.0335268635 + - - -0.2906166528 + - -0.7504321669 + - -1.3463879375 + - - 0.5468355275 + - 1.2310281003 + - -0.8039157298 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index cd9cced2df..bc61bae21c 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.17272960808798 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2315520489 + - 0.0 + - 0.3618033241 + - - -0.0 + - -0.0 + - -0.3618033241 + - - -1.2315520489 + - 0.0 + - 0.3618033241 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index a7e1b41013..2d546ef601 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.8653726280666098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4931962329 + - - 0.0 + - 0.0 + - -0.9863924658 + isotopes: + - 32 + - 16 + symbols: + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index 9048676ac5..5040294018 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,D} 4 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -95.2338842891405 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 5.62218e-05 + - - 0.0 + - 0.0 + - -1.4189793634 + - - -1.2288953849 + - 0.0 + - 0.7094334599 + - - 1.2288953849 + - 0.0 + - 0.7094334599 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index ad361175cc..1decb7c6c8 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -174.09379842926364 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0391834876 + - -0.6594088838 + - 0.8390121014 + - - -1.3566e-06 + - 7.1397e-06 + - -0.1545256749 + - - -0.6349436885 + - 1.0777908912 + - -0.8209723401 + - - 1.0391924876 + - 0.659335317 + - 0.8390598479 + - - 0.6349355502 + - -1.0777197161 + - -0.8210687021 + - - -1.6980590674 + - 0.0042020996 + - 1.0920938034 + - - 1.6980738799 + - -0.0042972 + - 1.0920697391 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index b83e086a9f..8b241679e2 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 O u0 p2 c0 {3,D} 5 O u0 p2 c0 {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.20427368412813 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.721e-07 + - -1.174990908 + - -1.2449446836 + - - -5.95e-07 + - -0.5010881548 + - -2.339e-07 + - - -1.5441352603 + - 0.7887459523 + - 4.232e-07 + - - 1.5441375384 + - 0.7887432996 + - 1.6019e-06 + - - -3.3789e-06 + - -1.1749974426 + - 1.2449408482 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index cf1d7f5cc0..e6d668a809 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 Cl u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.058962401007193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.20955e-05 + - 0.0004819846 + - 0.0002048507 + - - 0.6123786853 + - -1.1980366087 + - 1.1437719354 + - - -1.3644586633 + - 0.8592110551 + - 0.7208199874 + - - 1.281952125 + - 1.1510343381 + - -0.3890519514 + - - -0.5298502309 + - -0.8123788967 + - -1.4756122716 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index d69732db19..8909f9e599 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 C u0 p0 c0 {1,S} {2,S} {6,D} 6 C u0 p0 c0 {3,S} {4,S} {5,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -159.01507573024196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.658438466 + - 3.5171e-06 + - 4.471e-07 + - - -0.6584165481 + - 1.39643e-05 + - 4.538e-07 + - - -1.3838012542 + - -1.0987585292 + - 4.791e-07 + - - -1.3837845952 + - 1.0987973827 + - 3.358e-07 + - - 1.383805727 + - -1.098780469 + - 3.358e-07 + - - 1.3838238978 + - 1.0987754423 + - 4.786e-07 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index f45f1ba1ab..566b165035 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -223.74319939160463 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.68632e-05 + - -4.4503e-06 + - 3.48319e-05 + - - -0.1635155956 + - 0.2742434228 + - -1.2833374863 + - - -0.9279177136 + - 0.6244066424 + - 0.7058561539 + - - -0.1058550764 + - -1.30468219 + - 0.18896323 + - - 1.1972704768 + - 0.4060350916 + - 0.3884948811 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 6d3dd2975e..74a917dc87 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.76932699181812 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2581394684 + - -0.1281796339 + - 0.216397567 + - - -0.87406592 + - -0.2269209229 + - -0.4006373192 + - - -0.0334147617 + - -1.3770226618 + - 0.1429619849 + - - 1.4184217874 + - -1.0568925698 + - -0.1833896572 + - - 1.6535451423 + - 0.3721223938 + - 0.2966131041 + - - 0.1167399654 + - 1.2828852017 + - -0.0747923284 + - - -2.8337201321 + - -1.0310678115 + - -0.0009474331 + - - -2.184454131 + - -0.012293349 + - 1.2987770519 + - - -2.811693032 + - 0.7240194505 + - -0.1784590923 + - - -0.9661340421 + - -0.330542284 + - -1.4842199769 + - - -0.1656108366 + - -1.4338551414 + - 1.228290953 + - - -0.3574810562 + - -2.3291687681 + - -0.2830276413 + - - 2.1150568151 + - -1.7520014489 + - 0.288135025 + - - 1.5719857446 + - -1.1108688782 + - -1.2641456847 + - - 2.4885597825 + - 0.8517845051 + - -0.210108502 + - - 1.8375707641 + - 0.3991908667 + - 1.3707084771 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index 60e2747f15..e42eee7fcb 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.29782362782599 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1739816821 + - -0.76203059 + - 0.2020835868 + - - 1.2470525504 + - 0.6952483823 + - -0.2258737752 + - - -0.0033637746 + - 1.4387492069 + - 0.2369398919 + - - -1.2503522718 + - 0.6894796053 + - -0.2258566812 + - - -1.1703666203 + - -0.7674083753 + - 0.2020653707 + - - 0.0032840444 + - -1.3932508464 + - -0.2872944839 + - - 2.0149908021 + - -1.3356575482 + - -0.1860517256 + - - 1.1925729407 + - -0.8288667618 + - 1.3008092204 + - - 2.1507607015 + - 1.152355247 + - 0.1842014501 + - - 1.3221106392 + - 0.7378670081 + - -1.3162972149 + - - -0.0057155439 + - 2.4651011807 + - -0.1346440407 + - - -0.0034720588 + - 1.4960474983 + - 1.3313082479 + - - -2.1561561618 + - 1.1422986438 + - 0.1843630298 + - - -1.3257579812 + - 0.7318639995 + - -1.3162673367 + - - -2.0086980322 + - -1.3449809106 + - -0.1860091548 + - - -1.1886170553 + - -0.8342509614 + - 1.3007930377 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index 8251dc5e74..bcd23812b3 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.727332777923037 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.708169718 + - 1.99527e-05 + - -0.1669614924 + - - 0.979144753 + - 1.272447984 + - 0.2581201831 + - - -0.4217249643 + - 1.3612122349 + - -0.332387188 + - - -1.4874386724 + - -2.46824e-05 + - 0.2001606956 + - - -0.4216734646 + - -1.3612150281 + - -0.3323927247 + - - 0.9791860944 + - -1.2724206705 + - 0.2581260675 + - - 2.7175995658 + - 3.46783e-05 + - 0.249781499 + - - 1.8213053743 + - 1.8145e-05 + - -1.2574959131 + - - 0.9077659108 + - 1.3083596713 + - 1.3488382968 + - - 1.5548021125 + - 2.146979929 + - -0.0581298677 + - - -0.3763065437 + - 1.3706633397 + - -1.425034828 + - - -0.9256323197 + - 2.2747956163 + - -0.0165990996 + - - -0.925560741 + - -2.2748168742 + - -0.0166381098 + - - -0.3762409086 + - -1.3706320162 + - -1.4250395865 + - - 0.9078067005 + - -1.3083368977 + - 1.3488443392 + - - 1.5548667878 + - -2.1469375114 + - -0.0581269324 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index 80af8d1777..b102c8db4e 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.466697687161126 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4655551228 + - 0.1935529835 + - 0.0418055762 + - - -1.009863768 + - 0.0052065825 + - -0.3581350903 + - - -0.1236895345 + - 1.1632013151 + - 0.095061293 + - - 1.595791327 + - 0.5637996754 + - 0.0236228634 + - - 1.1107966897 + - -1.1927438224 + - -0.1114843901 + - - -0.3702795544 + - -1.2455204826 + - 0.2381044348 + - - -2.5601948176 + - 0.2495994058 + - 1.1291241395 + - - -2.8778111413 + - 1.1121406166 + - -0.3786244714 + - - -3.0797344058 + - -0.6382980975 + - -0.3064241711 + - - -0.9400482464 + - -0.066974666 + - -1.4493925769 + - - -0.2287004792 + - 2.0377978578 + - -0.5453456344 + - - -0.3703520506 + - 1.4519204817 + - 1.1187041084 + - - 1.285989277 + - -1.5374037194 + - -1.1306865264 + - - 1.7236488834 + - -1.7864407915 + - 0.5638776572 + - - -0.4977233914 + - -1.2257809707 + - 1.3250786051 + - - -0.8361871198 + - -2.1595343804 + - -0.136387885 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index fe282b1cb8..ddf914291e 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.40416070768793 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.001971905 + - -1.2450085745 + - 0.0045015345 + - - -1.1626196346 + - -0.4226244386 + - 0.1314091399 + - - -0.724638004 + - 0.9909379936 + - -0.2310190873 + - - 0.7299290773 + - 0.9864210018 + - 0.2336208938 + - - 1.1595497427 + - -0.426949582 + - -0.1370897228 + - - -1.5252605368 + - -0.4698138175 + - 1.1641437131 + - - -1.9412381121 + - -0.8143615087 + - -0.5242579521 + - - -1.334172415 + - 1.7548444395 + - 0.2496026131 + - - -0.7755467377 + - 1.1398053224 + - -1.3117039383 + - - 1.3427340025 + - 1.7501666349 + - -0.2431239827 + - - 0.7822520656 + - 1.128211157 + - 1.3152027983 + - - 1.9448346495 + - -0.8236095359 + - 0.5073595088 + - - 1.5088452358 + - -0.471883944 + - -1.1747623779 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 5d1412cec5..c0c50971e7 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.141279846914432 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2728790457 + - -0.7090341317 + - 0.2797647884 + - - 1.2729141922 + - 0.70901026 + - -0.2797058211 + - - -0.0550107695 + - 1.3298057467 + - 0.1394097056 + - - -1.2992400011 + - -7.334e-07 + - 2.84214e-05 + - - -0.0550124251 + - -1.3297861514 + - -0.1395110309 + - - 1.3335021917 + - -0.6716842043 + - 1.370510087 + - - 2.116662034 + - -1.2981951776 + - -0.0831527839 + - - 2.1166637362 + - 1.2981661565 + - 0.0832970566 + - - 1.3336639276 + - 0.671644299 + - -1.370442883 + - - -0.0152209253 + - 1.6804815769 + - 1.1706841397 + - - -0.3484250776 + - 2.1610880348 + - -0.4987403721 + - - -0.3484709586 + - -2.1611707611 + - 0.4984860958 + - - -0.0151551706 + - -1.6802925317 + - -1.1708419346 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index e651d503bf..5ec9acb1c9 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.411643010162928 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4064944281 + - -0.2246210124 + - 0.3598536304 + - - 1.1508486781 + - 0.4421656131 + - 0.0688112566 + - - 1.3026822312 + - 1.6710347635 + - -0.6989294852 + - - 2.25246e-05 + - -0.293050279 + - 2.4658e-06 + - - -5.21782e-05 + - -1.9602537158 + - 7.65731e-05 + - - -1.1507800555 + - 0.4422190046 + - -0.068900253 + - - -2.4064113932 + - -0.2245350245 + - -0.3601233365 + - - -1.3027288521 + - 1.6709025214 + - 0.6991219019 + - - 3.130801077 + - 0.5336502681 + - 0.6592182652 + - - 2.7880997087 + - -0.7652887785 + - -0.5114132113 + - - 2.2726458094 + - -0.9381365752 + - 1.1674397426 + - - 2.0794668809 + - 1.5286539335 + - -1.4551856004 + - - 1.594381723 + - 2.509613028 + - -0.0622352261 + - - 0.376662629 + - 1.9191032868 + - -1.2085254554 + - - -2.7881206652 + - -0.7652784476 + - 0.5110511126 + - - -3.1306781265 + - 0.5337838674 + - -0.659465404 + - - -2.2724945039 + - -0.937954829 + - -1.1677821384 + - - -0.3767193257 + - 1.9190349236 + - 1.208705457 + - - -2.0794261525 + - 1.5282434424 + - 1.4554202037 + - - -1.5946181933 + - 2.509557196 + - 0.0626190014 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index c809023e7b..49ef5268a7 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.857811662196141 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0841613557 + - -0.0643154728 + - 0.0 + - - -0.3374280147 + - 0.1290918712 + - -1.1419406816 + - - -1.3274576845 + - -0.154011201 + - 0.0 + - - -0.3374280147 + - 0.1290918712 + - 1.1419406816 + - - -0.3976343409 + - 1.1477232741 + - -1.5224945446 + - - -0.3449902792 + - -0.571016134 + - -1.9732410045 + - - -1.6157233361 + - -1.2045354319 + - 0.0 + - - -2.2317263461 + - 0.4551337021 + - 0.0 + - - -0.3976343409 + - 1.1477232741 + - 1.5224945446 + - - -0.3449902792 + - -0.571016134 + - 1.9732410045 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 7db4e943fc..3276e100c1 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.406528674493675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7991664389 + - -0.7399582804 + - -4.47768e-05 + - - 0.7993795811 + - 0.7397761087 + - -2.23334e-05 + - - -0.8510860791 + - 0.000148493 + - 0.0001279156 + - - 1.0786839045 + - -1.2482767585 + - 0.9127042548 + - - 1.0785035698 + - -1.2482487373 + - -0.9128648079 + - - 1.078864047 + - 1.2480134108 + - -0.9128267544 + - - 1.0790440975 + - 1.2479859849 + - 0.9127420896 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index 6598c2503d..c39be43f92 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.873223879481269 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2333059776 + - -1.1006991969 + - 0.0003397298 + - - 0.2752236762 + - 0.0592098182 + - 0.0072352037 + - - -1.3576078507 + - -0.118412449 + - -0.0001565369 + - - 0.86793397 + - 1.2639490444 + - 0.0001130605 + - - 2.0012671943 + - -0.9732692239 + - 0.7664507234 + - - 1.7312998264 + - -1.1528370933 + - -0.9705612675 + - - 0.6993303411 + - -2.0287003918 + - 0.1710341079 + - - 0.2947591952 + - 2.0899860059 + - -0.0179323679 + - - 1.8683533412 + - 1.3607128476 + - 0.0072723703 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index a69d1a0ee0..1277839c6d 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.46840598452073 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1830525139 + - 4.168e-07 + - 0.0 + - - -0.0037739364 + - 1.229481868 + - 0.0 + - - -1.2621810479 + - 0.7112280912 + - 0.0 + - - -1.2621801025 + - -0.7112289158 + - 0.0 + - - -0.0037721477 + - -1.2294812462 + - 0.0 + - - 0.2869417124 + - 2.2673991308 + - 0.0 + - - -2.1556431756 + - 1.3181165023 + - 0.0 + - - -2.1556389586 + - -1.31812245 + - 0.0 + - - 0.2869436075 + - -2.267398635 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 6e4bab06bd..f93a3109e5 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.241027810505869 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0427781671 + - -1.1422868548 + - 0.0474354297 + - - -0.3126059819 + - 1.3467e-06 + - 1.3681e-06 + - - -1.04279346 + - 1.1422773419 + - -0.0474289922 + - - 1.3464063547 + - 4.9971e-06 + - -5.911e-07 + - - -2.0057635814 + - -1.1435574018 + - -0.2447804221 + - - -0.5281367292 + - -1.9996815702 + - -0.04969848 + - - -2.0057895075 + - 1.1435291644 + - 0.2447517956 + - - -0.5281745769 + - 1.9996883651 + - 0.0496832927 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index 631f70ebc8..e9f6124a93 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.24415441212563 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8929753278 + - 0.0043711991 + - 0.000117087 + - - 1.1880531329 + - 1.2011464039 + - 2.60868e-05 + - - -0.1973537431 + - 1.1927861659 + - -0.0001219856 + - - -0.9067441446 + - -0.0065059164 + - -0.0001500222 + - - -0.1898341591 + - -1.1973321283 + - -0.0001199808 + - - 1.1990339743 + - -1.1950791605 + - 2.68523e-05 + - - -2.4117989328 + - -0.00248645 + - 0.000127996 + - - 2.975400758 + - 0.0090430621 + - 0.0001931476 + - - 1.7210413239 + - 2.1435778507 + - 2.12987e-05 + - - -0.7410227631 + - 2.1309915948 + - -0.0002545324 + - - -0.7257114347 + - -2.1394862421 + - -0.0002563782 + - - 1.7383037659 + - -2.133907006 + - 2.17241e-05 + - - -2.8027845764 + - 0.5167491415 + - -0.8765166548 + - - -2.8088230324 + - -1.0168850882 + - -0.004452279 + - - -2.8023927734 + - 0.508516005 + - 0.8818074729 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index f54242f0c8..7e345385c0 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 Cl u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.914562745183272 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -8.31585e-05 + - 0.0005735917 + - -0.2402961124 + - - 0.0843640595 + - -1.6777360051 + - 0.0282484232 + - - -1.496430756 + - 0.7657821377 + - 0.0282827505 + - - 1.4120960465 + - 0.9117514233 + - 0.028279219 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index 32d40a7ffb..c7e443675b 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 F u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -113.81207223732864 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.06167e-05 + - -2.29132e-05 + - 0.3265604155 + - - 1.0963776249 + - -0.6120610642 + - -0.0725755693 + - - -0.0181261284 + - 1.2555164727 + - -0.0725656617 + - - -1.0782785743 + - -0.643440133 + - -0.0725657127 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index ee4b320676..370d690161 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.070056116982653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7337516145 + - 1.1664571773 + - -0.0621358794 + - - -0.000142307 + - 4.4553e-06 + - 0.3856756591 + - - -1.3773638425 + - 0.0520519125 + - -0.062216266 + - - 0.6436074659 + - -1.2185596492 + - -0.0621731643 + - - 0.2587719158 + - 2.0718283402 + - 0.3168682489 + - - 1.7545742162 + - 1.1315078556 + - 0.3194264595 + - - 0.7800140162 + - 1.2370070665 + - -1.1631953643 + - - -1.9239159968 + - -0.8113847168 + - 0.3184048654 + - - -1.4617232569 + - 0.0550476913 + - -1.1632280119 + - - -1.8570357641 + - 0.9543971691 + - 0.3180761389 + - - 0.6829333815 + - -1.292869122 + - -1.1632395676 + - - 0.1027097401 + - -2.0856203674 + - 0.318302796 + - - 1.6646964691 + - -1.2596417467 + - 0.3180066791 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index 702d2c1cc5..98b6ac2f71 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.892441410075921 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9483391007 + - -0.8161192598 + - -0.3790592025 + - - -0.7309152509 + - 0.0187314889 + - -0.6750938386 + - - 0.5859963228 + - -0.2115464389 + - -0.0337154934 + - - -0.2515373971 + - 1.3286817795 + - 0.4998338063 + - - 0.7362153077 + - -1.2957438513 + - 1.0064833973 + - - 1.8138471574 + - -0.0129927779 + - -0.8917929498 + - - -2.8515214589 + - -0.2818783513 + - -0.6734613999 + - - -2.0296827224 + - -1.0483963168 + - 0.6805758034 + - - -1.9119140674 + - -1.7525205235 + - -0.9421479428 + - - -0.6689126851 + - 0.3558769251 + - -1.7057420099 + - - 1.6140508939 + - -1.1016011132 + - 1.6238067468 + - - 0.8775219305 + - -2.2640616078 + - 0.5173022439 + - - -0.1278074006 + - -1.356001187 + - 1.6629548326 + - - 1.6547225044 + - 0.7787654206 + - -1.6224798264 + - - 2.673936289 + - 0.2563924737 + - -0.2774480879 + - - 2.0533784513 + - -0.9394591581 + - -1.4216327391 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index e051427953..e3db7c59db 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.504431086876025 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1284744044 + - -0.2390582137 + - 0.1170085728 + - - 1.796e-06 + - 0.5963076375 + - 4.8864e-06 + - - -1.1284783819 + - -0.2390520861 + - -0.1170122461 + - - 1.309704478 + - -0.4727712567 + - -0.8065646027 + - - -1.3096870263 + - -0.472807445 + - 0.8065548973 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index 5cf4acfa18..6aa9293e5e 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u1 p2 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.114827361667304 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1399295743 + - -0.1114322948 + - 1.6537e-06 + - - -0.1577217401 + - 0.5403471914 + - -1.4393e-06 + - - -1.0900485982 + - -0.2981836798 + - 9.869e-07 + - - 0.8627261122 + - -1.0458497352 + - -9.6097e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index 96689f2783..21e942fd46 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 O u0 p2 c0 {4,D} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.32003389513448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1763043007 + - -0.170165251 + - 0.0 + - - -0.0953610342 + - 0.3529184841 + - 0.0 + - - -1.2193510447 + - -0.2281279107 + - 0.0 + - - 2.0319804083 + - 0.496320833 + - 0.0 + - - 1.3447741912 + - -1.2434412738 + - 0.0 + - - -0.1076058405 + - 1.4756243274 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index 5db6870e81..8198db3165 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.113365690528713 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1642700672 + - -0.1708969811 + - 0.0 + - - -0.1348457551 + - 0.4072983044 + - 0.0 + - - -1.1613977297 + - -0.2659511201 + - 0.0 + - - 2.049845513 + - 0.4485477608 + - 0.0 + - - 1.2601717781 + - -1.2477531219 + - 0.0 + - - -0.1953813259 + - 1.5084063814 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index d4a9f76039..bd4296bcfe 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.715613384289576 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5738258476 + - -0.0249149616 + - 0.0 + - - -0.7568234591 + - 0.1936729341 + - 0.0 + - - 1.2964159268 + - 0.8014425667 + - 0.0 + - - 1.0660420618 + - -1.0158723603 + - 0.0 + - - -1.2644723198 + - -0.7981180409 + - 3.0e-10 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index 3dd73ec27e..a5eddfe69c 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.162641291770945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6439583688 + - -0.2753509623 + - 0.0001073325 + - - 0.5808290624 + - 0.5032574209 + - 8.13306e-05 + - - -1.0384770821 + - -0.1129713541 + - -0.0002356182 + - - 1.5624026012 + - -1.3532475786 + - -7.51781e-05 + - - 2.6295582969 + - 0.1695244937 + - 0.000317871 + - - 0.6217655595 + - 1.5829640258 + - 0.0002582839 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index 3c3b899079..3395ef7640 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.51980449282147 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1316415852 + - 0.2240410229 + - 0.2099863385 + - - -0.9238533918 + - 0.2039462193 + - -0.3217461581 + - - -0.0393865818 + - -0.8080516464 + - -0.0527280438 + - - 1.2848509264 + - -0.486418878 + - 0.0036833288 + - - 1.8023017109 + - 0.724512969 + - 0.1490860297 + - - -2.8315537469 + - 0.9917794452 + - -0.0828791169 + - - -2.4414172828 + - -0.5251717629 + - 0.9250474615 + - - -0.5651374676 + - 0.9376486848 + - -1.0360907301 + - - 1.890568837 + - -1.3792701249 + - -0.0707878951 + - - 2.8761808446 + - 0.8317535841 + - 0.1726707587 + - - 1.1965055087 + - 1.6111853457 + - 0.2678066384 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index 3004aa8ba2..d018276bdf 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.59908936800709 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1737675462 + - -0.1999483017 + - 0.0 + - - 0.022297658 + - 0.4345927723 + - 0.0 + - - -1.1522007194 + - -0.2230002431 + - 0.0 + - - 1.2208179028 + - -1.2797359262 + - 0.0 + - - 2.0893812915 + - 0.3713646243 + - 0.0 + - - -0.1167839449 + - 1.5075066665 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index d0c929cfd0..ad95f2f586 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.96092522711903 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5852880692 + - -0.029509516 + - 0.0 + - - -0.7031801911 + - 0.1425708637 + - 0.0 + - - 1.2801895459 + - 0.804704432 + - 0.0 + - - 1.0269452848 + - -1.0269888058 + - 0.0 + - - -1.5997820992 + - -0.4560837126 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 557388b8a0..144ab59e13 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 99.0598011744351 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.813925504 + - -2.2279e-06 + - -0.0 + - - -0.4747776329 + - -4.652e-07 + - 0.0 + - - -1.0174298056 + - 0.9413378279 + - -0.0 + - - -1.0174574215 + - -0.9413216692 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index b6c67910db..2f6833736d 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.65181799089466 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1171786926 + - - -0.7626165626 + - -0.0 + - -0.4687147703 + - - 0.7626165626 + - 0.0 + - -0.4687147703 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index fc8c3ca3b8..d059c56f4d 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.06035803322521067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.660559508 + - 0.0 + - 0.96282001 + - - -1.6336645967 + - 0.0 + - -0.4510717871 + - - 0.660559508 + - -4.94e-08 + - 0.96282001 + - - 1.6336645967 + - 1.21e-08 + - -0.4510717871 + - - -1.2111768594 + - 0.0 + - 1.8912996787 + - - 1.2111768594 + - -9.16e-08 + - 1.8912996787 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 42b5d8cdda..327c07ee83 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.5168701166657295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6610025451 + - -1.29702294 + - -0.0602744797 + - - -0.6610913269 + - -1.2969878054 + - 0.0603122351 + - - -1.4888193625 + - -0.0422874313 + - 0.1118851017 + - - -0.6886848519 + - 1.181082531 + - -0.3274762122 + - - 0.6887868591 + - 1.1809871195 + - 0.3275642773 + - - 1.4888057422 + - -0.042370871 + - -0.1120149827 + - - 1.1887039493 + - -2.2433692966 + - -0.1189430576 + - - -1.1888773716 + - -2.2432800511 + - 0.1191554708 + - - -2.3735430034 + - -0.1638732658 + - -0.5185014135 + - - -1.8668246444 + - 0.1020787655 + - 1.1307184876 + - - -1.2337811544 + - 2.0957929593 + - -0.0868881601 + - - -0.5655237317 + - 1.1594915255 + - -1.415278062 + - - 0.5656218242 + - 1.1591233945 + - 1.4153596079 + - - 1.2339822659 + - 2.0956931575 + - 0.0871710751 + - - 1.8665801362 + - 0.1019764007 + - -1.1309354515 + - - 2.3736640992 + - -0.1640372057 + - 0.5181658665 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index a984e7dacb..eedc679678 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.14405362178007 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0737400349 + - -0.0282088601 + - 0.0701773202 + - - -0.8827500878 + - -0.0024811627 + - -0.003537396 + - - -0.1273094878 + - -1.1287874842 + - 0.0491745243 + - - 1.2626765021 + - -0.8145543719 + - -0.132281384 + - - 1.3970545624 + - 0.6647879399 + - 0.2220498926 + - - 0.025893332 + - 1.2009265921 + - -0.1688930706 + - - 1.8376227549 + - -1.4769481104 + - 0.5098460974 + - - 1.5268149148 + - -1.0107050339 + - -1.1740082385 + - - 2.2234890987 + - 1.1403186268 + - -0.3017529478 + - - 1.5584447525 + - 0.7801767116 + - 1.2943843215 + - - -0.0152774925 + - 1.5016752829 + - -1.2185934118 + - - -0.3399436989 + - 2.0293792931 + - 0.4312811708 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index ec1ed35dc5..b035c39651 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.55690307558415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9412037411 + - 1.1022324231 + - -0.0960994155 + - - 9.31883e-05 + - 0.0002392689 + - 0.378627861 + - - 1.4253280681 + - 0.2638219236 + - -0.096101758 + - - -0.4840945502 + - -1.3660749035 + - -0.0959464916 + - - -1.9599707227 + - 0.9345659683 + - 0.2578738465 + - - -0.6170256716 + - 2.0823173277 + - 0.2587396074 + - - -0.9686024125 + - 1.1349622153 + - -1.1889670157 + - - 7.57909e-05 + - 0.0002487673 + - 1.474250398 + - - 2.1114594854 + - -0.5075024559 + - 0.2586106919 + - - 1.7901820279 + - 1.2298167229 + - 0.2579750842 + - - 1.4672162536 + - 0.2710481157 + - -1.1889929895 + - - -1.4952779638 + - -1.5748166398 + - 0.2580762013 + - - 0.1694567885 + - -2.1653760558 + - 0.2584009815 + - - -0.4982513662 + - -1.4065762382 + - -1.1888479809 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index 99246cdc8a..9e7aedc604 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.774197865151013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2616289415 + - 0.6765797389 + - 0.1023048536 + - - -1.04624e-05 + - -0.0585176282 + - -0.3512115872 + - - 1.2616929486 + - 0.6764581044 + - 0.1022190535 + - - -6.89347e-05 + - -1.4750964303 + - 0.0995916156 + - - -1.2834113204 + - 1.6939037875 + - -0.2919990565 + - - -2.1614593844 + - 0.161759033 + - -0.2380251101 + - - -1.2980440545 + - 0.7342235546 + - 1.1924226586 + - - -6.60311e-05 + - -0.0530583385 + - -1.4543365703 + - - 1.2836176192 + - 1.693743384 + - -0.2921719567 + - - 1.2981350437 + - 0.7341948224 + - 1.1923318875 + - - 2.1614470522 + - 0.1614844266 + - -0.2380813439 + - - -0.9272517078 + - -2.0215100814 + - 0.2056950833 + - - 0.9271251233 + - -2.0212832973 + - 0.2067407949 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index ea97804036..96b7365b34 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.337529644400874 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0770845684 + - 0.0379621396 + - 0.1046197882 + - - 0.7481302506 + - 0.6798309283 + - -0.2756855379 + - - -0.4792685972 + - 0.0033301615 + - 0.3370051187 + - - -1.7407302099 + - 0.7937145783 + - 0.0041389686 + - - -0.6242556416 + - -1.4447612701 + - -0.1219005405 + - - 2.1854206224 + - -0.0195610579 + - 1.1904711889 + - - 2.9169040993 + - 0.6163201651 + - -0.2821452728 + - - 2.167527393 + - -0.9738215127 + - -0.292140774 + - - 0.75508519 + - 1.729706139 + - 0.0327355619 + - - 0.6371600581 + - 0.6827072723 + - -1.3662938202 + - - -0.3507650847 + - 0.0054472757 + - 1.42659433 + - - -1.6650272392 + - 1.8269152096 + - 0.3485240023 + - - -2.6229518558 + - 0.3469818291 + - 0.465987362 + - - -1.9050838425 + - 0.8132146081 + - -1.076975472 + - - -0.7075968416 + - -1.4918494417 + - -1.2118497626 + - - -1.5228586869 + - -1.8987151324 + - 0.2997095647 + - - 0.2264239659 + - -2.0578045795 + - 0.1763163097 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index ae543e499b..ef09a2a666 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.63156323099386 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2863435652 + - -0.1987139148 + - 0.0017157833 + - - 6.21e-08 + - 0.5404789787 + - -0.0309462311 + - - -1.286343511 + - -0.1987138533 + - 0.0017158396 + - - 1.3143840552 + - -0.9834823649 + - -0.7624705432 + - - 2.1423417246 + - 0.4568104887 + - -0.1539109413 + - - 1.4356889751 + - -0.7108442837 + - 0.9633796871 + - - -1.197e-07 + - 1.6167248582 + - 0.0710913908 + - - -1.4356847907 + - -0.7108517383 + - 0.9633763408 + - - -2.1423420447 + - 0.4568121324 + - -0.1539017473 + - - -1.3143884974 + - -0.9834763562 + - -0.7624765378 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index 10fffaeb97..a6262f0210 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.336938169392381 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5164881178 + - -1.0255342859 + - 0.0046053434 + - - 1.2190699773 + - -0.262684821 + - -0.0071737836 + - - 0.0028678584 + - -0.9431758131 + - 0.0010600373 + - - -1.2129488004 + - -0.273232206 + - 0.0082717962 + - - -2.5144116087 + - -1.0290051403 + - -0.0058221405 + - - -1.2040259086 + - 1.1203009245 + - 0.0100755153 + - - -0.0058050011 + - 1.8127571418 + - -0.0001913904 + - - 1.2013800755 + - 1.1253983903 + - -0.0099103316 + - - 2.5105722841 + - -1.8241336389 + - -0.7382937184 + - - 2.6883813063 + - -1.4874628498 + - 0.9790622686 + - - 3.360602937 + - -0.3703749079 + - -0.2076374233 + - - 0.0068429641 + - -2.0290240565 + - 0.001822866 + - - -3.2176701562 + - -0.6150602999 + - 0.7176902162 + - - -2.3626018561 + - -2.0816623164 + - 0.2310918568 + - - -2.9864763277 + - -0.9726645183 + - -0.9889553938 + - - -2.1428828653 + - 1.662043951 + - 0.0186450717 + - - -0.008516841 + - 2.8957738964 + - -0.000399627 + - - 2.136060294 + - 1.6736195986 + - -0.0185163933 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index f7dda42ee7..e80641c8a8 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.739443167886783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.945879263 + - -0.1194075613 + - -1.5567e-06 + - - 0.5613148248 + - 0.5151289885 + - 4.0046e-06 + - - -0.5613116578 + - -0.5151205554 + - 3.9178e-06 + - - -1.9458818856 + - 0.1194023408 + - -1.1966e-06 + - - 2.0865605905 + - -0.7495568927 + - -0.880754388 + - - 2.7343041877 + - 0.6340957458 + - -0.0002173112 + - - 2.0867307159 + - -0.7492337954 + - 0.8809547833 + - - 0.4522877045 + - 1.1639056937 + - 0.8748705083 + - - 0.4522764902 + - 1.16389981 + - -0.8748652357 + - - -0.4522716264 + - -1.1638850566 + - -0.8748700367 + - - -0.4522786377 + - -1.1639037177 + - 0.8748647957 + - - -2.0866798925 + - 0.7493598566 + - 0.880869681 + - - -2.7342936884 + - -0.6341148891 + - -4.33964e-05 + - - -2.0866391106 + - 0.7494139698 + - -0.8808404138 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index eab89815e9..8653c1b013 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.154871980860996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8753501211 + - -0.1337517772 + - 0.0126241147 + - - 0.503685417 + - 0.5246938108 + - -0.0429017894 + - - -0.6359520447 + - -0.4880379577 + - 0.0196763278 + - - -1.9852023964 + - 0.1274084702 + - -0.0051347681 + - - 1.9989750461 + - -0.7034378485 + - 0.9361150866 + - - 2.0112281706 + - -0.8250899767 + - -0.8217103721 + - - 2.6765213144 + - 0.6044465026 + - -0.0332928815 + - - 0.3969388347 + - 1.2303649686 + - 0.7862026317 + - - 0.4092971697 + - 1.1118300023 + - -0.9603531859 + - - -0.5358125765 + - -1.2058688351 + - -0.8041205449 + - - -0.5169583746 + - -1.095256574 + - 0.9315773486 + - - -2.8676203273 + - -0.4720803247 + - -0.1750848817 + - - -2.1198558393 + - 1.1732168093 + - 0.2350834893 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index 579220bc7e..4c86e250ba 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -24,6 +24,135 @@ adjacency_list: | 22 H u0 p0 c0 {7,S} 23 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.8122975239035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.809127766 + - -0.3543903693 + - -1.73458e-05 + - - 2.5448726791 + - 0.495200219 + - -0.0004597797 + - - 1.2721336199 + - -0.3420051788 + - 0.0003172313 + - - -1.008e-07 + - 0.4951470219 + - 0.0002560748 + - - -1.2721350632 + - -0.3420029882 + - 9.30191e-05 + - - -2.5448743635 + - 0.4952025638 + - 0.0002396344 + - - -3.8091269307 + - -0.3543917604 + - -0.0003571362 + - - 3.8463668985 + - -0.9979038525 + - 0.8815118104 + - - 3.8456145251 + - -0.9999086278 + - -0.8801119319 + - - 4.7087539445 + - 0.2621550295 + - -0.0011046231 + - - 2.5421709861 + - 1.153378448 + - 0.8739777173 + - - 2.5418950188 + - 1.152060876 + - -0.8758868423 + - - 1.2728665622 + - -1.0013671021 + - -0.8750394931 + - - 1.2733365249 + - -1.0005563545 + - 0.8762828225 + - - 6.87925e-05 + - 1.1538965598 + - -0.8754519374 + - - -6.49644e-05 + - 1.1538327948 + - 0.8760100669 + - - -1.2731170754 + - -1.0011546949 + - 0.8756073863 + - - -1.273084877 + - -1.0007647468 + - -0.8757149441 + - - -2.5421874427 + - 1.1523444634 + - 0.8754557726 + - - -2.5418788343 + - 1.1530993734 + - -0.8744093728 + - - -3.8458214254 + - -0.9985109456 + - -0.8814672108 + - - -3.8461468777 + - -0.9993065193 + - 0.8801570286 + - - -4.7087573963 + - 0.2621482503 + - -0.000246437 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index 2bb1f5645d..9b8120bc81 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.45597665524393 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.1955477999 + - -0.2083404981 + - -0.0001215986 + - - 1.8750168132 + - 0.5509055346 + - -5.37103e-05 + - - 0.6637683429 + - -0.3729388396 + - 0.000181178 + - - -0.6637739314 + - 0.3730078267 + - 0.0002246244 + - - -1.8749872816 + - -0.550883958 + - -2.99311e-05 + - - -3.1955690337 + - 0.2082708596 + - -0.0001410833 + - - 4.0499066203 + - 0.4695081734 + - -0.0007036947 + - - 3.2772529329 + - -0.8490850502 + - -0.880688869 + - - 3.2778293489 + - -0.8483026542 + - 0.8809594984 + - - 1.8263921218 + - 1.2065434371 + - -0.8750444335 + - - 1.8266088529 + - 1.2067778849 + - 0.8747731932 + - - 0.71074179 + - -1.0303161045 + - -0.8754464317 + - - 0.7109178612 + - -1.030181554 + - 0.8758992914 + - - -0.7107875656 + - 1.0304404994 + - -0.8753590055 + - - -0.7109102367 + - 1.0301879955 + - 0.8759899785 + - - -1.8265589175 + - -1.2067446069 + - 0.8748047586 + - - -1.8263018365 + - -1.2065315036 + - -0.8750104565 + - - -3.2773431637 + - 0.8489295151 + - -0.8807641873 + - - -3.2778953987 + - 0.8483013347 + - 0.8808861239 + - - -4.0498686646 + - -0.4696529174 + - -0.0006526409 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index 4ec4c347e4..bc20f1bf37 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -27,6 +27,150 @@ adjacency_list: | 25 H u0 p0 c0 {8,S} 26 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.21612974305746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.458593447 + - -0.2568920731 + - -0.0002872257 + - - 3.1621170182 + - 0.5427116901 + - -0.0002163277 + - - 1.9230270194 + - -0.3434475528 + - 0.0002172689 + - - 0.6191612573 + - 0.4433728154 + - 0.0003346967 + - - -0.619150858 + - -0.4432544033 + - 0.0002886118 + - - -1.923045819 + - 0.343516493 + - 0.0002682798 + - - -3.1620747621 + - -0.5427297408 + - -0.0001640554 + - - -4.4586236991 + - 0.2567543967 + - -0.0003320426 + - - 5.3334864393 + - 0.3942469978 + - -0.0008785279 + - - 4.5203494504 + - -0.8998815198 + - -0.8808355767 + - - 4.5209534771 + - -0.8990961295 + - 0.8807906456 + - - 3.1335209207 + - 1.1994200492 + - -0.8752889069 + - - 3.133873542 + - 1.1998487529 + - 0.8745456707 + - - 1.9498566512 + - -1.0017562806 + - 0.8759755536 + - - 1.9494927513 + - -1.0020448877 + - -0.8753358095 + - - 0.5932538497 + - 1.1016499382 + - -0.8753312939 + - - 0.5933173756 + - 1.1015366448 + - 0.8760864862 + - - -0.593237144 + - -1.1014291241 + - -0.8754545143 + - - -0.5932846011 + - -1.1015245807 + - 0.8759601605 + - - -1.9495824685 + - 1.0021580325 + - -0.8752491605 + - - -1.9498798259 + - 1.0017737342 + - 0.876064833 + - - -3.1338057129 + - -1.1998162114 + - 0.8746350468 + - - -3.1333882013 + - -1.199486479 + - -0.8751978367 + - - -4.5204396388 + - 0.899632836 + - -0.8809570355 + - - -4.5210595859 + - 0.8990545861 + - 0.8806704098 + - - -5.3334489015 + - -0.3944761107 + - -0.0008553788 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index 55803f5694..7ed0a2b28b 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.06815148776525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5370428903 + - -0.325406859 + - -5.6777e-05 + - - 1.2728706781 + - 0.5243570071 + - 7.17869e-05 + - - -2.379e-07 + - -0.3123760747 + - 6.29674e-05 + - - -1.2728708994 + - 0.5243574524 + - -6.38232e-05 + - - -2.53704286 + - -0.3254068562 + - 1.0665e-06 + - - 3.4366908575 + - 0.291085732 + - -9.26699e-05 + - - 2.5737988958 + - -0.9698548715 + - -0.8809029232 + - - 2.5739334443 + - -0.9699524154 + - 0.8807123559 + - - 1.2702337511 + - 1.1819268473 + - -0.874822122 + - - 1.2703170907 + - 1.181794692 + - 0.8750644118 + - - -4.32143e-05 + - -0.9715288961 + - 0.8757172581 + - - 4.30457e-05 + - -0.9716179143 + - -0.8755244109 + - - -1.2703040566 + - 1.181970913 + - 0.874796905 + - - -1.2702457829 + - 1.181751387 + - -0.8750896738 + - - -2.5737330135 + - -0.9701570493 + - -0.8806268662 + - - -2.5739966794 + - -0.9696506562 + - 0.8809881478 + - - -3.4366917652 + - 0.2910842149 + - -0.0003117366 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index 9748e32915..afdcae13c8 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -22,6 +22,125 @@ adjacency_list: | 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.171474667825349 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.7091137553 + - 0.0007738227 + - -0.24002419 + - - -2.2212682886 + - -0.0022402004 + - -0.5633067178 + - - -1.3521965561 + - 0.0008982897 + - 0.6960529838 + - - 0.1191767774 + - 0.0003716889 + - 0.3773374113 + - - 0.8097084519 + - -1.1953455856 + - 0.203270167 + - - 2.1554122854 + - -1.1988705488 + - -0.1342479122 + - - 2.8329144843 + - -0.0002116532 + - -0.3054865838 + - - 2.1556470096 + - 1.1987305419 + - -0.1352097179 + - - 0.8100014259 + - 1.1957497115 + - 0.2025147778 + - - -4.3157795925 + - 0.0006604139 + - -1.1460851022 + - - -3.9839722675 + - -0.8787861354 + - 0.3460238295 + - - -3.9806120726 + - 0.8830624386 + - 0.3434527902 + - - -1.9664849306 + - 0.8699798624 + - -1.1718318573 + - - -1.9685578367 + - -0.878914131 + - -1.166098443 + - - -1.5982351647 + - 0.8800663853 + - 1.2982542974 + - - -1.5980150424 + - -0.8750320338 + - 1.3031860619 + - - 0.2857292425 + - -2.1350603275 + - 0.3397344579 + - - 2.6770205147 + - -2.13915946 + - -0.2610772796 + - - 3.8834107005 + - -0.0004275204 + - -0.5666445049 + - - 2.6774864666 + - 2.1387999759 + - -0.2628369116 + - - 0.2863189758 + - 2.1356741323 + - 0.3385213516 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index c07c963ff3..e5c3330f9c 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.784006400548876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2469921238 + - 1.387823997 + - -0.591766134 + - - 2.73617e-05 + - -7.78839e-05 + - 8.46728e-05 + - - -0.7396663587 + - -0.8650663025 + - -1.0207885584 + - - 1.3389918129 + - -0.6521328801 + - 0.3459339738 + - - -0.8463410271 + - 0.1293787171 + - 1.2666648467 + - - -0.6958539999 + - 1.8770009585 + - -0.8465209212 + - - 0.7771754752 + - 2.026347611 + - 0.1185321484 + - - 0.849337898 + - 1.3228975786 + - -1.5007378958 + - - -0.9300067372 + - -1.8638964574 + - -0.6215498819 + - - -1.7010509884 + - -0.4192626247 + - -1.2858687382 + - - -0.1545165969 + - -0.974047645 + - -1.9366917778 + - - 1.1902424042 + - -1.6479771095 + - 0.7697064132 + - - 1.9645903586 + - -0.7547538825 + - -0.5436598184 + - - 1.8876732034 + - -0.0532681799 + - 1.0764046772 + - - -1.8092412114 + - 0.5956115731 + - 1.0459908224 + - - -1.0399850934 + - -0.8505357419 + - 1.708927204 + - - -0.338388188 + - 0.7423300336 + - 2.0146949624 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index 853b63d97b..3a7b3a9501 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 115.81174976886149 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7011717253 + - -1.0487884765 + - 0.0 + - - -1.45544043 + - 0.1311546295 + - 0.0 + - - -0.618094957 + - 1.2284270584 + - 0.0 + - - 0.618087528 + - 1.2284178303 + - 0.0 + - - 1.4554441441 + - 0.131154406 + - 0.0 + - - 0.7011750209 + - -1.0487841112 + - 0.0 + - - -1.2219527698 + - -1.9987508846 + - 0.0 + - - -2.5354902031 + - 0.1339871747 + - 0.0 + - - 2.5354922367 + - 0.1340198521 + - 0.0 + - - 1.2219532511 + - -1.9987441611 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index e708d95d79..3bf14848a0 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.488633790912143 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9282350909 + - -0.1646306775 + - -0.0315783047 + - - 0.5616604805 + - 0.5068331443 + - 0.0362700298 + - - -0.574790355 + - -0.4490314527 + - 0.0109647041 + - - -1.9745322129 + - 0.0420158384 + - -0.02569173 + - - 2.0308171757 + - -0.7439755812 + - -0.95048316 + - - 2.0663935581 + - -0.8471641665 + - 0.8088273866 + - - 2.7348077534 + - 0.5682666109 + - -0.0035060782 + - - 0.4557560459 + - 1.2225942847 + - -0.7905093628 + - - 0.5038128202 + - 1.126489552 + - 0.9451515987 + - - -0.3764963465 + - -1.5048774147 + - 0.1458197629 + - - -2.6915390235 + - -0.7676188459 + - -0.1553700459 + - - -2.2425110191 + - 0.5733411431 + - 0.8986819102 + - - -2.1244789852 + - 0.761823303 + - -0.8384002067 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index fce4804d41..220601325c 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.854471658463773 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6964099293 + - 1.3030824096 + - -0.0155227676 + - - 0.0003292049 + - 1.34393e-05 + - 0.1590986915 + - - 1.4771993735 + - -0.0487355014 + - -0.0155610517 + - - -0.7808182759 + - -1.254336954 + - -0.0155169454 + - - -1.6923546524 + - 1.2918425177 + - 0.4323452953 + - - -0.1296282992 + - 2.126535244 + - 0.4238394599 + - - -0.833479261 + - 1.5484365969 + - -1.0813880933 + - - 1.7588072198 + - -0.0567460534 + - -1.0812841714 + - - 1.9658983665 + - 0.8204928544 + - 0.4295790801 + - - 1.906654706 + - -0.9498548987 + - 0.4270504829 + - - -1.7706360285 + - -1.1807853322 + - 0.4400841389 + - - -0.9415377815 + - -1.4852875799 + - -1.0813118414 + - - -0.2655265086 + - -2.1147737102 + - 0.4160980882 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index ccebebd06b..6f718f62e0 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.2609592105796411 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9518210188 + - -0.0782432585 + - 3.0324e-05 + - - 0.5316941586 + - 0.3956457286 + - -6.66705e-05 + - - -0.5316896242 + - -0.3956274527 + - -5.97892e-05 + - - -1.9518243738 + - 0.0782341778 + - 3.22215e-05 + - - 2.0030571038 + - -1.1674792225 + - -0.0011566085 + - - 2.4894947722 + - 0.2873970374 + - 0.8777395885 + - - 2.4903173844 + - 0.2893737366 + - -0.8763365972 + - - 0.3778088165 + - 1.4729179276 + - -4.06378e-05 + - - -0.3777942127 + - -1.4728984395 + - -4.34668e-05 + - - -2.4901870164 + - -0.2890817704 + - -0.8765450334 + - - -2.4896049588 + - -0.2877529067 + - 0.8775297991 + - - -2.0030989648 + - 1.1674684664 + - -0.0007635589 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: From 5986fafc4042439e99f99c2cbeb7aa38fe8f5b54 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Wed, 27 May 2020 15:50:27 -0400 Subject: [PATCH 09/75] Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD calculations NormalPNO --- input/reference_sets/main/(E)-Diazene.yml | 34 +++++ .../main/(Methylamino)methyl.yml | 59 +++++++ .../main/(Methylthio)cyclopentane.yml | 109 +++++++++++++ .../main/(Methylthio)ethane.yml | 74 +++++++++ .../reference_sets/main/(R)-(-)-2-Butanol.yml | 89 +++++++++++ input/reference_sets/main/(Z)-2-Pentene.yml | 89 +++++++++++ .../main/1-(Methylthio)butane.yml | 104 +++++++++++++ input/reference_sets/main/1-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/1-Butene.yml | 74 +++++++++ input/reference_sets/main/1-Butyne.yml | 64 ++++++++ input/reference_sets/main/1-Hydroxyethyl.yml | 54 +++++++ .../main/1-Methyl-1H-Pyrrole.yml | 79 ++++++++++ .../main/1-Methylcyclopentene.yml | 94 ++++++++++++ input/reference_sets/main/1-Methylethenyl.yml | 54 +++++++ input/reference_sets/main/1-Pentanethiol.yml | 104 +++++++++++++ input/reference_sets/main/1-Pentanol.yml | 104 +++++++++++++ input/reference_sets/main/1-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/1-Propanol.yml | 74 +++++++++ input/reference_sets/main/1-Propenyl.yml | 54 +++++++ .../reference_sets/main/1-Propynyl anion.yml | 44 ++++++ input/reference_sets/main/1-Propynyl.yml | 44 ++++++ .../reference_sets/main/11-Dichloroethane.yml | 54 +++++++ .../reference_sets/main/11-Dichloroethene.yml | 44 ++++++ .../reference_sets/main/11-Difluoroethane.yml | 54 +++++++ .../reference_sets/main/11-Difluoroethene.yml | 44 ++++++ .../main/11-Dimethoxyethane.yml | 94 ++++++++++++ .../main/111-Trichloroethane.yml | 54 +++++++ input/reference_sets/main/12-Butadiene.yml | 64 ++++++++ .../reference_sets/main/12-Butanediamine.yml | 104 +++++++++++++ .../reference_sets/main/12-Diaminopropane.yml | 89 +++++++++++ .../reference_sets/main/12-Dichloroethane.yml | 54 +++++++ .../main/12-Difluoroacetylene.yml | 34 +++++ .../reference_sets/main/12-Difluoroethane.yml | 54 +++++++ .../main/12-Dimethoxyethane.yml | 94 ++++++++++++ .../reference_sets/main/12-Ethanedithiol.yml | 64 ++++++++ .../main/12-Propadienyl anion.yml | 44 ++++++ .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 64 ++++++++ input/reference_sets/main/13-Butadiyne.yml | 44 ++++++ .../main/13-Dithiane-2-thione.yml | 64 ++++++++ .../reference_sets/main/13-Propanedithiol.yml | 79 ++++++++++ input/reference_sets/main/135-Triazine.yml | 59 +++++++ input/reference_sets/main/135-Trioxane.yml | 74 +++++++++ .../reference_sets/main/14-Butanedithiol.yml | 94 ++++++++++++ .../main/14-Difluorobenzene.yml | 74 +++++++++ input/reference_sets/main/14-Dioxane.yml | 84 ++++++++++ input/reference_sets/main/15-Hexadiene.yml | 94 ++++++++++++ input/reference_sets/main/1H-124-Triazole.yml | 54 +++++++ input/reference_sets/main/1H-Imidazole.yml | 59 +++++++ input/reference_sets/main/1H-Pyrazole.yml | 59 +++++++ .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/2-Butyne.yml | 64 ++++++++ .../reference_sets/main/2-Butynedinitrile.yml | 44 ++++++ input/reference_sets/main/2-Chlorobutane.yml | 84 ++++++++++ input/reference_sets/main/2-Chloroethanol.yml | 59 +++++++ input/reference_sets/main/2-Hydroxyethyl.yml | 54 +++++++ .../reference_sets/main/2-Methoxypropane.yml | 89 +++++++++++ .../main/2-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-1-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-1-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 104 +++++++++++++ .../main/2-Methyl-2-(methylthio)propane.yml | 104 +++++++++++++ .../main/2-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-2-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-2-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-2H-tetrazole.yml | 64 ++++++++ .../main/2-Methylpropanamide.yml | 89 +++++++++++ .../reference_sets/main/2-Methylthiophene.yml | 74 +++++++++ input/reference_sets/main/2-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/2-Propanol.yml | 74 +++++++++ input/reference_sets/main/2-Propynyl.yml | 44 ++++++ input/reference_sets/main/2-Propynylidyne.yml | 34 +++++ .../main/22-Dimethyl-1-propanethiol.yml | 104 +++++++++++++ input/reference_sets/main/23-Butanedione.yml | 74 +++++++++ .../main/23-Dihydrothiophene.yml | 69 +++++++++ .../reference_sets/main/23-Dimethylbutane.yml | 114 ++++++++++++++ .../main/25-Dihydrothiophene.yml | 69 +++++++++ .../main/3-Ethylsulphinyl-1-propene.yml | 99 ++++++++++++ .../main/3-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanone.yml | 94 ++++++++++++ .../main/3-Methylenepentane.yml | 104 +++++++++++++ .../reference_sets/main/3-Methylisoxazole.yml | 69 +++++++++ .../reference_sets/main/3-Methylthiophene.yml | 74 +++++++++ .../main/34-Dihydro-2H-pyran.yml | 84 ++++++++++ .../main/4-Methylene-2-oxetanone.yml | 64 ++++++++ .../reference_sets/main/4-Methylthiazole.yml | 69 +++++++++ .../main/4-Thiazolecarbonitrile.yml | 59 +++++++ .../main/45-Dihydro-2-methyl-oxazole.yml | 79 ++++++++++ .../reference_sets/main/5-Methylisoxazole.yml | 69 +++++++++ input/reference_sets/main/Acetaldehyde.yml | 49 ++++++ input/reference_sets/main/Acetaldoxime.yml | 59 +++++++ input/reference_sets/main/Acetic acid.yml | 54 +++++++ input/reference_sets/main/Acetone.yml | 64 ++++++++ input/reference_sets/main/Acetonyl.yml | 59 +++++++ input/reference_sets/main/Acetyl chloride.yml | 49 ++++++ input/reference_sets/main/Acetyl.yml | 44 ++++++ input/reference_sets/main/Acetylene.yml | 34 +++++ input/reference_sets/main/Adamantane.yml | 144 ++++++++++++++++++ input/reference_sets/main/Allene.yml | 49 ++++++ input/reference_sets/main/Allyl.yml | 54 +++++++ input/reference_sets/main/Amidogen.yml | 29 ++++ input/reference_sets/main/Aminomethyl.yml | 44 ++++++ input/reference_sets/main/Aminomethylium.yml | 44 ++++++ input/reference_sets/main/Ammonia.yml | 34 +++++ input/reference_sets/main/Ammonium.yml | 39 +++++ input/reference_sets/main/Aniline.yml | 84 ++++++++++ input/reference_sets/main/Anisole.yml | 94 ++++++++++++ input/reference_sets/main/Azanide.yml | 29 ++++ input/reference_sets/main/Benzaldehyde.yml | 84 ++++++++++ input/reference_sets/main/Benzene.yml | 74 +++++++++ input/reference_sets/main/Benzenethiol.yml | 79 ++++++++++ input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 84 ++++++++++ .../main/Bicyclo1.1.0butane.yml | 64 ++++++++ input/reference_sets/main/Butanamide.yml | 89 +++++++++++ input/reference_sets/main/Carbon dioxide.yml | 29 ++++ .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 24 +++ input/reference_sets/main/Carbonic acid.yml | 44 ++++++ .../main/Carbonoxidesulfide.yml | 29 ++++ .../reference_sets/main/Chlorine fluoride.yml | 24 +++ .../reference_sets/main/Chlorine monoxide.yml | 24 +++ .../main/Chloro hypochlorite.yml | 29 ++++ input/reference_sets/main/Chloroacetylene.yml | 34 +++++ input/reference_sets/main/Chlorobenzene.yml | 74 +++++++++ .../reference_sets/main/Chlorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Chloroethane.yml | 54 +++++++ input/reference_sets/main/Chloroform.yml | 39 +++++ input/reference_sets/main/Chloroformyl.yml | 29 ++++ input/reference_sets/main/Chloromethane.yml | 39 +++++ input/reference_sets/main/Chloromethyl.yml | 34 +++++ input/reference_sets/main/Chloromethylene.yml | 29 ++++ .../main/Chlorooxy hypochlorite.yml | 34 +++++ .../main/Chlorotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Cyanato.yml | 29 ++++ input/reference_sets/main/Cyanic acid.yml | 34 +++++ input/reference_sets/main/Cyanic fluoride.yml | 29 ++++ input/reference_sets/main/Cyanide.yml | 24 +++ .../reference_sets/main/Cyanogen chloride.yml | 29 ++++ input/reference_sets/main/Cyanogen.yml | 34 +++++ input/reference_sets/main/Cyclobutane.yml | 74 +++++++++ input/reference_sets/main/Cyclobutene.yml | 64 ++++++++ input/reference_sets/main/Cyclobutylamine.yml | 84 ++++++++++ input/reference_sets/main/Cyclohexane.yml | 104 +++++++++++++ input/reference_sets/main/Cyclohexanone.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentadiene.yml | 69 +++++++++ .../reference_sets/main/Cyclopentanamine.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentane.yml | 89 +++++++++++ .../reference_sets/main/Cyclopentanethiol.yml | 94 ++++++++++++ input/reference_sets/main/Cyclopentene.yml | 79 ++++++++++ .../reference_sets/main/Cycloprop-1-enyl.yml | 44 ++++++ .../reference_sets/main/Cycloprop-2-enyl.yml | 44 ++++++ input/reference_sets/main/Cyclopropane.yml | 59 +++++++ .../main/Cyclopropanecarbonitrile.yml | 64 ++++++++ input/reference_sets/main/Cyclopropene.yml | 49 ++++++ .../main/Cyclopropenylidene.yml | 39 +++++ input/reference_sets/main/Diazenyl.yml | 29 ++++ input/reference_sets/main/Diazynium.yml | 29 ++++ input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 34 +++++ input/reference_sets/main/Dichloromethane.yml | 39 +++++ input/reference_sets/main/Dichloromethyl.yml | 34 +++++ .../reference_sets/main/Dichloromethylene.yml | 29 ++++ .../reference_sets/main/Diethyl sulfoxide.yml | 94 ++++++++++++ .../main/Diethylhydroxylamine.yml | 99 ++++++++++++ input/reference_sets/main/Difluorine.yml | 24 +++ .../main/Difluorodichloromethane.yml | 39 +++++ .../reference_sets/main/Difluorodioxidane.yml | 34 +++++ .../reference_sets/main/Difluoromethylene.yml | 29 ++++ .../reference_sets/main/Difluorophosgene.yml | 34 +++++ .../main/Dihydro-2-(3H)-thiophenone.yml | 74 +++++++++ .../main/Dihydro-3-(2H)-thiophenone.yml | 74 +++++++++ input/reference_sets/main/Dihydrogen.yml | 24 +++ .../reference_sets/main/Dimethoxymethane.yml | 79 ++++++++++ .../main/Dimethyl disulfide.yml | 64 ++++++++ .../main/Dimethyl ester sulfurous acid.yml | 74 +++++++++ input/reference_sets/main/Dimethyl ether.yml | 59 +++++++ .../reference_sets/main/Dimethyl sulfate.yml | 79 ++++++++++ .../reference_sets/main/Dimethyl sulfide.yml | 59 +++++++ .../main/Dimethyl sulfoxide.yml | 64 ++++++++ input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen dioxide.yml | 34 +++++ .../main/Dinitrogen pentoxide.yml | 49 ++++++ .../main/Dinitrogen tetraoxide.yml | 44 ++++++ .../main/Dinitrogen trioxide.yml | 39 +++++ input/reference_sets/main/Dinitrogen.yml | 24 +++ input/reference_sets/main/Dioxidanide.yml | 29 ++++ input/reference_sets/main/Dioxidanyl.yml | 29 ++++ input/reference_sets/main/Dioxirane.yml | 39 +++++ input/reference_sets/main/Dioxygen.yml | 24 +++ input/reference_sets/main/Dioxymethyl.yml | 39 +++++ .../reference_sets/main/Disulfur monoxide.yml | 29 ++++ input/reference_sets/main/Disulfur.yml | 24 +++ input/reference_sets/main/Ethane.yml | 54 +++++++ .../reference_sets/main/Ethanedithioamide.yml | 64 ++++++++ input/reference_sets/main/Ethanethiol.yml | 59 +++++++ input/reference_sets/main/Ethanol.yml | 59 +++++++ input/reference_sets/main/Ethenol.yml | 49 ++++++ input/reference_sets/main/Ethoxide.yml | 54 +++++++ input/reference_sets/main/Ethoxy.yml | 54 +++++++ .../main/Ethoxyacetonitrile.yml | 79 ++++++++++ input/reference_sets/main/Ethoxyethene.yml | 79 ++++++++++ input/reference_sets/main/Ethyl acetate.yml | 84 ++++++++++ .../main/Ethyl methyl sulfite.yml | 89 +++++++++++ .../main/Ethyl propyl sulfide.yml | 104 +++++++++++++ input/reference_sets/main/Ethyl.yml | 49 ++++++ input/reference_sets/main/Ethylbenzene.yml | 104 +++++++++++++ .../reference_sets/main/Ethylcyclobutane.yml | 104 +++++++++++++ input/reference_sets/main/Ethylene glycol.yml | 64 ++++++++ input/reference_sets/main/Ethylene.yml | 44 ++++++ input/reference_sets/main/Ethylenediamine.yml | 74 +++++++++ input/reference_sets/main/Ethylidene.yml | 44 ++++++ input/reference_sets/main/Ethylidyne.yml | 39 +++++ input/reference_sets/main/Ethynol anion.yml | 34 +++++ input/reference_sets/main/Fluoroacetylene.yml | 34 +++++ input/reference_sets/main/Fluorobenzene.yml | 74 +++++++++ .../reference_sets/main/Fluorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Fluoroethane.yml | 54 +++++++ input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 29 ++++ input/reference_sets/main/Fluoromethylene.yml | 29 ++++ .../reference_sets/main/Fluoromethylidyne.yml | 24 +++ input/reference_sets/main/Fluorooxidanyl.yml | 24 +++ .../main/Formaldehyde cation.yml | 34 +++++ input/reference_sets/main/Formaldehyde.yml | 34 +++++ input/reference_sets/main/Formate.yml | 34 +++++ input/reference_sets/main/Formic acid.yml | 39 +++++ input/reference_sets/main/Formyl anion.yml | 29 ++++ input/reference_sets/main/Formyl chloride.yml | 34 +++++ input/reference_sets/main/Formyl fluoride.yml | 34 +++++ input/reference_sets/main/Formyl.yml | 29 ++++ input/reference_sets/main/Formyloxidanyl.yml | 34 +++++ input/reference_sets/main/Fulminic acid.yml | 34 +++++ input/reference_sets/main/Fulvene.yml | 74 +++++++++ input/reference_sets/main/Furan.yml | 59 +++++++ input/reference_sets/main/Glyoxal.yml | 44 ++++++ input/reference_sets/main/Hydrazine.yml | 44 ++++++ .../main/Hydrazinecarbothioamide.yml | 64 ++++++++ input/reference_sets/main/Hydrazino.yml | 39 +++++ input/reference_sets/main/Hydrazoic acid.yml | 34 +++++ .../reference_sets/main/Hydrogen chloride.yml | 24 +++ .../reference_sets/main/Hydrogen cyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen fluoride.yml | 24 +++ .../main/Hydrogen isocyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen peroxide.yml | 34 +++++ .../reference_sets/main/Hydrogen sulfide.yml | 29 ++++ input/reference_sets/main/Hydroxide.yml | 24 +++ input/reference_sets/main/Hydroxyformyl.yml | 34 +++++ input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 39 +++++ input/reference_sets/main/Hydroxymethyl.yml | 39 +++++ .../reference_sets/main/Hydroxymethylene.yml | 34 +++++ .../reference_sets/main/Hydroxymethylium.yml | 39 +++++ .../main/Hydroxyoxomethylium.yml | 34 +++++ .../reference_sets/main/Hypochlorous acid.yml | 29 ++++ .../reference_sets/main/Hypoflorous acid.yml | 29 ++++ input/reference_sets/main/Hypofluorite.yml | 24 +++ input/reference_sets/main/Imidogen.yml | 24 +++ input/reference_sets/main/Iminomethyl.yml | 34 +++++ input/reference_sets/main/Isobutene.yml | 74 +++++++++ input/reference_sets/main/Isocyanic acid.yml | 34 +++++ .../reference_sets/main/Isofulminic acid.yml | 34 +++++ input/reference_sets/main/Isoprene.yml | 79 ++++++++++ input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 49 ++++++ .../main/Metadifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Methane.yml | 39 +++++ input/reference_sets/main/Methanethiol.yml | 44 ++++++ input/reference_sets/main/Methanide.yml | 34 +++++ input/reference_sets/main/Methanimine.yml | 39 +++++ input/reference_sets/main/Methanol.yml | 44 ++++++ input/reference_sets/main/Methoxide.yml | 39 +++++ input/reference_sets/main/Methoxy.yml | 39 +++++ .../main/Methoxyacetonitrile.yml | 64 ++++++++ input/reference_sets/main/Methyl fluoride.yml | 39 +++++ input/reference_sets/main/Methyl formate.yml | 54 +++++++ .../main/Methyl hydroperoxide.yml | 49 ++++++ input/reference_sets/main/Methyl nitrate.yml | 54 +++++++ input/reference_sets/main/Methyl nitrite.yml | 49 ++++++ .../main/Methyl propyl ether.yml | 89 +++++++++++ input/reference_sets/main/Methyl.yml | 34 +++++ .../main/Methylamidogen anion.yml | 44 ++++++ input/reference_sets/main/Methylamidogen.yml | 44 ++++++ input/reference_sets/main/Methylamine.yml | 49 ++++++ .../main/Methylcyclopentane.yml | 104 +++++++++++++ .../main/Methylene fluoride.yml | 39 +++++ input/reference_sets/main/Methylene.yml | 29 ++++ .../main/Methyleneamidogen anion.yml | 34 +++++ .../reference_sets/main/Methyleneamidogen.yml | 34 +++++ input/reference_sets/main/Methylidyne.yml | 24 +++ input/reference_sets/main/Methylium.yml | 34 +++++ .../main/Methylperoxy anion.yml | 44 ++++++ input/reference_sets/main/Methylperoxy.yml | 44 ++++++ input/reference_sets/main/Methylthiirane.yml | 64 ++++++++ input/reference_sets/main/Nitrate.yml | 34 +++++ input/reference_sets/main/Nitric acid.yml | 39 +++++ input/reference_sets/main/Nitric oxide.yml | 24 +++ input/reference_sets/main/Nitrilomethyl.yml | 24 +++ input/reference_sets/main/Nitrite.yml | 29 ++++ input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 29 ++++ input/reference_sets/main/Nitromethane.yml | 49 ++++++ input/reference_sets/main/Nitronium.yml | 29 ++++ input/reference_sets/main/Nitrooxidanyl.yml | 34 +++++ .../reference_sets/main/Nitrosyl chloride.yml | 29 ++++ .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 34 +++++ input/reference_sets/main/Nitrous oxide.yml | 29 ++++ input/reference_sets/main/Nitroxyl.yml | 34 +++++ input/reference_sets/main/Nitryl chloride.yml | 34 +++++ input/reference_sets/main/Octasulfur.yml | 54 +++++++ .../main/Orthodifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Oxetane.yml | 64 ++++++++ input/reference_sets/main/Oxirane.yml | 49 ++++++ input/reference_sets/main/Oxoethenyl.yml | 34 +++++ input/reference_sets/main/Oxomethylium.yml | 29 ++++ input/reference_sets/main/Oxonium.yml | 34 +++++ .../reference_sets/main/Oxygen difluoride.yml | 29 ++++ input/reference_sets/main/Ozone.yml | 29 ++++ .../main/Peroxyhypochlorous acid.yml | 34 +++++ .../main/Peroxynitrous acid.yml | 39 +++++ input/reference_sets/main/Phenide.yml | 69 +++++++++ input/reference_sets/main/Phenol.yml | 79 ++++++++++ input/reference_sets/main/Phenolate.yml | 74 +++++++++ input/reference_sets/main/Phenoxy.yml | 74 +++++++++ input/reference_sets/main/Phenyl.yml | 69 +++++++++ input/reference_sets/main/Phenylethene.yml | 94 ++++++++++++ input/reference_sets/main/Phenylium.yml | 69 +++++++++ input/reference_sets/main/Phosgene.yml | 34 +++++ input/reference_sets/main/Piperidine.yml | 99 ++++++++++++ .../reference_sets/main/Propadienylidene.yml | 39 +++++ input/reference_sets/main/Propanamide.yml | 74 +++++++++ input/reference_sets/main/Propane.yml | 69 +++++++++ input/reference_sets/main/Propene.yml | 59 +++++++ input/reference_sets/main/Propionaldehyde.yml | 64 ++++++++ input/reference_sets/main/Propyl.yml | 64 ++++++++ input/reference_sets/main/Propylene oxide.yml | 64 ++++++++ input/reference_sets/main/Propyne.yml | 49 ++++++ input/reference_sets/main/Propynylidene.yml | 39 +++++ input/reference_sets/main/Pyridine.yml | 69 +++++++++ input/reference_sets/main/Pyrrolidine.yml | 84 ++++++++++ .../main/S-Ethyl thioacetate.yml | 84 ++++++++++ .../main/S-Isopropyl thioacetate.yml | 99 ++++++++++++ input/reference_sets/main/Succinic acid.yml | 84 ++++++++++ input/reference_sets/main/Succinonitrile.yml | 64 ++++++++ input/reference_sets/main/Sulfanyl.yml | 24 +++ .../main/Sulfur Hexafluoride.yml | 49 ++++++ input/reference_sets/main/Sulfur dioxide.yml | 29 ++++ input/reference_sets/main/Sulfur monoxide.yml | 24 +++ input/reference_sets/main/Sulfur trioxide.yml | 34 +++++ input/reference_sets/main/Sulfuric acid.yml | 49 ++++++ .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 39 +++++ .../main/Tetrafluoroethylene.yml | 44 ++++++ .../main/Tetrafluoromethane.yml | 39 +++++ .../main/Tetrahydro-2-methylthiophene.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-pyran.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-thiopyran.yml | 94 ++++++++++++ .../main/Tetrahydro-3-methylthiophene.yml | 94 ++++++++++++ input/reference_sets/main/Tetrahydrofuran.yml | 79 ++++++++++ .../main/Tetrahydrothiophene.yml | 79 ++++++++++ .../main/Tetramethylthiourea.yml | 114 ++++++++++++++ input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thiirane.yml | 49 ++++++ input/reference_sets/main/Thioacetamide.yml | 59 +++++++ input/reference_sets/main/Thiophene.yml | 59 +++++++ input/reference_sets/main/Thiourea.yml | 54 +++++++ input/reference_sets/main/Toluene.yml | 89 +++++++++++ input/reference_sets/main/Trichloromethyl.yml | 34 +++++ input/reference_sets/main/Trifluoromethyl.yml | 34 +++++ input/reference_sets/main/Trimethylamine.yml | 79 ++++++++++ .../reference_sets/main/Trimethylthiirane.yml | 94 ++++++++++++ input/reference_sets/main/Trioxidane.yml | 39 +++++ input/reference_sets/main/Trioxidanyl.yml | 34 +++++ input/reference_sets/main/Vinoxide.yml | 44 ++++++ input/reference_sets/main/Vinoxy.yml | 44 ++++++ input/reference_sets/main/Vinyl anion.yml | 39 +++++ input/reference_sets/main/Vinyl chloride.yml | 44 ++++++ input/reference_sets/main/Vinyl ether.yml | 69 +++++++++ input/reference_sets/main/Vinyl fluoride.yml | 44 ++++++ input/reference_sets/main/Vinyl.yml | 39 +++++ input/reference_sets/main/Vinylidene.yml | 34 +++++ input/reference_sets/main/Water.yml | 29 ++++ .../main/cis-12-Dichloroethene.yml | 44 ++++++ input/reference_sets/main/cyclohexene.yml | 94 ++++++++++++ .../main/gammaButyrolactone.yml | 74 +++++++++ input/reference_sets/main/iso-Butane.yml | 84 ++++++++++ input/reference_sets/main/iso-Butyl.yml | 79 ++++++++++ input/reference_sets/main/iso-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/iso-Propyl.yml | 64 ++++++++ input/reference_sets/main/meta-Xylene.yml | 104 +++++++++++++ input/reference_sets/main/n-Butane.yml | 84 ++++++++++ input/reference_sets/main/n-Butyl.yml | 79 ++++++++++ input/reference_sets/main/n-Heptane.yml | 129 ++++++++++++++++ input/reference_sets/main/n-Hexane.yml | 114 ++++++++++++++ input/reference_sets/main/n-Octane.yml | 144 ++++++++++++++++++ input/reference_sets/main/n-Pentane.yml | 99 ++++++++++++ .../reference_sets/main/n-Propyl benzene.yml | 119 +++++++++++++++ input/reference_sets/main/neo-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/o-Benzyne.yml | 64 ++++++++ input/reference_sets/main/sec-Butyl.yml | 79 ++++++++++ input/reference_sets/main/t-Butyl.yml | 79 ++++++++++ input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 406 files changed, 23459 insertions(+) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 402540577d..f53eb80ebe 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.61886558652588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1730442229 + - -0.6596028169 + - -0.0 + - - 0.5865048061 + - 0.1884634825 + - 0.0 + - - -0.5865048061 + - -0.1884634825 + - 0.0 + - - -1.1730442229 + - 0.6596028169 + - -0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index 895a75fb34..7dcf573a22 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.3754275192801 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1838140816 + - -0.1872417005 + - -0.0320270848 + - - -0.0934385042 + - 0.4746567349 + - 0.1276855821 + - - -1.2477529659 + - -0.2520396478 + - -0.075347621 + - - 1.3625336034 + - -0.5222112089 + - -1.0603757763 + - - 1.2168325627 + - -1.061499438 + - 0.6192905411 + - - 1.9869267232 + - 0.4846724903 + - 0.266153164 + - - -0.1191367086 + - 1.4200348882 + - -0.2194129818 + - - -2.1826033478 + - 0.2863363039 + - -0.0636222346 + - - -1.2268499981 + - -1.2942420904 + - 0.2084164479 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 3ffff5115f..7eeffcb737 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -20,6 +20,115 @@ adjacency_list: | 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.988697974517237 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5817969765 + - -0.4925082795 + - 0.002442184 + - - 1.2430187211 + - 0.6318056049 + - 0.4359501353 + - - 0.0041061973 + - 0.1425400932 + - -0.8020155329 + - - -1.2117700787 + - 1.0598821729 + - -0.6532983667 + - - -1.9982088261 + - 0.4757479043 + - 0.5333083007 + - - -1.5953215938 + - -1.0166493058 + - 0.6102942745 + - - -0.5954784102 + - -1.2387203378 + - -0.5368197411 + - - 2.8787116028 + - -0.3577191822 + - -1.0376954669 + - - 2.3117905356 + - -1.5330100564 + - 0.1758478173 + - - 3.4270044453 + - -0.2437689324 + - 0.641689732 + - - 0.4687422086 + - 0.2220611775 + - -1.7863867723 + - - -1.8024989899 + - 0.9916202814 + - -1.5701305205 + - - -0.9378085981 + - 2.106237852 + - -0.5160957507 + - - -3.0719599117 + - 0.6070869022 + - 0.3999016723 + - - -1.7269091554 + - 0.9892196569 + - 1.4557255004 + - - -2.4544799452 + - -1.6812461135 + - 0.5213334892 + - - -1.1228976244 + - -1.2301033481 + - 1.5684482299 + - - -1.119479884 + - -1.5611070422 + - -1.4418185142 + - - 0.1507401891 + - -1.9999143582 + - -0.3094882922 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index bbcf757fa6..77df87707f 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.088493843308541 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8112080904 + - -0.5538418082 + - 0.2596124159 + - - 0.9379615325 + - 0.4392593564 + - -0.4905406664 + - - -0.7082575792 + - 0.6783094368 + - 0.2193537927 + - - -1.4407965018 + - -0.9290274233 + - -0.1384615736 + - - 1.9382958816 + - -0.2475109117 + - 1.2978688762 + - - 2.796996313 + - -0.6223198531 + - -0.2048339915 + - - 1.3736762081 + - -1.552454952 + - 0.2529628127 + - - 0.8240625648 + - 0.1510948298 + - -1.5378002544 + - - 1.3914591883 + - 1.4312162405 + - -0.4803831133 + - - -1.4028206522 + - -1.1421506994 + - -1.2068655822 + - - -0.9560668563 + - -1.73048545 + - 0.4159173083 + - - -2.483720107 + - -0.8786809434 + - 0.1698122054 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index 77fb277541..d46bc2ee72 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.2163241036888 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7777698531 + - 0.6798566149 + - -0.0003000975 + - - -0.4750007067 + - -0.0309294297 + - -0.323876803 + - - -0.4698823182 + - -1.355523172 + - 0.2110569821 + - - 0.7287359612 + - 0.6834089824 + - 0.263771209 + - - 2.0521871431 + - 0.0297676589 + - -0.1096171146 + - - -1.906771242 + - 0.752032088 + - 1.0810546458 + - - -2.6326502573 + - 0.1391973589 + - -0.412717985 + - - -1.784774857 + - 1.6863192208 + - -0.422127535 + - - -0.3509077731 + - -0.0832469638 + - -1.4150671848 + - - -1.2224848155 + - -1.8348836397 + - -0.1477136337 + - - 0.6099318772 + - 0.703594462 + - 1.3513167597 + - - 0.7097335322 + - 1.7213998732 + - -0.0793275165 + - - 2.1882992632 + - 0.0171294997 + - -1.1935560063 + - - 2.8935028006 + - 0.5697440546 + - 0.32571937 + - - 2.0862647498 + - -0.9997235367 + - 0.2441000652 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 1770e7d8be..20d4658dc4 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.3348871510796565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.034413879 + - -0.6880983926 + - 0.069869543 + - - 1.293039132 + - 0.6111313382 + - 0.1598824496 + - - 0.0136669879 + - 0.8336056509 + - -0.1213615624 + - - -1.0109633692 + - -0.1581324876 + - -0.5865427447 + - - -2.1548614555 + - -0.3077440956 + - 0.4170840861 + - - 2.5025954534 + - -0.9279820642 + - 1.0270581144 + - - 1.3932426082 + - -1.5220811505 + - -0.2079512744 + - - 2.8392710513 + - -0.6223613288 + - -0.6659905995 + - - 1.8848034688 + - 1.4583360052 + - 0.4944343078 + - - -0.3593678552 + - 1.8466200526 + - 0.0108887506 + - - -1.4199504234 + - 0.1816192445 + - -1.5431996792 + - - -0.5558268328 + - -1.1305698218 + - -0.7755469501 + - - -2.6300783461 + - 0.6554058662 + - 0.612765758 + - - -2.92048554 + - -0.9898360775 + - 0.0455644241 + - - -1.7859746291 + - -0.6937228054 + - 1.3683865178 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index 13421eabef..9f3b1719ff 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.762959904823266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0193034339 + - -0.60632175 + - 0.1524916758 + - - 1.7308817727 + - 0.1458832732 + - 0.4590199826 + - - 0.8491049264 + - 0.3071638239 + - -0.7720406721 + - - -0.4494862551 + - 1.0610079608 + - -0.5103229653 + - - -1.6041067089 + - 0.2514462101 + - 0.62576078 + - - -2.0977192977 + - -1.1555877637 + - -0.3864521724 + - - 3.6404648218 + - -0.7152827093 + - 1.0420242258 + - - 3.6095876172 + - -0.085784054 + - -0.6047378369 + - - 2.8048932482 + - -1.6074242759 + - -0.22809348 + - - 1.9668332226 + - 1.1365446654 + - 0.861195317 + - - 1.1691743382 + - -0.374990988 + - 1.2372418232 + - - 1.4044572823 + - 0.8473996523 + - -1.546563516 + - - 0.6262895101 + - -0.6773660076 + - -1.1950407253 + - - -0.2363132523 + - 2.0282798848 + - -0.0495059653 + - - -0.9773692614 + - 1.2604556433 + - -1.44517174 + - - -2.5035712672 + - -0.8215185151 + - -1.3414631197 + - - -1.272426394 + - -1.8446710183 + - -0.5576160108 + - - -2.8788200047 + - -1.6816549041 + - 0.159383457 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index de1ba4bd0f..611264f34d 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.148519636518888 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3434386507 + - -0.2035145319 + - 0.0781710163 + - - 0.7505391674 + - 0.6591808408 + - -0.0469548703 + - - -0.4599567899 + - -0.2572204956 + - 0.0282264529 + - - -1.7754014636 + - 0.5109918036 + - -0.0396538553 + - - -2.9879684168 + - -0.4084804677 + - 0.0297995737 + - - 2.2035194074 + - -0.94620278 + - -1.0285676174 + - - 0.7344802761 + - 1.2544772492 + - -0.9602340844 + - - 0.7505280239 + - 1.3593690695 + - 0.7907300081 + - - -0.4172412829 + - -0.979988788 + - -0.7929989395 + - - -0.413734124 + - -0.8389423667 + - 0.9527618873 + - - -1.8070720312 + - 1.0945640256 + - -0.9648428582 + - - -1.813287999 + - 1.2346238656 + - 0.7803434986 + - - -2.9919103691 + - -0.9793044141 + - 0.9604047663 + - - -2.9830017678 + - -1.1232658982 + - -0.7954876782 + - - -3.920573528 + - 0.1540724601 + - -0.0213490488 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index d2a72ccf09..4028accfde 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.0708637715604423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4341623737 + - -0.574278249 + - 1.75822e-05 + - - 0.6405420263 + - 0.7229588139 + - -2.54631e-05 + - - -0.8515723493 + - 0.5605281812 + - 2.3207e-05 + - - -1.5132139699 + - -0.5874979264 + - -1.03726e-05 + - - 1.2084674517 + - -1.1760302624 + - -0.8817679075 + - - 2.5048700277 + - -0.3695977419 + - -0.0002034086 + - - 1.2087739243 + - -1.1757790472 + - 0.8820538737 + - - 0.9194339284 + - 1.328012514 + - -0.8690200378 + - - 0.9194928248 + - 1.3281020986 + - 0.8688867673 + - - -1.4197524527 + - 1.4869095625 + - 7.2557e-05 + - - -2.5951896958 + - -0.6078307033 + - 8.1222e-06 + - - -1.005604493 + - -1.5440513388 + - -5.96874e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index cd1891ef74..7f1ea22357 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.37898579779708 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5724692637 + - -0.4876776389 + - -8.49e-08 + - - 0.5502113893 + - 0.6503217514 + - -6.1526e-06 + - - -0.8287860259 + - 0.1623525706 + - 2.90625e-05 + - - -1.9496736591 + - -0.2618869399 + - -6.704e-06 + - - 1.4493583055 + - -1.1160099264 + - 0.8814192331 + - - 1.4490951318 + - -1.1162445252 + - -0.8812147812 + - - 2.58640995 + - -0.0876407667 + - -0.0002054904 + - - 0.6977654297 + - 1.2870094878 + - 0.8749607587 + - - 0.6977151954 + - 1.2869502722 + - -0.8750253593 + - - -2.9456698209 + - -0.6327230002 + - -3.10875e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index 38ad87e0d8..4af786a6f5 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.313788082817037 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2248984126 + - -0.1626746116 + - -0.0103364277 + - - -0.0904753647 + - 0.5039563032 + - 0.0895778026 + - - -1.1639869944 + - -0.3403582148 + - -0.018920111 + - - 1.3889284995 + - -0.6078849461 + - -1.0013888908 + - - 1.3080882721 + - -0.9705261668 + - 0.7205818659 + - - 2.0262780743 + - 0.5517076045 + - 0.1735854344 + - - -0.2397203108 + - 1.5314199078 + - -0.2209122346 + - - -1.9782168674 + - 0.1704591698 + - 0.004046464 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 91c7aa6caa..6af050f2b6 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.526767719043722 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0644612223 + - 1.07187e-05 + - 0.0248116481 + - - -0.6201308261 + - 2.9462e-05 + - -0.0364115133 + - - 0.1735330808 + - -1.1126118901 + - -0.0130923258 + - - 1.4837052875 + - -0.7094576405 + - 0.0143315288 + - - 1.4837394476 + - 0.7094153363 + - 0.0143419538 + - - 0.1735782048 + - 1.1126361739 + - -0.0130766799 + - - -2.4204734533 + - 0.0009953267 + - 1.056422736 + - - -2.4506431414 + - 0.8820246716 + - -0.4826516207 + - - -2.4503826891 + - -0.8831459095 + - -0.4808399169 + - - -0.2620017633 + - -2.0981773299 + - -0.0233599997 + - - 2.3428533328 + - -1.3591526663 + - 0.0224201131 + - - 2.3429197201 + - 1.3590743262 + - 0.0224004752 + - - -0.2619250137 + - 2.0982191577 + - -0.023407943 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 5f0611262d..7f860e6857 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.226300542581526 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.243128886 + - 0.0290720835 + - 0.0402664039 + - - 0.7517422369 + - 0.0744276212 + - 0.0041133929 + - - -0.0245350354 + - 1.152580029 + - 0.0269351375 + - - -1.4872747296 + - 0.812056318 + - -0.0937845229 + - - -1.5049843789 + - -0.706805683 + - 0.1678979018 + - - -0.0736522535 + - -1.1833432148 + - -0.1334643201 + - - 2.6383221687 + - -0.4413091186 + - -0.8641912569 + - - 2.6724771961 + - 1.0271498584 + - 0.1221894814 + - - 2.5952195929 + - -0.5681863343 + - 0.8850841283 + - - 0.3455847473 + - 2.1696724192 + - 0.0773656093 + - - -1.8552143033 + - 1.0542358376 + - -1.09698824 + - - -2.1154004304 + - 1.3619954404 + - 0.6094678693 + - - -2.2607277067 + - -1.230332605 + - -0.4168023383 + - - -1.7265208781 + - -0.8848057355 + - 1.2217911166 + - - 0.0216940208 + - -1.5801799472 + - -1.1511567846 + - - 0.258017239 + - -1.9761627383 + - 0.5414564563 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index b7edf5c259..2d84480cb0 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.2930347349589 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.26622642 + - -0.0765043596 + - 1.67e-06 + - - -0.1265052525 + - 0.3843843876 + - -6.9924e-06 + - - -1.3363875232 + - -0.0990513736 + - 1.0657e-06 + - - 1.7997682706 + - 0.282010465 + - 0.8810920903 + - - 1.306746227 + - -1.1736533345 + - -0.0006522593 + - - 1.800162917 + - 0.2830486697 + - -0.8804244902 + - - -1.5096302791 + - -1.1779054104 + - 1.61563e-05 + - - -2.2170490013 + - 0.5335276839 + - -5.9577e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index 9a28f86d6c..9b671261e0 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.449126829560416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.6994127645 + - -0.1474425898 + - -0.021550413 + - - 2.3558710688 + - 0.5667136749 + - 0.0458044121 + - - 1.1749026082 + - -0.3936997441 + - -0.0223412672 + - - -0.1720988597 + - 0.317451858 + - 0.0355311212 + - - -1.3415162017 + - -0.6509410566 + - -0.0396458461 + - - -2.9708304126 + - 0.1432040611 + - 0.0686797658 + - - 4.5307552115 + - 0.5562122642 + - 0.0307873989 + - - 3.8081430053 + - -0.8542356309 + - 0.8036408617 + - - 3.7966643215 + - -0.7100836754 + - -0.9523850055 + - - 2.2794511776 + - 1.2875188918 + - -0.7739860303 + - - 2.2921491219 + - 1.148588069 + - 0.970249788 + - - 1.244375785 + - -1.1117990494 + - 0.8023550378 + - - 1.2396818849 + - -0.9812019882 + - -0.945022883 + - - -0.2429062486 + - 1.0327168047 + - -0.7901873029 + - - -0.248844239 + - 0.9016665239 + - 0.9563582471 + - - -1.3166927069 + - -1.344240248 + - 0.8033803531 + - - -1.2940784475 + - -1.2519065657 + - -0.94811011 + - - -2.8548405458 + - 0.8830067712 + - -1.0427446513 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index a84a5d4633..91ab7915a9 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.3856929262277 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9300223856 + - -0.5065271391 + - -0.1082516143 + - - 1.7801021413 + - 0.4188020036 + - 0.2678703489 + - - 0.4314098029 + - -0.0906118111 + - -0.2239830141 + - - -0.7213404353 + - 0.8321001948 + - 0.1501083255 + - - -2.0673361477 + - 0.3362381692 + - -0.3333465903 + - - -2.3515895697 + - -0.8959048755 + - 0.3234080615 + - - 3.8866067452 + - -0.1273935959 + - 0.2533924462 + - - 3.0032676574 + - -0.6177290786 + - -1.1923441813 + - - 2.7829482442 + - -1.5019449882 + - 0.3157739271 + - - 1.7433609177 + - 0.5370615483 + - 1.3554345278 + - - 1.9618811724 + - 1.417761665 + - -0.1417594113 + - - 0.4631255932 + - -0.2054358147 + - -1.314024138 + - - 0.243319456 + - -1.0858056419 + - 0.186309604 + - - -0.5511149757 + - 1.8281669821 + - -0.270873204 + - - -0.7647216816 + - 0.9498936584 + - 1.2371878895 + - - -2.0412569176 + - 0.1923111514 + - -1.4208702069 + - - -2.8426680471 + - 1.0765113114 + - -0.1081190203 + - - -3.1891780879 + - -1.236166698 + - -0.0017574593 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index db89a8af6c..078cad64bc 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.88728430636075 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4029882044 + - -0.0725100373 + - -0.0121117491 + - - 0.9962247974 + - 0.5083074661 + - 0.0729660671 + - - -0.0682253962 + - -0.5677587974 + - -0.0745136292 + - - -1.7708374262 + - 0.0449289573 + - 0.0716609818 + - - 3.1587861111 + - 0.70672159 + - 0.0876266284 + - - 2.5730175286 + - -0.8051978824 + - 0.7792510336 + - - 2.5648775772 + - -0.5739022345 + - -0.9684319774 + - - 0.8555228428 + - 1.2595838437 + - -0.708869011 + - - 0.8521845675 + - 1.0229695635 + - 1.0250974962 + - - 0.0274980221 + - -1.3078451552 + - 0.7224650405 + - - 0.0439104921 + - -1.1007763585 + - -1.0191678917 + - - -1.7283239564 + - 0.8713515277 + - -0.9825911603 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index 702dfe8fd5..a1d94d6e1d 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.90111755797484 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5314926424 + - -0.5167442818 + - -0.1281917294 + - - 0.6335064814 + - 0.6399979003 + - 0.2914585316 + - - -0.7592007584 + - 0.5445050317 + - -0.2954082598 + - - -1.3803496419 + - -0.6300648352 + - 0.2186212508 + - - 1.6456464983 + - -0.545981183 + - -1.2144067946 + - - 2.5255742423 + - -0.4224979014 + - 0.3098713876 + - - 1.1079733136 + - -1.4685543925 + - 0.1896855148 + - - 1.0699243257 + - 1.5918411349 + - -0.0228751013 + - - 0.5463139968 + - 0.6739289739 + - 1.3805052005 + - - -0.6974489936 + - 0.4964146456 + - -1.3900104159 + - - -1.3414158175 + - 1.4327483041 + - -0.0270272596 + - - -2.2485606227 + - -0.7239328015 + - -0.1818637923 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index 9c70150ae1..71f31feb04 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.89051711698957 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1895030155 + - -0.1530728289 + - 8.5e-09 + - - -0.2123775413 + - 0.3895698413 + - 2.697e-07 + - - -1.306942036 + - -0.3167391689 + - -9.5e-08 + - - 1.7344643232 + - 0.1958365814 + - 0.878872024 + - - 1.7344608366 + - 0.1958295198 + - -0.8788770152 + - - 1.1878288019 + - -1.2412499324 + - 4.3026e-06 + - - -0.3062653285 + - 1.4800947877 + - -4.618e-07 + - - -2.3715892628 + - -0.1490580175 + - 5.13e-08 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index 106a181aa9..e4067e2033 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.50575045472792 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1323879161 + - -2.2286e-06 + - 7.59536e-05 + - - 0.3368958907 + - 0.0001083235 + - -0.0005729442 + - - 1.5708231027 + - -3.9699e-05 + - 0.0002794955 + - - -1.5499259914 + - -0.1431520351 + - 1.0047781031 + - - -1.5512140073 + - 0.9413769663 + - -0.3779083092 + - - -1.5508464651 + - -0.7986233068 + - -0.6255648235 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index bfe4ba8964..51b8da1d73 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 131.08658903025233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1345382059 + - -0.0321294195 + - -0.0002057213 + - - -0.3089568693 + - 0.0419416628 + - -0.0004583268 + - - -1.5847593588 + - 0.0112831744 + - 0.0004934274 + - - 1.5662494063 + - 0.4257589766 + - 0.889725768 + - - 1.4094506965 + - -1.0935183188 + - 0.0132233907 + - - 1.5655196175 + - 0.4030173048 + - -0.9018244437 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index 74b1e672bf..66323ec7a0 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.515466985000394 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.33356e-05 + - 1.7290097819 + - -0.1438230167 + - - -3.509e-07 + - 0.3347688137 + - 0.4304273718 + - - 1.4593887558 + - -0.5566419253 + - -0.0702764354 + - - -1.4593962101 + - -0.556629704 + - -0.0702773686 + - - -0.8885538918 + - 2.2617293407 + - 0.1931878594 + - - 0.8883754896 + - 2.2618499183 + - 0.1935375586 + - - 0.0002330225 + - 1.6879549109 + - -1.2318588089 + - - -5.8045e-06 + - 0.3314119542 + - 1.5149219286 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 6251564aac..69dc3d436c 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.6295487777128126 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.7813e-06 + - -1.7408225338 + - 0.0 + - - 7.714e-07 + - -0.4222114168 + - 0.0 + - - -1.4474302951 + - 0.5160802851 + - 2.4e-09 + - - 1.4474343239 + - 0.5160737988 + - 0.0 + - - 0.9330494504 + - -2.2842161322 + - 0.0 + - - -0.9330758807 + - -2.2841995902 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 9b69ae1474..068202679e 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -118.96141795604906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.368729578 + - -2.5279e-06 + - 0.0906655126 + - - 0.0615476624 + - -4.67e-08 + - -0.3582053592 + - - 0.7108494679 + - -1.097844456 + - 0.1357365464 + - - 0.7108448039 + - 1.097846716 + - 0.1357367363 + - - -1.4027780207 + - -0.0002534156 + - 1.1794014337 + - - -1.8733092516 + - -0.8872649702 + - -0.288115967 + - - -1.8731676407 + - 0.8875157757 + - -0.287705284 + - - 0.1970979601 + - -2.2821e-06 + - -1.4416006473 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index f93f3f242d..f3912cc281 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -81.66897098732481 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.3803646481 + - - 0.0 + - 0.0 + - 0.067672691 + - - 1.0775742984 + - 0.0 + - -0.6950827568 + - - -1.0775742984 + - 5.1e-09 + - -0.6950827568 + - - 0.9370307254 + - 0.0 + - 1.911624121 + - - -0.9370307254 + - -4.47e-08 + - 1.911624121 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index 5f80021812..81f3469225 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -86.66149334120288 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5510495073 + - 1.7863124625 + - 0.0121709376 + - - 0.0037626879 + - 0.3963552566 + - 0.2375332513 + - - -1.318112465 + - 0.3863415364 + - -0.1870612009 + - - -1.9948226854 + - -0.8238745152 + - 0.1007270033 + - - 0.7175304092 + - -0.5760599636 + - -0.5041887835 + - - 1.8834948907 + - -1.0371321651 + - 0.1394323173 + - - -0.011191596 + - 2.5108093861 + - 0.5996665325 + - - 0.4611816008 + - 2.0344967284 + - -1.044849668 + - - 1.5998542105 + - 1.8390948872 + - 0.3037048387 + - - 0.0552511421 + - 0.1129271727 + - 1.304885288 + - - -3.0326483455 + - -0.6820869314 + - -0.1910875108 + - - -1.9507232121 + - -1.0479068936 + - 1.1731391429 + - - -1.5694639979 + - -1.6595129856 + - -0.4565481423 + - - 2.30032413 + - -1.8283865863 + - -0.4795022396 + - - 2.6347752829 + - -0.2480615685 + - 0.2491661621 + - - 1.6563908294 + - -1.443592024 + - 1.1322444145 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 317be68a9d..08b65404d5 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.79348878081356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0018016408 + - 0.0031120136 + - 1.7607750115 + - - 0.0005863237 + - -0.0002813455 + - 0.2490435918 + - - -0.958322835 + - 1.3669281149 + - -0.3628637533 + - - 1.6643945978 + - 0.1455441097 + - -0.3603579938 + - - -0.705129658 + - -1.5141659803 + - -0.3601458809 + - - -1.0262940984 + - -0.0839126266 + - 2.1169998828 + - - 0.4330964506 + - 0.9346400925 + - 2.1181332629 + - - 0.584473768 + - -0.8389176283 + - 2.1232049117 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index 07c1360290..c02d361ff7 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.207039824697496 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9289873321 + - -0.2157214559 + - 1.47228e-05 + - - 0.6877616225 + - 0.1769685994 + - -5.0732e-05 + - - -0.5548335315 + - 0.5638070082 + - -1.08256e-05 + - - -1.7351726092 + - -0.3680537978 + - -1.18989e-05 + - - 2.4628273384 + - -0.3829651635 + - -0.9274263695 + - - 2.4626109742 + - -0.383127446 + - 0.9275535884 + - - -0.7551127747 + - 1.6314353248 + - 0.0001673451 + - - -1.4112344234 + - -1.4071855241 + - -0.0017006349 + - - -2.3588399562 + - -0.2012351578 + - 0.8800532004 + - - -2.3607080418 + - -0.1989241568 + - -0.8782947267 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index b15a17bfbf..c0f7d0224d 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.882921824083342 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5266670935 + - 0.0911867798 + - -0.2571760157 + - - 1.2290188361 + - 0.7008088944 + - 0.2568337534 + - - -0.0268832674 + - -0.0333961184 + - -0.2145503771 + - - -0.1043336811 + - -1.4369876263 + - 0.1963151915 + - - -1.2893878307 + - 0.675654575 + - 0.277072337 + - - -2.5445888777 + - 0.1311273046 + - -0.2189702849 + - - 2.6674386515 + - -0.9257558844 + - 0.1132085158 + - - 3.3910545638 + - 0.6745558047 + - 0.0607470018 + - - 2.5345167481 + - 0.0536660997 + - -1.3492329345 + - - 1.1639976056 + - 1.7445518698 + - -0.0656377461 + - - 1.2335484295 + - 0.7165898997 + - 1.3530847653 + - - -0.0426414659 + - -0.0279521006 + - -1.3115920324 + - - 0.053973873 + - -1.5176550662 + - 1.1962413216 + - - 0.6013828594 + - -1.9976092292 + - -0.2629980129 + - - -1.237508801 + - 1.7352038326 + - 0.0162663888 + - - -1.3009089594 + - 0.6281217962 + - 1.3726342769 + - - -2.5144654433 + - -0.8792184769 + - -0.1297637412 + - - -2.6444191393 + - 0.3309989221 + - -1.2074503352 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index 313733339e..690b1ba541 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {1,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.420333735144897 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7554942626 + - -0.7121159322 + - 0.0029469221 + - - -0.4735146472 + - 0.0354249931 + - -0.3227332726 + - - -0.528884957 + - 1.3823072001 + - 0.2357865975 + - - 0.7358824406 + - -0.674023568 + - 0.2678371726 + - - 1.9684234785 + - 0.0188621471 + - -0.1099307163 + - - -1.8834097277 + - -0.7804687339 + - 1.0848081683 + - - -1.7407898838 + - -1.7195340507 + - -0.4171134453 + - - -2.6232910702 + - -0.1907572704 + - -0.4046425569 + - - -0.344081471 + - 0.0433000438 + - -1.4186156688 + - - -1.2214941247 + - 1.9462093823 + - -0.2406129291 + - - 0.3748256072 + - 1.8268870093 + - 0.1175731275 + - - 0.6459091022 + - -0.6391316285 + - 1.3561570875 + - - 0.7163413834 + - -1.7280683945 + - -0.037334742 + - - 2.2116709215 + - -0.1828772901 + - -1.0724133984 + - - 2.746308428 + - -0.279457455 + - 0.4628982559 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index ada8c6c8da..5e0040bbd5 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.38237846295167 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4888515996 + - -0.5757086495 + - 6.11815e-05 + - - -2.1556517198 + - 0.070373832 + - -3.19193e-05 + - - 0.4888515996 + - 0.5757086495 + - 6.11815e-05 + - - 2.1556517198 + - -0.070373832 + - -3.19193e-05 + - - -0.3736892347 + - -1.1913629764 + - 0.8874203689 + - - -0.3736093123 + - -1.1914244605 + - -0.8872447835 + - - 0.3736093123 + - 1.1914244605 + - -0.8872447835 + - - 0.3736892347 + - 1.1913629764 + - 0.8874203689 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index f7d0630d76..1b9cbc3012 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.6985471285749663 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.48633e-05 + - 1.876778226 + - - -0.0 + - 7.07921e-05 + - 0.5910644578 + - - 0.0 + - -7.07921e-05 + - -0.5910644578 + - - -0.0 + - 1.48633e-05 + - -1.876778226 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index 8b4b9f93f0..94e088860d 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -105.52135736293563 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6807176922 + - -0.3144593987 + - 0.5105100396 + - - 1.4385788776 + - 0.1711587406 + - -0.5449803379 + - - -0.6807176922 + - 0.3144593987 + - 0.5105100396 + - - -1.4385788776 + - -0.1711587406 + - -0.5449803379 + - - 0.6043732326 + - -1.3975097221 + - 0.4008147922 + - - 1.1997456648 + - -0.0725661386 + - 1.4409479524 + - - -0.6043732326 + - 1.3975097221 + - 0.4008147922 + - - -1.1997456648 + - 0.0725661386 + - 1.4409479524 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index a9b08b8ccc..454f9415bc 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.01880745459584 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9642959225 + - -0.1172159582 + - 0.0002309381 + - - 1.7114523093 + - 0.5254281825 + - -0.0007070041 + - - 0.6445767324 + - -0.3944041474 + - 0.0001661068 + - - -0.6445831181 + - 0.3944752596 + - 0.0003706758 + - - -1.7114190308 + - -0.5254046175 + - -0.0005285304 + - - -2.9643092512 + - 0.1171440354 + - 0.000120494 + - - 3.0888139157 + - -0.7473172248 + - -0.8882952744 + - - 3.0893421514 + - -0.7436522003 + - 0.8912718252 + - - 3.7296395689 + - 0.6556897267 + - -0.0016054515 + - - 0.685272886 + - -1.0394667254 + - 0.8872980496 + - - 0.6844428414 + - -1.0401668852 + - -0.8864922177 + - - -0.684618002 + - 1.0404549446 + - -0.8861220554 + - - -0.6851559207 + - 1.0393122889 + - 0.8876717572 + - - -3.7295794048 + - -0.6558360884 + - -0.0011368086 + - - -3.0893357247 + - 0.7441421035 + - 0.8907684744 + - - -3.0889702521 + - 0.746656404 + - -0.888803311 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index 5af03a6279..bb53f5b57b 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.157397836137426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7590776075 + - -0.4406221556 + - 0.1046601908 + - - 0.6746138613 + - 0.9399308404 + - -0.3506016814 + - - -0.6746556897 + - 0.9399416092 + - 0.3505545609 + - - -1.759093357 + - -0.4406583215 + - -0.1045943594 + - - 1.1073204204 + - -1.3808753871 + - -0.5927165268 + - - 1.2295063477 + - 1.8367747128 + - -0.068816359 + - - 0.5484140675 + - 0.9547383892 + - -1.4320117035 + - - -0.5484418964 + - 0.9548517161 + - 1.4319634157 + - - -1.2295625793 + - 1.8367515877 + - 0.0686924855 + - - -1.1067333992 + - -1.3809880829 + - 0.592118108 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index 8d78a57b51..c7351e6703 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.75427100835095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.232968052 + - 0.0225637525 + - 0.0 + - - 0.1153115621 + - -0.0062394481 + - 0.0 + - - 1.3816980563 + - -0.1482031489 + - 0.0 + - - -1.7991584119 + - 0.0254118384 + - -0.9261587669 + - - -1.7991584119 + - 0.0254118384 + - 0.9261587669 + - - 2.0140681774 + - 0.7404482171 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index a51a40283a..7611bcce93 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.48191675482929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.3058466178 + - 1.28927e-05 + - -9.3632e-06 + - - 1.6769078702 + - -2.37654e-05 + - 5.053e-07 + - - 0.7242206229 + - 1.4542338981 + - 5.7919e-06 + - - -0.849641468 + - 0.6960087731 + - 5.2033e-06 + - - -2.0490476223 + - 1.3985138084 + - 3.201e-07 + - - -3.2412463453 + - 0.6960356112 + - -6.3588e-06 + - - -3.2412590125 + - -0.6960009216 + - -7.4423e-06 + - - -2.0490676097 + - -1.3984976395 + - -9.926e-07 + - - -0.849652707 + - -0.6960026779 + - 5.0575e-06 + - - 0.7241932067 + - -1.454263176 + - 6.8448e-06 + - - -2.0465514423 + - 2.4809579409 + - -4.478e-07 + - - -4.1784789647 + - 1.235943412 + - -1.23235e-05 + - - -4.1785021676 + - -1.2358928117 + - -1.47524e-05 + - - -2.0465932172 + - -2.4809455091 + - -2.6066e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index d23329488d..a600d2d0f9 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.995549345955652 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8345016089 + - -0.1112928452 + - 0.0 + - - 0.6093489748 + - 0.4026727961 + - 0.0 + - - -0.6093370298 + - -0.4026385343 + - 0.0 + - - -1.8345122999 + - 0.11127115 + - 0.0 + - - 2.7136624196 + - 0.5183037069 + - 0.0 + - - 1.9922338488 + - -1.1837579851 + - 0.0 + - - 0.4758006972 + - 1.4807238559 + - 0.0 + - - -0.4757583563 + - -1.480686469 + - 0.0 + - - -2.7136312589 + - -0.5183842032 + - 0.0 + - - -1.9923148742 + - 1.1837256946 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index c1f3d06dbb..06b1b7e2e0 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 114.1000733624159 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.6359e-06 + - 1.8893746518 + - - -0.0 + - -2.5903e-06 + - 0.6896962954 + - - -0.0 + - -2.22564e-05 + - -0.6896962987 + - - 0.0 + - 4.7811e-06 + - -1.8893746469 + - - 0.0 + - 1.31071e-05 + - 2.9525202274 + - - 1.0e-10 + - 5.54709e-05 + - -2.9525202366 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index cd6487f07f..3132aed804 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.81047978428992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2967385234 + - 1.12639e-05 + - 1.17261e-05 + - - 0.67317875 + - 2.71948e-05 + - -3.8747e-06 + - - -0.2810367688 + - 1.4588080736 + - 0.0867688236 + - - -1.8741783181 + - 0.69368352 + - -0.3062288745 + - - -1.8741340135 + - -0.6937643903 + - 0.3062608458 + - - -0.2809724169 + - -1.4587869372 + - -0.0867989506 + - - -2.6631593214 + - 1.3180811956 + - 0.1115605517 + - - -1.9893495424 + - 0.6464270197 + - -1.3889351303 + - - -2.6631055714 + - -1.3182157441 + - -0.1114709738 + - - -1.9892534784 + - -0.6464888231 + - 1.3889713872 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index f4f7fa7116..5675fb4aff 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.582744801216542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9424323362 + - -0.6621077238 + - 0.1927458632 + - - -1.0034500871 + - 0.5203567205 + - -0.8190520312 + - - -0.0020631494 + - 1.3688708219 + - -0.04833433 + - - 1.0100526727 + - 0.5813446967 + - 0.7728762736 + - - 2.0254198898 + - -0.5803965817 + - -0.1887297588 + - - -2.5233544515 + - 0.2403675649 + - 0.9963372223 + - - -0.4851890708 + - -0.098752442 + - -1.552145468 + - - -1.6985634569 + - 1.1538927113 + - -1.3668368983 + - - -0.5413987271 + - 2.0413138158 + - 0.6267911494 + - - 0.5286641123 + - 1.9986508808 + - -0.7678558374 + - - 0.520906298 + - 0.0268995177 + - 1.5707924977 + - - 1.7202327696 + - 1.2648083017 + - 1.237519012 + - - 1.1236650511 + - -1.5705448961 + - -0.2417988216 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index b6cc84036f..b9eba14631 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.12465433339836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2240773111 + - 0.6035235551 + - 0.0 + - - 0.0843739929 + - 1.2846291459 + - 0.0 + - - -1.134756873 + - 0.7583008034 + - 0.0 + - - -1.1548767359 + - -0.5693003055 + - 0.0 + - - -0.0893371461 + - -1.3616913879 + - 0.0 + - - 1.0705122623 + - -0.7153682024 + - 0.0 + - - 0.1555399291 + - 2.3669601555 + - 0.0 + - - -2.1273419952 + - -1.0491729327 + - 0.0 + - - 1.9718619067 + - -1.318481845 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index faa5f7371d..d1b63b091d 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -105.4408298246851 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2485994331 + - -1.3150512 + - 0.2666537204 + - - -1.0040015723 + - -0.8633786914 + - -0.1809309337 + - - -1.2635302147 + - 0.4427302072 + - 0.2663014117 + - - -0.2454835293 + - 1.3008908516 + - -0.181359626 + - - 1.01481755 + - 0.8723765144 + - 0.2672815187 + - - 1.249552225 + - -0.4374874106 + - -0.1815502724 + - - -1.7628226323 + - -1.5163739585 + - 0.2379968079 + - - -1.0285298569 + - -0.8847312532 + - -1.2827851699 + - - -0.2506953898 + - 1.3319773342 + - -1.283290356 + - - -0.4313307438 + - 2.2850609477 + - 0.2367481653 + - - 1.279081178 + - -0.4474388959 + - -1.2834999637 + - - 2.194800557 + - -0.7690868443 + - 0.2359823025 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index f33404f644..68f1a21070 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.549142888562969 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4591304123 + - 0.5226391364 + - 0.2963988626 + - - -1.1995796895 + - 0.142489076 + - -0.9595164797 + - - -0.3556237156 + - -1.092352856 + - -0.6711656722 + - - 0.3558948179 + - -1.0874242444 + - 0.6787691515 + - - 1.1992323612 + - 0.1498042845 + - 0.9582924474 + - - 2.4593169116 + - 0.520526965 + - -0.2998696253 + - - -3.1353793412 + - -0.6303985039 + - 0.1928960174 + - - -1.6836083931 + - 0.0535869872 + - -1.9306429486 + - - -0.5750954003 + - 1.0362752677 + - -1.0026426389 + - - 0.3824158813 + - -1.178413669 + - -1.4726843977 + - - -0.9895949243 + - -1.9813644135 + - -0.7295520096 + - - 0.9904360982 + - -1.9756127401 + - 0.7432207713 + - - -0.3821511779 + - -1.1684391982 + - 1.4807728217 + - - 0.5744324071 + - 1.0437136255 + - 0.9946309258 + - - 1.6828659913 + - 0.0681194936 + - 1.9302598323 + - - 3.1331522255 + - -0.6332220323 + - -0.1890028535 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index 44a0d8b785..33aa508bf7 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {7,S} 12 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.73418715768176 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7073836416 + - -1.141e-07 + - 0.0 + - - 1.3585328573 + - 7.864e-07 + - -5.0e-10 + - - 0.693618004 + - 1.2098355438 + - 0.0 + - - -0.6936184735 + - 1.2098343177 + - 0.0 + - - -1.3585328573 + - -7.864e-07 + - -5.0e-10 + - - -2.7073836416 + - 1.141e-07 + - -1.13e-08 + - - -0.693618004 + - -1.2098355438 + - 1.04e-08 + - - 0.6936184735 + - -1.2098343177 + - -1.56e-08 + - - 1.258230171 + - 2.1317280116 + - 0.0 + - - -1.2582355551 + - 2.1317237464 + - 0.0 + - - -1.258230171 + - -2.1317280116 + - 1.093e-07 + - - 1.2582355551 + - -2.1317237464 + - -5.6e-08 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 2e4951b282..fb17f1de9d 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -69.8758212678306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0005439824 + - -1.3783441679 + - -0.2944760275 + - - -1.162825346 + - -0.7321381973 + - 0.1955186276 + - - -1.1633957143 + - 0.7312665207 + - -0.1955219038 + - - -0.0005398046 + - 1.3783441037 + - 0.2944763325 + - - 1.1628246091 + - 0.7321355841 + - -0.1955271671 + - - 1.1633951802 + - -0.7312638496 + - 0.1955302756 + - - -1.2038925754 + - -0.82063055 + - 1.2894626272 + - - -2.0201071899 + - -1.2501010872 + - -0.2340836522 + - - -1.2045619193 + - 0.8197731549 + - -1.2894644532 + - - -2.021069715 + - 1.2485590948 + - 0.2341106137 + - - 1.2038742263 + - 0.8206116502 + - -1.2894731812 + - - 2.0201120342 + - 1.2501061314 + - 0.2340544442 + - - 1.2045449693 + - -0.8197543405 + - 1.2894747829 + - - 2.0210743732 + - -1.2485638873 + - -0.2340826151 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index ffe7a960ae..c465f63e5d 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.852256904633673 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8537013448 + - -0.593952043 + - -0.0209635226 + - - 1.9189542042 + - 0.3319785403 + - 0.1298123458 + - - 0.5679244057 + - 0.296907408 + - -0.5154945708 + - - -0.5679186111 + - 0.296779891 + - 0.5155375152 + - - -1.9189432997 + - 0.3319871488 + - -0.129778644 + - - -2.8537172061 + - -0.5939334098 + - 0.0208859207 + - - 2.6906672973 + - -1.4583566274 + - -0.6549847704 + - - 3.8109981094 + - -0.520464469 + - 0.4782787245 + - - 2.1173558672 + - 1.1835325928 + - 0.7768020174 + - - 0.4514384699 + - 1.1715828297 + - -1.1647382821 + - - 0.4842466819 + - -0.5853928153 + - -1.1543339927 + - - -0.4842319996 + - -0.5856702078 + - 1.1541719927 + - - -0.4514495489 + - 1.1713016404 + - 1.1649915672 + - - -2.1173071572 + - 1.1836111178 + - -0.7766894958 + - - -3.8110145003 + - -0.520365389 + - -0.478343777 + - - -2.6907082457 + - -1.4583838848 + - 0.6548517508 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index 59e3e20199..e59a999112 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.49250774415094 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4397533133 + - -1.0978320182 + - 0.0 + - - -1.1148169531 + - 0.0297167712 + - 0.0 + - - -0.3539534984 + - 1.157040823 + - 0.0 + - - 0.8685128049 + - 0.6786121599 + - 0.0 + - - 0.8355479464 + - -0.6625238803 + - 0.0 + - - -2.1920380752 + - 0.0441397364 + - 0.0 + - - 1.7823633936 + - 1.2497126925 + - 0.0 + - - 1.5946116273 + - -1.3206204866 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index 249073c0ed..92362550cc 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.209545074549816 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9956169394 + - 0.5142574748 + - 0.0 + - - -0.1016315652 + - 1.2224803196 + - 0.0 + - - -1.126030877 + - 0.3060016527 + - 0.0 + - - -0.6319901867 + - -0.9638363223 + - 0.0 + - - 0.734155148 + - -0.8187965524 + - 0.0 + - - 2.000167583 + - 0.9055337285 + - 0.0 + - - -2.1574945329 + - 0.6158838094 + - 0.0 + - - -1.109013518 + - -1.9275039595 + - 0.0 + - - 1.4131001341 + - -1.5582367802 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index def5975fee..7bef0a0ce1 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.27314426943174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0016069693 + - 0.4081972343 + - 0.0 + - - -0.0816422995 + - 1.1958683991 + - 0.0 + - - -1.101098832 + - 0.3538269863 + - 0.0 + - - -0.6707622446 + - -0.9884605951 + - 0.0 + - - 0.6992158683 + - -0.9074206341 + - 0.0 + - - 1.9120220597 + - 0.8312887837 + - 0.0 + - - -2.1082559096 + - 0.7378142532 + - 0.0 + - - -1.271865117 + - -1.8803798759 + - 0.0 + - - 1.4642175285 + - -1.664857137 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index c33c2f4ce6..9b4d46ac3e 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.26890621629979 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9287711369 + - -1.4942395679 + - 0.2558016816 + - - -0.7109011719 + - -0.1249098951 + - -0.3704911192 + - - -1.9073776867 + - 0.7888294161 + - -0.1397153458 + - - 0.7509675514 + - 0.7280001775 + - 0.2958229552 + - - 2.0632180987 + - -0.3694127922 + - -0.2700437836 + - - -0.0825897176 + - -2.1601934476 + - 0.0876234019 + - - -1.0802158234 + - -1.3983968305 + - 1.3324920885 + - - -1.8134961377 + - -1.9681446433 + - -0.1763495862 + - - -0.5472302496 + - -0.2363133661 + - -1.446266783 + - - -2.0620214364 + - 0.9539133995 + - 0.9287555465 + - - -1.765854614 + - 1.7577440759 + - -0.6184058935 + - - -2.8117487711 + - 0.3311735256 + - -0.5439543917 + - - 3.00725777 + - 0.1257944714 + - -0.0497984163 + - - 2.0459017279 + - -1.3274797842 + - 0.2461377046 + - - 1.9975078107 + - -0.5277032066 + - -1.3467095514 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index a0dfb78740..639681714e 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.088310796231053 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2224530623 + - 1.5456710431 + - 0.0138907662 + - - 0.2382603245 + - 0.4348706333 + - 0.3498961154 + - - 0.9560982391 + - -1.2089123174 + - 0.0051572616 + - - -1.1102218232 + - 0.6447946394 + - -0.3355777083 + - - -2.2018713113 + - -0.3133054968 + - 0.1169303045 + - - 2.1728647185 + - 1.3988718219 + - 0.5245250989 + - - 1.4158931698 + - 1.5705027301 + - -1.0611338331 + - - 0.8138864709 + - 2.516488013 + - 0.303896688 + - - 0.0808255493 + - 0.4082174928 + - 1.4326303215 + - - 1.1622238526 + - -0.9982707705 + - -1.3041251913 + - - -0.9656776154 + - 0.5696123511 + - -1.4184314836 + - - -1.4233719111 + - 1.6754690948 + - -0.1383694754 + - - -2.3742580167 + - -0.2256674187 + - 1.1921718929 + - - -1.9284845908 + - -1.3465354371 + - -0.095001779 + - - -3.1431949663 + - -0.0982757128 + - -0.3895152908 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 9850fa0152..e4497a7e7d 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.88909318102364 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0605499399 + - -0.000413202 + - -0.0001412601 + - - 0.5995798227 + - -7.35812e-05 + - 0.000235855 + - - -0.599487018 + - 0.0001634616 + - 0.0002688905 + - - -2.0604571048 + - 0.000414766 + - -4.93572e-05 + - - 2.4492817073 + - 0.8724297323 + - -0.5250208709 + - - 2.4488962821 + - -0.891092871 + - -0.4944741237 + - - 2.4498687697 + - 0.0171454873 + - 1.0180912409 + - - -2.448831239 + - 0.8634590315 + - -0.5411376435 + - - -2.4497362758 + - 0.0371897141 + - 1.0176862516 + - - -2.4492048582 + - -0.8991971642 + - -0.4776193124 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index be514ccf35..e84c97400f 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 C u0 p0 c0 {1,T} {3,S} 6 C u0 p0 c0 {2,T} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.06087956319456 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 7.02478e-05 + - -5.07986e-05 + - 3.1288164598 + - - -3.18827e-05 + - 0.0002384358 + - 1.978880043 + - - -7.98238e-05 + - 5.66784e-05 + - 0.5995775659 + - - -2.72344e-05 + - -0.0002993484 + - -0.5995775593 + - - 1.43442e-05 + - -0.0002619228 + - -1.978880106 + - - 3.65494e-05 + - 0.0002789332 + - -3.1288164114 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 9fa371d34a..e8890cda51 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.90885588671442 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3365234769 + - 1.4435402519 + - -0.0081395669 + - - 0.2682219308 + - 0.4354279905 + - 0.359989703 + - - 0.8593313867 + - -1.2208644424 + - -0.0701061292 + - - -1.0603504674 + - 0.7043832928 + - -0.3248595064 + - - -2.1886726195 + - -0.2146396611 + - 0.1179594815 + - - 1.5067040233 + - 1.4411763208 + - -1.0854348651 + - - 2.2775612862 + - 1.2190388587 + - 0.4906018982 + - - 1.0136443269 + - 2.4432419334 + - 0.2901478274 + - - 0.1296495746 + - 0.4014501928 + - 1.4409521345 + - - -0.9131940791 + - 0.6378868556 + - -1.4062439048 + - - -1.3228258943 + - 1.7445591735 + - -0.1055483018 + - - -2.3464360902 + - -0.14739624 + - 1.196617492 + - - -3.1233332864 + - 0.0550277686 + - -0.3737968318 + - - -1.9647373605 + - -1.2525605876 + - -0.125191919 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 20bb6708cb..627796fceb 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.273251459574496 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3931879197 + - -0.2922947922 + - -0.0648765614 + - - 0.0961132939 + - 0.8998932685 + - 0.2855004229 + - - -1.2060553786 + - 0.4504296364 + - -0.3376342836 + - - -1.675512622 + - -0.7627515963 + - 0.2067937312 + - - 0.4218038532 + - 1.8549708923 + - -0.1198480221 + - - 0.0126794001 + - 0.9609828229 + - 1.3677684891 + - - -1.9679995483 + - 1.201890368 + - -0.1228543049 + - - -1.0899128365 + - 0.3837087032 + - -1.4246707734 + - - -0.9970120184 + - -1.4324659774 + - 0.0609594694 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index 2b81902209..b27e578312 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.285578932791277 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2307980489 + - -0.2710342808 + - 0.0082180719 + - - -0.0069165783 + - 0.5377157683 + - -0.0302433867 + - - -1.1898326705 + - -0.2547151827 + - -0.0431512893 + - - 1.2739129312 + - -1.2013498317 + - -0.5406935806 + - - 2.1316257687 + - 0.1122892573 + - 0.4642298953 + - - -0.0581845958 + - 1.131264479 + - -0.9514981032 + - - -0.0236508407 + - 1.2539208544 + - 0.8000437194 + - - -1.1483307231 + - -0.8584922225 + - 0.7052802718 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index d39d1663cf..5126ed5e0d 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.991473562743295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6199450506 + - -1.4397367308 + - -0.1019131657 + - - -0.4189085103 + - 0.00902891 + - 0.3187984149 + - - 0.690424339 + - 0.6053674279 + - -0.3411108541 + - - 1.9418543593 + - 0.1174362985 + - 0.0805308607 + - - -1.6253310986 + - 0.8625619177 + - -0.0145458123 + - - -0.7699152097 + - -1.4946623752 + - -1.1819508428 + - - 0.2329447391 + - -2.0646107867 + - 0.1624272388 + - - -1.4995961507 + - -1.8555780741 + - 0.3915059735 + - - -0.2348565805 + - 0.0461544535 + - 1.4032067535 + - - 2.0380011785 + - 0.1617847776 + - 1.1726590288 + - - 2.7026902173 + - 0.7551401501 + - -0.3651491477 + - - 2.119202679 + - -0.9130529852 + - -0.2435350002 + - - -2.5137563586 + - 0.4857657051 + - 0.4932807979 + - - -1.8067484995 + - 0.8453163593 + - -1.090628477 + - - -1.4573789253 + - 1.8950609808 + - 0.2898487223 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index ae10084c96..c7cb899576 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.65765202131429 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9691475225 + - -1.3458686693 + - 0.0794106004 + - - 1.439129744 + - -0.0548183669 + - -0.5328252535 + - - 0.5626282959 + - 0.7728808852 + - 0.4065877202 + - - 0.1245670731 + - 2.0694932947 + - -0.2641190751 + - - -0.6347634552 + - -0.008930556 + - 0.9534431576 + - - -1.8043925656 + - -0.6403788446 + - -0.2908688 + - - 1.1665889891 + - -2.0505989588 + - 0.3068439166 + - - 2.5058190316 + - -1.1473869462 + - 1.0101388173 + - - 2.6583209314 + - -1.8481102659 + - -0.5999493129 + - - 0.8715355451 + - -0.2750512387 + - -1.4421736745 + - - 2.2800486722 + - 0.5693397623 + - -0.8470315001 + - - 1.1699162536 + - 1.0279245145 + - 1.2851102042 + - - -0.4468070234 + - 2.6981626739 + - 0.4217284911 + - - -0.5039918403 + - 1.8594057807 + - -1.1312224006 + - - 0.9897269648 + - 2.6410530315 + - -0.6038014842 + - - -1.2401329078 + - 0.643285245 + - 1.5847932602 + - - -0.3133841315 + - -0.8408243321 + - 1.5776643924 + - - -1.0316145163 + - -1.6276772786 + - -0.763182806 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 872ecffda0..b61d6b4099 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.97152942780402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7182076514 + - -0.7826320562 + - 0.0030555215 + - - -0.4581076369 + - 0.003034241 + - -0.3439242103 + - - -0.586181966 + - 1.4536212892 + - 0.1067436123 + - - 0.7662501857 + - -0.6781659944 + - 0.2755507891 + - - 2.0719508222 + - -0.1190638382 + - -0.0524527376 + - - -1.6483443624 + - -1.8180042039 + - -0.3361100814 + - - -2.6027070946 + - -0.3366930289 + - -0.4543650774 + - - -1.8753709199 + - -0.7955803521 + - 1.0852724233 + - - -0.3280547242 + - -0.0118319638 + - -1.4335736397 + - - -1.4604783116 + - 1.9285278414 + - -0.3413531754 + - - -0.6993523555 + - 1.5063587479 + - 1.1937712875 + - - 0.2863559611 + - 2.0468160367 + - -0.1712885525 + - - 0.7705367943 + - -1.731121969 + - -0.019614884 + - - 0.6599394759 + - -0.6667347447 + - 1.365642183 + - - 2.1600110913 + - 0.8305309968 + - 0.2860356676 + - - 2.2112911019 + - -0.0939653713 + - -1.0558012632 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index d7ef30e77e..37a544cfdc 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.794953830400853 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9929138493 + - -1.4548237663 + - -0.0958685222 + - - -0.8761661316 + - 0.000994836 + - 0.3385484375 + - - -2.1599707657 + - 0.7629338179 + - 0.018104124 + - - 0.3047480847 + - 0.7023902156 + - -0.3284955691 + - - 1.949786357 + - 0.0721390689 + - 0.1151550106 + - - -1.8651989854 + - -1.9254242123 + - 0.3599669536 + - - -1.1074282338 + - -1.5228293597 + - -1.182042697 + - - -0.1159744416 + - -2.0342045267 + - 0.1933650777 + - - -0.7095194122 + - 0.0290352487 + - 1.4200027689 + - - -3.0188322608 + - 0.3037957803 + - 0.5096551259 + - - -2.1001248079 + - 1.802829006 + - 0.3447103538 + - - -2.3521992999 + - 0.7590645238 + - -1.0583071429 + - - 0.3305590856 + - 1.7519162496 + - -0.0293298736 + - - 0.1958444558 + - 0.6836302259 + - -1.4148273082 + - - 1.8921081596 + - -1.0710086568 + - -0.579404249 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index 607da50bbe..fbcc397d3b 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.86748865049714 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.6941336447 + - 0.797575427 + - 0.0080754067 + - - -0.4470257918 + - -0.0063050396 + - -0.343029896 + - - -0.5680555888 + - -1.4502511882 + - 0.1299500579 + - - 0.7786853063 + - 0.6625488751 + - 0.2522875547 + - - 1.940333159 + - -0.03839344 + - -0.1772128893 + - - -1.6271327469 + - 1.825272966 + - -0.3542528783 + - - -2.5836955973 + - 0.3439314314 + - -0.4305622099 + - - -1.8405888868 + - 0.8305132459 + - 1.0912673595 + - - -0.3172757001 + - -0.0030541688 + - -1.430440985 + - - 0.3269986208 + - -2.0198688478 + - -0.1146630634 + - - -0.7073973026 + - -1.4844461611 + - 1.2146030293 + - - -1.4269090462 + - -1.939812786 + - -0.332200616 + - - 0.7014029919 + - 0.6483150456 + - 1.3481523935 + - - 0.8205659371 + - 1.7094894206 + - -0.0708849841 + - - 2.7145447718 + - 0.3753989283 + - 0.2129863293 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 80fe4cefd4..3df4d98756 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.62829240639495 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4562602619 + - -1.5174325929 + - -0.1897890643 + - - -0.4299800972 + - -0.0064432303 + - 0.0282023161 + - - -0.4944381473 + - 0.2375906685 + - 1.4712030964 + - - -1.6476887476 + - 0.6346411254 + - -0.6238678891 + - - 0.8420651001 + - 0.5902169723 + - -0.598263686 + - - 2.0489022166 + - 0.045597127 + - 0.0228297616 + - - -1.3858134846 + - -1.9311960965 + - 0.2003975255 + - - 0.3670418276 + - -2.0001550538 + - 0.3400827729 + - - -0.3795138127 + - -1.7631395587 + - -1.2518820127 + - - 0.4039577994 + - -0.006508038 + - 1.8779405751 + - - -0.6302586008 + - 1.2280543898 + - 1.6473808623 + - - -1.6381166211 + - 1.7192601188 + - -0.4844612681 + - - -2.5609915599 + - 0.2416110439 + - -0.1767430547 + - - -1.6693947211 + - 0.4328828808 + - -1.6963172439 + - - 0.810159399 + - 0.4398758392 + - -1.6863286331 + - - 0.8305898712 + - 1.6690624134 + - -0.4211690971 + - - 2.2770754355 + - -0.8631315525 + - -0.3598429562 + - - 2.8452000217 + - 0.6451753982 + - -0.1449775361 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index 670abe12d4..e04617e1ec 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.86365692448398 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7983809694 + - 0.9199675661 + - 1.2665944247 + - - 0.6613293385 + - 0.0812181921 + - 5.51396e-05 + - - -0.913594012 + - -0.8581107708 + - 0.0008322714 + - - -2.1581816728 + - 0.4448817902 + - 0.0002726609 + - - 1.7438102737 + - -0.9964442498 + - -0.0285363247 + - - 0.7738602922 + - 0.9619425947 + - -1.2399589295 + - - 1.7718859018 + - 1.4176371549 + - 1.2768207029 + - - 0.0336440247 + - 1.6957924475 + - 1.3198071587 + - - 0.7189973897 + - 0.2947633601 + - 2.1561251231 + - - -3.122459305 + - -0.0610077712 + - 0.0146563861 + - - -2.1064126166 + - 1.0574738367 + - -0.8980209376 + - - -2.089690903 + - 1.0744561384 + - 0.8857443781 + - - 2.7292456912 + - -0.5253068778 + - -0.0240777754 + - - 1.6718559931 + - -1.6480293081 + - 0.8437021821 + - - 1.6614933712 + - -1.6113393389 + - -0.9260042062 + - - 0.0166577754 + - 1.7468669503 + - -1.2458257257 + - - 1.7520955062 + - 1.4499134949 + - -1.2583290914 + - - 0.6649961574 + - 0.3691568859 + - -2.1484763628 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index 763940c61b..88ed562548 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.498719599832217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1191432027 + - -0.8422938759 + - -1.4499261637 + - - -0.2419547842 + - -0.3886815167 + - 0.0034073363 + - - -0.9361973358 + - 1.3124523532 + - -0.0714955813 + - - -1.2089554199 + - -1.3013370384 + - 0.7506665169 + - - 1.1186042806 + - -0.3992688518 + - 0.714306424 + - - 2.2337266164 + - 0.3875486341 + - 0.0400586524 + - - 0.4848251055 + - -0.1536306476 + - -2.0403684206 + - - 0.3524863736 + - -1.8272612837 + - -1.485973996 + - - -1.1031160201 + - -0.916163266 + - -1.9144765362 + - - -1.0705889698 + - 1.4799166319 + - 1.2525034647 + - - -0.8346110974 + - -2.3288400076 + - 0.739282655 + - - -2.1956998472 + - -1.2843153672 + - 0.2884743337 + - - -1.3130683388 + - -0.9921069152 + - 1.7924621856 + - - 1.4219092665 + - -1.4482036813 + - 0.8118592321 + - - 0.9707856165 + - -0.0287355553 + - 1.7330766627 + - - 1.9379396481 + - 1.4240137348 + - -0.1239143053 + - - 2.5061587224 + - -0.045037399 + - -0.9233522 + - - 3.1284719723 + - 0.3853219967 + - 0.6632796296 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index 89e1add0ea..fb325d3278 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.016277847713138 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2520048351 + - -0.8020963904 + - 0.3354482096 + - - -7.30425e-05 + - -0.0050402104 + - -0.016344613 + - - 0.0010145481 + - 0.1954161128 + - -1.4722800647 + - - 0.0038283343 + - 1.3203124476 + - 0.7520588071 + - - 1.246824533 + - -0.8095856312 + - 0.3361647818 + - - -1.2601521894 + - -1.7489389709 + - -0.2047465655 + - - -2.1527013687 + - -0.2459268801 + - 0.0634354439 + - - -1.2941939211 + - -1.0058248133 + - 1.4067499148 + - - -0.8111738434 + - 0.7353434196 + - -1.7519698606 + - - 0.817248107 + - 0.7293878138 + - -1.7515843116 + - - -0.878300506 + - 1.9132562416 + - 0.4994309222 + - - 0.8904998625 + - 1.9069631484 + - 0.5007153366 + - - 0.0025122532 + - 1.1550050349 + - 1.831913445 + - - 1.2501691073 + - -1.7558269973 + - -0.2051072028 + - - 2.1509445279 + - -0.2581704638 + - 0.0658727632 + - - 1.2865961963 + - -1.0147216173 + - 1.407287454 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index 577128c1eb..1e360958b1 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.728520681410078 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8362638333 + - 0.7223625518 + - 1.2525413765 + - - 0.343287334 + - 0.0056979685 + - 1.44078e-05 + - - -1.4923300309 + - -0.076134733 + - -7.4841e-05 + - - 0.8366260183 + - 0.7180108302 + - -1.2548613451 + - - 0.8125069609 + - -1.4474174006 + - 0.002543515 + - - 0.4878165128 + - 1.7563475639 + - 1.2747351014 + - - 0.4789141289 + - 0.2225434032 + - 2.1525864754 + - - 1.9297301263 + - 0.7334079458 + - 1.2693610035 + - - -1.705956077 + - 1.2478201056 + - -0.0009285692 + - - 0.4796078259 + - 0.2149858937 + - -2.1532488869 + - - 0.4881022189 + - 1.751871847 + - -1.2808560654 + - - 1.9300985425 + - 0.7290378056 + - -1.2713604882 + - - 0.4564137637 + - -1.9744340035 + - 0.8888328505 + - - 1.9042671768 + - -1.4777846745 + - 0.0024342876 + - - 0.4561813965 + - -1.9775638583 + - -0.8817859773 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index a9117d85b7..a497d1bb19 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 77.15714730663836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9978189461 + - 0.0369591817 + - 9.25639e-05 + - - 0.5502847351 + - 0.0167283144 + - -0.0001580661 + - - -0.1908855697 + - 1.1072143724 + - -6.22259e-05 + - - -1.4081022837 + - 0.5940177201 + - 6.76167e-05 + - - -1.3989733686 + - -0.7515824887 + - 7.02322e-05 + - - -0.14279949 + - -1.0986353732 + - -5.88988e-05 + - - 2.3537250106 + - 0.5490554337 + - 0.8905634866 + - - 2.3537848247 + - 0.5537465425 + - -0.8876130057 + - - 2.3341544152 + - -0.9948555685 + - -0.0025694357 + - - -2.3033483729 + - 1.1901184071 + - 0.0001205804 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index afc54399e0..e678fd77fa 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.18057706569947 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3948618967 + - -1.1751977462 + - 0.3377767692 + - - 0.6113668285 + - 0.1293470746 + - 0.4546159602 + - - 1.3008670682 + - 1.2577343089 + - -0.3118595761 + - - -0.7840974412 + - -0.0702016362 + - -0.119144689 + - - -1.8192751912 + - 0.2372895606 + - 0.7089791666 + - - -0.9638248771 + - -0.4734225865 + - -1.2513616665 + - - 0.9215438613 + - -1.9792459135 + - 0.902936199 + - - 1.4451394282 + - -1.4798793416 + - -0.7073991953 + - - 2.4101598883 + - -1.0425396557 + - 0.7139796427 + - - 0.5301112362 + - 0.4095397049 + - 1.5094061 + - - 0.7520663539 + - 2.196866384 + - -0.2255627096 + - - 1.3661963741 + - 0.9969795044 + - -1.3683885032 + - - 2.3099382171 + - 1.414674927 + - 0.0715507707 + - - -1.6713196675 + - 0.6044728776 + - 1.6299433106 + - - -2.7563004496 + - 0.1553932738 + - 0.3532427654 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index 1b40382a25..892990afe3 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.927209380834046 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2659752742 + - 0.1058956058 + - -3.49934e-05 + - - 0.7741224913 + - 0.2177272134 + - 1.18059e-05 + - - -0.2311525092 + - -1.1792151366 + - 2.87572e-05 + - - -1.6638539062 + - -0.2394700596 + - -5.56475e-05 + - - -1.3840053912 + - 1.0892343578 + - -9.7714e-06 + - - 0.0168245923 + - 1.3488859845 + - 3.69736e-05 + - - 2.7075381449 + - 1.101727832 + - 0.0003842442 + - - 2.630023326 + - -0.4240622933 + - -0.881268297 + - - 2.6300510593 + - -0.4248266707 + - 0.8807262663 + - - -2.6298166941 + - -0.7170987379 + - -7.6939e-05 + - - -2.1429371341 + - 1.8579446912 + - -2.8535e-06 + - - 0.449203082 + - 2.3401187529 + - 8.72605e-05 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index bf758dfeb7..77241d8bcb 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.71014231623674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0843491717 + - 1.2620484493 + - -0.1116821227 + - - 0.4014112844 + - 8.7893e-06 + - 0.3946977078 + - - 1.0842537545 + - -1.2620989177 + - -0.1116456629 + - - -1.3842730594 + - 4.25238e-05 + - 0.0172421929 + - - 0.5958761571 + - 2.1565089902 + - 0.2715261607 + - - 1.0527377339 + - 1.2994221191 + - -1.2030419471 + - - 2.1330555112 + - 1.2759108617 + - 0.1945698713 + - - 0.4146222042 + - 2.54441e-05 + - 1.4876123389 + - - 0.5956930136 + - -2.1565171626 + - 0.2715441308 + - - 1.0526763041 + - -1.2994731053 + - -1.2030073378 + - - 2.1329475329 + - -1.2760686152 + - 0.194638514 + - - -1.2493247708 + - -0.0002388383 + - -1.3179363509 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index f34e65e41a..f8bab84508 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.970395668194435 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1784425048 + - -0.7940166341 + - 0.1028340493 + - - 0.0016680241 + - 0.0405565916 + - -0.3656915963 + - - -0.0654932393 + - 1.365435173 + - 0.1634093834 + - - 1.3263496925 + - -0.5342842445 + - 0.0894895087 + - - -1.1818822139 + - -0.8575372053 + - 1.1924246152 + - - -2.1241918279 + - -0.3524750438 + - -0.2196470261 + - - -1.1252437792 + - -1.8041929718 + - -0.3066127174 + - - -0.0066049379 + - 0.0905252388 + - -1.4624847684 + - - -0.9070651659 + - 1.7557482753 + - -0.0913857694 + - - 1.4701533179 + - -1.5360667247 + - -0.3168611399 + - - 1.3522740064 + - -0.5914275951 + - 1.1791478662 + - - 2.1490552441 + - 0.0984103646 + - -0.2416478976 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index f49ff81aa0..aa2dd15c1f 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 86.29778995841916 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.253817191 + - -4.9532e-06 + - -3.73521e-05 + - - -0.1156175547 + - 2.95326e-05 + - -8.74248e-05 + - - -1.3324832515 + - 6.15559e-05 + - -0.0001342557 + - - 1.8028762972 + - 0.9298563913 + - -2.07304e-05 + - - 1.8028305968 + - -0.9298933411 + - -2.08201e-05 + - - -2.3952063751 + - 9.09833e-05 + - -0.0001810534 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynylidyne.yml b/input/reference_sets/main/2-Propynylidyne.yml index c5aaea3753..de9b5718ae 100644 --- a/input/reference_sets/main/2-Propynylidyne.yml +++ b/input/reference_sets/main/2-Propynylidyne.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p1 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 174.25548027642716 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1447465854 + - -0.0010524717 + - 0.0 + - - -0.09083695 + - 0.0001698443 + - 0.0 + - - -1.4221981351 + - 0.0002010303 + - 0.0 + - - 2.2097309984 + - 0.0040895832 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + symbols: + - C + - C + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index dc8afc3f9d..5fc514f2c2 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.634747433223676 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.8037669211 + - -1.5176975877 + - 0.2245786874 + - - -0.794839241 + - -0.0054230105 + - 0.0109333768 + - - -0.8687830345 + - 0.7100482417 + - 1.3584915527 + - - -2.0019100301 + - 0.3918992922 + - -0.8429760706 + - - 0.4602709301 + - 0.4246691491 + - -0.7622417099 + - - 2.0683448379 + - 0.0798647591 + - 0.0122764108 + - - -1.7380507955 + - -1.8282450825 + - 0.6964819934 + - - 0.0160924792 + - -1.8297390937 + - 0.8730870412 + - - -0.7151027091 + - -2.0502175687 + - -0.7262008338 + - - -0.8906296848 + - 1.7945095436 + - 1.2234567884 + - - -1.7756103915 + - 0.4196334478 + - 1.8929357896 + - - -0.0102744512 + - 0.4620970345 + - 1.9834171242 + - - -2.0162263872 + - 1.4690115064 + - -1.0257116595 + - - -2.9325964678 + - 0.1240426101 + - -0.3389665311 + - - -1.9844315761 + - -0.1162599299 + - -1.8099573856 + - - 0.4498487091 + - 1.5087286386 + - -0.8955593419 + - - 0.4559597231 + - -0.0181046221 + - -1.7591782915 + - - 2.1016739253 + - -1.2342691387 + - -0.2429422852 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index bbcc25c13b..6007a5cf24 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -72.66396641720122 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8877590555 + - -0.55594052 + - 0.0003534396 + - - 0.6916983235 + - 0.3459358288 + - -0.0002410681 + - - 0.7445629762 + - 1.5503361426 + - -0.0004085203 + - - -0.691716373 + - -0.3459845781 + - -0.0002404806 + - - -0.744632296 + - -1.5503804776 + - -0.0004083902 + - - -1.8877020725 + - 0.5559937555 + - 0.0003533599 + - - 1.8550089119 + - -1.2130968872 + - -0.869513464 + - - 2.7943282167 + - 0.0423757316 + - -0.0035359883 + - - 1.8586302572 + - -1.2061531495 + - 0.8756420016 + - - -2.7943701821 + - -0.0421688111 + - -0.0035540801 + - - -1.8584595529 + - 1.2062032633 + - 0.87564082 + - - -1.8548166931 + - 1.213167615 + - -0.8694955097 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 0970549e2b..200048c1d6 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.507164540483352 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0568205109 + - -1.2528095818 + - 0.2171993457 + - - -1.3718196544 + - -0.5784634133 + - -0.1803266935 + - - -1.1710485413 + - 0.8956831736 + - 0.0597570361 + - - 0.10011828 + - 1.2746939704 + - 0.0850023375 + - - 1.2643386671 + - -0.0330477608 + - -0.0920664683 + - - 0.1488108319 + - -2.1585562593 + - -0.3479729203 + - - -0.0517266369 + - -1.4891833523 + - 1.2817544923 + - - -2.205874755 + - -0.9906148669 + - 0.3889685126 + - - -1.5880643269 + - -0.7464735525 + - -1.2419085134 + - - -1.9970811672 + - 1.5902807382 + - 0.1280112584 + - - 0.4619399398 + - 2.2886865724 + - 0.1744185082 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index 29699baa5f..530db1b7f6 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.69320630058504 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9727823989 + - -1.1824995118 + - 0.8500237306 + - - -0.7000435535 + - -0.3216315034 + - -0.3819567139 + - - -1.8024936072 + - 0.7213527045 + - -0.5478562049 + - - 0.7000386451 + - 0.321630151 + - -0.3819522096 + - - 1.8024962439 + - -0.7213447037 + - -0.5478574565 + - - 0.9727769215 + - 1.1824906603 + - 0.8500327413 + - - -1.9294876521 + - -1.6979644867 + - 0.7484922497 + - - -0.2045931742 + - -1.9415279356 + - 1.0025886191 + - - -1.0270749784 + - -0.57026352 + - 1.7527901077 + - - -0.7342496397 + - -0.9776686456 + - -1.2598590591 + - - -1.8624353843 + - 1.3776402134 + - 0.3229814113 + - - -2.7763145899 + - 0.2412985629 + - -0.6607151702 + - - -1.6304272221 + - 1.3448701215 + - -1.4275889071 + - - 0.7342587296 + - 0.9776736797 + - -1.2598504601 + - - 1.8625582632 + - -1.3775531717 + - 0.3230313438 + - - 2.7762862778 + - -0.2412617748 + - -0.6608590108 + - - 1.6303696292 + - -1.3449457022 + - -1.4275191852 + - - 1.026571932 + - 0.5703128861 + - 1.7528686709 + - - 0.2048605549 + - 1.9418515707 + - 1.0023176866 + - - 1.9297237482 + - 1.6975514215 + - 0.7487183809 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index eff2ad071b..ebbdada577 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.061318789706885 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0047010314 + - -1.3418112046 + - 0.0001442265 + - - -1.2401763169 + - -1.32439e-05 + - -9.92132e-05 + - - -0.0047446278 + - 1.3418036641 + - 0.0001434279 + - - 1.3305490477 + - 0.6611614652 + - -8.48166e-05 + - - 1.3305737832 + - -0.6611299231 + - -8.73579e-05 + - - -0.1354855074 + - -1.9706510103 + - -0.881881141 + - - -0.1353250184 + - -1.9702467941 + - 0.8824883659 + - - -0.1353731305 + - 1.9702435515 + - 0.88248441 + - - -0.1355276443 + - 1.9706418077 + - -0.8818840662 + - - 2.2372070266 + - 1.2535766884 + - -0.0001546572 + - - 2.237262314 + - -1.2534963498 + - -0.0001583798 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 2bfd2bf764..30f2619128 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.777697767091123 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4277244663 + - 1.1681458595 + - 0.1745413703 + - - 0.9746703922 + - 0.9922182538 + - -0.236153102 + - - 0.6094568786 + - -0.7699455117 + - -0.3909789185 + - - 0.7293765471 + - -1.34999496 + - 0.9744003048 + - - -1.1753181018 + - -0.6175067996 + - -0.737075903 + - - -1.9346399612 + - 0.0003702246 + - 0.3879982126 + - - -2.6902136551 + - 1.0815673582 + - 0.2645919592 + - - 2.6575959055 + - 2.2252213229 + - 0.3071369507 + - - 3.1053165375 + - 0.7645283055 + - -0.5790942747 + - - 2.6175101452 + - 0.6542659879 + - 1.116231811 + - - 0.7629802422 + - 1.4460634038 + - -1.2076509787 + - - 0.2904344971 + - 1.4038144462 + - 0.5064937976 + - - -1.4894903272 + - -1.649872559 + - -0.9055901717 + - - -1.283201037 + - -0.0641373841 + - -1.6723222269 + - - -1.8275410777 + - -0.4896600363 + - 1.3494770229 + - - -2.8065911571 + - 1.587921578 + - -0.6873693228 + - - -3.2266750063 + - 1.4921734238 + - 1.1097324281 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index 8f3e358898..1d295bd1f5 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.81050607721756 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3920132479 + - -1.4192561459 + - -0.3145925176 + - - -1.1508506062 + - -0.0390088865 + - 0.2901354896 + - - -2.475965002 + - 0.6744270804 + - 0.5394257818 + - - -0.254590644 + - 0.8281746983 + - -0.5930087547 + - - 1.110325728 + - 0.2399324522 + - -0.9268166242 + - - 2.1955960765 + - -0.0477390764 + - 0.5040772864 + - - -2.0730888191 + - -2.0011338377 + - 0.3084520503 + - - -0.4702611924 + - -1.9948330089 + - -0.4175200539 + - - -1.8431224667 + - -1.3307218689 + - -1.3072025126 + - - -0.6495459983 + - -0.1653587638 + - 1.2553873587 + - - -3.1147827642 + - 0.0981936209 + - 1.2105590673 + - - -3.0192090529 + - 0.8147622191 + - -0.3991820731 + - - -2.3183986507 + - 1.6582646806 + - 0.9850168654 + - - -0.7778875339 + - 1.0197266279 + - -1.5382375883 + - - -0.1109715266 + - 1.7976570824 + - -0.1083150082 + - - 1.0237990526 + - -0.6851377835 + - -1.4947354804 + - - 1.6716596222 + - 0.9376916806 + - -1.5487702075 + - - 1.5308347382 + - -1.0909006171 + - 1.0184507495 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index bab2e63703..19b08f2e6d 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.243805349782242 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1670815726 + - 1.605319648 + - 0.4194248105 + - - 0.4406924887 + - 0.2783374522 + - 0.590888089 + - - 1.3241965535 + - -1.0672915705 + - -0.2754322726 + - - -1.057620424 + - 0.3605527568 + - 0.256439036 + - - -1.3345907145 + - 0.6442457483 + - -1.216194055 + - - -1.8036239898 + - -0.8886032944 + - 0.7108933721 + - - 1.2070139109 + - 1.9030479754 + - -0.6295224445 + - - 0.6522861227 + - 2.393721708 + - 0.9737971393 + - - 2.1910189618 + - 1.535301588 + - 0.7836003557 + - - 0.5225739622 + - -0.0256260749 + - 1.6385199432 + - - 1.4333713194 + - -0.4472413669 + - -1.4590611925 + - - -1.4336409572 + - 1.2098343637 + - 0.8406148315 + - - -1.014326939 + - -0.1955966208 + - -1.8362199805 + - - -2.4045746809 + - 0.783218616 + - -1.3781561264 + - - -0.8287501438 + - 1.5445680012 + - -1.5678521472 + - - -2.8765081451 + - -0.7788746975 + - 0.5443578189 + - - -1.6452291973 + - -1.0821125549 + - 1.7741565996 + - - -1.462012668 + - -1.7626896735 + - 0.153974049 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index 6cd485cac0..e8aa840ed9 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.55831492261914 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9413788724 + - -0.5153730706 + - 0.443306577 + - - 0.7441852979 + - 0.2598427145 + - -0.0508825674 + - - -0.6218713057 + - -0.2320774937 + - 0.4037134263 + - - -1.0671903005 + - -1.3493557243 + - -0.5485505045 + - - -1.6399009892 + - 0.8980670058 + - 0.4384608947 + - - 0.8650623765 + - 1.2156317057 + - -0.7797821074 + - - 2.8233686289 + - -0.255591429 + - -0.1362694812 + - - 1.761331437 + - -1.5905451892 + - 0.4041936842 + - - 2.1121306205 + - -0.2562368575 + - 1.4914856959 + - - -0.5029854823 + - -0.6614241321 + - 1.4041001811 + - - -0.3471402151 + - -2.1678493629 + - -0.5907920121 + - - -2.0235813301 + - -1.7606448126 + - -0.2243064328 + - - -1.191578757 + - -0.9514752077 + - -1.5571405382 + - - -1.7472346045 + - 1.3399214179 + - -0.5517492569 + - - -1.3324616117 + - 1.6900120492 + - 1.1217377187 + - - -2.6119571478 + - 0.5221592882 + - 0.7607103431 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index f7bf715b6e..bd8c23993e 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.469587474149346 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.572589757 + - -0.0278115847 + - 0.0002443998 + - - 1.2625202469 + - 0.7438873991 + - -0.0003706331 + - - -1.0149e-06 + - -0.0812326219 + - -5.85692e-05 + - - -1.2625193889 + - 0.7438901089 + - 0.000269006 + - - -2.5725883692 + - -0.0278105397 + - -6.07279e-05 + - - -2.4764e-06 + - -1.4089927916 + - -6.36812e-05 + - - 2.6591208267 + - -0.6643191305 + - -0.8815379026 + - - 3.4192086315 + - 0.6590181659 + - 5.1806e-05 + - - 2.6587592884 + - -0.6634249708 + - 0.882709491 + - - 1.2291196825 + - 1.4108083302 + - 0.8684433691 + - - 1.2293289793 + - 1.4097794525 + - -0.8699854997 + - - -1.229222946 + - 1.4106833711 + - -0.8686477161 + - - -1.2292200429 + - 1.4099083505 + - 0.8697821467 + - - -2.6589383827 + - -0.6634785772 + - -0.8824680445 + - - -2.658936065 + - -0.6642644105 + - 0.8817787394 + - - -3.4192094519 + - 0.6590164077 + - 0.0002614109 + - - 0.9199554064 + - -1.9776512477 + - -0.0002414542 + - - -0.9199584532 + - -1.9776555615 + - 9.48878e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 9945d7bced..1a824f89b3 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.332551075603686 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1225843544 + - 0.0257209877 + - 3.22163e-05 + - - 0.6318236957 + - 0.0252371512 + - -6.83459e-05 + - - -0.025793687 + - -1.0992797029 + - -5.2628e-05 + - - -1.3699015445 + - -0.7631426368 + - 3.54649e-05 + - - -1.4769771835 + - 0.5685109247 + - 3.35636e-05 + - - -0.2567671654 + - 1.1414225355 + - -2.61737e-05 + - - 2.5070682515 + - 0.5422971978 + - -0.8797030674 + - - 2.5069067462 + - 0.5382255936 + - 0.8822315601 + - - 2.4933119385 + - -0.9968238464 + - -0.0022403292 + - - -2.4795866959 + - 0.9622602712 + - 5.10874e-05 + - - -0.0119142821 + - 2.1887902045 + - -8.21369e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index 6e099d9ee9..f061562580 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.873560179323444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4642792909 + - -0.1941909343 + - -2.8924e-06 + - - 0.9743703277 + - -0.0273650237 + - 4.4199e-06 + - - 0.0762778018 + - -1.0510972077 + - 3.5063e-06 + - - -1.5434111741 + - -0.4960050803 + - -1.733e-06 + - - -1.0381082848 + - 1.1368424776 + - -1.0772e-06 + - - 0.3169602164 + - 1.2404036539 + - 1.9652e-06 + - - 2.742269533 + - -1.2473885989 + - 0.0001246731 + - - 2.9108844404 + - 0.2729329389 + - 0.8794691644 + - - 2.9108505372 + - 0.2727082289 + - -0.8796123722 + - - 0.2902753063 + - -2.1083888822 + - 6.5799e-06 + - - -1.7646338305 + - 1.9329101167 + - -6.992e-07 + - - 0.842256687 + - 2.1857496868 + - 4.8522e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index 292b139f61..48cecd6719 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.369263028930316 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.4821267307 + - -1.2284112614 + - 0.3002418216 + - - -0.8824227983 + - -1.0091642509 + - -0.3262932009 + - - -1.4343243668 + - 0.3416543397 + - 0.1236054601 + - - -0.3385546941 + - 1.3691165243 + - 0.0657564125 + - - 0.9387543321 + - 1.0332584183 + - -0.082310268 + - - 1.4206582604 + - -0.2383377093 + - -0.1200065628 + - - 0.4050028476 + - -1.1871985697 + - 1.3931753245 + - - 0.9164619334 + - -2.1847664199 + - 0.0157112022 + - - -0.7739513207 + - -1.0261252221 + - -1.4135529773 + - - -1.5486377905 + - -1.8273330052 + - -0.0479567433 + - - -2.2642513145 + - 0.6456510214 + - -0.51811385 + - - -1.8423806368 + - 0.2670181997 + - 1.1367119163 + - - -0.5842816926 + - 2.4218454489 + - 0.1025826554 + - - 1.7332966688 + - 1.7588876011 + - -0.1945063765 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index 3febaed679..c9d2437e1f 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {6,S} 10 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.55989972053452 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2122937382 + - -0.1862646856 + - 0.0 + - - 1.0463832848 + - -0.0056896068 + - 0.0 + - - 0.053619757 + - 1.1502014112 + - 0.0 + - - 0.0417392733 + - -0.9643401547 + - 0.0 + - - -0.9524754296 + - 0.0317174201 + - 0.0 + - - -2.2519301479 + - -0.1554716414 + - 0.0 + - - 0.0897159318 + - 1.7686373948 + - -0.894022622 + - - 0.0897159318 + - 1.7686373948 + - 0.894022622 + - - -2.9164437683 + - 0.6950545638 + - 0.0 + - - -2.6688376616 + - -1.152034722 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index fbc204afd1..8843e9939e 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.434139737253105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4307435062 + - -0.1665889805 + - -2.56236e-05 + - - 0.9427207919 + - -0.0375787237 + - 4.40876e-05 + - - 0.04576767 + - -1.0592281087 + - 3.43547e-05 + - - -1.5520865395 + - -0.4463548212 + - -1.86722e-05 + - - -0.9117529681 + - 1.1442646193 + - -4.8115e-06 + - - 0.3804143231 + - 1.2194599789 + - 2.26708e-05 + - - 2.7353163414 + - -1.2118953621 + - 0.00098856 + - - 2.8529605897 + - 0.3223970841 + - 0.8783540185 + - - 2.8527444222 + - 0.3205812427 + - -0.8795290339 + - - 0.2469934116 + - -2.11762323 + - 4.57306e-05 + - - -1.5624043943 + - 2.0067847127 + - -7.2588e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index d5750ebd9b..9df50a8f2a 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.68174612198969 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.2226913741 + - -0.1508237563 + - 0.0 + - - 2.0796656915 + - -0.0439055976 + - 0.0 + - - 0.647573186 + - 0.0456476067 + - 0.0 + - - -0.1780404517 + - -1.038072169 + - 0.0 + - - -1.7961346259 + - -0.5125940523 + - 0.0 + - - -1.250028904 + - 1.117304444 + - 0.0 + - - 0.0337600058 + - 1.273016426 + - 0.0 + - - 0.0987523163 + - -2.0787149326 + - 0.0 + - - -1.9507750913 + - 1.9390253764 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index 6da670bdc8..ad1dd50610 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.66791894727885 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1492567652 + - 0.0070917091 + - -0.0064258622 + - - 0.6675963108 + - 0.1089248985 + - -0.000426668 + - - -0.017885514 + - 1.1703896428 + - -0.0256108522 + - - -1.4266386911 + - 0.7657289157 + - 0.0293116135 + - - -1.3912276337 + - -0.7712127438 + - -0.0402575146 + - - 0.013067978 + - -1.0856730105 + - 0.0436247963 + - - 2.4799508135 + - -0.565602671 + - -0.8729348721 + - - 2.582270847 + - 1.0021679861 + - -0.0341631709 + - - 2.4881039941 + - -0.5191605708 + - 0.8861832005 + - - -1.8729815432 + - 1.1324262727 + - 0.9551945466 + - - -1.9777199567 + - 1.2087655281 + - -0.7997234372 + - - -1.7711541623 + - -1.1659419474 + - -0.9827886759 + - - -1.9017357259 + - -1.2631946903 + - 0.7853005915 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index 793b8e16ea..d5c4a6afa5 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.46187293340498 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0959912043 + - 0.0141399008 + - 6.07949e-05 + - - 0.615276598 + - 0.1109005785 + - -0.0001090644 + - - -0.2545012839 + - 1.1482347389 + - -5.39553e-05 + - - -1.524593283 + - 0.513582435 + - 6.94414e-05 + - - -1.424563217 + - -0.7822188704 + - 3.94399e-05 + - - -0.0638508041 + - -1.0456639621 + - -6.46748e-05 + - - 2.4445630991 + - -0.5275044566 + - -0.8794665851 + - - 2.4448611698 + - -0.5206885488 + - 0.8836618872 + - - 2.534726968 + - 1.0092088597 + - -0.0037994402 + - - -0.0275401105 + - 2.1992562179 + - -9.34454e-05 + - - -2.5069015875 + - 0.9594257982 + - 0.0001356036 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index fd91ee17da..acb982f268 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.22568691031637 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1633561962 + - -0.1480308398 + - -2.18723e-05 + - - -0.232650515 + - 0.3978822253 + - -2.85204e-05 + - - -1.2272836619 + - -0.2769435423 + - 5.9295e-06 + - - 1.6971694852 + - 0.2228500526 + - 0.8779056017 + - - 1.6981317855 + - 0.2247741532 + - -0.8765300683 + - - 1.1505321145 + - -1.2353705947 + - -0.0011415726 + - - -0.3117981776 + - 1.5041864142 + - 2.09591e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index d76f44e9ce..d1160618f6 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.4023034292882013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8314697857 + - -0.0931749342 + - 6.9858e-06 + - - 0.415722244 + - 0.37238931 + - -2.08967e-05 + - - -0.527353436 + - -0.469121319 + - -1.84543e-05 + - - -1.7719870033 + - 0.168816158 + - 1.08309e-05 + - - 2.3577552734 + - 0.2828184373 + - 0.8791388633 + - - 2.3580790471 + - 0.2836177905 + - -0.8785834037 + - - 1.8704017162 + - -1.1805530859 + - -0.0004648127 + - - 0.189847132 + - 1.4389502954 + - -4.0523e-06 + - - -2.3918652684 + - -0.5667997226 + - 3.94031e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index 109096be1f..b6d9e4f9e7 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -99.22342438664997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3895690603 + - -0.1221765449 + - -0.0001943063 + - - -0.0886160311 + - 0.1256460216 + - -0.000570993 + - - -0.6264273725 + - 1.1997582044 + - 8.17652e-05 + - - 1.9168331797 + - 0.8258487122 + - -0.0183334905 + - - 1.6637012846 + - -0.6885271163 + - 0.8894487011 + - - 1.6608782773 + - -0.7228323045 + - -0.8676619224 + - - -0.7887315822 + - -1.030992069 + - -0.00013228 + - - -1.725859279 + - -0.7854352349 + - 0.0015426256 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 436b1bd6bd..7d51eca1a5 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.3772708340958 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2833604571 + - -0.610814849 + - -0.0016921747 + - - -3.4987e-06 + - 0.1845486109 + - -6.81906e-05 + - - 2.24882e-05 + - 1.3918699601 + - 1.29587e-05 + - - -1.2833840526 + - -0.610779009 + - 0.0016655549 + - - 2.1353112248 + - 0.0566567975 + - -0.0983428219 + - - 1.3636080623 + - -1.1754973452 + - 0.9298362784 + - - 1.2802703464 + - -1.3375175933 + - -0.8160957821 + - - -1.3628633763 + - -1.1771755614 + - -0.928875847 + - - -2.1354093369 + - 0.0568506119 + - 0.0965396128 + - - -1.2809342607 + - -1.3360051075 + - 0.8174037524 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index fb599dfa41..9c4b700308 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.47847398130851 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3510696016 + - -0.3579670001 + - -2.9528e-05 + - - -0.0830763857 + - 0.1198024537 + - -0.0001157336 + - - -0.3601097225 + - 1.3158420001 + - -2.379e-06 + - - -1.1287692773 + - -0.8657293051 + - 4.611e-06 + - - 2.0192022658 + - 0.4987363182 + - -0.004417468 + - - 1.5453998047 + - -0.9780353579 + - -0.8769022754 + - - 1.5473041627 + - -0.970034517 + - 0.8820686264 + - - -2.1551829283 + - -0.5292029803 + - 0.0003489683 + - - -0.9111891568 + - -1.9248363554 + - -0.000234916 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index 10ac38603c..e2281cc68e 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.61933331533819 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3158069044 + - -0.9928961839 + - 7.45157e-05 + - - 0.4694065836 + - 0.2406599847 + - 0.0001738821 + - - 0.8273763156 + - 1.3649175973 + - -4.44606e-05 + - - -1.2854747323 + - -0.1479961468 + - -7.3867e-06 + - - 1.0824446778 + - -1.5881240173 + - -0.8818446864 + - - 2.3646420609 + - -0.7079140732 + - 0.0047286117 + - - 1.0756922572 + - -1.5939509957 + - 0.8761069464 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 4aff6712cb..a133d075e9 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.2804057014834163 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1647236343 + - -0.0982583775 + - 1.8977e-06 + - - -0.2472651951 + - 0.4321836987 + - 3.81e-06 + - - -1.2538437061 + - -0.174105128 + - -8.602e-07 + - - 1.6785343483 + - 0.2895026399 + - -0.8783372227 + - - 1.1688260985 + - -1.189918213 + - 0.0001213027 + - - 1.6786385671 + - 0.2897046704 + - 0.8781885552 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 72de50fba5..b5820247b3 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.66533660495956 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 3.3443e-06 + - 0.597758051 + - - -0.0 + - -3.3443e-06 + - -0.597758051 + - - -1.0e-10 + - -7.2204e-06 + - 1.6611893439 + - - 1.0e-10 + - 7.2204e-06 + - -1.6611893439 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index 9c047119be..ab6fdd94f6 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -27,6 +27,150 @@ adjacency_list: | 25 H u0 p0 c0 {10,S} 26 H u0 p0 c0 {10,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.73971868478438 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9238364201 + - 0.6247407366 + - 1.3717405972 + - - 0.4023352875 + - 1.2020758465 + - 0.8653163642 + - - 1.4888792703 + - 0.1244140634 + - 0.9456426131 + - - 1.089911566 + - -1.0774100034 + - 0.0826558573 + - - -0.2378783635 + - -1.649234067 + - 0.5910851003 + - - -1.3285000619 + - -0.5756832378 + - 0.509608987 + - - -1.4890024984 + - -0.1241100439 + - -0.9456358856 + - - -0.1638741242 + - 0.4509370371 + - -1.4577059334 + - - 0.2379656444 + - 1.6492387707 + - -0.5910647534 + - - 0.9239380459 + - -0.6251156669 + - -1.3716965794 + - - -1.7039927857 + - 1.3916772295 + - 1.3340003938 + - - -0.8229032605 + - 0.3170906343 + - 2.4173905 + - - 0.6891369173 + - 2.0583734516 + - 1.4819399916 + - - 1.6267145444 + - -0.191241488 + - 1.9846383079 + - - 2.4451532162 + - 0.5308543106 + - 0.6012113437 + - - 1.8664024684 + - -1.845109178 + - 0.1416448964 + - - -0.5243124398 + - -2.519037047 + - -0.0086168467 + - - -0.1261239052 + - -1.99112226 + - 1.6249201605 + - - -2.2749192923 + - -0.9856599185 + - 0.8730354748 + - - -1.7955272247 + - -0.9703981053 + - -1.568457116 + - - -2.2767572077 + - 0.6325714135 + - -1.0170004169 + - - -0.2806447505 + - 0.7723911304 + - -2.4963408799 + - - -0.524540027 + - 2.4316831607 + - -0.6583316494 + - - 1.1758936214 + - 2.0779071288 + - -0.9581368101 + - - 0.6550040828 + - -1.4794507929 + - -2.0009654113 + - - 1.8717859653 + - -0.2296502818 + - -1.7506101427 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 1b9629738f..46b44cb132 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.90370721362877 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.624e-07 + - -1.829e-07 + - 1.3001794078 + - - 3.1791e-06 + - 2.5926e-06 + - 6.7e-09 + - - -2.966e-07 + - -6.324e-07 + - -1.3001793955 + - - 0.9285438195 + - -0.0 + - 1.8566360397 + - - -0.9285518216 + - -4.1375e-06 + - 1.8566255608 + - - -2.205e-07 + - -0.9285510353 + - -1.8566265804 + - - -4.4979e-06 + - 0.9285445086 + - -1.8566351338 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index dac94755ed..c1ed5ab8e4 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.94710299609369 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2184530511 + - 0.0 + - 0.1968885009 + - - 0.0 + - 0.0 + - -0.4463600507 + - - -1.2184530511 + - -1.89e-08 + - 0.1968885009 + - - 1.2733676725 + - 0.0 + - 1.2780953597 + - - 2.1473381663 + - 0.0 + - -0.3542461414 + - - 0.0 + - 0.0 + - -1.5321994746 + - - -2.1473381663 + - 2.619e-07 + - -0.3542461414 + - - -1.2733676725 + - -2.094e-07 + - 1.2780953597 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index d15377cc36..be914ca2d3 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.10272329996748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1412772202 + - - -0.8041943049 + - -0.0 + - -0.4944702708 + - - 0.8041943049 + - 0.0 + - -0.4944702708 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index 6f055123af..e40c094385 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.80584990050596 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7252541279 + - 0.0695045682 + - 0.0 + - - 0.6532017699 + - -0.090956344 + - 0.0 + - - -1.2421913338 + - -0.0989357727 + - 0.9315507448 + - - -1.2421913338 + - -0.0989357727 + - -0.9315507448 + - - 1.1317473038 + - 0.2087684883 + - -0.8343420245 + - - 1.1317473038 + - 0.2087684883 + - 0.8343420245 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index ee66aa49ee..b527a175d4 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 179.88487927096213 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6721138574 + - - 0.0 + - 0.0 + - -0.5977604391 + - - 0.9421579054 + - 0.0 + - 1.2078466247 + - - -0.9421579054 + - -4.59e-08 + - 1.2078466247 + - - -0.8654154089 + - 0.0 + - -1.1320265498 + - - 0.8654154089 + - -6.05e-08 + - -1.1320265498 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index d58fac93a2..44822b2299 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.335416856168035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.49741e-05 + - 3.0676e-05 + - -0.1128768872 + - - 0.1717456763 + - -0.9245787457 + - 0.2633179809 + - - 0.7150671173 + - 0.6108431531 + - 0.2633953695 + - - -0.8867079749 + - 0.3135208607 + - 0.2634248597 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 07f594cb84..f8702baf6a 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 150.87650797168172 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 9.1337e-06 + - -4.07975e-05 + - 3.42847e-05 + - - 0.7696641706 + - -0.6748829163 + - -0.0120518323 + - - 0.3256316032 + - 0.8811242048 + - 0.4064760534 + - - -0.3242986519 + - 0.1649800647 + - -0.956651205 + - - -0.7710610579 + - -0.3709357707 + - 0.5619869908 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index c6b61196fc..f682f2a88c 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.772301959396234 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.325210123 + - 2.48282e-05 + - 0.0744606366 + - - -0.9300634138 + - 6.4431e-06 + - 0.010298761 + - - -0.2199976225 + - -1.2003380108 + - 0.0065834819 + - - 1.1649945108 + - -1.1952748123 + - -0.0038491878 + - - 1.8702735899 + - -7.7246e-06 + - -0.0093539474 + - - 1.1650048175 + - 1.1952673482 + - -0.003843332 + - - -0.219985687 + - 1.2003455381 + - 0.0065967961 + - - -2.7651358413 + - 0.8338916945 + - -0.2803669448 + - - -2.765129928 + - -0.8340428729 + - -0.2799015799 + - - -0.7611967391 + - -2.1395654582 + - 0.0167252217 + - - 1.6979223806 + - -2.137851114 + - -0.0077725493 + - - 2.9518896234 + - -1.25757e-05 + - -0.0175469951 + - - 1.6979424614 + - 2.1378382954 + - -0.0077452158 + - - -0.761178266 + - 2.1395755433 + - 0.0167881768 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index dd3b5e0920..88a409e69b 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.561917935012872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.745085574 + - -0.3279475169 + - 0.0003857131 + - - 1.7513132051 + - 0.6774248241 + - -0.0003604182 + - - 0.4505041413 + - 0.2761522751 + - -0.0002138113 + - - 0.0414341758 + - -1.0516073324 + - -0.000229136 + - - -1.3193416135 + - -1.3450552264 + - -5.62966e-05 + - - -2.265960291 + - -0.3371699061 + - 0.0001530983 + - - -1.8441899267 + - 0.9891786987 + - 0.0001553142 + - - -0.4981621755 + - 1.2976283013 + - -3.85994e-05 + - - 3.699657414 + - 0.1909552967 + - 0.0004770431 + - - 2.6757992119 + - -0.9565666442 + - 0.8922382841 + - - 2.6764376067 + - -0.957375659 + - -0.8909427748 + - - 0.7602800967 + - -1.8577649664 + - -0.0003872943 + - - -1.6328349551 + - -2.3814865533 + - -7.89965e-05 + - - -3.320790151 + - -0.5768744027 + - 0.0003214469 + - - -2.5729362295 + - 1.7896792862 + - 0.0003348748 + - - -0.1523379413 + - 2.3229592901 + - -1.69304e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index d3696e7e29..5d126b632b 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.688674012499447 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1435451957 + - - -0.7974709983 + - -0.0 + - -0.5024081849 + - - 0.7974709983 + - 0.0 + - -0.5024081849 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index 86d22663e7..7d725a00c3 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.8041032044695896 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2043967139 + - 0.2432026821 + - 0.0 + - - 1.3237828975 + - 1.320728374 + - 0.0 + - - -0.0410373964 + - 1.0977547723 + - 0.0 + - - -0.5268398654 + - -0.2073409718 + - 0.0 + - - 0.3542268568 + - -1.2814747954 + - 0.0 + - - 1.7232168717 + - -1.0575988431 + - 0.0 + - - -1.9860041061 + - -0.4648366271 + - 0.0 + - - -2.8311541888 + - 0.3935029343 + - 0.0 + - - 3.2721838253 + - 0.422083728 + - 0.0 + - - 1.7088450719 + - 2.3320769045 + - 0.0 + - - -0.7484063599 + - 1.9167368255 + - 0.0 + - - -0.0370479938 + - -2.2927677022 + - 0.0 + - - 2.4119187454 + - -1.8919670666 + - 0.0 + - - -2.2687116103 + - -1.5367937094 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index 5b0eef96eb..8887398e65 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.451756528723216 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1064983175 + - -1.3840764259 + - -0.0002512383 + - - -1.1451514841 + - -0.7842096748 + - -0.0001692298 + - - -1.2516380517 + - 0.5995946759 + - -0.0001016588 + - - -0.106075863 + - 1.3834257734 + - -0.0001163736 + - - 1.1455739639 + - 0.7835589097 + - -0.0001984241 + - - 1.2520605777 + - -0.6002452013 + - -0.0002659351 + - - 0.189398676 + - -2.46360599 + - -0.0003035641 + - - -2.0381395669 + - -1.3960832211 + - -0.0001579315 + - - -2.2276772117 + - 1.067876463 + - -3.79547e-05 + - - -0.188977309 + - 2.462955344 + - -6.40404e-05 + - - 2.0385622319 + - 1.395432237 + - -0.0002098268 + - - 2.2280990853 + - -1.0685281768 + - -0.0003295402 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index db943190e3..bd22b05666 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.2884008204214 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2727269911 + - -0.0830858969 + - -7.23133e-05 + - - 0.50562284 + - -0.0001116833 + - 1.45376e-05 + - - -0.1915962198 + - 1.2030984746 + - -2.77485e-05 + - - -1.5780294136 + - 1.2007131565 + - -1.60466e-05 + - - -2.2804775725 + - 0.0046572811 + - -6.3522e-06 + - - -1.5829233938 + - -1.1947159712 + - 1.46363e-05 + - - -0.1972332827 + - -1.2012704902 + - 4.55798e-05 + - - 2.4891305189 + - 1.2376563281 + - 0.0009897552 + - - 0.3461606456 + - 2.142830126 + - -8.47642e-05 + - - -2.1107108994 + - 2.1430693308 + - -3.34832e-05 + - - -3.3623949075 + - 0.0071698401 + - -1.08207e-05 + - - -2.1194529319 + - -2.1347894892 + - 3.43144e-05 + - - 0.3414579719 + - -2.1407863902 + - 0.0001143729 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index c49ea73088..f9b0e9af42 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -16,6 +16,90 @@ adjacency_list: | 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.85444376535479 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8267925952 + - -0.0005433905 + - 0.0010043358 + - - 1.126500002 + - 1.204596866 + - 0.0008124843 + - - -0.2511967141 + - 1.2108128034 + - 0.0006842787 + - - -0.9869657491 + - -0.0003294527 + - 0.0007444536 + - - -0.2513732874 + - -1.2115808947 + - 0.0009400581 + - - 1.1263218294 + - -1.2055801801 + - 0.0010672313 + - - -2.3877413727 + - -0.0002624826 + - 0.0006143087 + - - 2.9088391262 + - -0.0006243028 + - 0.001104017 + - - 1.6685115931 + - 2.1417560871 + - 0.0007624156 + - - -0.7924749255 + - 2.1492139398 + - 0.000533887 + - - -0.7927996986 + - -2.1498965469 + - 0.0009901314 + - - 1.6681857974 + - -2.1428247638 + - 0.0012167172 + - - -2.9431764325 + - -0.9272206071 + - 0.0006570269 + - - -2.9431451734 + - 0.9267134763 + - 0.0004695179 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index c8311b8876..583a6128e7 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.48422348617063 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.869538852 + - -1.64311e-05 + - 2.5363e-06 + - - 1.1328657269 + - 1.1917855197 + - 2.053e-07 + - - -0.2423827743 + - 1.2063951492 + - -2.6868e-06 + - - -1.0349240267 + - 2.3309e-05 + - -1.4172e-06 + - - -0.2424011499 + - -1.2063610685 + - -2.6865e-06 + - - 1.1328426844 + - -1.1918077941 + - 2.037e-07 + - - -2.4150684769 + - -5.1539e-06 + - 1.0869e-06 + - - 2.9525606116 + - -2.70786e-05 + - 5.1223e-06 + - - 1.6614119748 + - 2.1429057346 + - 6.644e-07 + - - -0.764909059 + - 2.1592243619 + - -4.2896e-06 + - - -0.7649616793 + - -2.1591706644 + - -4.4676e-06 + - - 1.6613548745 + - -2.1429475202 + - 6.539e-07 + - - -2.9741862561 + - 0.9287730278 + - 9.21e-06 + - - -2.9740954798 + - -0.9288390433 + - 9.6555e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index 831f148224..f4643fd6ac 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.279955549255085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.321775784 + - -0.7404700639 + - 0.0 + - - 0.3155869124 + - -1.0372e-06 + - -1.1300790012 + - - -0.3217706212 + - 0.7404729343 + - 0.0 + - - 0.3155869124 + - -1.0372e-06 + - 1.1300790012 + - - -1.1515043965 + - -1.4246035724 + - 0.0 + - - 1.4010307468 + - -6.3239e-06 + - -1.2138525401 + - - -0.2124125732 + - 1.1884e-06 + - -2.0768513308 + - - -1.151496422 + - 1.4246094067 + - 0.0 + - - 1.4010307468 + - -6.3239e-06 + - 1.2138525401 + - - -0.2124125732 + - 1.1884e-06 + - 2.0768513308 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index a8bfdc35d5..bf8b17a71d 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.086894067293194 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9866897153 + - 0.2166459128 + - 0.8438442579 + - - -1.5144001505 + - -0.1474951114 + - -0.5580213976 + - - -0.151646205 + - -0.8292433863 + - -0.5512953806 + - - 0.9564934638 + - 0.1166801551 + - -0.1216646788 + - - 1.9916469241 + - -0.4609815698 + - 0.5474613142 + - - 0.9384865519 + - 1.304661557 + - -0.3741412243 + - - -1.2898228023 + - 0.9083472264 + - 1.3194855992 + - - -2.9644792433 + - 0.698189138 + - 0.8181476762 + - - -2.0694447062 + - -0.6716839066 + - 1.4750916827 + - - -1.4462716667 + - 0.7511448134 + - -1.1708166133 + - - -2.2378527394 + - -0.812938486 + - -1.0353973362 + - - -0.1644762549 + - -1.7131930185 + - 0.0929729428 + - - 0.1076422719 + - -1.1715576692 + - -1.5573208135 + - - 2.013105059 + - -1.4435915736 + - 0.7449345037 + - - 2.7796348402 + - 0.1113365873 + - 0.7966261479 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index 23e5f779e3..379353365f 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.22654775415059 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.19e-08 + - 1.8e-09 + - 1.6e-09 + - - -8.2e-09 + - -7.0e-10 + - 1.1583612371 + - - -8.2e-09 + - -7.0e-10 + - -1.1583612383 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index da283def74..9c7de8459b 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.81423900754322 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.9456e-06 + - 0.0 + - 1.5477499352 + - - -3.17097e-05 + - 0.0 + - 1.41e-08 + - - 5.9456e-06 + - 0.0 + - -1.5477499405 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index e94923c80c..52d1c476cb 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 C u0 p1 c-1 {2,T} 2 O u0 p1 c+1 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.78648643220781 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.642439562 + - - 0.0 + - 0.0 + - -0.4818296715 + isotopes: + - 12 + - 16 + symbols: + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index ac5f0ddb67..07f7a69f5e 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -142.61736628909367 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086126738 + - -0.0 + - 0.6771937554 + - - 0.0 + - 0.0 + - -0.0991542633 + - - 0.0 + - 0.0 + - -1.3004492162 + - - -1.086126738 + - 0.0 + - 0.6771937554 + - - 1.8470236196 + - -0.0 + - 0.0817136218 + - - -1.8470236196 + - 0.0 + - 0.0817136218 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index 94e0ad93a6..026067557d 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.801432148792625 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.4e-09 + - -1.6769167162 + - - 0.0 + - -1.49e-08 + - -0.5257349885 + - - 0.0 + - 2.4e-09 + - 1.0356089788 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index a40e4d93db..c6016062c7 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.251081198513708 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5622927484 + - - 0.0 + - 0.0 + - -1.0621085248 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 1c818d3245..7715f3741b 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.505642851837745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5002397687 + - - 0.0 + - 0.0 + - -1.0630095085 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index b1b4b11adc..6eb0c7fe5f 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.2363867350987 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3949116087 + - -0.0 + - 0.1799906798 + - - 0.0 + - 0.0 + - -0.764959103 + - - -1.3949116087 + - 0.0 + - 0.1799906798 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index b680692cc0..95e70e6728 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.596529846794745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 6.84e-08 + - -2.15332e-05 + - 1.8107265552 + - - -3.51e-08 + - 8.99441e-05 + - 0.6149468496 + - - 6.0e-10 + - -1.63184e-05 + - -1.0251420719 + - - -2.101e-07 + - -0.0001330519 + - 2.8733747944 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index 1779dfd7b4..d843e9ffbe 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.56067708501063 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2668120981 + - -0.0038379933 + - 7.42466e-05 + - - 1.5735160414 + - 1.19796298 + - 3.51527e-05 + - - 0.1865081457 + - 1.2082302858 + - -4.17133e-05 + - - -0.4942528507 + - 0.0021701918 + - -7.76064e-05 + - - 0.1812711562 + - -1.2068285873 + - -4.23828e-05 + - - 1.568300193 + - -1.2026192372 + - 3.42245e-05 + - - -2.2337820036 + - 0.0058557515 + - -0.0001622425 + - - 3.3488189883 + - -0.0061956132 + - 0.0001367427 + - - 2.1125029686 + - 2.1363555048 + - 6.59694e-05 + - - -0.3653477336 + - 2.137498558 + - -7.09971e-05 + - - -0.3745955276 + - -2.1337011167 + - -7.21465e-05 + - - 2.1031852515 + - -2.1433582048 + - 6.40521e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index 3494e985e2..80036ae4ef 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.770836779979245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3230764104 + - -0.0601127549 + - 0.0 + - - -1.0238363263 + - 0.5202092348 + - -0.0 + - - -1.7877010458 + - -0.3924696305 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index a56b3cfe97..dd4bda2030 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.883389689174496 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.59955331 + - -0.3555850321 + - 3.1365e-06 + - - 0.477633466 + - 0.6572447006 + - 3.5395e-06 + - - -1.1248875305 + - -0.1511768975 + - 4.36e-08 + - - 2.5602066307 + - 0.1632436729 + - -0.0005045688 + - - 1.549713741 + - -0.9904246328 + - 0.8836975314 + - - 1.5491218371 + - -0.9910277271 + - -0.8832239414 + - - 0.5004629098 + - 1.2891426876 + - 0.8839741768 + - - 0.5004622444 + - 1.2891152461 + - -0.8839839945 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index abfb5dd900..c59c969c1a 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.225572708516097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001031249 + - -0.0007485688 + - 0.4590745316 + - - 1.6584356545 + - -0.2547437245 + - -0.0843574687 + - - -1.0503071738 + - -1.3076461783 + - -0.0841943646 + - - -0.6085560383 + - 1.5626397071 + - -0.0841440781 + - - 0.0010809841 + - 0.0002447397 + - 1.5413833034 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index e99cccf665..1d20a7842b 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.7628386038374777 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0224038825 + - -0.0557697815 + - -0.0 + - - -0.7025344419 + - 0.4470017332 + - 0.0 + - - -1.6457074189 + - -0.2167405142 + - -0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index 26115b1c13..004c9e4a24 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.588209610197516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1247767926 + - 9.0653e-06 + - 7.187e-06 + - - 0.6563712109 + - 1.1218e-05 + - -5.1386e-06 + - - -1.4698413586 + - -0.5156188403 + - -0.8901017492 + - - -1.4696501443 + - -0.5133817104 + - 0.8914224997 + - - -1.4701583268 + - 1.0287554538 + - -0.0012765167 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index 13514edaa8..3afcab167d 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.242970838388366 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1097509256 + - -0.0003277862 + - 0.0 + - - 0.5814008327 + - 2.65173e-05 + - 0.0 + - - -1.6126530631 + - 0.0007579607 + - 0.9509743351 + - - -1.6126530631 + - 0.0007579607 + - -0.9509743351 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 3439814a34..5ad9eb5083 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.23739047783981 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1709385492 + - 0.1763143411 + - -0.0 + - - -0.5031634975 + - -0.0109430036 + - 0.0 + - - 1.528148162 + - -0.8718549847 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index 37134098b4..ca00ed720d 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.96513410543574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6565274857 + - -0.3810700097 + - -0.0662056951 + - - 0.5475642659 + - 0.809779638 + - 0.4256186799 + - - -0.5475685844 + - 0.8097667466 + - -0.4256233518 + - - -1.6565254535 + - -0.3810694654 + - 0.0662078936 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index 1542e5037d..f399108773 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -169.93650113793007 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.347395845 + - 1.15715e-05 + - 6.60933e-05 + - - 0.8087942708 + - 1.1690164487 + - 0.4273626978 + - - 0.8080996402 + - -0.2143234785 + - -1.2262799169 + - - 0.8087422732 + - -0.9547886815 + - 0.7985166065 + - - -1.406770631 + - 4.65866e-05 + - 0.0001887619 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index 7330bd49f5..1514c16b24 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.05949087474967 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -9.503e-07 + - -1.2609440864 + - - 0.0 + - 2.2661e-06 + - -0.0385877697 + - - 0.0 + - -8.681e-07 + - 1.1322669029 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 6a83827c5e..2490a587fd 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.144746352246729 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1124777254 + - 0.1094862136 + - -0.0 + - - -0.1821628158 + - 0.0072068279 + - 0.0 + - - -1.332131963 + - -0.021491239 + - 0.0 + - - 1.5180788334 + - -0.7686920032 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index 736f5bfd9f..ea5062cdc3 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.378320774414339 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -5.36797e-05 + - 1.1131323106 + - - 0.0 + - 0.0001692986 + - -0.1525259784 + - - -0.0 + - -7.60963e-05 + - -1.3004335606 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index 13f3d306ac..9aed48bdf1 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u0 p1 c-1 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.70720063631259 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6290567936 + - - 0.0 + - 0.0 + - -0.5391915374 + isotopes: + - 12 + - 14 + symbols: + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 767bbbc4ac..95d77bbc14 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.48793753481346 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -7.83649e-05 + - 0.9759566357 + - - 0.0 + - 0.0005376626 + - -0.6575117499 + - - -0.0 + - -0.0002705391 + - -1.8065989011 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index bee6334d62..5df5421c12 100644 --- a/input/reference_sets/main/Cyanogen.yml +++ b/input/reference_sets/main/Cyanogen.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,T} {4,S} 4 C u0 p0 c0 {2,T} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.97768914852628 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.7576e-06 + - 3.2685e-06 + - 1.8417372894 + - - -6.9985e-06 + - -3.4812e-05 + - 0.6942834234 + - - -2.3504e-06 + - 6.46982e-05 + - -0.6942834314 + - - 3.2557e-06 + - -2.88852e-05 + - -1.8417372825 + isotopes: + - 14 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 128abf5553..0fea4767b9 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.42866657808976 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0761767707 + - 0.0 + - -0.1334618025 + - - 0.0 + - -1.0761767707 + - 0.1334618025 + - - -1.0761767707 + - -0.0 + - -0.1334618025 + - - -0.0 + - 1.0761767707 + - 0.1334618025 + - - 1.3840137051 + - -5.29574e-05 + - -1.1799675428 + - - 1.9666520023 + - 0.0001592317 + - 0.493570737 + - - 0.0001592317 + - -1.9666520023 + - -0.493570737 + - - -5.29574e-05 + - -1.3840137051 + - 1.1799675428 + - - -1.9666520023 + - -0.0001592317 + - 0.493570737 + - - -1.3840137051 + - 5.29574e-05 + - -1.1799675428 + - - 5.29574e-05 + - 1.3840137051 + - 1.1799675428 + - - -0.0001592317 + - 1.9666520023 + - -0.493570737 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 4e01654896..2aca419c83 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.85505458907345 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6981813664 + - -0.7814783156 + - -3.3649e-06 + - - -0.698287178 + - 0.7814066309 + - 3.3928e-06 + - - 0.8115286641 + - 0.6660271438 + - -4.8296e-06 + - - 0.8115581604 + - -0.6659552255 + - 3.6966e-06 + - - -1.1388180128 + - -1.2383574703 + - -0.8872135606 + - - -1.1388361028 + - -1.2383738204 + - 0.8871892372 + - - -1.138988344 + - 1.238278617 + - -0.8871813028 + - - -1.138965818 + - 1.2382604377 + - 0.8872088759 + - - 1.5978822796 + - 1.4090713072 + - -9.397e-06 + - - 1.5980163165 + - -1.4088804726 + - 1.27783e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index e9a444e7e5..994e96a494 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.942046723827472 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.879362786 + - 0.1057832682 + - 0.0988535657 + - - -0.5253435033 + - 0.0014318452 + - -0.3961462935 + - - 0.4685792315 + - -1.0793164881 + - 0.1040490265 + - - 1.5797342965 + - -0.0097409648 + - 0.0263301608 + - - 0.4763539334 + - 1.0705570025 + - 0.0733667081 + - - -2.4680806811 + - -0.6320206584 + - -0.2671860844 + - - -1.8971627556 + - 0.0376619735 + - 1.1101133338 + - - -0.5624495452 + - -0.0134682774 + - -1.488084835 + - - 0.580237167 + - -1.9934243221 + - -0.4789671571 + - - 0.2471627159 + - -1.3410652582 + - 1.1417058253 + - - 2.3319435163 + - -0.0010832275 + - 0.8124667075 + - - 2.0822024741 + - -0.0249495522 + - -0.9410634471 + - - 0.256250228 + - 1.3606158385 + - 1.1036839698 + - - 0.5894926344 + - 1.9696622374 + - -0.5302408842 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 8f088d2343..6e3b4bec63 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.930010078587866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1391609193 + - -1.4475566302 + - 0.2323100406 + - - -1.3240022295 + - -0.6032122479 + - -0.2323626353 + - - -1.1844430557 + - 0.8442912708 + - 0.2324673754 + - - 0.1391658168 + - 1.4475565756 + - -0.2323088512 + - - 1.3240007201 + - 0.6032084098 + - 0.2323728234 + - - 1.1844416399 + - -0.844287815 + - -0.2324789559 + - - -0.1438875702 + - -1.4987868773 + - 1.3273115591 + - - -0.2369625666 + - -2.4733941244 + - -0.1304206757 + - - -1.3722520469 + - -0.6253459273 + - -1.3272911989 + - - -2.260951627 + - -1.0309611566 + - 0.1316068241 + - - -2.0231436437 + - 1.4426015119 + - -0.1310760684 + - - -1.2270309329 + - 0.8742939006 + - 1.3274057636 + - - 0.2369642214 + - 2.473393229 + - 0.1304251653 + - - 0.1439060216 + - 1.4987892182 + - -1.3273101635 + - - 2.2609566082 + - 1.0309623871 + - -0.1315736417 + - - 1.372230687 + - 0.6253246184 + - 1.3273026957 + - - 2.0231484831 + - -1.4426041556 + - 0.1310396988 + - - 1.2270105317 + - -0.8742700021 + - -1.3274187405 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index a05dc9f2c7..4c13977aec 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.68122182721692 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2719149433 + - -8.6211e-06 + - 0.3651858679 + - - -1.1461820962 + - -9.1438e-06 + - -0.0737254463 + - - -0.3881351934 + - 1.2775098826 + - -0.3621341646 + - - 1.0003086079 + - 1.2564469904 + - 0.2880112674 + - - 1.7739410991 + - 2.81789e-05 + - -0.099067696 + - - 1.0003625677 + - -1.2564339548 + - 0.2879745459 + - - -0.3881129061 + - -1.2775298753 + - -0.3620957354 + - - -0.2716640488 + - 1.3508614584 + - -1.4497957124 + - - -0.9895187131 + - 2.1215406602 + - -0.0280437532 + - - 0.8865490241 + - 1.2886356707 + - 1.3762837991 + - - 1.5528725559 + - 2.153450203 + - 0.0035305691 + - - 1.951209728 + - 5.24189e-05 + - -1.1805069615 + - - 2.7543723552 + - 3.28721e-05 + - 0.3812984415 + - - 0.8866616369 + - -1.2886938616 + - 1.3762504841 + - - 1.5529361194 + - -2.1534048032 + - 0.0034106541 + - - -0.2717130324 + - -1.3509347092 + - -1.4497616026 + - - -0.9894785517 + - -2.1215434079 + - -0.0279294884 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index c10475696d..9db634f636 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.690744674014304 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0060379196 + - -1.2119604518 + - -1.0584e-06 + - - -1.1718328072 + - -0.2854427956 + - 1.7667e-06 + - - -0.7388055864 + - 0.9817820124 + - -4.279e-07 + - - 0.7290505117 + - 0.9891226986 + - -4.694e-07 + - - 1.174712455 + - -0.2737241745 + - 1.9953e-06 + - - 0.0093683896 + - -1.8690422617 + - -0.8763867882 + - - 0.0093679662 + - -1.8690587182 + - 0.8763718236 + - - -2.2003111635 + - -0.6148177953 + - 3.5325e-06 + - - -1.3593256359 + - 1.866672966 + - -1.1227e-06 + - - 1.339766844 + - 1.8806379615 + - -1.758e-06 + - - 2.2061586439 + - -0.593055887 + - 3.4752e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 1714ebb0e1..2c50d68429 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {1,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.704182167842488 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.609183135 + - -1.503e-05 + - 0.7532339507 + - - -0.8748406108 + - 0.0004782277 + - -0.5147200125 + - - 0.0839844344 + - 1.1890192734 + - -0.5369072157 + - - 1.2390506906 + - 0.7732292198 + - 0.3905205134 + - - 1.2376974003 + - -0.7743407786 + - 0.390998126 + - - 0.0834946771 + - -1.1884191275 + - -0.538093366 + - - -2.2062984652 + - 0.8153209484 + - 0.8216960229 + - - -2.2064452289 + - -0.8153088332 + - 0.8209751548 + - - -1.5363172054 + - 0.0010672391 + - -1.3900750859 + - - 0.4427059137 + - 1.3336819568 + - -1.5590236891 + - - -0.3987004882 + - 2.1178326128 + - -0.2261417229 + - - 1.0680631533 + - 1.1495098827 + - 1.3979996489 + - - 2.1895772233 + - 1.1843104031 + - 0.0497683315 + - - 2.1881111585 + - -1.1874776733 + - 0.0524345274 + - - 1.0638629829 + - -1.149582802 + - 1.3983781933 + - - 0.4431141455 + - -1.3314242494 + - -1.5601401045 + - - -0.3997107931 + - -2.117625165 + - -0.2292972028 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 229f83453d..9cc3f9ab50 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.33169288888026 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8870679272 + - -0.9438520308 + - 0.0579840349 + - - -0.6534860252 + - -1.1138252431 + - 0.0852551229 + - - -1.2299646729 + - 0.278027623 + - -0.2184475902 + - - -0.1457458405 + - 1.236767193 + - 0.2710829919 + - - 1.1395053614 + - 0.5538951675 + - -0.1964816425 + - - 1.3551618741 + - -1.5655826365 + - -0.7051524849 + - - 1.3181113269 + - -1.2436271492 + - 1.0143064034 + - - -0.9780353793 + - -1.4430476147 + - 1.0739111576 + - - -1.0002882324 + - -1.8639681711 + - -0.6253576685 + - - -2.2006345092 + - 0.4448589549 + - 0.2492924122 + - - -1.3611306157 + - 0.4047206928 + - -1.2969246963 + - - -0.2587713566 + - 2.2512911307 + - -0.1128270786 + - - -0.1641478913 + - 1.2907627979 + - 1.3642354487 + - - 2.0327945062 + - 0.9224837484 + - 0.308463724 + - - 1.2726797775 + - 0.7360319889 + - -1.2663047194 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index ea38dc17ed..9decc425ce 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.106954098820895 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1255901038 + - 0.0001479324 + - -0.0332423289 + - - -0.3493933434 + - 0.0008137765 + - -0.3848493847 + - - 0.4334843443 + - 1.1933198947 + - 0.1584022939 + - - 1.9012893551 + - 0.7766104419 + - -0.0198607922 + - - 1.9021378523 + - -0.7761819675 + - -0.0148552359 + - - 0.4330303267 + - -1.1942225234 + - 0.1539136245 + - - -2.0071489961 + - -0.0028202914 + - 1.3034329094 + - - -0.299142481 + - 0.003203658 + - -1.4783583551 + - - 0.1794731691 + - 2.1275802424 + - -0.3409730326 + - - 0.1934271508 + - 1.3121434517 + - 1.21911546 + - - 2.2861906678 + - 1.151154536 + - -0.9693459391 + - - 2.5362349543 + - 1.1915915363 + - 0.7622305876 + - - 2.2973449998 + - -1.1569129891 + - -0.9575237186 + - - 2.5297694877 + - -1.1846012032 + - 0.7765589174 + - - 0.181657714 + - -2.1254305369 + - -0.3524251835 + - - 0.1883437835 + - -1.3203130552 + - 1.2126625825 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index 177e3d31f8..1745ad192d 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.475310114551636 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.03425e-05 + - -1.2171449087 + - -0.1466656332 + - - -1.2260680478 + - -0.3195514936 + - 0.1112355061 + - - -0.6631362893 + - 1.0698797183 + - -0.0499279815 + - - 0.6632089178 + - 1.0698470731 + - -0.0499089495 + - - 1.2260465713 + - -0.3196304754 + - 0.1112287721 + - - -4.6554e-05 + - -1.5287145432 + - -1.1927114744 + - - -7.30386e-05 + - -2.1199494538 + - 0.4630256534 + - - -1.6219669691 + - -0.4518658635 + - 1.1239956968 + - - -2.0483816821 + - -0.5286941844 + - -0.57508067 + - - -1.2830517921 + - 1.9548573815 + - -0.1119437584 + - - 1.283166165 + - 1.954794251 + - -0.1119130249 + - - 2.048321768 + - -0.528830533 + - -0.5751160149 + - - 1.6219672457 + - -0.4519965362 + - 1.1239733082 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index c3cb1214fa..9a005446ed 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 127.11779282974719 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8296465428 + - 0.1683157762 + - 0.0 + - - -0.7675977936 + - 0.3400542363 + - 0.0 + - - -0.2699870409 + - -0.8286138306 + - 0.0 + - - 1.3654187607 + - 0.3924572597 + - 0.9170275705 + - - 1.3654187607 + - 0.3924572597 + - -0.9170275705 + - - -1.4832065533 + - 1.13654727 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 154bd58c01..4440cba821 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 118.16792050378945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4171719428 + - 0.0128627341 + - 0.6535765581 + - - -0.4171719428 + - 0.0128627341 + - -0.6535765581 + - - 0.8722055105 + - -0.1366405563 + - 0.0 + - - -0.9802950103 + - 0.0689285977 + - 1.5674523497 + - - -0.9802950103 + - 0.0689285977 + - -1.5674523497 + - - 1.7334164362 + - 0.5276310777 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 363dfa4faf..d3e245e661 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.435369629970236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8283072177 + - -0.2559218077 + - 0.0 + - - -0.1925340479 + - 0.8452002736 + - 0.0 + - - -0.6358119105 + - -0.5893307691 + - 0.0 + - - 1.3869857034 + - -0.4283988471 + - 0.9090861531 + - - 1.3869857034 + - -0.4283988471 + - -0.9090861531 + - - -0.3223410976 + - 1.4152999292 + - 0.9090878793 + - - -0.3223410976 + - 1.4152999292 + - -0.9090878793 + - - -1.0645283008 + - -0.9867443867 + - 0.9091148118 + - - -1.0645283008 + - -0.9867443867 + - -0.9091148118 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 990fcf3808..024ae3df7a 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.918364693351975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2325326757 + - 0.2383035839 + - 0.0 + - - -1.1462899277 + - -0.1355113882 + - 0.0 + - - 0.2215255404 + - -0.5874486937 + - 0.0 + - - 1.2505875178 + - 0.2292332406 + - 0.7462457879 + - - 1.2505875178 + - 0.2292332406 + - -0.7462457879 + - - 0.3347617544 + - -1.6622060485 + - 0.0 + - - 2.021378101 + - -0.3230300809 + - 1.2632279236 + - - 0.8958736643 + - 1.11355308 + - 1.2546005582 + - - 0.8958736643 + - 1.11355308 + - -1.2546005582 + - - 2.021378101 + - -0.3230300809 + - -1.2632279236 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index 43b5bbe3cf..8ef7308f28 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.50807480469048 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8609825738 + - -1.88e-07 + - 0.0 + - - -0.4993370112 + - 6.186e-07 + - -0.6427291078 + - - -0.4993370112 + - 6.186e-07 + - 0.6427291078 + - - 1.4541080796 + - 0.9116933011 + - 0.0 + - - 1.4541058414 + - -0.9116952523 + - 0.0 + - - -1.0410348135 + - -2.8447e-06 + - -1.5702050332 + - - -1.0410348135 + - -2.8447e-06 + - 1.5702050332 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index fd9a994992..8ba3f61f37 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.9457272636308 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6600636417 + - 0.0 + - 0.3203985317 + - - 0.0 + - 0.0 + - -0.9270541691 + - - -0.6600636417 + - 2.27e-08 + - 0.3203985317 + - - 1.5928110351 + - 0.0 + - 0.8587709284 + - - -1.5928110351 + - -7.44e-08 + - 0.8587709284 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 22898d7133..6f6bfc6a58 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u1 p1 c0 {1,D} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.7691524953392 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6543840186 + - -0.0546400275 + - 0.0 + - - -0.4926506083 + - 0.1526472891 + - -0.0 + - - -1.1321338724 + - -0.6860508313 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 9a29ff2db7..98fd14ee98 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 246.78717782357344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.366e-06 + - 0.6474876662 + - - -0.0 + - -1.71117e-05 + - -0.4368902749 + - - 0.0 + - 6.12203e-05 + - -1.4741817388 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index 092bc876fa..eafb580114 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.25067042064305295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9941836232 + - - 0.0 + - 0.0 + - -0.9941836232 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 238fb477d4..cd4afa3eff 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.99557835561107 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2375525358 + - 0.0001556778 + - 5.0536e-06 + - - 0.5976206489 + - 6.44662e-05 + - 5.2063e-06 + - - -0.5976540379 + - -6.323e-06 + - 5.4654e-06 + - - -2.2375859595 + - -9.77178e-05 + - 5.8488e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index 1940dc26b6..316342538b 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.460150761212873 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7667745606 + - - -1.4694777045 + - 0.0 + - -0.2162909099 + - - 1.4694777045 + - -3.01e-08 + - -0.2162909099 + - - 0.0 + - -0.8945552606 + - 1.3766205687 + - - 9.28e-08 + - 0.8945552606 + - 1.3766205687 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 085d434e59..d4b7921116 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,S} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.73276685092263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0690889929 + - -0.6791471966 + - 0.0 + - - -0.006727143 + - 0.1705884237 + - -1.4616322758 + - - -0.006727143 + - 0.1705884237 + - 1.4616322758 + - - -0.1858110859 + - -1.7251233893 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 9284304e99..a5630d0650 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.39310558613616 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.8420659728 + - - -1.3928761744 + - -0.0 + - -0.1485999807 + - - 1.3928761744 + - 0.0 + - -0.1485999807 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index 32231a14fc..32165aae25 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.3765756672522 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.6797728126 + - 0.1040311075 + - -0.0514877046 + - - 1.3497277785 + - 0.7873004999 + - 0.2205635732 + - - 2.823e-07 + - -0.2353821535 + - -0.410921347 + - - -4.1707e-06 + - -1.4828718632 + - 0.4019923782 + - - -1.3497269937 + - 0.7873074768 + - 0.2205537745 + - - -2.6797705326 + - 0.104030317 + - -0.0514837397 + - - 2.8529744513 + - -0.0091601737 + - -1.1225645574 + - - 2.6941201695 + - -0.8850883958 + - 0.4049498777 + - - 3.4991488031 + - 0.6886373415 + - 0.3659872689 + - - 1.1747617009 + - 0.9137372803 + - 1.2911633798 + - - 1.2766584071 + - 1.7584024668 + - -0.2745632351 + - - -1.2766593981 + - 1.7584004641 + - -0.2745908557 + - - -1.1747595977 + - 0.9137643572 + - 1.291150945 + - - -2.694117298 + - -0.8850770287 + - 0.4049800021 + - - -3.4991486996 + - 0.6886467545 + - 0.3659725168 + - - -2.8529680777 + - -0.0091901111 + - -1.122558236 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index f277794076..c3a304cbe3 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.779077700115927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -5.87792e-05 + - 1.3084436277 + - -0.3752313951 + - - 1.25673e-05 + - 0.0056720559 + - 0.2311024447 + - - -1.2044347584 + - -0.6625411435 + - -0.2501645796 + - - -2.4638129588 + - -0.0384131539 + - 0.3177834952 + - - 1.2044707492 + - -0.6624364128 + - -0.2502854253 + - - 2.4638280132 + - -0.0384225598 + - 0.3178335504 + - - -4.39332e-05 + - 1.9080464174 + - 0.3772240988 + - - -1.1252720994 + - -1.7036644407 + - 0.0694020133 + - - -1.2298706155 + - -0.649608582 + - -1.3494693121 + - - -3.3440074888 + - -0.5873115057 + - -0.0185796809 + - - -2.5640678805 + - 0.9949362769 + - -0.0115314887 + - - -2.4407092055 + - -0.0567179481 + - 1.4082522205 + - - 1.1253197976 + - -1.7036404217 + - 0.0690221088 + - - 1.2299148077 + - -0.6492311355 + - -1.3495845654 + - - 3.3440716602 + - -0.5869587172 + - -0.0189925585 + - - 2.5638363215 + - 0.9951354337 + - -0.0109052815 + - - 2.4409046277 + - -0.0573591699 + - 1.4082942496 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 299f333815..340234f16b 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.6912144548070562 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6906682906 + - - 0.0 + - 0.0 + - -0.6906682906 + isotopes: + - 19 + - 19 + symbols: + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index af4610100e..338b2deb89 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -118.48165577512435 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.3350837244 + - - 0.0 + - 1.0777559524 + - -1.1198104443 + - - 7.2e-09 + - -1.0777559524 + - -1.1198104443 + - - -1.4555904335 + - 0.0 + - 0.651973007 + - - 1.4555904335 + - -1.986e-07 + - 0.651973007 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index f1a991d826..93469cb41f 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.942884912647704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4289667344 + - -0.1196461551 + - 0.4738050094 + - - 0.5048410806 + - 0.3809935519 + - -0.5330323139 + - - -0.5048410806 + - -0.3809935519 + - -0.5330323139 + - - -1.4289667344 + - 0.1196461551 + - 0.4738050094 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index a7c287023e..760fb47ce8 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.44675687568322 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5968364728 + - - -1.0289551187 + - -0.0 + - -0.1989454909 + - - 1.0289551187 + - 0.0 + - -0.1989454909 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 785a6e12a2..0662a75e3c 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -144.03836380332277 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1433546678 + - -3.322e-07 + - -0.0 + - - -0.6313260792 + - 1.0621701987 + - -0.0 + - - -0.6313314482 + - -1.0621671324 + - 0.0 + - - 1.3129737176 + - -3.2005e-06 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index cfc38625c8..be9f152080 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.65837410497189 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1877153745 + - 0.1749820436 + - -0.0546073098 + - - 0.9929767883 + - 0.1860723538 + - 0.0211174499 + - - 0.1135221898 + - 1.4136732177 + - 0.1912978418 + - - -1.2809311542 + - 1.0542210231 + - -0.2942368653 + - - -1.561927942 + - -0.3680439549 + - 0.1906747741 + - - -0.0147551795 + - -1.2873949691 + - -0.0436503124 + - - 0.1098106282 + - 1.6492620525 + - 1.2604703303 + - - 0.5724044904 + - 2.2498144393 + - -0.3329741583 + - - -2.0382202907 + - 1.747440841 + - 0.0720198898 + - - -1.3057599907 + - 1.0725520141 + - -1.3854623768 + - - -2.3522729063 + - -0.85212064 + - -0.3784049596 + - - -1.8334413466 + - -0.3840213875 + - 1.2464955479 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 0a3fe97ed0..adec71be0e 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.112643157502337 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3498021994 + - -0.278940515 + - 0.025786031 + - - 1.1647410449 + - -0.0830582601 + - 0.0102766945 + - - 0.1401055428 + - -1.1946340361 + - -0.196711672 + - - -1.4846236803 + - -0.4958319436 + - 0.168036454 + - - -0.9261747122 + - 1.171888756 + - -0.3049362035 + - - 0.5088153783 + - 1.2754892829 + - 0.1869458625 + - - 0.2111051138 + - -1.5371395529 + - -1.2317371129 + - - 0.3674312923 + - -2.0332415268 + - 0.4574979129 + - - -0.9857147 + - 1.2887546903 + - -1.3876994674 + - - -1.5903721275 + - 1.8979313739 + - 0.1572959543 + - - 0.5274126711 + - 1.4950253688 + - 1.2581910523 + - - 1.1007755171 + - 2.0353904081 + - -0.3218679398 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 7f6ba49baa..35f8064c3f 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 H u0 p0 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.0202473635657149 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.370931658 + - - 0.0 + - 0.0 + - -0.370931658 + isotopes: + - 1 + - 1 + symbols: + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index ececba9372..75662e2d77 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -79.44744290114556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7817025849 + - -0.5704662138 + - 0.2363904747 + - - -0.9668013318 + - 0.1688782986 + - -0.6564843394 + - - 2.014e-06 + - 0.9350844152 + - -3.781e-07 + - - 0.9668002646 + - 0.168876859 + - 0.6564865016 + - - 1.7817018891 + - -0.570467764 + - -0.2363920428 + - - -2.5357574306 + - -1.0745747422 + - -0.3630145478 + - - -2.2755903713 + - 0.0956816476 + - 0.9522718885 + - - -1.2010393743 + - -1.3114926693 + - 0.7899425879 + - - -0.4578735805 + - 1.5569215081 + - 0.7758209425 + - - 0.4578865987 + - 1.556911092 + - -0.7758236942 + - - 1.2010113507 + - -1.3114128548 + - -0.7900240814 + - - 2.2756780317 + - 0.0956950116 + - -0.9521997558 + - - 2.5356854041 + - -1.074672878 + - 0.3630210399 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 6ad783b489..97ab103fb3 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.675421598924846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8067545033 + - -0.8040430241 + - 0.37758167 + - - 0.8958936689 + - 0.5002278871 + - -0.483701498 + - - -0.8958874907 + - 0.500208379 + - 0.4837123755 + - - -1.8067626081 + - -0.8040224939 + - -0.3775990024 + - - 2.7955191369 + - -0.8440743976 + - -0.0805363366 + - - 1.3196663289 + - -1.7686734993 + - 0.2518827714 + - - 1.9057628145 + - -0.5665937906 + - 1.4340481878 + - - -1.9057465731 + - -0.5665612638 + - -1.4340641578 + - - -1.3197123078 + - -1.7686700914 + - -0.2518987515 + - - -2.7955396215 + - -0.8440141066 + - 0.0804982402 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 6a556f7c23..ce46f1fc8b 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.24020657757879 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.561967745 + - 1.6888404151 + - -0.2291146087 + - - 0.0198749203 + - 0.4977923801 + - 0.3701707561 + - - 0.7414872203 + - -0.7878752881 + - -0.3330018471 + - - 2.1220561982 + - -0.927942446 + - 0.0289664028 + - - -1.3850286888 + - 0.2578499543 + - -0.3746807616 + - - -2.1334854018 + - -0.8786342352 + - 0.0822167194 + - - 2.4405753639 + - -1.8928361688 + - -0.3541555374 + - - 2.714211765 + - -0.1333951245 + - -0.4230519172 + - - 2.2470108274 + - -0.9104718378 + - 1.1145906106 + - - -2.1154767787 + - -0.9458082194 + - 1.1722148567 + - - -3.1540517807 + - -0.7216737533 + - -0.2536551647 + - - -1.7291031111 + - -1.7915535422 + - -0.3513959402 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index e067dd08d9..6ac20bf24a 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.710164904869785 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1648399778 + - -0.1963291348 + - 8.82e-08 + - - 3.92e-08 + - 0.5932172011 + - 1.658e-06 + - - -1.1648400562 + - -0.196329102 + - 2.3e-07 + - - 1.2130694207 + - -0.8357967336 + - 0.8898891369 + - - 2.0191584334 + - 0.4770980208 + - -0.0002839333 + - - 1.2127997654 + - -0.836195296 + - -0.8896163876 + - - -1.2128438819 + - -0.8361457992 + - 0.8896500682 + - - -1.2130249632 + - -0.8358462889 + - -0.8898555059 + - - -2.0191586184 + - 0.4770979087 + - 0.0002014485 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index f21455822d..aa9d7ccac8 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {7,S} 13 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -163.5534634452258 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.91525774 + - -1.1513792274 + - -0.0347843747 + - - -0.9249819763 + - -0.4335781454 + - -0.801984357 + - - 5.2947e-06 + - 0.5583465489 + - -1.245e-07 + - - -0.763280381 + - 1.2377564501 + - 0.9844502949 + - - 0.7633106559 + - 1.2377308347 + - -0.9844530962 + - - 0.9249551053 + - -0.4335960471 + - 0.8019778947 + - - 1.9152445241 + - -1.1513961389 + - 0.0347914381 + - - -2.4434515616 + - -1.7662317115 + - -0.7559728256 + - - -2.5927464847 + - -0.4490824232 + - 0.4436924346 + - - -1.429229435 + - -1.776362164 + - 0.7134201153 + - - 2.592746051 + - -0.4490959627 + - -0.4436617357 + - - 2.4434193258 + - -1.7662571351 + - 0.75598617 + - - 1.4292294537 + - -1.7763679266 + - -0.7134304374 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index 10c23780f3..c8123ca599 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.34871126663466 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3665266809 + - -0.5118550718 + - -3.4273e-06 + - - -3.34e-08 + - 0.6607762168 + - -2.4457e-06 + - - -1.3665266741 + - -0.5118550288 + - -4.7681e-06 + - - 1.342794231 + - -1.1392705378 + - 0.8906079107 + - - 2.2908139625 + - 0.0628686348 + - 0.0004745026 + - - 1.3433527425 + - -1.1386771699 + - -0.8910461939 + - - -1.3434875571 + - -1.1385230611 + - -0.8911597494 + - - -2.2908141959 + - 0.0628677794 + - 0.0007177393 + - - -1.3426586898 + - -1.1394245101 + - 0.8904940941 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index e011d08216..19955c9852 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.19486246626824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3389227885 + - -0.7958086759 + - 0.1817811689 + - - -9.6864e-06 + - 0.2316583122 + - -0.4403485895 + - - -8.73335e-05 + - 1.4670823696 + - 0.3837136467 + - - 1.3390102333 + - -0.7956735169 + - 0.1817838424 + - - -2.2688096307 + - -0.2854189559 + - -0.0598268917 + - - -1.3137815543 + - -1.770373577 + - -0.3054517883 + - - -1.2363510088 + - -0.8915951329 + - 1.262510951 + - - 1.2364533246 + - -0.8914611372 + - 1.2625154984 + - - 1.313966553 + - -1.7702482733 + - -0.3054376947 + - - 2.2688512977 + - -0.2852017195 + - -0.0598318843 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 0349ab1c66..f41bcbbe26 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.8690308529313704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2062871683 + - -0.2236113867 + - 0.0201415408 + - - 3.678e-07 + - 0.5671221547 + - -0.1484960502 + - - -1.2062862461 + - -0.2236122579 + - 0.0201415628 + - - 2.0839867187 + - 0.4182630543 + - -0.0495585481 + - - 1.2464265781 + - -0.7678049169 + - 0.976064861 + - - 1.2697315837 + - -0.9612949682 + - -0.7822465919 + - - 2.1952e-06 + - 1.3351451938 + - 0.5092506405 + - - -1.2698698062 + - -0.9611221318 + - -0.7823958418 + - - -1.2463115367 + - -0.7680058455 + - 0.9759558008 + - - -2.0839738406 + - 0.4183063989 + - -0.0492965906 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index d6cd6f698b..ca380e863a 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p1 c0 {1,D} {4,S} 4 N u0 p1 c0 {2,D} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.66193546820311 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6662469432 + - -0.1024431763 + - 0.0337055878 + - - 0.5312424355 + - -0.0246328553 + - -0.1148088199 + - - 0.3380517243 + - 0.0907318637 + - -1.9470706107 + - - 1.4162228077 + - 0.0495853245 + - -2.3368879394 + isotopes: + - 16 + - 14 + - 14 + - 16 + symbols: + - O + - N + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index c3ad534fc0..d26c5002db 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 N u0 p0 c+1 {1,S} {2,S} {4,D} 7 N u0 p0 c+1 {1,S} {3,S} {5,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.847294361429348 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1213546653 + - -0.9789211101 + - 0.733589161 + - - 1.2162480436 + - 0.0160538987 + - 0.0986491089 + - - 2.1273759881 + - 0.5468304736 + - -0.4349737908 + - - 0.0010243956 + - 0.8315921845 + - -0.0041305651 + - - -1.2162957891 + - 0.0172598223 + - -0.0989140083 + - - -1.126073394 + - -0.9778441305 + - -0.7341848608 + - - -2.1236398777 + - 0.5491930766 + - 0.4399318427 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index da9f951cdf..a9f442a144 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 N u0 p0 c+1 {1,S} {3,D} {6,S} 6 N u0 p0 c+1 {2,S} {4,D} {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.05639884864164 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3127608414 + - -1.0880721679 + - 0.0 + - - 0.8549272279 + - 0.0008706665 + - 0.0 + - - 1.3103984456 + - 1.0908043638 + - 0.0 + - - -0.8547008155 + - -0.0009821621 + - 0.0 + - - -1.3101699475 + - -1.0909160089 + - 0.0 + - - -1.3125336038 + - 1.0879603244 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index d8c85f04d2..b809b7689f 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,D} {5,S} 5 N u0 p1 c0 {3,D} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.522432481671107 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5695749504 + - -1.2202544315 + - 0.0 + - - -0.6015885268 + - -0.0273240615 + - 0.0 + - - 0.9921910594 + - 0.7204268002 + - 0.0 + - - 1.7473649258 + - -0.1231020162 + - 0.0 + - - -1.5195671914 + - 0.7368915513 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index c5fa2a1913..a8a57c26d2 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 N u0 p1 c0 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.18637889347972253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5446495561 + - - 0.0 + - 0.0 + - -0.5446495561 + isotopes: + - 14 + - 14 + symbols: + - N + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index d466dbdb02..c976834a5b 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p3 c-1 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.64769943198401 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6837088229 + - 0.1182848894 + - -0.0 + - - -0.8004109657 + - -0.0170472311 + - 0.0 + - - 0.9336171421 + - -0.8099012663 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index 76b4a6a6f3..79e54622cd 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.304912053576667 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5935271057 + - 0.1246549104 + - -0.0 + - - -0.7135491823 + - -0.0273071381 + - -0.0 + - - 0.9601766126 + - -0.7787821783 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 4993f3fcd3..7ac40df48d 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.4108984608546034 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7322483708 + - -3.77563e-05 + - 0.0 + - - -0.4370869929 + - 0.7383586533 + - 0.0 + - - -0.4371656089 + - -0.738315986 + - 0.0 + - - 1.3002652792 + - -5.74595e-05 + - -0.9273244625 + - - 1.3002652792 + - -5.74595e-05 + - 0.9273244625 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index 615b5c1851..69e6b2083f 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.11054848822314821 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5985634757 + - - 0.0 + - 0.0 + - -0.5985634757 + isotopes: + - 16 + - 16 + symbols: + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index d01a8b68cc..0785585d61 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.946110934048093 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1689216208 + - -0.1948345624 + - 0.0 + - - -0.0081574712 + - 0.4649594805 + - -0.0 + - - -1.0548633896 + - -0.2059764792 + - 0.0 + - - -0.9822006131 + - -1.2878714868 + - 0.0 + - - -1.9747322464 + - 0.3627310179 + - -0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index ce05671769..ebe8a0eb7d 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.219311731028084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2713448285 + - -0.1650143531 + - 0.0 + - - -0.4965411868 + - 0.4420402379 + - -0.0 + - - -1.5496072832 + - -0.5540517697 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 17e15d02b6..530d62f2b2 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 S u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.80815001783486 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9410184307 + - - 0.0 + - 0.0 + - -0.9410184307 + isotopes: + - 32 + - 32 + symbols: + - S + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index d1268293da..c2cf65a440 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.0629284480059 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7618184927 + - 5.4733e-06 + - 1.90321e-05 + - - 0.7618185082 + - -5.2972e-06 + - -1.90041e-05 + - - -1.1583083924 + - 0.0432126439 + - -1.0150849208 + - - -1.1584713443 + - -0.9008158131 + - 0.4700418466 + - - -1.1584091334 + - 0.857634319 + - 0.5448544668 + - - 1.1584723686 + - 0.9006915262 + - -0.4702794688 + - - 1.1584080295 + - -0.8577781862 + - -0.5446283722 + - - 1.158308379 + - -0.0429455461 + - 1.0150962805 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 1f259453f0..4f80efead4 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.397226520441315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.145153312 + - -0.2290607125 + - -2.56166e-05 + - - 0.6341363902 + - 0.4311915931 + - 9.7265e-06 + - - 0.385129012 + - 1.7306794387 + - 3.94539e-05 + - - -0.6341311441 + - -0.4311905956 + - 9.6912e-06 + - - -0.3851388744 + - -1.7306816053 + - 3.92463e-05 + - - -2.1451480173 + - 0.229062083 + - -2.55908e-05 + - - 1.1490449972 + - 2.3839709293 + - 3.27592e-05 + - - -0.581166034 + - 2.0369184588 + - 4.25606e-05 + - - 0.5811466041 + - -2.0369491468 + - 4.35202e-05 + - - -1.1490727226 + - -2.3839529879 + - 3.30716e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index 2dfd931de6..e6a99c2022 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.410270856409186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6302330856 + - -0.349677839 + - -0.0531933421 + - - 0.4914288279 + - 0.6449842747 + - 0.0903788739 + - - -1.1569589469 + - -0.1000888523 + - -0.0791272631 + - - 1.5784981831 + - -0.862384625 + - -1.013250785 + - - 1.5883548003 + - -1.1047650145 + - 0.7329451839 + - - 2.5940295587 + - 0.1584442382 + - 0.0190470855 + - - 0.531515532 + - 1.395142678 + - -0.7000941256 + - - 0.545688384 + - 1.1771032919 + - 1.0390344533 + - - -1.0567147895 + - -0.9339575461 + - 0.9652412056 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index b0b14cfe57..5ddd1c40ea 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.75203048518608 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2179978232 + - -0.2226390037 + - -2.686e-06 + - - -0.0814557941 + - 0.5480229782 + - 5.8864e-06 + - - -1.1485922342 + - -0.3952140833 + - 7.7864e-06 + - - 1.2825518289 + - -0.8572387543 + - 0.8838356219 + - - 1.282295146 + - -0.8575751274 + - -0.8836180677 + - - 2.0670387049 + - 0.4617682755 + - -0.000256659 + - - -0.1394291808 + - 1.1909137817 + - 0.8852738017 + - - -0.1394322368 + - 1.1909209668 + - -0.8852564723 + - - -1.9835385636 + - 0.0806196767 + - -5.97185e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 69ad8a224c..824d7160b9 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.125185220777038 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1937524318 + - -0.2075912415 + - 0.0 + - - 0.0390200961 + - 0.4413335287 + - 0.0 + - - -1.2019676735 + - -0.1132319923 + - 0.0 + - - 1.2441806427 + - -1.2901860258 + - 0.0 + - - 2.1199429493 + - 0.345777628 + - 0.0 + - - -0.0242137354 + - 1.5218486678 + - 0.0 + - - -1.1208036352 + - -1.0740380554 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index 4dffab146b..ed8a722a93 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.933821800898606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1752267163 + - -0.2059046348 + - -1.937e-07 + - - -0.2113003312 + - 0.4869782474 + - 1.1655e-06 + - - -1.2428279213 + - -0.3620233531 + - -1.0141e-06 + - - 1.2613756989 + - -0.8457398926 + - 0.8840535765 + - - 1.261224207 + - -0.8459676549 + - -0.8839027099 + - - 2.0033079765 + - 0.5193953552 + - -0.000162375 + - - -0.1834234588 + - 1.1910216712 + - 0.8854155279 + - - -0.1834193639 + - 1.1910356704 + - -0.8854017379 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index d80f1680db..ae74cdf4d5 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.845931820005989 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1826721286 + - -0.1954070024 + - 8.61e-08 + - - -0.1773440859 + - 0.4787754644 + - -9.833e-07 + - - -1.2499597668 + - -0.3639080302 + - -2.9131e-06 + - - 1.2943711427 + - -0.8234192322 + - 0.8835939676 + - - 1.2941666284 + - -0.8237941003 + - -0.8833530718 + - - 1.9817933632 + - 0.5476151756 + - -0.0002508531 + - - -0.3013022599 + - 1.1553521897 + - -0.864656667 + - - -0.3013189963 + - 1.1552994359 + - 0.8646953125 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index 08857e9fb3..fd9eb7c2f2 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.068330319431391 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4883377593 + - -1.0286224261 + - -0.1157693236 + - - 1.7780429486 + - -0.1330499436 + - -0.0179458677 + - - 0.8484582479 + - 1.0105948616 + - 0.1157198881 + - - -0.4330895363 + - 0.7209052916 + - -0.3592885917 + - - -1.1113188117 + - -0.2615111839 + - 0.4196141823 + - - -2.4851653246 + - -0.4604608055 + - -0.1715574405 + - - 1.2376892514 + - 1.8406832886 + - -0.4717552291 + - - 0.8348142142 + - 1.310126464 + - 1.170730384 + - - -0.5405752548 + - -1.1965574503 + - 0.4089860283 + - - -1.174357186 + - 0.0845798383 + - 1.4592527126 + - - -3.0341902854 + - -1.2071269237 + - 0.4022257369 + - - -2.408664146 + - -0.8041868139 + - -1.2026501526 + - - -3.0484669789 + - 0.4721586745 + - -0.1570800547 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index c1dd8c3365..9b97c96992 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.18999219919114 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0307238593 + - -0.5874177918 + - -2.1791e-05 + - - 1.3513973947 + - 0.5547501743 + - -1.41857e-05 + - - 0.0111555635 + - 0.7238959884 + - 5.85589e-05 + - - -0.7775835792 + - -0.4592153952 + - 4.46706e-05 + - - -2.2304262467 + - -0.0491302778 + - -4.78799e-05 + - - 3.1094672022 + - -0.5446358978 + - -0.0001074678 + - - 1.5634001339 + - -1.5606589545 + - 6.04341e-05 + - - 1.8504976406 + - 1.5157596468 + - -8.48975e-05 + - - -0.5332129362 + - -1.0554936706 + - -0.8853318103 + - - -0.5333065028 + - -1.0554655904 + - 0.8854666894 + - - -2.4613129405 + - 0.5442630416 + - 0.8841930956 + - - -2.4611169066 + - 0.5444465165 + - -0.884217517 + - - -2.8683287673 + - -0.9333032564 + - -0.0002118818 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index 397bef5da6..f2a02ccc31 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -100.22735531156279 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1347231523 + - -0.8756549902 + - -8.1136e-06 + - - 1.0316661001 + - 0.1434792673 + - -0.0001828413 + - - -0.1761977158 + - -0.4469538643 + - 0.0002270548 + - - -1.3036665862 + - 0.4484792436 + - 0.0007872741 + - - -2.5530803819 + - -0.3972167884 + - -0.000536793 + - - 1.1830862021 + - 1.3371752545 + - -0.0004114014 + - - 2.0486313255 + - -1.5110387206 + - 0.8809402801 + - - 3.0941985581 + - -0.3684872053 + - -0.0033635696 + - - 2.0447992939 + - -1.5160782173 + - -0.8768699834 + - - -1.2421638885 + - 1.0904753287 + - -0.8784146355 + - - -1.2427541237 + - 1.0885200082 + - 0.8814657568 + - - -2.5914907863 + - -1.0340581758 + - 0.8829640204 + - - -3.4331633094 + - 0.2462400098 + - 2.3974e-05 + - - -2.5910186649 + - -1.0318645433 + - -0.8856282273 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 560d3eed05..cb49269120 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -117.99738251277721 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8154073481 + - -0.0294845556 + - -0.4741094458 + - - 1.5974497442 + - 0.8246756476 + - -0.217470522 + - - 0.8354233308 + - 0.2738179108 + - 0.8950735924 + - - -0.4992486754 + - -0.5292109409 + - 0.5746645551 + - - -0.2997433763 + - -1.3519017262 + - -0.6027160253 + - - -1.3280937782 + - 0.7865016604 + - 0.0568496127 + - - -2.5961673027 + - 0.4679763817 + - -0.5303688204 + - - 3.4242422536 + - -0.1130251009 + - 0.425863023 + - - 2.518077141 + - -1.0267845713 + - -0.7944499882 + - - 3.42210813 + - 0.4234682278 + - -1.2598315534 + - - 0.9562276551 + - 0.8859115596 + - -1.0950154836 + - - 1.8599872884 + - 1.8335836149 + - 0.0949781388 + - - -2.460731739 + - -0.1043289606 + - -1.4469690224 + - - -3.0738042585 + - 1.4186001387 + - -0.7490179476 + - - -3.2189558131 + - -0.096397456 + - 0.1678452422 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index 0a3f4b46da..457676f91a 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.158452405523203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4490329835 + - -0.2120902314 + - 0.7039671881 + - - -1.5019571883 + - -0.8455722249 + - -0.305553331 + - - -0.6354689954 + - 0.1629401388 + - -1.0519500906 + - - 0.4653074255 + - 1.1647134538 + - -0.0178049184 + - - 1.4539759313 + - -0.1149627291 + - 0.7958368401 + - - 2.2370828641 + - -1.0074486356 + - -0.1534556568 + - - -1.8984974371 + - 0.3339079988 + - 1.4700455595 + - - -3.0614079893 + - -0.9686560194 + - 1.1953665211 + - - -3.120090093 + - 0.4964315879 + - 0.213584036 + - - -2.0756979982 + - -1.4046761788 + - -1.0505631802 + - - -0.8633496578 + - -1.5807135001 + - 0.1919151132 + - - -0.0478846417 + - -0.3330906707 + - -1.8250942563 + - - -1.2657319044 + - 0.8990277172 + - -1.5560720404 + - - 2.1316194289 + - 0.4466806943 + - 1.4400871417 + - - 0.8147677522 + - -0.706852885 + - 1.4529850514 + - - 2.8678173479 + - -1.699753771 + - 0.4074131836 + - - 1.5725132612 + - -1.6034289308 + - -0.7800861692 + - - 2.8734253543 + - -0.4114892115 + - -0.807771966 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index a3bfb7743d..55e3d37516 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -9,6 +9,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.64618011353873 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.69136801 + - 0.0002671358 + - -0.0021344628 + - - 0.7909627042 + - 4.424e-06 + - -0.0162429431 + - - -1.1018398216 + - -0.8759110152 + - -0.5069422397 + - - -1.1014254411 + - 0.8927532757 + - -0.477301776 + - - -1.0878929565 + - -0.0176806527 + - 1.0227712829 + - - 1.3461972151 + - -0.9248376857 + - 0.0357647816 + - - 1.3473928389 + - 0.9240467193 + - 0.0359723869 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index 8c43dd6aa0..7d7af88f9d 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.343469509696071 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3055194275 + - 0.0075333942 + - -0.2385289215 + - - 1.6164615977 + - 1.2027256107 + - -0.0903539751 + - - 0.2584182224 + - 1.1921938767 + - 0.1925436007 + - - -0.4333398108 + - -0.0071463837 + - 0.3336670584 + - - 0.2690998692 + - -1.1988871502 + - 0.183475421 + - - 1.6272945034 + - -1.1948161358 + - -0.0997970291 + - - -1.9176632106 + - -0.0138135439 + - 0.5921749765 + - - -2.7243341699 + - 0.0101429276 + - -0.7069061589 + - - 3.3656691518 + - 0.0131346924 + - -0.4571066727 + - - 2.1387473963 + - 2.1456289706 + - -0.19237171 + - - -0.2748941507 + - 2.1291342867 + - 0.3108544497 + - - -0.255392696 + - -2.1415307863 + - 0.2950577381 + - - 2.1581045652 + - -2.1321595154 + - -0.2091100226 + - - -2.1818664462 + - -0.9019743692 + - 1.1703702581 + - - -2.1837367399 + - 0.8512357901 + - 1.2038742238 + - - -2.4891341976 + - -0.8589866299 + - -1.3232872576 + - - -2.4896805855 + - 0.9018251146 + - -1.2901897555 + - - -3.7965548708 + - 0.0060968727 + - -0.5057410833 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index bc01019591..db485dcfac 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.081211959094193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4332704117 + - -0.3491516832 + - 0.0781432452 + - - 1.3109193532 + - 0.6296839501 + - -0.2455415293 + - - -0.0096642472 + - 0.2164950613 + - 0.3695425233 + - - -0.6976536387 + - -1.0703613404 + - -0.1460365819 + - - -2.055972543 + - -0.3484069175 + - -0.008649641 + - - -1.2910171739 + - 0.9930545135 + - -0.0074002819 + - - 3.3740193264 + - -0.0512048879 + - -0.385998067 + - - 2.1886559386 + - -1.3520900432 + - -0.2782840408 + - - 2.5971920237 + - -0.4126779127 + - 1.1561660528 + - - 1.5781636886 + - 1.632728492 + - 0.1019294799 + - - 1.1843224997 + - 0.7016295612 + - -1.3313193093 + - - 0.0861729886 + - 0.1676691622 + - 1.4593325812 + - - -0.5495193504 + - -1.9951311582 + - 0.4104881098 + - - -0.4442696087 + - -1.2453186886 + - -1.1948999211 + - - -2.5145894 + - -0.5457924143 + - 0.9607851677 + - - -2.7998909895 + - -0.5106624285 + - -0.7870567009 + - - -1.207621267 + - 1.4033181963 + - -1.0164501075 + - - -1.6319288229 + - 1.7796506184 + - 0.664960349 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index 3bc02ca826..10d17486f1 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.46451311778229 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4337748675 + - -0.5689463503 + - -0.189386208 + - - 0.7296855011 + - 0.5682505199 + - 0.2714698389 + - - -0.6794731348 + - 0.6012837846 + - -0.2693410165 + - - -1.3286679701 + - -0.5707638916 + - 0.2197334596 + - - 0.8760835145 + - -1.3328830074 + - -0.0014709845 + - - 1.2784728967 + - 1.4462452463 + - -0.0696626777 + - - 0.6939521263 + - 0.5886893383 + - 1.367115167 + - - -0.6508962093 + - 0.5991278357 + - -1.3633360028 + - - -1.1919687493 + - 1.5060002939 + - 0.074679535 + - - -2.1477729558 + - -0.7067035984 + - -0.2628759837 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index c1f5fc92cf..37282607a6 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.863581778911497 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6611885672 + - -3.70562e-05 + - -2.942e-07 + - - -0.6612091649 + - 6.9685e-06 + - -1.558e-06 + - - 1.2285691771 + - 0.9222315681 + - 2.696e-07 + - - 1.2285074693 + - -0.9223436794 + - 3.15e-07 + - - -1.2285284462 + - 0.9223133792 + - -2.1144e-06 + - - -1.2285894549 + - -0.9222618795 + - -2.1597e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index c67b4e6faa..e7baacccc0 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.6396087644372057 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4566816205 + - -0.55721054 + - -0.2378641541 + - - 0.7220187695 + - 0.5878878419 + - 0.2856307093 + - - -0.6787614009 + - 0.6016838034 + - -0.2988580451 + - - -1.4086680564 + - -0.5922430049 + - 0.1344081004 + - - 2.3416550197 + - -0.6749474385 + - 0.2375676106 + - - 0.9055134845 + - -1.3936738663 + - -0.0811777742 + - - 1.237817083 + - 1.506875187 + - -0.0019009384 + - - 0.6404762575 + - 0.5939765515 + - 1.384075191 + - - -0.5971844656 + - 0.5698676515 + - -1.3868249282 + - - -1.1777565366 + - 1.5397044132 + - -0.02656238 + - - -1.7043215675 + - -0.4992364357 + - 1.0990017897 + - - -2.2418384353 + - -0.7338211192 + - -0.4206221802 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index 7d90b239ff..4a7e75e502 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.72261860136467 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8385305108 + - 0.1462125936 + - -1.4848e-06 + - - -0.6128109178 + - -0.0253179394 + - 5.3562e-06 + - - 1.6891031 + - -0.5176296134 + - 5.50131e-05 + - - -0.9596936486 + - -0.5757807033 + - -0.8835642333 + - - -1.123504696 + - 0.9404184531 + - -0.001997899 + - - -0.9602223135 + - -0.5723760615 + - 0.885483891 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index 445c271395..4b88d36f8f 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 120.09170753977172 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.929652233 + - 5.357e-07 + - -0.0362123409 + - - 0.5008331565 + - 4.195e-07 + - -0.0235073132 + - - 0.5568567009 + - -1.24597e-05 + - 1.091699997 + - - 1.0080278444 + - -0.9101051383 + - -0.3666999612 + - - 1.0080299139 + - 0.9101118668 + - -0.3666821116 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 775baadea0..6f02280372 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {4,D} 4 O u0 p2 c0 {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.0877504842073416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2527743045 + - -0.118555733 + - -0.0 + - - 0.0071312074 + - 0.0194558112 + - 0.0 + - - -1.2121321701 + - 0.0142070554 + - 0.0 + - - 2.1376242891 + - 0.4809430877 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index 14e91f8530..50a52651c8 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.432570407193484 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.341e-07 + - 1.0176e-05 + - 1.2865480939 + - - 4.52e-08 + - -2.99339e-05 + - 0.0958185941 + - - 2.77e-08 + - 1.06908e-05 + - -1.1824789093 + - - 8.839e-07 + - 2.23298e-05 + - 2.348110056 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index a4c9063ccf..2705869c23 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.79116267133385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8239588795 + - 2.786e-06 + - 0.0 + - - 1.1285148646 + - 1.2012836915 + - 0.0 + - - -0.2589880512 + - 1.2109129864 + - 0.0 + - - -0.9216314357 + - -2.1989e-06 + - 0.0 + - - -0.2589854051 + - -1.2109154257 + - 0.0 + - - 1.128517746 + - -1.2012817308 + - 0.0 + - - -2.270677204 + - -3.55e-08 + - 0.0 + - - 2.9057635912 + - 3.6366e-06 + - 0.0 + - - 1.6674434771 + - 2.1396541668 + - 0.0 + - - -0.8264484929 + - 2.1313698765 + - 0.0 + - - -0.8264360389 + - -2.1313786607 + - 0.0 + - - 1.6674527115 + - -2.1396493507 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index 73716745cd..a11aa949c2 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.213965567453668 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1686754738 + - -0.1720594637 + - 0.0 + - - -0.2293151158 + - 0.5096459993 + - -0.0 + - - -1.0854447922 + - -0.3160791027 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index 1fccad7c34..63dab9c8b6 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.72357144591729 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1893143134 + - -0.2231781463 + - 1.073e-07 + - - -0.1054203043 + - 0.5477485097 + - 1.387e-07 + - - -1.1829119402 + - -0.3397906554 + - -3.56e-08 + - - 2.0319664702 + - 0.4700412254 + - -1.1298e-05 + - - 1.2603724298 + - -0.8538353248 + - -0.8856706385 + - - 1.2603836867 + - -0.8538204139 + - 0.8856805572 + - - -0.2049398856 + - 1.1741540538 + - 0.8880790846 + - - -0.2049392941 + - 1.174154178 + - -0.8880788611 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 34b4d21787..7d97e80d70 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -166.3067429629228 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.96197e-05 + - 6.0686e-06 + - -0.3404162589 + - - 0.5922936992 + - -1.1030419345 + - 0.1285860954 + - - -1.2514445101 + - 0.0386180764 + - 0.1286255866 + - - 0.6591969384 + - 1.0644059891 + - 0.1286066845 + - - -0.0001174294 + - 0.000124409 + - -1.4298677447 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index 1ccec81060..97f87524cc 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.70478103679424 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0961001352 + - -0.1219899955 + - -0.0 + - - -0.1243830418 + - 0.402918809 + - 0.0 + - - -1.1398253707 + - -0.1649503617 + - -0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index 0a745d7d0d..8089dc17a4 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.28972279732595 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.698924052 + - 0.1880695004 + - -0.0 + - - -0.589667521 + - -0.0305172095 + - -0.0 + - - 1.1134633771 + - -0.8537621163 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index e570164bf7..dd9f054633 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 C u1 p1 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.972495995721836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7628949559 + - - 0.0 + - 0.0 + - -0.5085966373 + isotopes: + - 12 + - 19 + symbols: + - C + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 31d5de0f27..64f3446b1b 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.35840670725486 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7075799232 + - - 0.0 + - 0.0 + - -0.6289599317 + isotopes: + - 16 + - 19 + symbols: + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index fdd9c7eb04..8b8a044413 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 224.65394043692874 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5240511022 + - - -2.6e-09 + - 0.0 + - -0.6625191154 + - - 0.9703917662 + - -0.0 + - 1.0779231785 + - - -0.9703917662 + - 0.0 + - 1.0779231785 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index b6cd4102da..17b1c31318 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.79065006160858 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5262594264 + - - 0.0 + - 0.0 + - -0.671853413 + - - 0.9388572259 + - -0.0 + - 1.1086353452 + - - -0.9388572259 + - 0.0 + - 1.1086353452 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index d2377f10c4..161fc42b1d 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -107.59811893053242 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6e-09 + - -0.0 + - 0.315739131 + - - -1.1325245047 + - 0.0 + - -0.208989239 + - - 1.1325245044 + - -0.0 + - -0.2089892383 + - - 0.0 + - 0.0 + - 1.4493930322 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index a9aefad6b2..7028282866 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.67388150961213 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1303557232 + - -0.4013866813 + - 0.0001811821 + - - -1.1248375088 + - 0.2619470115 + - 6.07376e-05 + - - 1.1177135296 + - 0.0891442936 + - 0.0003975452 + - - -0.1024355212 + - -1.4971780893 + - 0.0001313048 + - - 1.0470069674 + - 1.0569030528 + - 0.000434294 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index c3776607b0..0bbdcb2e79 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.714303711569802 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6011486806 + - 0.2101636463 + - -0.0 + - - -0.6052985755 + - -0.0543176378 + - -0.0 + - - 1.2354965208 + - -0.8264407754 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 4c2f18185f..14a3ca4b5a 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.01463979562693 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6805316082 + - -0.4275306649 + - 0.0 + - - 1.5811003189 + - 0.3312352719 + - 0.0 + - - -1.0121464424 + - 0.0784560053 + - 0.0 + - - 0.7502095549 + - -1.5209162855 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 1e85934cb1..7d43d67fab 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.1098107080227 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0864164063 + - -0.1950138182 + - -0.0 + - - -0.1288936087 + - 0.3778991738 + - 0.0 + - - -1.1235163202 + - -0.2473131548 + - 0.0 + - - -0.0162554426 + - 1.4662345598 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index c695db8ea4..9c35a77d72 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u1 p0 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.188346817094306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5585069035 + - -0.1738753065 + - -0.0 + - - 1.3594785412 + - 0.6143559264 + - -0.0 + - - -0.5888149952 + - 0.053611989 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index 541a664db4..942911abc3 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.138841109629112 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.072280608 + - -0.2401843842 + - -6.1972e-06 + - - -1.1662906994 + - 0.2323796667 + - 6.9326e-06 + - - 1.1413879928 + - 0.1247480449 + - 3.814e-06 + - - 0.0971851128 + - -1.3790409216 + - -3.77492e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index b9c80e2eb0..d37df867e8 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p1 c-1 {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.19918492926568 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0807498924 + - -0.1226126087 + - 0.0 + - - -0.2380625103 + - 0.0277708666 + - 0.0 + - - -1.4036097197 + - 0.001629888 + - 0.0 + - - 1.4420967515 + - 0.7767254756 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index e4c70f7c6a..4f5f322092 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.4397625367718 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0908622992 + - -9.6799e-06 + - 0.0 + - - 0.7594960912 + - -2.05273e-05 + - 0.0 + - - -0.1270305245 + - 1.1758489247 + - -1.7e-09 + - - -1.3956219311 + - 0.7369808092 + - 0.0 + - - -1.3956553435 + - -0.7369441613 + - 0.0 + - - -0.1270746735 + - -1.1758625031 + - 0.0 + - - 2.6530768115 + - 0.9253173605 + - 0.0 + - - 2.6531304582 + - -0.9253046864 + - 0.0 + - - 0.2169195871 + - 2.1989245974 + - 0.0 + - - -2.2848999144 + - 1.3499289009 + - 0.0 + - - -2.2849434963 + - -1.3498786214 + - 0.0 + - - 0.2168610475 + - -2.1989447248 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index f137d2bf02..fc2f6a0af8 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.1845493909135083 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0002689359 + - -1.154637392 + - -2.5e-09 + - - -1.0888252423 + - -0.3448967134 + - 0.0 + - - -0.7169224507 + - 0.9532303875 + - 0.0 + - - 0.7164210419 + - 0.9536294429 + - 0.0 + - - 1.0890230185 + - -0.344403055 + - 0.0 + - - -2.0433100034 + - -0.8404612695 + - 0.0 + - - -1.3742862615 + - 1.8056247681 + - 0.0 + - - 1.3735602203 + - 1.8062528917 + - 0.0 + - - 2.0437063521 + - -0.8396776267 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index f86a8e0e61..038e57a259 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.48935351603031 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7134656017 + - -0.1710442007 + - 0.0 + - - 0.6547465874 + - 0.3904911309 + - -0.0 + - - -0.6547484879 + - -0.3904964098 + - 0.0 + - - -1.7134625261 + - 0.1710489365 + - -0.0 + - - 0.5441106155 + - 1.4897644594 + - -0.0 + - - -0.5441238176 + - -1.4897706727 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index b6360952dc..9f2adc7299 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.672742794820955 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7067970477 + - 0.0733862933 + - 0.098963282 + - - -0.7067999582 + - 0.0734996458 + - -0.0988938241 + - - 1.1435156687 + - 0.3227092799 + - -0.7775707808 + - - 1.0545635656 + - -0.8366054923 + - 0.3787645264 + - - -1.0546094308 + - -0.836214572 + - -0.3796016385 + - - -1.1434494302 + - 0.3219092106 + - 0.7779216875 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 9a88bdea20..c505b39411 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.033512586184145 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1863163269 + - 0.2657922298 + - 0.0006742138 + - - 0.8585163558 + - 0.6944452672 + - -0.0014049962 + - - -0.1733046361 + - -0.1851669176 + - -0.0003628965 + - - 0.1695777586 + - -1.480636089 + - -0.0001403866 + - - -1.74875481 + - 0.3619944035 + - 0.000292062 + - - 2.6643784139 + - 0.5986272464 + - 0.8287961766 + - - 2.6669983125 + - 0.5994053221 + - -0.8255822899 + - - 0.6138798698 + - 1.6717261975 + - 0.0004531278 + - - -0.5663780322 + - -2.1613070886 + - 0.0003037572 + - - 1.1401531239 + - -1.7465704828 + - -0.0003682026 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index 1b47a69fad..15d520fed5 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.448872851904376 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5923984926 + - -0.024380524 + - 0.0688270747 + - - -0.735124387 + - 0.1512798258 + - -0.0221232974 + - - 1.0153268165 + - -0.9035355915 + - -0.194845481 + - - 1.1324290387 + - 0.7954297054 + - -0.1548115621 + - - -1.1486745946 + - -0.7801892265 + - 0.0227306018 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index 2c1f8fbfe7..dd41b1d50d 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p2 c-1 {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.1718492953924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117101151 + - -0.1397533404 + - 0.0 + - - -0.1113990397 + - 0.0172400302 + - -0.0 + - - -1.2298787004 + - 0.012222854 + - -0.0 + - - 1.5692361236 + - 0.7720331939 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index 4d0ebfb344..dc572cb397 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.304391237021925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0710595236 + - - 0.0 + - 0.0 + - -1.2080119006 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index ad19e85242..b035486e9b 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c0 {1,T} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.27915035051868 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 2.4769e-06 + - -0.4959063589 + - - -0.0 + - -1.0244e-06 + - 0.6483122641 + - - -0.0 + - -7.6906e-06 + - -1.5627476955 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 2f5c40b188..5a04dbd1cb 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.61051693242511 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0923622076 + - - 0.0 + - 0.0 + - -0.8312598688 + isotopes: + - 19 + - 1 + symbols: + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index 62d90f9f6a..e53c43becc 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p1 c-1 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.14834067694548 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -8.41134e-05 + - 0.7357997181 + - - 0.0 + - 0.0001561952 + - -0.4272179527 + - - -0.0 + - -0.0005886861 + - -1.4242726397 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index b8beb6db17..0061674a4c 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.884942456264827 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7075051338 + - -0.1127480467 + - -0.0597311666 + - - 0.7075051338 + - 0.1127480467 + - -0.0597311666 + - - -1.0147027503 + - 0.6289117891 + - 0.477849273 + - - 1.0147027503 + - -0.6289117891 + - 0.477849273 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index c1294404bf..d5455c234b 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.157806215462844 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1030486621 + - - -0.9654222015 + - -0.0 + - -0.8243890478 + - - 0.9654222015 + - 0.0 + - -0.8243890478 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 0534dea567..954113187b 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 O u0 p3 c-1 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.355294560159205 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1072197758 + - - 0.0 + - 0.0 + - -0.8577582061 + isotopes: + - 16 + - 1 + symbols: + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 36e34769d0..a69ad469b9 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.8589724126802 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1149895385 + - -0.0179666658 + - -0.0 + - - -0.1348758805 + - 0.4214282757 + - 0.0 + - - -1.1522067905 + - -0.1738060997 + - 0.0 + - - 1.1069932986 + - -0.9943875306 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index e7d8898a47..1fdf79cb06 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.652849662568096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1082169676 + - - 0.0 + - 0.0 + - -0.8657357406 + isotopes: + - 16 + - 1 + symbols: + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 4d1eca85b0..0bda63eb58 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.627273502056203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6829283215 + - -1.50732e-05 + - -0.1524625073 + - - 0.7182161335 + - 1.71124e-05 + - 0.1399041009 + - - -1.042798201 + - -0.8113202521 + - 0.3408828255 + - - -1.0428018053 + - 0.8113814084 + - 0.340730028 + - - 1.1203691891 + - -9.25432e-05 + - -0.7336081096 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index 394dc4b8c3..171f24e83f 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.770853178765882 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6818983997 + - -0.0270917972 + - 0.0510188203 + - - -0.6684498835 + - 0.1261120608 + - -0.0173938942 + - - 1.2381600256 + - 0.8852314293 + - -0.0815782817 + - - 1.1149271297 + - -0.9992505665 + - -0.1331047464 + - - -1.0968784858 + - -0.7323265657 + - 0.04772126 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index 34fcd3eed3..c4c5990af6 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.04964124669718 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7040430081 + - 0.2255010502 + - 0.0 + - - -0.5454750739 + - -0.1551391827 + - -0.0 + - - 1.2483106628 + - -0.7439862888 + - -0.0 + - - -1.1087681207 + - 0.6320934495 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index 05b8b9b688..4d94cc182c 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 170.00753987545644 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6230339425 + - -0.0337649067 + - -0.0 + - - -0.6094021341 + - 0.1306457625 + - -0.0 + - - 1.0676936318 + - -1.029567246 + - 0.0 + - - 1.2227694436 + - 0.8745376926 + - -0.0 + - - -1.1534496578 + - -0.6875471058 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index abb42db8f4..124f4cc299 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c+1 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 144.15349663473532 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1043463203 + - 0.111810805 + - 0.0 + - - -0.1109514145 + - -0.01009522 + - -0.0 + - - -1.2303854134 + - -0.0172775537 + - -0.0 + - - 1.6740212322 + - -0.6956946902 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index e73e4ddde2..3b33b5426d 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.70054573214278 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0843886344 + - 0.1180619174 + - -0.0 + - - -0.5918457557 + - -0.0084787924 + - -0.0 + - - 1.3862687711 + - -0.800355868 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index e383ddab77..7e84a53020 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.361278178940292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6900668133 + - 0.1201402477 + - -0.0 + - - -0.7171047545 + - -0.0157446558 + - 0.0 + - - 0.933408284 + - -0.8194200796 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 6163973532..dacf985660 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u0 p3 c-1 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.53327513342942 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7917354693 + - - 0.0 + - 0.0 + - -0.7037648616 + isotopes: + - 16 + - 19 + symbols: + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index 0a3c14d7a6..d67c0815b7 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u2 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.16964731705089 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1296151357 + - - 0.0 + - 0.0 + - -0.90730595 + isotopes: + - 14 + - 1 + symbols: + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index 4c85772032..2a79dd1c94 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.45641965047776 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6317504157 + - 0.1228336563 + - -0.0 + - - -0.5845546646 + - 0.1000737871 + - -0.0 + - - 1.4059020891 + - -0.6548223429 + - 0.0 + - - -1.104521931 + - -0.7826961045 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index 49f9a14d5f..d32a80b043 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.8981571260139186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2695768858 + - -0.6763774882 + - -1.8336e-06 + - - 6.12e-08 + - 0.1251782042 + - -9.3484e-06 + - - -6.8987e-06 + - 1.4523625993 + - -1.517e-07 + - - -1.2695703268 + - -0.6763881262 + - 1.9974e-06 + - - 1.3128250555 + - -1.3286692718 + - -0.876086718 + - - 1.314506396 + - -1.3257331295 + - 0.8781902795 + - - 2.1505532613 + - -0.0362567623 + - -0.0018831419 + - - -0.9246552818 + - 2.0163467271 + - 0.0001800235 + - - 0.9246340063 + - 2.0163589891 + - -0.0001620549 + - - -2.150551245 + - -0.0362731163 + - 0.0015586903 + - - -1.3143518578 + - -1.3259962469 + - -0.8780096912 + - - -1.3129586631 + - -1.3284283242 + - 0.8762686304 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 816379f411..b45cebb224 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.604316798665486 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1577693359 + - -0.1238307159 + - 0.0 + - - -0.044812105 + - 0.0175475058 + - -0.0 + - - -1.2061907506 + - 0.0154433113 + - 0.0 + - - 1.8140132832 + - 0.6379834857 + - -0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index 9b2e05c544..03e3ca6f91 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {2,T} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.88232425235198 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -8.37013e-05 + - 1.1723919822 + - - 0.0 + - 8.50498e-05 + - 0.0219533991 + - - -0.0 + - -2.87182e-05 + - -1.1777193566 + - - 0.0 + - 0.0001366049 + - 2.2337291662 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index efae551142..371b03e37f 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.559515916593924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.646302204 + - -1.3956354157 + - 4.93628e-05 + - - -0.5175141763 + - 0.099892497 + - 2.36944e-05 + - - -1.5830743665 + - 0.899417151 + - -7.91872e-05 + - - 0.8312778125 + - 0.684411271 + - 0.0001097763 + - - 1.9670214037 + - -0.0055668525 + - -8.80857e-05 + - - -1.6930575423 + - -1.6946214471 + - -0.000173875 + - - -0.1636643346 + - -1.8286231476 + - -0.8786732674 + - - -0.1640599076 + - -1.8285259995 + - 0.8790396278 + - - -2.589760542 + - 0.5013709482 + - -0.0001754992 + - - -1.4740115877 + - 1.9771740295 + - -8.01944e-05 + - - 0.870493071 + - 1.7696591372 + - 0.0003259513 + - - 1.9807544944 + - -1.0883042076 + - -0.0003212893 + - - 2.9248555325 + - 0.4967587825 + - -3.48183e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index 49936016b8..b0673cf6ce 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.742294868727651 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.2058575763 + - - 0.0 + - 0.0 + - -0.1030918521 + - - 0.0 + - 0.0 + - -1.2599815853 + - - 0.9409077998 + - 0.0 + - 1.7316312006 + - - -0.9409077998 + - 1.805e-07 + - 1.7316312006 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index 9544857221..1da748f374 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.01015784844229 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1872042064 + - -0.5892222772 + - 0.0 + - - 1.2187839119 + - 0.0225855867 + - 0.0 + - - 5.331e-07 + - 0.8363610345 + - 0.0 + - - -1.2188047289 + - 0.0226210074 + - 0.0 + - - -2.1871918639 + - -0.5892391174 + - 0.0 + - - 1.68374e-05 + - 1.4799133529 + - -0.8807529167 + - - 1.68374e-05 + - 1.4799133529 + - 0.8807529167 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index 58a14f3654..f1a33c53ea 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.52672258675035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3388410666 + - 0.0 + - 0.9799468426 + - - 1.1765606731 + - 0.0 + - 0.302415749 + - - 1.2082537354 + - 0.0 + - -1.0780435511 + - - 0.0 + - 0.0 + - -1.7601344244 + - - -1.2082537354 + - -1.72e-08 + - -1.0780435511 + - - -1.1765606731 + - -6.45e-08 + - 0.302415749 + - - -2.3388410666 + - 3.75e-08 + - 0.9799468426 + - - 0.0 + - 0.0 + - 1.0254841168 + - - 2.1577895972 + - 0.0 + - -1.5936852714 + - - 0.0 + - 0.0 + - -2.8419816317 + - - -2.1577895972 + - 7.85e-08 + - -1.5936852714 + - - 0.0 + - 0.0 + - 2.105738663 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index 17bca867ed..3b31c7c2b5 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.332365649036255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.5777e-05 + - 2.2429e-06 + - 1.25003e-05 + - - -0.2144461387 + - -0.8913654053 + - -0.5856307938 + - - -0.5317227304 + - -0.0523123193 + - 0.9476202669 + - - 1.070011562 + - 0.0622894796 + - 0.1871896801 + - - -0.324057355 + - 0.8813747877 + - -0.5492541546 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index b869f8d2be..8c98002e96 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.1567783449532705 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1495351868 + - -0.0198500478 + - 3.9787e-06 + - - -0.6592572478 + - 0.0866795386 + - 1.0498e-06 + - - 1.5171529942 + - -0.5205443126 + - 0.8917568973 + - - 1.5170887799 + - -0.5212561638 + - -0.891374127 + - - 1.5172108505 + - 1.0043411913 + - -0.0004283536 + - - -0.9005477806 + - -1.2303130457 + - 4.914e-06 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 859f6b4735..7b039f3ce2 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.79232620304799 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.61274e-05 + - 1.82073e-05 + - -0.1484052646 + - - 0.344760323 + - -0.9545212294 + - 0.2967708666 + - - -0.9991067171 + - 0.1787229703 + - 0.2968440109 + - - 0.6544431582 + - 0.7756890156 + - 0.2968167098 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index 7c27710a86..481f283fff 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.21764250531558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5841160363 + - -0.0289243928 + - 0.0 + - - -0.6643464052 + - 0.1546970861 + - -1.5e-09 + - - 1.2439644037 + - 0.8372937182 + - 0.0 + - - 1.0640097685 + - -1.0110226802 + - 0.0 + - - -1.1622455536 + - -0.7356042841 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 97c82b79a1..fedc43ec4b 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.63581200615663 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6645920876 + - -0.0203784853 + - 8.151e-07 + - - -0.7468365293 + - 0.1223609799 + - 1.2417e-06 + - - 1.0241890919 + - -0.5439739355 + - 0.8902419114 + - - 1.0839109172 + - 0.9834889437 + - -0.0002060557 + - - 1.0241493608 + - -0.5443176426 + - -0.8900523883 + - - -1.1451096614 + - -0.7518142932 + - 1.7079e-06 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index 240d11c2bc..f5ac29c414 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.51391377941578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5455214909 + - -2.676e-06 + - 1.9934e-06 + - - 0.7952412615 + - 1.7818e-05 + - -1.35605e-05 + - - -1.0295882052 + - -0.6658617435 + - -0.7748761538 + - - -1.0297854046 + - 1.0040287138 + - -0.1890695115 + - - -1.0294275369 + - -0.3382934586 + - 0.9640421892 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index f0c8523df9..983e1f36ec 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.212048542825975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5739933176 + - -1.14398e-05 + - -0.0133677092 + - - 0.7894550931 + - -5.3756e-06 + - -0.0072625702 + - - -1.0010866888 + - -0.9074666013 + - -0.4563258459 + - - -0.8695627643 + - 0.0004269137 + - 1.0516133539 + - - -1.0010313862 + - 0.9071513312 + - -0.4569806914 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 53cce0235d..d0bb807bc2 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.586389239285104 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1413370088 + - -0.6400672172 + - 0.0960228834 + - - 1.2380748635 + - 0.055083936 + - -0.033961046 + - - 0.0602528856 + - 0.9333095461 + - -0.2072852861 + - - -1.0790580166 + - 0.4369205845 + - 0.4324915834 + - - -1.5475586055 + - -0.775530866 + - -0.1353451042 + - - -0.103088903 + - 1.0677524197 + - -1.2834884811 + - - 0.2855879996 + - 1.9041570529 + - 0.2311440801 + - - -1.7913165425 + - -0.6409077683 + - -1.1946662047 + - - -2.4464086661 + - -1.0496069554 + - 0.4095966877 + - - -0.8062836787 + - -1.5734646015 + - -0.0351303157 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 47be618f6c..9ac582d3c4 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.84163223006981 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6349415293 + - -1.8e-08 + - -2.7967e-05 + - - -0.7519099532 + - 2.68e-08 + - -2.6113e-06 + - - 0.9858792446 + - 0.8932867424 + - -0.5153967786 + - - 0.9857823266 + - -0.0001216023 + - 1.0311953487 + - - 0.9858788317 + - -0.8931652728 + - -0.5156072669 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index 218540ea87..6ad5f76ad2 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.00417516095622 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3547645253 + - -0.4009203287 + - 6.524e-07 + - - 0.4736214814 + - 0.732551372 + - -1.34076e-05 + - - -0.8267921295 + - 0.4324993797 + - 1.91618e-05 + - - -1.2841556715 + - -0.6744123649 + - -1.17146e-05 + - - 1.1859780554 + - -1.0105552233 + - -0.8855957171 + - - 2.3596371086 + - 0.0083987989 + - -0.0014519134 + - - 1.187938398 + - -1.0089458236 + - 0.8870866614 + - - -1.417114416 + - 1.3565158858 + - 4.30619e-05 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index e3ddc8594b..9edada8331 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.150168295901082 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1205607674 + - -0.2235110839 + - -0.0217779293 + - - -0.0232868127 + - 0.6058374045 + - 0.0196519981 + - - -1.1528679801 + - -0.2709957902 + - 0.1015696084 + - - 1.9653913881 + - 0.4643050459 + - -0.0251862182 + - - 1.135238238 + - -0.8357771916 + - -0.9265516916 + - - 1.1680016381 + - -0.8640358105 + - 0.8603009227 + - - -1.5827575261 + - -0.1021584549 + - -0.7476682889 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index e33bdee031..c4d4b56833 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {5,S} 8 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.39798463344954 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4466473529 + - -1.2377706363 + - -1.39574e-05 + - - -0.6097063702 + - -0.0466539593 + - -5.2292e-06 + - - -1.6257953575 + - 0.5789865278 + - 2.81526e-05 + - - 0.5246649707 + - 0.7534088251 + - -4.50397e-05 + - - 1.7479816107 + - 0.0038467002 + - 2.68093e-05 + - - 1.8245118474 + - -0.6135248515 + - 0.8919082928 + - - 1.8243230876 + - -0.6140388883 + - -0.8915100734 + - - 2.5134419091 + - 0.7740635207 + - -0.0002757142 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index 9dc3c7f297..b4f896b2e9 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.69115343353749 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6293830052 + - -0.1346781787 + - -2.41209e-05 + - - 0.3531812208 + - 0.5101402571 + - 2.57007e-05 + - - -0.6715390557 + - -0.434849917 + - 4.09795e-05 + - - -1.7177774441 + - 0.0801356292 + - -3.6362e-05 + - - 2.1723924159 + - 0.172073947 + - -0.8916942377 + - - 1.4957708752 + - -1.2158351894 + - 0.0009376955 + - - 2.1730818543 + - 0.1735726436 + - 0.890699702 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index 0a54b665b2..b52b320c87 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.15672775032946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9770280044 + - -0.7223124014 + - -0.135842628 + - - 1.3221841472 + - 0.6026636666 + - 0.2332228384 + - - -0.1048992495 + - 0.7068244277 + - -0.2611389129 + - - -0.8835961218 + - -0.2932904222 + - 0.3627583518 + - - -2.2214482476 + - -0.2701841236 + - -0.0703724933 + - - 1.4220562935 + - -1.5571157445 + - 0.2902567689 + - - 2.0022058141 + - -0.8547986892 + - -1.2200519199 + - - 3.0027355027 + - -0.7714882656 + - 0.2309634533 + - - 1.3235242468 + - 0.735236268 + - 1.3180446639 + - - 1.888719434 + - 1.4364567078 + - -0.1896169141 + - - -0.5223130513 + - 1.6976312393 + - -0.0339989316 + - - -0.1401750859 + - 0.5754331193 + - -1.3535020961 + - - -2.7524677206 + - -1.0612556925 + - 0.4548720994 + - - -2.2942364801 + - -0.4469795678 + - -1.1505736161 + - - -2.6984679053 + - 0.6912545866 + - 0.1563268528 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 470cc23f3b..9bb1ebf10a 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.99270483819474 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.3476e-06 + - -5.65681e-05 + - 0.0 + - - -0.9473546937 + - -0.5139237509 + - 0.0 + - - 0.0283042205 + - 1.0771798891 + - 0.0 + - - 0.9190645586 + - -0.5629167295 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index 3fdea90c89..3671474700 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.73295886906751 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6104612109 + - -0.0161605303 + - 5.107e-07 + - - -0.8121890396 + - 0.1433369302 + - 1.784e-06 + - - 1.0717145299 + - -0.5431806777 + - -0.8821161383 + - - 1.09692835 + - 0.9750323992 + - -0.0001563646 + - - 1.0717607294 + - -0.5429216648 + - 0.8822517629 + - - -1.2178475973 + - -0.795325386 + - 5.1877e-06 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index 3c401fa2e4..19cd98c364 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.842755962704096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6258391663 + - -0.0124440418 + - 4.88052e-05 + - - -0.7988418585 + - 0.1529064409 + - 2.10664e-05 + - - 0.961010315 + - -0.5817892712 + - -0.8778619313 + - - 1.1257181275 + - 0.9548124857 + - 0.0018531399 + - - 0.9610689062 + - -0.5853557602 + - 0.8755690194 + - - -1.2109393369 + - -0.7833482894 + - -5.237e-07 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 85f67a9937..599dc05231 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.812463006598237 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7060102127 + - -5.297e-07 + - 0.0177552676 + - - 0.7482210375 + - -2.947e-07 + - -0.1211063759 + - - -1.115235154 + - 0.8767778765 + - -0.4838896748 + - - -1.0714174799 + - -6.5448e-05 + - 1.0513726399 + - - -1.1152498236 + - -0.8767056043 + - -0.48400599 + - - 1.1502074588 + - 0.8121580617 + - 0.3288693399 + - - 1.1502090122 + - -0.8121596449 + - 0.3288667109 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index 90252abb9c..cc5272250d 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.673920748525607 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2149825493 + - -3.9001e-06 + - 0.0449957477 + - - -0.7527550034 + - -2.36449e-05 + - -0.3649498427 + - - 0.0530635726 + - -1.1870921926 + - 0.163846212 + - - 1.5202612844 + - -0.7754637341 + - -0.0312441694 + - - 1.5202789812 + - 0.7754584979 + - -0.0311073733 + - - 0.0530408466 + - 1.1871116832 + - 0.1637390951 + - - -2.7359206986 + - 0.8819808428 + - -0.3323101927 + - - -2.3039652764 + - -0.0002606481 + - 1.1348041564 + - - -2.7360771213 + - -0.8817108425 + - -0.3327405775 + - - -0.6853160276 + - -7.36855e-05 + - -1.4605041046 + - - -0.1698031068 + - -1.3103085757 + - 1.2292419689 + - - -0.1962120258 + - -2.1275470851 + - -0.3302936617 + - - 2.1652474348 + - -1.1882483998 + - 0.7443990878 + - - 1.894687396 + - -1.1534533076 + - -0.9839240586 + - - 1.8949716323 + - 1.1536191647 + - -0.9836119547 + - - 2.1650781632 + - 1.1880731941 + - 0.7447823098 + - - -0.1699571138 + - 1.3105334246 + - 1.2290819417 + - - -0.1961760486 + - 2.1274756617 + - -0.3306029314 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index beef08debf..757e7e035d 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -107.24793750015988 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5047153108 + - - -1.1015957955 + - 1.7e-09 + - -0.2907624355 + - - 1.1015957955 + - -1.7e-09 + - -0.2907624355 + - - 0.0 + - -0.9112486746 + - 1.1027159012 + - - 2.44e-08 + - 0.9112486746 + - 1.1027159012 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index be5d3f4f8a..155bda74b5 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 92.91387163765727 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1001940936 + - - -0.9992055561 + - -0.0 + - -0.3005822808 + - - 0.9992055561 + - 0.0 + - -0.3005822808 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index 9ef31fb0b1..71cc4eea4e 100644 --- a/input/reference_sets/main/Methyleneamidogen anion.yml +++ b/input/reference_sets/main/Methyleneamidogen anion.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.04003121723741 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4878159788 + - - 0.0 + - 0.0 + - -0.749273603 + - - 0.9273314686 + - -0.0 + - 1.1590086897 + - - -0.9273314686 + - 0.0 + - 1.1590086897 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index fa76c02a7a..013d4dc5df 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.573325022744974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5007246046 + - - 0.0 + - 0.0 + - -0.7349428539 + - - 0.937474576 + - -0.0 + - 1.0701264898 + - - -0.937474576 + - 0.0 + - 1.0701264898 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 5cc26ee19a..dabccd2914 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.04979660819748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1600067534 + - - 0.0 + - 0.0 + - -0.9600405206 + isotopes: + - 12 + - 1 + symbols: + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index 4ab335146f..27ffc0d8c8 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 260.4419994616076 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.53306e-05 + - -8.41919e-05 + - 0.0 + - - 0.0764720219 + - 1.0875135388 + - 0.0 + - - -0.9805217919 + - -0.4773506151 + - 0.0 + - - 0.9041417539 + - -0.6096577721 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index cdc7d44525..0aa9aa0bc1 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.054524648404453 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0390685402 + - -0.2189543143 + - -3.66e-08 + - - -0.0628510854 + - 0.6097213119 + - 3.653e-07 + - - -1.2237163405 + - -0.2781719131 + - -4.49e-08 + - - 1.0573787121 + - -0.8747058337 + - -0.8876988219 + - - 1.9433531315 + - 0.4107253025 + - -1.48787e-05 + - - 1.0573963223 + - -0.8746887729 + - 0.8877113565 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index 09e88720f6..2b28c04e0e 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.597978983206469 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0856953681 + - -0.1816616203 + - -1.2881e-06 + - - -0.1589513623 + - 0.5428342703 + - 2.3287e-06 + - - -1.1728922502 + - -0.2788524566 + - 3.761e-07 + - - 1.1370956855 + - -0.797653417 + - 0.8950223507 + - - 1.1367337814 + - -0.7982449144 + - -0.8946345983 + - - 1.8667472251 + - 0.5740135436 + - -0.0004016624 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 0de305fa8d..0b03dd1194 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.55817782497531 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7666426522 + - -0.2953445567 + - 0.1777647395 + - - -0.507583215 + - 0.1612890448 + - -0.5078972492 + - - 1.077027075 + - -0.526423158 + - 0.0559445519 + - - 0.3782604217 + - 1.1430786963 + - 0.1534994037 + - - -1.6055048746 + - -0.3710270178 + - 1.2533252076 + - - -2.5757531525 + - 0.4154375044 + - -0.0071465466 + - - -2.0819716418 + - -1.2717526136 + - -0.189265783 + - - -0.5692535249 + - 0.2384086667 + - -1.5874799894 + - - 0.8736348352 + - 1.888747336 + - -0.4536141587 + - - 0.1022078324 + - 1.4688175462 + - 1.1488670766 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index 417e2e2a1b..b104827e1a 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.68791508940241 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0890928764 + - 0.6135054243 + - -0.0 + - - -6.7373e-06 + - 5.03678e-05 + - 0.0 + - - -1.0759605852 + - 0.6362404292 + - 0.0 + - - -0.0131263961 + - -1.2497899252 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index 25414850e4..27d57297e8 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,S} {3,D} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.419997293764215 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.107212639 + - 0.5659242938 + - 0.0 + - - -0.1428426874 + - -0.0354833901 + - 2.3e-09 + - - -0.1434020989 + - -1.2397422511 + - 0.0 + - - -1.053236686 + - 0.728858492 + - 0.0 + - - 1.7153079783 + - -0.1919405469 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index 40d97febdb..35b6cd2912 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u1 p1 c0 {2,D} 2 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.478157585811214 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6088353476 + - - 0.0 + - 0.0 + - -0.5327309291 + isotopes: + - 14 + - 16 + symbols: + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index 602e73550b..fadfa95f3f 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u1 p0 c0 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 107.02041969290877 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6239793759 + - - 0.0 + - 0.0 + - -0.5348394651 + isotopes: + - 12 + - 14 + symbols: + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 62d2397c8d..202b825a8d 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.223485043075044 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4576080186 + - - -1.0613247735 + - -0.0 + - -0.2002035081 + - - 1.0613247735 + - 0.0 + - -0.2002035081 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 87000f5129..4f3e770cb6 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.079645689836077 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2764982757 + - -1.075791438 + - -9.8422e-05 + - - 1.714140828 + - 1.956e-07 + - 3.19e-08 + - - 2.2765034941 + - 1.0757894262 + - 9.82568e-05 + - - 0.2372647081 + - 1.639e-07 + - 1.661e-07 + - - -0.4254927241 + - -1.2135004228 + - 3.62723e-05 + - - -1.8110158333 + - -1.2050692206 + - 4.01447e-05 + - - -2.5006827991 + - 9.928e-07 + - -5.84e-08 + - - -1.8110156675 + - 1.2050703363 + - -4.01617e-05 + - - -0.4254922512 + - 1.2135010756 + - -3.60738e-05 + - - 0.141833995 + - -2.1319050234 + - 6.27994e-05 + - - -2.3525440023 + - -2.1412599478 + - 7.39624e-05 + - - -3.5829800057 + - 1.541e-07 + - -2.775e-07 + - - -2.3525439976 + - 2.141260652 + - -7.43196e-05 + - - 0.1418414585 + - 2.1319013381 + - -6.28015e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index 5e2c2c61b7..b6278933a6 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.237423210175312 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3206131058 + - - -1.0919743092 + - -0.0 + - -0.1402682338 + - - 1.0919743092 + - 0.0 + - -0.1402682338 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 5580056c38..9ba84626ff 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.972144085253332 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.317777914 + - 0.0003044586 + - -0.0034605072 + - - 0.1722086368 + - 6.233e-07 + - -0.0089350052 + - - 0.7273020422 + - 1.0779285406 + - 0.0023153957 + - - 0.7266853402 + - -1.0782487517 + - 0.0023148665 + - - -1.6542726228 + - -0.9025252683 + - -0.4994101619 + - - -1.6224110331 + - -0.0025367472 + - 1.040362711 + - - -1.6540083768 + - 0.9057925898 + - -0.494686567 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index a502d20b0f..f5caf38516 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p0 c+1 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 231.11046492436208 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.3e-09 + - -1.1113887148 + - - 0.0 + - -1.44e-08 + - 2.2e-09 + - - 0.0 + - 6.3e-09 + - 1.1113887129 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index 7d7525594c..ddf6765df5 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.545298936774127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6562271065 + - -1.0171246451 + - 0.0 + - - -0.065232113 + - -0.0001122266 + - 0.0 + - - 0.6560025679 + - 1.0173052856 + - -0.0 + - - -1.2551515756 + - -8.24422e-05 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index f0c2a6cf1b..1780dfcb78 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.130882750238811 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0511932749 + - -0.0615396122 + - -0.0 + - - -0.8002697321 + - 0.5268089954 + - 0.0 + - - -1.5335496935 + - -0.330186195 + - -0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index 68905e3f92..a82cf0cfbd 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.927936381894195 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5576985092 + - 0.1576390138 + - -0.0 + - - -0.619966207 + - -0.0410015939 + - -0.0 + - - 1.0558400917 + - -0.7754603451 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index fb9cd13b68..b30451d057 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p1 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.150321417257278 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1621894841 + - -0.5191791209 + - -0.0 + - - -1.0470027353 + - 0.254871325 + - 0.0 + - - 1.0750223891 + - 0.0700300092 + - -0.0 + - - 0.911169158 + - 1.0350431734 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index d5bc927262..ace3b82bc4 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p0 c+1 {1,D} {3,D} 3 N u0 p2 c-1 {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.57705142780294 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -3.74502e-05 + - 1.1902010872 + - - -0.0 + - 7.27488e-05 + - 0.0753845873 + - - 0.0 + - -3.08862e-05 + - -1.1073874651 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index 2e89a95fc5..5362f4be39 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.360859424890677 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5385433221 + - -0.0260916563 + - -4.0e-10 + - - 0.7309499368 + - 0.0064543392 + - 8.0e-10 + - - -1.0388981146 + - 0.0655034401 + - -0.87583556 + - - -1.0388981146 + - 0.0655034401 + - 0.87583556 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index f55c3cd786..f57fa1395a 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.453373616303317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2470305305 + - -1.3433e-06 + - -3.0e-10 + - - -0.5837965152 + - -1.23e-08 + - 0.0 + - - -1.0695559014 + - 1.0807150106 + - -1.4e-09 + - - -1.0695620252 + - -1.0807121452 + - -1.4e-09 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 4d9443a112..2e8303decc 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 S u0 p2 c0 {6,S} {8,S} 8 S u0 p2 c0 {1,S} {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.934520976712275 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1860568416 + - -0.8086952063 + - 0.5019390409 + - - 2.1201115103 + - 0.9761449149 + - -0.5019473414 + - - 0.8086596935 + - 2.1859886896 + - 0.5020162627 + - - -0.976105749 + - 2.1200602739 + - -0.5020078637 + - - -2.1860568416 + - 0.8086952063 + - 0.5019390409 + - - -2.1201115103 + - -0.9761449149 + - -0.5019473414 + - - -0.8086596935 + - -2.1859886896 + - 0.5020162627 + - - 0.976105749 + - -2.1200602739 + - -0.5020078637 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index e3aee9478c..43b191b3a2 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.1040856929722 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3440798952 + - 0.0 + - 1.7018265093 + - - 0.6924921461 + - 0.0 + - 0.5303488013 + - - 1.392998352 + - 0.0 + - -0.6571908725 + - - 0.6933054141 + - 0.0 + - -1.85652283 + - - -0.6933054141 + - -5.15e-08 + - -1.85652283 + - - -1.392998352 + - -3.87e-08 + - -0.6571908725 + - - -0.6924921461 + - 4.63e-08 + - 0.5303488013 + - - -1.3440798952 + - 4.48e-08 + - 1.7018265093 + - - 2.4741830628 + - 0.0 + - -0.625387434 + - - 1.2376538959 + - 0.0 + - -2.7908341616 + - - -1.2376538959 + - -1.812e-07 + - -2.7908341616 + - - -2.4741830628 + - -6.81e-08 + - -0.625387434 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index b423d29171..01fa711fc8 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.435481462067024 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0004859948 + - -1.0658690108 + - 0.0027792537 + - - -1.0338772476 + - -0.0620029019 + - -0.0014942308 + - - -0.0005547527 + - 1.0736363428 + - 0.0014489655 + - - 1.0338721637 + - -0.0609971266 + - -0.0014801832 + - - -1.6584435537 + - -0.1325182408 + - -0.8943591494 + - - -1.6658328674 + - -0.1322079221 + - 0.8860720344 + - - -0.0008644458 + - 1.6978699836 + - 0.8914432737 + - - -0.0008557611 + - 1.704645895 + - -0.8837335061 + - - 1.6658835591 + - -0.1305873447 + - 0.8860948118 + - - 1.6585187734 + - -0.1309048625 + - -0.8943367171 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index a9493f2ea3..97cdb88ac0 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.673870662590826 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.730794103 + - -0.3731647794 + - -3.3909e-05 + - - 4.6298e-06 + - 0.8477473981 + - 2.4399e-06 + - - -0.7308422162 + - -0.3731304686 + - 1.41581e-05 + - - 1.263924835 + - -0.5909209254 + - 0.9186874998 + - - 1.2638641407 + - -0.590902418 + - -0.9187949608 + - - -1.263922741 + - -0.5908615684 + - 0.9187706675 + - - -1.2639829419 + - -0.590843101 + - -0.9187117593 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index 1b25731f83..3c8325c70b 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.718823092031975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2556806851 + - -0.1315074788 + - 0.0 + - - -0.0226417922 + - 0.036177769 + - 0.0 + - - -1.1892079766 + - 0.0081051622 + - 0.0 + - - 2.1154304553 + - 0.5071369609 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index 79408f9612..17813fe2a7 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c+1 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 198.11648515995807 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.4905e-06 + - 0.0 + - 0.5137366825 + - - 3.5531e-06 + - 0.0 + - -0.5866090001 + - - 2.85186e-05 + - 0.0 + - 1.6104519057 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 1165009839..cde2cdea2a 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.48530520785368 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.7996e-06 + - 5.84926e-05 + - -0.0755541902 + - - -0.0355211666 + - -0.9398575064 + - 0.2013856593 + - - 0.831957985 + - 0.4389616179 + - 0.2015288096 + - - -0.7964832154 + - 0.5004279478 + - 0.201519053 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index e69be6d01e..bec606c84d 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.27402460176336 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0874693878 + - -0.0 + - 0.2642897805 + - - 0.0 + - 0.0 + - -0.5946520242 + - - -1.0874693878 + - 0.0 + - 0.2642897805 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index 3889f09f2e..a2cabc39df 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p1 c+1 {1,S} {3,D} 3 O u0 p2 c0 {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.96105343436039 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0616830383 + - 0.0 + - 0.2136329769 + - - 0.0 + - 0.0 + - -0.4272659099 + - - -1.0616830383 + - -0.0 + - 0.2136329769 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index 23616588ee..f735f3cf40 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.0657758151188905 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4964319122 + - -0.3121305488 + - -0.1228842213 + - - 0.480942692 + - 0.6497705395 + - 0.0275530788 + - - -1.0289555855 + - -0.1253069115 + - -0.0019372012 + - - 1.6732481184 + - -0.5709024304 + - 0.7955815606 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 7f972a7f43..ee864b3f04 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p1 c0 {1,S} {3,D} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.3554845567579803 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2773363026 + - -0.4680932102 + - 6.041e-07 + - - 0.5288525832 + - 0.7284056088 + - -3.543e-07 + - - -0.8214186071 + - 0.540525219 + - 1.02e-07 + - - -1.1587553327 + - -0.5895700895 + - 1.836e-07 + - - 0.5704618252 + - -1.1496150053 + - -4.1811e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index bf5b97dbe9..45794657e6 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.723172910716386 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1695986437 + - -0.7496438262 + - 0.0 + - - 1.1917768719 + - 0.6456804425 + - 0.0 + - - 9.59072e-05 + - 1.3622731018 + - 0.0 + - - -1.1916771449 + - 0.6458410593 + - 0.0 + - - -1.1697120074 + - -0.7494863042 + - 0.0 + - - -0.0001077826 + - -1.541252139 + - 0.0 + - - 2.1441656327 + - -1.2451496913 + - 0.0 + - - 2.1410308434 + - 1.1804103277 + - 0.0 + - - 0.0001645544 + - 2.4484165875 + - 0.0 + - - -2.1408576676 + - 1.1806962417 + - 0.0 + - - -2.1443502904 + - -1.244847471 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 75c3ba021d..f21bbd77a8 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.850584055627337 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8462532073 + - 0.0291754429 + - 6.701e-07 + - - 1.1240013283 + - 1.2124123142 + - -8.27e-08 + - - -0.26341338 + - 1.1912114243 + - -8.763e-07 + - - -0.9321934797 + - -0.0257161683 + - -6.145e-07 + - - -0.2182050337 + - -1.2170505364 + - -4.613e-07 + - - 1.1659317156 + - -1.1821886083 + - 1.545e-07 + - - -2.2953762749 + - -0.1109780771 + - -7.582e-07 + - - 2.9277263605 + - 0.049120721 + - 1.661e-06 + - - 1.6403008579 + - 2.1638362307 + - -1.31e-07 + - - -0.8264592181 + - 2.1182583533 + - -2.1885e-06 + - - -0.7608159304 + - -2.1528654961 + - -4.88e-08 + - - 1.7195227968 + - -2.1124544816 + - 8.433e-07 + - - -2.6715108139 + - 0.7748660786 + - 1.31908e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index 49bd25fb84..07e4093059 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.713335378065103 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8199082435 + - 3.3014e-06 + - 0.0 + - - 1.0942295132 + - 1.1930062922 + - 0.0 + - - -0.2862860716 + - 1.2056686253 + - 0.0 + - - -1.0713479953 + - -1.2124e-06 + - 0.0 + - - -0.2862788624 + - -1.2056675295 + - 0.0 + - - 1.0942360746 + - -1.1930053337 + - 0.0 + - - -2.3362615933 + - -4.0007e-06 + - 0.0 + - - 2.9035806607 + - 6.3978e-06 + - 0.0 + - - 1.629284426 + - 2.1402567066 + - 0.0 + - - -0.8294225548 + - 2.145642044 + - 0.0 + - - -0.8294107019 + - -2.1456442555 + - 0.0 + - - 1.6292955038 + - -2.1402537477 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 681e696bba..bde5b9533d 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -14,6 +14,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.336902685022256 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7718368497 + - 4.0376e-06 + - 0.0 + - - 1.0795044982 + - 1.220280654 + - 0.0 + - - -0.2877451221 + - 1.2360571833 + - 0.0 + - - -1.042475229 + - -2.4254e-06 + - 0.0 + - - -0.2877374994 + - -1.2360575654 + - 0.0 + - - 1.0795119326 + - -1.2202781871 + - 0.0 + - - -2.2869004498 + - -3.5758e-06 + - 0.0 + - - 2.8540327634 + - 7.025e-06 + - 0.0 + - - 1.6367741768 + - 2.1481176374 + - 0.0 + - - -0.8548899455 + - 2.1573820474 + - 0.0 + - - -0.8548741778 + - -2.1573884249 + - 0.0 + - - 1.6367882016 + - -2.148111861 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 7a6d815818..376be7d932 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -13,6 +13,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 85.91859066055727 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2201485883 + - -0.7674131287 + - 0.0 + - - 1.2069825322 + - 0.6277344084 + - 0.0 + - - 2.4599e-06 + - 1.3152130691 + - 0.0 + - - -1.2069753175 + - 0.627744368 + - 0.0 + - - -1.2201563678 + - -0.7674063133 + - 0.0 + - - -3.4533e-06 + - -1.3870276701 + - 0.0 + - - 2.1517302444 + - -1.3183674021 + - 0.0 + - - 2.1427253604 + - 1.1730684367 + - 0.0 + - - 1.02157e-05 + - 2.3975111162 + - 0.0 + - - -2.1427154102 + - 1.1730767238 + - 0.0 + - - -2.1517410611 + - -1.3183572751 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 9f88760112..36ec5d5380 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.24762323715381 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2435911071 + - 0.2647401477 + - 0.0357037926 + - - 1.345359762 + - 1.3217762898 + - -0.0450160732 + - - -0.0166634151 + - 1.0797690414 + - -0.0939107338 + - - -0.5103139181 + - -0.2247692826 + - -0.0575872232 + - - 0.4016955426 + - -1.2758981961 + - 0.011314102 + - - 1.7670826249 + - -1.0364782868 + - 0.0614511684 + - - -1.9527348908 + - -0.5299531981 + - -0.0909183406 + - - -2.9457849833 + - 0.3288396779 + - 0.1049750033 + - - 3.3081393121 + - 0.4571461985 + - 0.0713187652 + - - 1.7111072901 + - 2.3402573558 + - -0.0771169898 + - - -0.7024530704 + - 1.9132807784 + - -0.1742647597 + - - 0.0314397725 + - -2.2944408091 + - 0.0310480451 + - - 2.4581995397 + - -1.8675480527 + - 0.1186326295 + - - -2.1964778736 + - -1.5711854369 + - -0.2809881594 + - - -3.9762137711 + - 0.0036166889 + - 0.0613220399 + - - -2.772179766 + - 1.3750076693 + - 0.3239317675 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 7826955955..63558e2d56 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 276.5757977850355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2684697547 + - -0.8166405487 + - 0.0 + - - 1.2082938953 + - 0.606806686 + - 0.0 + - - 0.0001246194 + - 1.2879981232 + - 0.0 + - - -1.2081411516 + - 0.6069423087 + - 0.0 + - - -1.2686712384 + - -0.81638491 + - 0.0 + - - -0.0001098223 + - -1.1703545972 + - 0.0 + - - 2.1768127853 + - -1.4000517554 + - 0.0 + - - 2.1619751194 + - 1.1202038169 + - 0.0 + - - 0.0002225586 + - 2.3687399523 + - 0.0 + - - -2.1616843109 + - 1.1205574735 + - 0.0 + - - -2.1771224937 + - -1.3996518591 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 5092878fd4..4cc81e3822 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.93734161842381 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4942050495 + - - 0.0 + - 0.0 + - 1.6669154048 + - - -1.4438618007 + - 0.0 + - -0.4794285066 + - - 1.4438618007 + - -0.0 + - -0.4794285066 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index de6d0a9d1b..b22f8ba73e 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.77251181535774 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3721363542 + - -0.0603466099 + - 0.3174299591 + - - 0.7984966823 + - 1.1727280501 + - -0.2078613218 + - - -0.6554668686 + - 1.2856223671 + - 0.2285603277 + - - -1.4468333625 + - 0.0636276609 + - -0.2330456058 + - - -0.7663448384 + - -1.2231107551 + - 0.2285739461 + - - 0.6924904132 + - -1.23828141 + - -0.207683072 + - - 2.3605875228 + - -0.1035411985 + - 0.1085573812 + - - 0.8411298902 + - 1.2078259287 + - -1.3109162502 + - - 1.3775086413 + - 2.0166898708 + - 0.170490739 + - - -1.0932905404 + - 2.2019161092 + - -0.173542206 + - - -0.6877297478 + - 1.3542822826 + - 1.3196013811 + - - -2.4738868201 + - 0.1087496199 + - 0.1350987771 + - - -1.5024321934 + - 0.0659837296 + - -1.3277727798 + - - -1.2831117175 + - -2.097291275 + - -0.1739058381 + - - -0.8045017533 + - -1.2884907792 + - 1.3196353202 + - - 1.1946787054 + - -2.1301251586 + - 0.1702560875 + - - 0.7320413778 + - -1.2770883386 + - -1.3107779708 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 093a18e3dd..808a929e50 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 134.61446065245624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1177392816 + - -1.0483e-06 + - -2.2934e-06 + - - -0.199783668 + - 4.4488e-06 + - 1.24399e-05 + - - -1.4788909668 + - -1.9305e-06 + - -6.9973e-06 + - - 1.6828114961 + - 0.9265745886 + - -9.4479e-06 + - - 1.6828006233 + - -0.9265834084 + - -9.4473e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index bbb0dc9def..4e37c45945 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.818360887424944 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9644557292 + - -0.0384235024 + - 0.0671663318 + - - 0.6749844989 + - 0.749891151 + - -0.0848309602 + - - -0.5565885461 + - -0.1359338916 + - -0.0163146257 + - - -1.7416457959 + - 0.5329742181 + - 0.0610308391 + - - -0.5042447363 + - -1.348299226 + - -0.0350028593 + - - 2.0385056165 + - -0.8057370878 + - -0.7011143165 + - - 1.9993630263 + - -0.541462946 + - 1.0326220347 + - - 2.8279416827 + - 0.621898307 + - -0.011703781 + - - 0.6506003054 + - 1.2696303281 + - -1.0473462615 + - - 0.5934389986 + - 1.5237940964 + - 0.6831373403 + - - -2.5932785743 + - -0.000450296 + - 0.0561854682 + - - -1.7882026854 + - 1.5346993378 + - 0.0449020413 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index 7412167a63..7708f7c43c 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.292951982160684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2652093736 + - -0.25990258 + - -1.2614e-06 + - - -4.56e-08 + - 0.5889218925 + - 1.7768e-06 + - - -1.2652095286 + - -0.2599025422 + - 2.2054e-06 + - - 1.3012448782 + - -0.905062343 + - -0.8804812609 + - - 1.3017518112 + - -0.9043183512 + - 0.8810018816 + - - 2.1648078083 + - 0.3567751882 + - -0.0005207417 + - - 1.28764e-05 + - 1.2452561852 + - 0.8741521712 + - - -1.25767e-05 + - 1.2452548352 + - -0.874149832 + - - -2.1648083322 + - 0.3567747579 + - 0.0003108347 + - - -1.3016404213 + - -0.9044541357 + - -0.880906314 + - - -1.30135484 + - -0.904926758 + - 0.8805769368 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index fed3b13d21..f1dc58441b 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.91107673660586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2278543457 + - -0.1619407523 + - 1.058e-07 + - - -0.1350853073 + - 0.4559337079 + - 3.5498e-06 + - - -1.2727201371 + - -0.2219535597 + - -8.55e-08 + - - 1.1673312239 + - -1.2504053852 + - 0.0001124321 + - - 1.7986439299 + - 0.1511969531 + - 0.8768777776 + - - 1.7985494706 + - 0.1510174079 + - -0.8770042802 + - - -0.1719868635 + - 1.5419980256 + - -1.6858e-06 + - - -2.2310925365 + - 0.2803712323 + - -7.7335e-06 + - - -1.2817386326 + - -1.3064146094 + - 2.0694e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index a200b4b53d..c71d8ab0ad 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.69253270143576 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4297034002 + - -0.5019173161 + - 8.8876e-05 + - - 0.5444441521 + - 0.7315177611 + - -0.000142238 + - - -0.9264651535 + - 0.4221309229 + - 0.000159555 + - - -1.3889027516 + - -0.6878619269 + - -0.0001049424 + - - 1.235899333 + - -1.1170125024 + - 0.8778773913 + - - 1.2343637476 + - -1.1184113638 + - -0.8763680537 + - - 2.4824225145 + - -0.2211050314 + - -0.0010307326 + - - 0.7342044634 + - 1.3711453311 + - -0.8694541545 + - - 0.7345701253 + - 1.3717885821 + - 0.8686012043 + - - -1.5963325633 + - 1.3061021924 + - 0.0005767267 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 11f2fe9696..962597d40c 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.67806608125722 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2186561476 + - -0.2407013277 + - -0.0219834402 + - - -0.0808877942 + - 0.5556121723 + - 0.0289893259 + - - -1.2948405409 + - -0.2960900622 + - -0.0177463317 + - - 1.2736423548 + - -0.9437474168 + - 0.8110886219 + - - 2.0887834528 + - 0.4137587118 + - 0.0335827057 + - - 1.2860678749 + - -0.8152402605 + - -0.9469523674 + - - -0.0926997223 + - 1.1684122873 + - 0.9428211843 + - - -0.1066526894 + - 1.2832022295 + - -0.790469834 + - - -2.2730328932 + - 0.1381198242 + - -0.165895121 + - - -1.2336752529 + - -1.3574300702 + - 0.1802674863 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index d097484bf5..4ea533455c 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.863119923103245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.5002201455 + - 0.1003313123 + - 0.1475479502 + - - -0.1504987253 + - -0.0438156871 + - -0.4892430884 + - - 1.0350521114 + - 0.6151621044 + - 0.056391241 + - - 0.8219103564 + - -0.7822238632 + - 0.2477708775 + - - -1.3950489519 + - 0.3308578026 + - 1.2076805482 + - - -2.0712047229 + - -0.8238459099 + - 0.0501010388 + - - -2.0653948708 + - 0.901123697 + - -0.3322367544 + - - -0.147768052 + - -0.2717738831 + - -1.5523830144 + - - 0.934131946 + - 1.2211765332 + - 0.9512976606 + - - 1.8640023568 + - 0.8701862886 + - -0.5948031156 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 48c4dc4d4b..47e2bb81ff 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.14054958194097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2390901184 + - -1.99869e-05 + - -2.32176e-05 + - - -0.2199611915 + - 0.000155129 + - -8.71927e-05 + - - -1.4176940777 + - -3.14496e-05 + - 1.84037e-05 + - - 1.6236207373 + - -0.0998973759 + - 1.014683267 + - - 1.6243685479 + - 0.9285702197 + - -0.4207388348 + - - 1.6238864414 + - -0.8291434755 + - -0.593443538 + - - -2.4804848217 + - -0.0001515233 + - 5.11454e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index 6c6b601943..c80edebe2e 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 131.67206026034427 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2649463489 + - -0.0271756583 + - -0.0381844928 + - - -5.685e-07 + - 5.843e-07 + - -0.0382338274 + - - -1.2649461524 + - 0.0271771558 + - -0.0381834896 + - - 2.3273888733 + - -0.0491504798 + - -0.0380528324 + - - -2.3273885014 + - 0.0491483979 + - -0.0380533634 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index 4b35f86d4a..724a055ed0 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.94433058998348 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1361537965 + - 0.7174562553 + - 0.0 + - - 0.0003060699 + - 1.4105496613 + - 0.0 + - - -1.1358847961 + - 0.7179315491 + - 0.0 + - - -1.1909674507 + - -0.6682425851 + - 0.0 + - - -0.0002404796 + - -1.3763166302 + - 0.0 + - - 1.1906662858 + - -0.6687196832 + - 0.0 + - - 2.0502000583 + - 1.3012369383 + - 0.0 + - - -2.0497836001 + - 1.30189739 + - 0.0 + - - -2.1465315387 + - -1.1749646788 + - 0.0 + - - -0.0004389978 + - -2.4589781091 + - 0.0 + - - 2.1460474534 + - -1.1756926039 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 4bfb59ebfd..2a68e86c58 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.115989436889693 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0017147906 + - -1.1642739654 + - -0.3573476634 + - - -1.1531076213 + - -0.4458551112 + - 0.1742967955 + - - -0.7754162686 + - 1.0213633001 + - -0.0582519668 + - - 0.7720828253 + - 1.0239744483 + - -0.0574364526 + - - 1.154661509 + - -0.4423347979 + - 0.1736747629 + - - 0.0033039901 + - -2.1401529827 + - -0.0898239616 + - - -2.067510411 + - -0.738727059 + - -0.3416246049 + - - -1.2947832732 + - -0.6278356743 + - 1.2510706929 + - - -1.1564354375 + - 1.3604821048 + - -1.0207302905 + - - -1.1951650046 + - 1.6704995618 + - 0.7093058137 + - - 1.1887260502 + - 1.6733843031 + - 0.7115847558 + - - 1.1530556331 + - 1.3659017679 + - -1.0189297537 + - - 1.2979492503 + - -0.6246258505 + - 1.2501685631 + - - 2.0695330013 + - -0.731895449 + - -0.3432864046 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index 6c5652af10..329a4a49df 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.643615306651526 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2510995882 + - -0.5849420423 + - 0.615293634 + - - -1.6008678129 + - 0.1771442301 + - -0.5275712629 + - - -0.0920977582 + - 1.0433728393 + - -0.0356958733 + - - 1.0556123182 + - -0.3071103925 + - -0.0784258856 + - - 2.454062102 + - 0.0728393418 + - 0.3374842836 + - - 0.7456175798 + - -1.4231305779 + - -0.4079261137 + - - -3.162747415 + - -1.0750239934 + - 0.2689085046 + - - -2.5120586181 + - 0.0849965092 + - 1.4346090064 + - - -1.5767951107 + - -1.3516824434 + - 0.9934378131 + - - -1.3302271869 + - -0.4904377993 + - -1.3440856246 + - - -2.2604150709 + - 0.950245489 + - -0.9215276864 + - - 2.5582250871 + - 1.141501324 + - 0.5150011238 + - - 3.1461382169 + - -0.2442511775 + - -0.4417784371 + - - 2.7002614756 + - -0.4718555368 + - 1.249293568 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index 2445e78a26..f44c85af79 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.46263522697235 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.579149335 + - -1.2783758372 + - 0.7377414967 + - - 1.3085515858 + - -0.16522502 + - -0.2628029682 + - - 2.5157735138 + - 0.7425783426 + - -0.4573805974 + - - -0.0929849251 + - 0.8681622476 + - 0.2678053042 + - - -1.4507136872 + - -0.1816243206 + - -0.1738231942 + - - -1.3126330663 + - -1.2461173543 + - -0.7204828839 + - - -2.7964757772 + - 0.379158445 + - 0.2110495709 + - - 0.7035686339 + - -1.9127946625 + - 0.8624261808 + - - 2.403956064 + - -1.901311734 + - 0.3841611079 + - - 1.8560743153 + - -0.8630066227 + - 1.708476759 + - - 1.0019150261 + - -0.5966596636 + - -1.2158062323 + - - 2.7981820257 + - 1.2263339893 + - 0.4799468951 + - - 3.3670485728 + - 0.1496917261 + - -0.7955611435 + - - 2.3203268667 + - 1.5178190325 + - -1.1978150301 + - - -3.1808669449 + - -0.2054596586 + - 1.0478727636 + - - -2.7396279871 + - 1.4254832791 + - 0.5049532423 + - - -3.4794630618 + - 0.2591775282 + - -0.6283821864 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index 8c84e4b367..4cbcf042db 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -188.04915531841306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.6561611684 + - -0.2229828144 + - 0.4823052784 + - - -1.5085646756 + - -0.0786087477 + - -0.2067522645 + - - -1.205050862 + - -0.7952962463 + - -1.1228001749 + - - -0.6976895414 + - 1.0879481223 + - 0.2923676042 + - - 0.6969210494 + - 1.0861188279 + - -0.3008064336 + - - 1.5087991071 + - -0.0757752145 + - 0.2076107814 + - - 1.2081433192 + - -0.7824598499 + - 1.1323276844 + - - 2.653895893 + - -0.2281242945 + - -0.4838478081 + - - -3.1199509702 + - -0.9814871889 + - 0.0974900642 + - - -1.2348725177 + - 1.9993694918 + - 0.0217621976 + - - -0.6686268359 + - 1.0439131441 + - 1.3806684628 + - - 1.2333925399 + - 2.0000054563 + - -0.0370712296 + - - 0.6680388007 + - 1.0337385993 + - -1.3887164762 + - - 3.1186058925 + - -0.9827317884 + - -0.0925309828 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index b0c287fd11..c00c6786f1 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.5267933506901 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9549818547 + - -0.208167747 + - -0.0002175346 + - - 1.8702699887 + - 0.1644829008 + - -1.4135e-06 + - - 0.4757201468 + - 0.6037377731 + - 0.0001778478 + - - -0.4757163677 + - -0.6037254251 + - 0.0001778553 + - - -1.8702688121 + - -0.1644793022 + - -1.418e-06 + - - -2.9549878339 + - 0.2081504869 + - -0.000217533 + - - 0.3007934405 + - 1.2244582655 + - -0.8784424184 + - - 0.3009524883 + - 1.224348565 + - 0.878906538 + - - -0.3009464331 + - -1.224336006 + - 0.8789062879 + - - -0.3007873746 + - -1.2244456832 + - -0.8784421647 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index a0f7dc135d..4f6126f40b 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.147785160011 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0789580623 + - - 0.0 + - 0.0 + - -1.2633289964 + isotopes: + - 32 + - 1 + symbols: + - S + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index a4b0879eed..f55c8eb69f 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 F u0 p3 c0 {1,S} 7 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -296.29527198513233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.5468355275 + - -1.2310281003 + - 0.8039157298 + - - -1.4414386787 + - 0.6183114332 + - -0.0335268635 + - - 0.2906166528 + - 0.7504321669 + - 1.3463879375 + - - 1.4414386787 + - -0.6183114332 + - 0.0335268635 + - - -0.2906166528 + - -0.7504321669 + - -1.3463879375 + - - 0.5468355275 + - 1.2310281003 + - -0.8039157298 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index bc61bae21c..b33538addb 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.8159278114903 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2315520489 + - 0.0 + - 0.3618033241 + - - -0.0 + - -0.0 + - -0.3618033241 + - - -1.2315520489 + - 0.0 + - 0.3618033241 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 2d546ef601..319f32b8ae 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.9539600209360704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4931962329 + - - 0.0 + - 0.0 + - -0.9863924658 + isotopes: + - 32 + - 16 + symbols: + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index 5040294018..9e47a10fb3 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,D} 4 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -95.11963022164706 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 5.62218e-05 + - - 0.0 + - 0.0 + - -1.4189793634 + - - -1.2288953849 + - 0.0 + - 0.7094334599 + - - 1.2288953849 + - 0.0 + - 0.7094334599 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index 1decb7c6c8..505805631b 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -173.60904819300902 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0391834876 + - -0.6594088838 + - 0.8390121014 + - - -1.3566e-06 + - 7.1397e-06 + - -0.1545256749 + - - -0.6349436885 + - 1.0777908912 + - -0.8209723401 + - - 1.0391924876 + - 0.659335317 + - 0.8390598479 + - - 0.6349355502 + - -1.0777197161 + - -0.8210687021 + - - -1.6980590674 + - 0.0042020996 + - 1.0920938034 + - - 1.6980738799 + - -0.0042972 + - 1.0920697391 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 8b241679e2..e84a6d0736 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 O u0 p2 c0 {3,D} 5 O u0 p2 c0 {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.85904652409829 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.721e-07 + - -1.174990908 + - -1.2449446836 + - - -5.95e-07 + - -0.5010881548 + - -2.339e-07 + - - -1.5441352603 + - 0.7887459523 + - 4.232e-07 + - - 1.5441375384 + - 0.7887432996 + - 1.6019e-06 + - - -3.3789e-06 + - -1.1749974426 + - 1.2449408482 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index e6d668a809..55e8c82796 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 Cl u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.667598152519915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.20955e-05 + - 0.0004819846 + - 0.0002048507 + - - 0.6123786853 + - -1.1980366087 + - 1.1437719354 + - - -1.3644586633 + - 0.8592110551 + - 0.7208199874 + - - 1.281952125 + - 1.1510343381 + - -0.3890519514 + - - -0.5298502309 + - -0.8123788967 + - -1.4756122716 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index 8909f9e599..42b3987416 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 C u0 p0 c0 {1,S} {2,S} {6,D} 6 C u0 p0 c0 {3,S} {4,S} {5,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -158.9205434860638 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.658438466 + - 3.5171e-06 + - 4.471e-07 + - - -0.6584165481 + - 1.39643e-05 + - 4.538e-07 + - - -1.3838012542 + - -1.0987585292 + - 4.791e-07 + - - -1.3837845952 + - 1.0987973827 + - 3.358e-07 + - - 1.383805727 + - -1.098780469 + - 3.358e-07 + - - 1.3838238978 + - 1.0987754423 + - 4.786e-07 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 566b165035..a62ce4c07f 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -222.9321126018909 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.68632e-05 + - -4.4503e-06 + - 3.48319e-05 + - - -0.1635155956 + - 0.2742434228 + - -1.2833374863 + - - -0.9279177136 + - 0.6244066424 + - 0.7058561539 + - - -0.1058550764 + - -1.30468219 + - 0.18896323 + - - 1.1972704768 + - 0.4060350916 + - 0.3884948811 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 74a917dc87..38cda2401b 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.69236093814899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2581394684 + - -0.1281796339 + - 0.216397567 + - - -0.87406592 + - -0.2269209229 + - -0.4006373192 + - - -0.0334147617 + - -1.3770226618 + - 0.1429619849 + - - 1.4184217874 + - -1.0568925698 + - -0.1833896572 + - - 1.6535451423 + - 0.3721223938 + - 0.2966131041 + - - 0.1167399654 + - 1.2828852017 + - -0.0747923284 + - - -2.8337201321 + - -1.0310678115 + - -0.0009474331 + - - -2.184454131 + - -0.012293349 + - 1.2987770519 + - - -2.811693032 + - 0.7240194505 + - -0.1784590923 + - - -0.9661340421 + - -0.330542284 + - -1.4842199769 + - - -0.1656108366 + - -1.4338551414 + - 1.228290953 + - - -0.3574810562 + - -2.3291687681 + - -0.2830276413 + - - 2.1150568151 + - -1.7520014489 + - 0.288135025 + - - 1.5719857446 + - -1.1108688782 + - -1.2641456847 + - - 2.4885597825 + - 0.8517845051 + - -0.210108502 + - - 1.8375707641 + - 0.3991908667 + - 1.3707084771 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index e42eee7fcb..ce87d537d1 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.02686739283021 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1739816821 + - -0.76203059 + - 0.2020835868 + - - 1.2470525504 + - 0.6952483823 + - -0.2258737752 + - - -0.0033637746 + - 1.4387492069 + - 0.2369398919 + - - -1.2503522718 + - 0.6894796053 + - -0.2258566812 + - - -1.1703666203 + - -0.7674083753 + - 0.2020653707 + - - 0.0032840444 + - -1.3932508464 + - -0.2872944839 + - - 2.0149908021 + - -1.3356575482 + - -0.1860517256 + - - 1.1925729407 + - -0.8288667618 + - 1.3008092204 + - - 2.1507607015 + - 1.152355247 + - 0.1842014501 + - - 1.3221106392 + - 0.7378670081 + - -1.3162972149 + - - -0.0057155439 + - 2.4651011807 + - -0.1346440407 + - - -0.0034720588 + - 1.4960474983 + - 1.3313082479 + - - -2.1561561618 + - 1.1422986438 + - 0.1843630298 + - - -1.3257579812 + - 0.7318639995 + - -1.3162673367 + - - -2.0086980322 + - -1.3449809106 + - -0.1860091548 + - - -1.1886170553 + - -0.8342509614 + - 1.3007930377 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index bcd23812b3..bbdb143133 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.82381343212303 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.708169718 + - 1.99527e-05 + - -0.1669614924 + - - 0.979144753 + - 1.272447984 + - 0.2581201831 + - - -0.4217249643 + - 1.3612122349 + - -0.332387188 + - - -1.4874386724 + - -2.46824e-05 + - 0.2001606956 + - - -0.4216734646 + - -1.3612150281 + - -0.3323927247 + - - 0.9791860944 + - -1.2724206705 + - 0.2581260675 + - - 2.7175995658 + - 3.46783e-05 + - 0.249781499 + - - 1.8213053743 + - 1.8145e-05 + - -1.2574959131 + - - 0.9077659108 + - 1.3083596713 + - 1.3488382968 + - - 1.5548021125 + - 2.146979929 + - -0.0581298677 + - - -0.3763065437 + - 1.3706633397 + - -1.425034828 + - - -0.9256323197 + - 2.2747956163 + - -0.0165990996 + - - -0.925560741 + - -2.2748168742 + - -0.0166381098 + - - -0.3762409086 + - -1.3706320162 + - -1.4250395865 + - - 0.9078067005 + - -1.3083368977 + - 1.3488443392 + - - 1.5548667878 + - -2.1469375114 + - -0.0581269324 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index b102c8db4e..3f25f8d664 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.354185649746688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4655551228 + - 0.1935529835 + - 0.0418055762 + - - -1.009863768 + - 0.0052065825 + - -0.3581350903 + - - -0.1236895345 + - 1.1632013151 + - 0.095061293 + - - 1.595791327 + - 0.5637996754 + - 0.0236228634 + - - 1.1107966897 + - -1.1927438224 + - -0.1114843901 + - - -0.3702795544 + - -1.2455204826 + - 0.2381044348 + - - -2.5601948176 + - 0.2495994058 + - 1.1291241395 + - - -2.8778111413 + - 1.1121406166 + - -0.3786244714 + - - -3.0797344058 + - -0.6382980975 + - -0.3064241711 + - - -0.9400482464 + - -0.066974666 + - -1.4493925769 + - - -0.2287004792 + - 2.0377978578 + - -0.5453456344 + - - -0.3703520506 + - 1.4519204817 + - 1.1187041084 + - - 1.285989277 + - -1.5374037194 + - -1.1306865264 + - - 1.7236488834 + - -1.7864407915 + - 0.5638776572 + - - -0.4977233914 + - -1.2257809707 + - 1.3250786051 + - - -0.8361871198 + - -2.1595343804 + - -0.136387885 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index ddf914291e..bfde2c04e6 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.237396998353404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.001971905 + - -1.2450085745 + - 0.0045015345 + - - -1.1626196346 + - -0.4226244386 + - 0.1314091399 + - - -0.724638004 + - 0.9909379936 + - -0.2310190873 + - - 0.7299290773 + - 0.9864210018 + - 0.2336208938 + - - 1.1595497427 + - -0.426949582 + - -0.1370897228 + - - -1.5252605368 + - -0.4698138175 + - 1.1641437131 + - - -1.9412381121 + - -0.8143615087 + - -0.5242579521 + - - -1.334172415 + - 1.7548444395 + - 0.2496026131 + - - -0.7755467377 + - 1.1398053224 + - -1.3117039383 + - - 1.3427340025 + - 1.7501666349 + - -0.2431239827 + - - 0.7822520656 + - 1.128211157 + - 1.3152027983 + - - 1.9448346495 + - -0.8236095359 + - 0.5073595088 + - - 1.5088452358 + - -0.471883944 + - -1.1747623779 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index c0c50971e7..029dc60495 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.125389376886965 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2728790457 + - -0.7090341317 + - 0.2797647884 + - - 1.2729141922 + - 0.70901026 + - -0.2797058211 + - - -0.0550107695 + - 1.3298057467 + - 0.1394097056 + - - -1.2992400011 + - -7.334e-07 + - 2.84214e-05 + - - -0.0550124251 + - -1.3297861514 + - -0.1395110309 + - - 1.3335021917 + - -0.6716842043 + - 1.370510087 + - - 2.116662034 + - -1.2981951776 + - -0.0831527839 + - - 2.1166637362 + - 1.2981661565 + - 0.0832970566 + - - 1.3336639276 + - 0.671644299 + - -1.370442883 + - - -0.0152209253 + - 1.6804815769 + - 1.1706841397 + - - -0.3484250776 + - 2.1610880348 + - -0.4987403721 + - - -0.3484709586 + - -2.1611707611 + - 0.4984860958 + - - -0.0151551706 + - -1.6802925317 + - -1.1708419346 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index 5ec9acb1c9..16f27d19a3 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.605467594571813 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4064944281 + - -0.2246210124 + - 0.3598536304 + - - 1.1508486781 + - 0.4421656131 + - 0.0688112566 + - - 1.3026822312 + - 1.6710347635 + - -0.6989294852 + - - 2.25246e-05 + - -0.293050279 + - 2.4658e-06 + - - -5.21782e-05 + - -1.9602537158 + - 7.65731e-05 + - - -1.1507800555 + - 0.4422190046 + - -0.068900253 + - - -2.4064113932 + - -0.2245350245 + - -0.3601233365 + - - -1.3027288521 + - 1.6709025214 + - 0.6991219019 + - - 3.130801077 + - 0.5336502681 + - 0.6592182652 + - - 2.7880997087 + - -0.7652887785 + - -0.5114132113 + - - 2.2726458094 + - -0.9381365752 + - 1.1674397426 + - - 2.0794668809 + - 1.5286539335 + - -1.4551856004 + - - 1.594381723 + - 2.509613028 + - -0.0622352261 + - - 0.376662629 + - 1.9191032868 + - -1.2085254554 + - - -2.7881206652 + - -0.7652784476 + - 0.5110511126 + - - -3.1306781265 + - 0.5337838674 + - -0.659465404 + - - -2.2724945039 + - -0.937954829 + - -1.1677821384 + - - -0.3767193257 + - 1.9190349236 + - 1.208705457 + - - -2.0794261525 + - 1.5282434424 + - 1.4554202037 + - - -1.5946181933 + - 2.509557196 + - 0.0626190014 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index 49ef5268a7..d07d245ab0 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.713035580419387 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0841613557 + - -0.0643154728 + - 0.0 + - - -0.3374280147 + - 0.1290918712 + - -1.1419406816 + - - -1.3274576845 + - -0.154011201 + - 0.0 + - - -0.3374280147 + - 0.1290918712 + - 1.1419406816 + - - -0.3976343409 + - 1.1477232741 + - -1.5224945446 + - - -0.3449902792 + - -0.571016134 + - -1.9732410045 + - - -1.6157233361 + - -1.2045354319 + - 0.0 + - - -2.2317263461 + - 0.4551337021 + - 0.0 + - - -0.3976343409 + - 1.1477232741 + - 1.5224945446 + - - -0.3449902792 + - -0.571016134 + - 1.9732410045 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 3276e100c1..e1c17b8a61 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.155409650225604 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7991664389 + - -0.7399582804 + - -4.47768e-05 + - - 0.7993795811 + - 0.7397761087 + - -2.23334e-05 + - - -0.8510860791 + - 0.000148493 + - 0.0001279156 + - - 1.0786839045 + - -1.2482767585 + - 0.9127042548 + - - 1.0785035698 + - -1.2482487373 + - -0.9128648079 + - - 1.078864047 + - 1.2480134108 + - -0.9128267544 + - - 1.0790440975 + - 1.2479859849 + - 0.9127420896 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index c39be43f92..3cec265933 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.623946215976851 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2333059776 + - -1.1006991969 + - 0.0003397298 + - - 0.2752236762 + - 0.0592098182 + - 0.0072352037 + - - -1.3576078507 + - -0.118412449 + - -0.0001565369 + - - 0.86793397 + - 1.2639490444 + - 0.0001130605 + - - 2.0012671943 + - -0.9732692239 + - 0.7664507234 + - - 1.7312998264 + - -1.1528370933 + - -0.9705612675 + - - 0.6993303411 + - -2.0287003918 + - 0.1710341079 + - - 0.2947591952 + - 2.0899860059 + - -0.0179323679 + - - 1.8683533412 + - 1.3607128476 + - 0.0072723703 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index 1277839c6d..370da4ac25 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.705964241975174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1830525139 + - 4.168e-07 + - 0.0 + - - -0.0037739364 + - 1.229481868 + - 0.0 + - - -1.2621810479 + - 0.7112280912 + - 0.0 + - - -1.2621801025 + - -0.7112289158 + - 0.0 + - - -0.0037721477 + - -1.2294812462 + - 0.0 + - - 0.2869417124 + - 2.2673991308 + - 0.0 + - - -2.1556431756 + - 1.3181165023 + - 0.0 + - - -2.1556389586 + - -1.31812245 + - 0.0 + - - 0.2869436075 + - -2.267398635 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index f93a3109e5..6d4dd8f5a4 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.984732938499556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0427781671 + - -1.1422868548 + - 0.0474354297 + - - -0.3126059819 + - 1.3467e-06 + - 1.3681e-06 + - - -1.04279346 + - 1.1422773419 + - -0.0474289922 + - - 1.3464063547 + - 4.9971e-06 + - -5.911e-07 + - - -2.0057635814 + - -1.1435574018 + - -0.2447804221 + - - -0.5281367292 + - -1.9996815702 + - -0.04969848 + - - -2.0057895075 + - 1.1435291644 + - 0.2447517956 + - - -0.5281745769 + - 1.9996883651 + - 0.0496832927 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index e9f6124a93..8796deea21 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.785905672465958 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8929753278 + - 0.0043711991 + - 0.000117087 + - - 1.1880531329 + - 1.2011464039 + - 2.60868e-05 + - - -0.1973537431 + - 1.1927861659 + - -0.0001219856 + - - -0.9067441446 + - -0.0065059164 + - -0.0001500222 + - - -0.1898341591 + - -1.1973321283 + - -0.0001199808 + - - 1.1990339743 + - -1.1950791605 + - 2.68523e-05 + - - -2.4117989328 + - -0.00248645 + - 0.000127996 + - - 2.975400758 + - 0.0090430621 + - 0.0001931476 + - - 1.7210413239 + - 2.1435778507 + - 2.12987e-05 + - - -0.7410227631 + - 2.1309915948 + - -0.0002545324 + - - -0.7257114347 + - -2.1394862421 + - -0.0002563782 + - - 1.7383037659 + - -2.133907006 + - 2.17241e-05 + - - -2.8027845764 + - 0.5167491415 + - -0.8765166548 + - - -2.8088230324 + - -1.0168850882 + - -0.004452279 + - - -2.8023927734 + - 0.508516005 + - 0.8818074729 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 7e345385c0..51f8d6c66b 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 Cl u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.30769054569896 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -8.31585e-05 + - 0.0005735917 + - -0.2402961124 + - - 0.0843640595 + - -1.6777360051 + - 0.0282484232 + - - -1.496430756 + - 0.7657821377 + - 0.0282827505 + - - 1.4120960465 + - 0.9117514233 + - 0.028279219 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index c7e443675b..402c9e22c3 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 F u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -111.79845880320127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.06167e-05 + - -2.29132e-05 + - 0.3265604155 + - - 1.0963776249 + - -0.6120610642 + - -0.0725755693 + - - -0.0181261284 + - 1.2555164727 + - -0.0725656617 + - - -1.0782785743 + - -0.643440133 + - -0.0725657127 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index 370d690161..281a81e104 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.073556535182403 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7337516145 + - 1.1664571773 + - -0.0621358794 + - - -0.000142307 + - 4.4553e-06 + - 0.3856756591 + - - -1.3773638425 + - 0.0520519125 + - -0.062216266 + - - 0.6436074659 + - -1.2185596492 + - -0.0621731643 + - - 0.2587719158 + - 2.0718283402 + - 0.3168682489 + - - 1.7545742162 + - 1.1315078556 + - 0.3194264595 + - - 0.7800140162 + - 1.2370070665 + - -1.1631953643 + - - -1.9239159968 + - -0.8113847168 + - 0.3184048654 + - - -1.4617232569 + - 0.0550476913 + - -1.1632280119 + - - -1.8570357641 + - 0.9543971691 + - 0.3180761389 + - - 0.6829333815 + - -1.292869122 + - -1.1632395676 + - - 0.1027097401 + - -2.0856203674 + - 0.318302796 + - - 1.6646964691 + - -1.2596417467 + - 0.3180066791 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index 98b6ac2f71..74526312f8 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.8356571872866272 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9483391007 + - -0.8161192598 + - -0.3790592025 + - - -0.7309152509 + - 0.0187314889 + - -0.6750938386 + - - 0.5859963228 + - -0.2115464389 + - -0.0337154934 + - - -0.2515373971 + - 1.3286817795 + - 0.4998338063 + - - 0.7362153077 + - -1.2957438513 + - 1.0064833973 + - - 1.8138471574 + - -0.0129927779 + - -0.8917929498 + - - -2.8515214589 + - -0.2818783513 + - -0.6734613999 + - - -2.0296827224 + - -1.0483963168 + - 0.6805758034 + - - -1.9119140674 + - -1.7525205235 + - -0.9421479428 + - - -0.6689126851 + - 0.3558769251 + - -1.7057420099 + - - 1.6140508939 + - -1.1016011132 + - 1.6238067468 + - - 0.8775219305 + - -2.2640616078 + - 0.5173022439 + - - -0.1278074006 + - -1.356001187 + - 1.6629548326 + - - 1.6547225044 + - 0.7787654206 + - -1.6224798264 + - - 2.673936289 + - 0.2563924737 + - -0.2774480879 + - - 2.0533784513 + - -0.9394591581 + - -1.4216327391 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index e3db7c59db..b5b8ef4a65 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.585092212485367 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1284744044 + - -0.2390582137 + - 0.1170085728 + - - 1.796e-06 + - 0.5963076375 + - 4.8864e-06 + - - -1.1284783819 + - -0.2390520861 + - -0.1170122461 + - - 1.309704478 + - -0.4727712567 + - -0.8065646027 + - - -1.3096870263 + - -0.472807445 + - 0.8065548973 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index 6aa9293e5e..ad6b6b416c 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u1 p2 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.96031888593309 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1399295743 + - -0.1114322948 + - 1.6537e-06 + - - -0.1577217401 + - 0.5403471914 + - -1.4393e-06 + - - -1.0900485982 + - -0.2981836798 + - 9.869e-07 + - - 0.8627261122 + - -1.0458497352 + - -9.6097e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index 21e942fd46..c0e0205596 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 O u0 p2 c0 {4,D} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.1971023357905 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1763043007 + - -0.170165251 + - 0.0 + - - -0.0953610342 + - 0.3529184841 + - 0.0 + - - -1.2193510447 + - -0.2281279107 + - 0.0 + - - 2.0319804083 + - 0.496320833 + - 0.0 + - - 1.3447741912 + - -1.2434412738 + - 0.0 + - - -0.1076058405 + - 1.4756243274 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index 8198db3165..397536e7e9 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.549875713037538 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1642700672 + - -0.1708969811 + - 0.0 + - - -0.1348457551 + - 0.4072983044 + - 0.0 + - - -1.1613977297 + - -0.2659511201 + - 0.0 + - - 2.049845513 + - 0.4485477608 + - 0.0 + - - 1.2601717781 + - -1.2477531219 + - 0.0 + - - -0.1953813259 + - 1.5084063814 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index bd4296bcfe..f15fe73797 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.83632119578882 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5738258476 + - -0.0249149616 + - 0.0 + - - -0.7568234591 + - 0.1936729341 + - 0.0 + - - 1.2964159268 + - 0.8014425667 + - 0.0 + - - 1.0660420618 + - -1.0158723603 + - 0.0 + - - -1.2644723198 + - -0.7981180409 + - 3.0e-10 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index a5eddfe69c..e787de7ff4 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.304479235294327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6439583688 + - -0.2753509623 + - 0.0001073325 + - - 0.5808290624 + - 0.5032574209 + - 8.13306e-05 + - - -1.0384770821 + - -0.1129713541 + - -0.0002356182 + - - 1.5624026012 + - -1.3532475786 + - -7.51781e-05 + - - 2.6295582969 + - 0.1695244937 + - 0.000317871 + - - 0.6217655595 + - 1.5829640258 + - 0.0002582839 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index 3395ef7640..896e9626c3 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.9124811814239744 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1316415852 + - 0.2240410229 + - 0.2099863385 + - - -0.9238533918 + - 0.2039462193 + - -0.3217461581 + - - -0.0393865818 + - -0.8080516464 + - -0.0527280438 + - - 1.2848509264 + - -0.486418878 + - 0.0036833288 + - - 1.8023017109 + - 0.724512969 + - 0.1490860297 + - - -2.8315537469 + - 0.9917794452 + - -0.0828791169 + - - -2.4414172828 + - -0.5251717629 + - 0.9250474615 + - - -0.5651374676 + - 0.9376486848 + - -1.0360907301 + - - 1.890568837 + - -1.3792701249 + - -0.0707878951 + - - 2.8761808446 + - 0.8317535841 + - 0.1726707587 + - - 1.1965055087 + - 1.6111853457 + - 0.2678066384 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index d018276bdf..d74738e78d 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.43881537561291 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1737675462 + - -0.1999483017 + - 0.0 + - - 0.022297658 + - 0.4345927723 + - 0.0 + - - -1.1522007194 + - -0.2230002431 + - 0.0 + - - 1.2208179028 + - -1.2797359262 + - 0.0 + - - 2.0893812915 + - 0.3713646243 + - 0.0 + - - -0.1167839449 + - 1.5075066665 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index ad95f2f586..71398891d4 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.13049058458631 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5852880692 + - -0.029509516 + - 0.0 + - - -0.7031801911 + - 0.1425708637 + - 0.0 + - - 1.2801895459 + - 0.804704432 + - 0.0 + - - 1.0269452848 + - -1.0269888058 + - 0.0 + - - -1.5997820992 + - -0.4560837126 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 144ab59e13..4519b5003d 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 99.16264682012819 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.813925504 + - -2.2279e-06 + - -0.0 + - - -0.4747776329 + - -4.652e-07 + - 0.0 + - - -1.0174298056 + - 0.9413378279 + - -0.0 + - - -1.0174574215 + - -0.9413216692 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 2f6833736d..426b22256a 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.716811453012184 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1171786926 + - - -0.7626165626 + - -0.0 + - -0.4687147703 + - - 0.7626165626 + - 0.0 + - -0.4687147703 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index d059c56f4d..8fa4ba054f 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.5923471947558093 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.660559508 + - 0.0 + - 0.96282001 + - - -1.6336645967 + - 0.0 + - -0.4510717871 + - - 0.660559508 + - -4.94e-08 + - 0.96282001 + - - 1.6336645967 + - 1.21e-08 + - -0.4510717871 + - - -1.2111768594 + - 0.0 + - 1.8912996787 + - - 1.2111768594 + - -9.16e-08 + - 1.8912996787 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 327c07ee83..22d520977b 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.797237944047005 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6610025451 + - -1.29702294 + - -0.0602744797 + - - -0.6610913269 + - -1.2969878054 + - 0.0603122351 + - - -1.4888193625 + - -0.0422874313 + - 0.1118851017 + - - -0.6886848519 + - 1.181082531 + - -0.3274762122 + - - 0.6887868591 + - 1.1809871195 + - 0.3275642773 + - - 1.4888057422 + - -0.042370871 + - -0.1120149827 + - - 1.1887039493 + - -2.2433692966 + - -0.1189430576 + - - -1.1888773716 + - -2.2432800511 + - 0.1191554708 + - - -2.3735430034 + - -0.1638732658 + - -0.5185014135 + - - -1.8668246444 + - 0.1020787655 + - 1.1307184876 + - - -1.2337811544 + - 2.0957929593 + - -0.0868881601 + - - -0.5655237317 + - 1.1594915255 + - -1.415278062 + - - 0.5656218242 + - 1.1591233945 + - 1.4153596079 + - - 1.2339822659 + - 2.0956931575 + - 0.0871710751 + - - 1.8665801362 + - 0.1019764007 + - -1.1309354515 + - - 2.3736640992 + - -0.1640372057 + - 0.5181658665 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index eedc679678..a5852ea30e 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.43465855704457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0737400349 + - -0.0282088601 + - 0.0701773202 + - - -0.8827500878 + - -0.0024811627 + - -0.003537396 + - - -0.1273094878 + - -1.1287874842 + - 0.0491745243 + - - 1.2626765021 + - -0.8145543719 + - -0.132281384 + - - 1.3970545624 + - 0.6647879399 + - 0.2220498926 + - - 0.025893332 + - 1.2009265921 + - -0.1688930706 + - - 1.8376227549 + - -1.4769481104 + - 0.5098460974 + - - 1.5268149148 + - -1.0107050339 + - -1.1740082385 + - - 2.2234890987 + - 1.1403186268 + - -0.3017529478 + - - 1.5584447525 + - 0.7801767116 + - 1.2943843215 + - - -0.0152774925 + - 1.5016752829 + - -1.2185934118 + - - -0.3399436989 + - 2.0293792931 + - 0.4312811708 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index b035c39651..2f5e1225c5 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.41045468351217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9412037411 + - 1.1022324231 + - -0.0960994155 + - - 9.31883e-05 + - 0.0002392689 + - 0.378627861 + - - 1.4253280681 + - 0.2638219236 + - -0.096101758 + - - -0.4840945502 + - -1.3660749035 + - -0.0959464916 + - - -1.9599707227 + - 0.9345659683 + - 0.2578738465 + - - -0.6170256716 + - 2.0823173277 + - 0.2587396074 + - - -0.9686024125 + - 1.1349622153 + - -1.1889670157 + - - 7.57909e-05 + - 0.0002487673 + - 1.474250398 + - - 2.1114594854 + - -0.5075024559 + - 0.2586106919 + - - 1.7901820279 + - 1.2298167229 + - 0.2579750842 + - - 1.4672162536 + - 0.2710481157 + - -1.1889929895 + - - -1.4952779638 + - -1.5748166398 + - 0.2580762013 + - - 0.1694567885 + - -2.1653760558 + - 0.2584009815 + - - -0.4982513662 + - -1.4065762382 + - -1.1888479809 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index 9e7aedc604..09c3962650 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.987761202474783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2616289415 + - 0.6765797389 + - 0.1023048536 + - - -1.04624e-05 + - -0.0585176282 + - -0.3512115872 + - - 1.2616929486 + - 0.6764581044 + - 0.1022190535 + - - -6.89347e-05 + - -1.4750964303 + - 0.0995916156 + - - -1.2834113204 + - 1.6939037875 + - -0.2919990565 + - - -2.1614593844 + - 0.161759033 + - -0.2380251101 + - - -1.2980440545 + - 0.7342235546 + - 1.1924226586 + - - -6.60311e-05 + - -0.0530583385 + - -1.4543365703 + - - 1.2836176192 + - 1.693743384 + - -0.2921719567 + - - 1.2981350437 + - 0.7341948224 + - 1.1923318875 + - - 2.1614470522 + - 0.1614844266 + - -0.2380813439 + - - -0.9272517078 + - -2.0215100814 + - 0.2056950833 + - - 0.9271251233 + - -2.0212832973 + - 0.2067407949 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index 96b7365b34..b913a403d8 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.14844719973226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0770845684 + - 0.0379621396 + - 0.1046197882 + - - 0.7481302506 + - 0.6798309283 + - -0.2756855379 + - - -0.4792685972 + - 0.0033301615 + - 0.3370051187 + - - -1.7407302099 + - 0.7937145783 + - 0.0041389686 + - - -0.6242556416 + - -1.4447612701 + - -0.1219005405 + - - 2.1854206224 + - -0.0195610579 + - 1.1904711889 + - - 2.9169040993 + - 0.6163201651 + - -0.2821452728 + - - 2.167527393 + - -0.9738215127 + - -0.292140774 + - - 0.75508519 + - 1.729706139 + - 0.0327355619 + - - 0.6371600581 + - 0.6827072723 + - -1.3662938202 + - - -0.3507650847 + - 0.0054472757 + - 1.42659433 + - - -1.6650272392 + - 1.8269152096 + - 0.3485240023 + - - -2.6229518558 + - 0.3469818291 + - 0.465987362 + - - -1.9050838425 + - 0.8132146081 + - -1.076975472 + - - -0.7075968416 + - -1.4918494417 + - -1.2118497626 + - - -1.5228586869 + - -1.8987151324 + - 0.2997095647 + - - 0.2264239659 + - -2.0578045795 + - 0.1763163097 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index ef09a2a666..d7803b491d 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.773797463320403 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2863435652 + - -0.1987139148 + - 0.0017157833 + - - 6.21e-08 + - 0.5404789787 + - -0.0309462311 + - - -1.286343511 + - -0.1987138533 + - 0.0017158396 + - - 1.3143840552 + - -0.9834823649 + - -0.7624705432 + - - 2.1423417246 + - 0.4568104887 + - -0.1539109413 + - - 1.4356889751 + - -0.7108442837 + - 0.9633796871 + - - -1.197e-07 + - 1.6167248582 + - 0.0710913908 + - - -1.4356847907 + - -0.7108517383 + - 0.9633763408 + - - -2.1423420447 + - 0.4568121324 + - -0.1539017473 + - - -1.3143884974 + - -0.9834763562 + - -0.7624765378 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index a6262f0210..82c63407a2 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.05512313553762 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5164881178 + - -1.0255342859 + - 0.0046053434 + - - 1.2190699773 + - -0.262684821 + - -0.0071737836 + - - 0.0028678584 + - -0.9431758131 + - 0.0010600373 + - - -1.2129488004 + - -0.273232206 + - 0.0082717962 + - - -2.5144116087 + - -1.0290051403 + - -0.0058221405 + - - -1.2040259086 + - 1.1203009245 + - 0.0100755153 + - - -0.0058050011 + - 1.8127571418 + - -0.0001913904 + - - 1.2013800755 + - 1.1253983903 + - -0.0099103316 + - - 2.5105722841 + - -1.8241336389 + - -0.7382937184 + - - 2.6883813063 + - -1.4874628498 + - 0.9790622686 + - - 3.360602937 + - -0.3703749079 + - -0.2076374233 + - - 0.0068429641 + - -2.0290240565 + - 0.001822866 + - - -3.2176701562 + - -0.6150602999 + - 0.7176902162 + - - -2.3626018561 + - -2.0816623164 + - 0.2310918568 + - - -2.9864763277 + - -0.9726645183 + - -0.9889553938 + - - -2.1428828653 + - 1.662043951 + - 0.0186450717 + - - -0.008516841 + - 2.8957738964 + - -0.000399627 + - - 2.136060294 + - 1.6736195986 + - -0.0185163933 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index e80641c8a8..55af275e7a 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.620873671772344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.945879263 + - -0.1194075613 + - -1.5567e-06 + - - 0.5613148248 + - 0.5151289885 + - 4.0046e-06 + - - -0.5613116578 + - -0.5151205554 + - 3.9178e-06 + - - -1.9458818856 + - 0.1194023408 + - -1.1966e-06 + - - 2.0865605905 + - -0.7495568927 + - -0.880754388 + - - 2.7343041877 + - 0.6340957458 + - -0.0002173112 + - - 2.0867307159 + - -0.7492337954 + - 0.8809547833 + - - 0.4522877045 + - 1.1639056937 + - 0.8748705083 + - - 0.4522764902 + - 1.16389981 + - -0.8748652357 + - - -0.4522716264 + - -1.1638850566 + - -0.8748700367 + - - -0.4522786377 + - -1.1639037177 + - 0.8748647957 + - - -2.0866798925 + - 0.7493598566 + - 0.880869681 + - - -2.7342936884 + - -0.6341148891 + - -4.33964e-05 + - - -2.0866391106 + - 0.7494139698 + - -0.8808404138 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index 8653c1b013..99ed1674f7 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.36828584728656 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8753501211 + - -0.1337517772 + - 0.0126241147 + - - 0.503685417 + - 0.5246938108 + - -0.0429017894 + - - -0.6359520447 + - -0.4880379577 + - 0.0196763278 + - - -1.9852023964 + - 0.1274084702 + - -0.0051347681 + - - 1.9989750461 + - -0.7034378485 + - 0.9361150866 + - - 2.0112281706 + - -0.8250899767 + - -0.8217103721 + - - 2.6765213144 + - 0.6044465026 + - -0.0332928815 + - - 0.3969388347 + - 1.2303649686 + - 0.7862026317 + - - 0.4092971697 + - 1.1118300023 + - -0.9603531859 + - - -0.5358125765 + - -1.2058688351 + - -0.8041205449 + - - -0.5169583746 + - -1.095256574 + - 0.9315773486 + - - -2.8676203273 + - -0.4720803247 + - -0.1750848817 + - - -2.1198558393 + - 1.1732168093 + - 0.2350834893 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index 4c86e250ba..dbc9c38b5f 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -24,6 +24,135 @@ adjacency_list: | 22 H u0 p0 c0 {7,S} 23 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.39564771366022 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.809127766 + - -0.3543903693 + - -1.73458e-05 + - - 2.5448726791 + - 0.495200219 + - -0.0004597797 + - - 1.2721336199 + - -0.3420051788 + - 0.0003172313 + - - -1.008e-07 + - 0.4951470219 + - 0.0002560748 + - - -1.2721350632 + - -0.3420029882 + - 9.30191e-05 + - - -2.5448743635 + - 0.4952025638 + - 0.0002396344 + - - -3.8091269307 + - -0.3543917604 + - -0.0003571362 + - - 3.8463668985 + - -0.9979038525 + - 0.8815118104 + - - 3.8456145251 + - -0.9999086278 + - -0.8801119319 + - - 4.7087539445 + - 0.2621550295 + - -0.0011046231 + - - 2.5421709861 + - 1.153378448 + - 0.8739777173 + - - 2.5418950188 + - 1.152060876 + - -0.8758868423 + - - 1.2728665622 + - -1.0013671021 + - -0.8750394931 + - - 1.2733365249 + - -1.0005563545 + - 0.8762828225 + - - 6.87925e-05 + - 1.1538965598 + - -0.8754519374 + - - -6.49644e-05 + - 1.1538327948 + - 0.8760100669 + - - -1.2731170754 + - -1.0011546949 + - 0.8756073863 + - - -1.273084877 + - -1.0007647468 + - -0.8757149441 + - - -2.5421874427 + - 1.1523444634 + - 0.8754557726 + - - -2.5418788343 + - 1.1530993734 + - -0.8744093728 + - - -3.8458214254 + - -0.9985109456 + - -0.8814672108 + - - -3.8461468777 + - -0.9993065193 + - 0.8801570286 + - - -4.7087573963 + - 0.2621482503 + - -0.000246437 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index 9b8120bc81..d577e3ba47 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.15708189156727 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.1955477999 + - -0.2083404981 + - -0.0001215986 + - - 1.8750168132 + - 0.5509055346 + - -5.37103e-05 + - - 0.6637683429 + - -0.3729388396 + - 0.000181178 + - - -0.6637739314 + - 0.3730078267 + - 0.0002246244 + - - -1.8749872816 + - -0.550883958 + - -2.99311e-05 + - - -3.1955690337 + - 0.2082708596 + - -0.0001410833 + - - 4.0499066203 + - 0.4695081734 + - -0.0007036947 + - - 3.2772529329 + - -0.8490850502 + - -0.880688869 + - - 3.2778293489 + - -0.8483026542 + - 0.8809594984 + - - 1.8263921218 + - 1.2065434371 + - -0.8750444335 + - - 1.8266088529 + - 1.2067778849 + - 0.8747731932 + - - 0.71074179 + - -1.0303161045 + - -0.8754464317 + - - 0.7109178612 + - -1.030181554 + - 0.8758992914 + - - -0.7107875656 + - 1.0304404994 + - -0.8753590055 + - - -0.7109102367 + - 1.0301879955 + - 0.8759899785 + - - -1.8265589175 + - -1.2067446069 + - 0.8748047586 + - - -1.8263018365 + - -1.2065315036 + - -0.8750104565 + - - -3.2773431637 + - 0.8489295151 + - -0.8807641873 + - - -3.2778953987 + - 0.8483013347 + - 0.8808861239 + - - -4.0498686646 + - -0.4696529174 + - -0.0006526409 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index bc20f1bf37..bc544220b1 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -27,6 +27,150 @@ adjacency_list: | 25 H u0 p0 c0 {8,S} 26 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.71895164988871 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.458593447 + - -0.2568920731 + - -0.0002872257 + - - 3.1621170182 + - 0.5427116901 + - -0.0002163277 + - - 1.9230270194 + - -0.3434475528 + - 0.0002172689 + - - 0.6191612573 + - 0.4433728154 + - 0.0003346967 + - - -0.619150858 + - -0.4432544033 + - 0.0002886118 + - - -1.923045819 + - 0.343516493 + - 0.0002682798 + - - -3.1620747621 + - -0.5427297408 + - -0.0001640554 + - - -4.4586236991 + - 0.2567543967 + - -0.0003320426 + - - 5.3334864393 + - 0.3942469978 + - -0.0008785279 + - - 4.5203494504 + - -0.8998815198 + - -0.8808355767 + - - 4.5209534771 + - -0.8990961295 + - 0.8807906456 + - - 3.1335209207 + - 1.1994200492 + - -0.8752889069 + - - 3.133873542 + - 1.1998487529 + - 0.8745456707 + - - 1.9498566512 + - -1.0017562806 + - 0.8759755536 + - - 1.9494927513 + - -1.0020448877 + - -0.8753358095 + - - 0.5932538497 + - 1.1016499382 + - -0.8753312939 + - - 0.5933173756 + - 1.1015366448 + - 0.8760864862 + - - -0.593237144 + - -1.1014291241 + - -0.8754545143 + - - -0.5932846011 + - -1.1015245807 + - 0.8759601605 + - - -1.9495824685 + - 1.0021580325 + - -0.8752491605 + - - -1.9498798259 + - 1.0017737342 + - 0.876064833 + - - -3.1338057129 + - -1.1998162114 + - 0.8746350468 + - - -3.1333882013 + - -1.199486479 + - -0.8751978367 + - - -4.5204396388 + - 0.899632836 + - -0.8809570355 + - - -4.5210595859 + - 0.8990545861 + - 0.8806704098 + - - -5.3334489015 + - -0.3944761107 + - -0.0008553788 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index 7ed0a2b28b..6094432a9a 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.867278277750515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5370428903 + - -0.325406859 + - -5.6777e-05 + - - 1.2728706781 + - 0.5243570071 + - 7.17869e-05 + - - -2.379e-07 + - -0.3123760747 + - 6.29674e-05 + - - -1.2728708994 + - 0.5243574524 + - -6.38232e-05 + - - -2.53704286 + - -0.3254068562 + - 1.0665e-06 + - - 3.4366908575 + - 0.291085732 + - -9.26699e-05 + - - 2.5737988958 + - -0.9698548715 + - -0.8809029232 + - - 2.5739334443 + - -0.9699524154 + - 0.8807123559 + - - 1.2702337511 + - 1.1819268473 + - -0.874822122 + - - 1.2703170907 + - 1.181794692 + - 0.8750644118 + - - -4.32143e-05 + - -0.9715288961 + - 0.8757172581 + - - 4.30457e-05 + - -0.9716179143 + - -0.8755244109 + - - -1.2703040566 + - 1.181970913 + - 0.874796905 + - - -1.2702457829 + - 1.181751387 + - -0.8750896738 + - - -2.5737330135 + - -0.9701570493 + - -0.8806268662 + - - -2.5739966794 + - -0.9696506562 + - 0.8809881478 + - - -3.4366917652 + - 0.2910842149 + - -0.0003117366 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index afdcae13c8..8308771d58 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -22,6 +22,125 @@ adjacency_list: | 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.78088525131392 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.7091137553 + - 0.0007738227 + - -0.24002419 + - - -2.2212682886 + - -0.0022402004 + - -0.5633067178 + - - -1.3521965561 + - 0.0008982897 + - 0.6960529838 + - - 0.1191767774 + - 0.0003716889 + - 0.3773374113 + - - 0.8097084519 + - -1.1953455856 + - 0.203270167 + - - 2.1554122854 + - -1.1988705488 + - -0.1342479122 + - - 2.8329144843 + - -0.0002116532 + - -0.3054865838 + - - 2.1556470096 + - 1.1987305419 + - -0.1352097179 + - - 0.8100014259 + - 1.1957497115 + - 0.2025147778 + - - -4.3157795925 + - 0.0006604139 + - -1.1460851022 + - - -3.9839722675 + - -0.8787861354 + - 0.3460238295 + - - -3.9806120726 + - 0.8830624386 + - 0.3434527902 + - - -1.9664849306 + - 0.8699798624 + - -1.1718318573 + - - -1.9685578367 + - -0.878914131 + - -1.166098443 + - - -1.5982351647 + - 0.8800663853 + - 1.2982542974 + - - -1.5980150424 + - -0.8750320338 + - 1.3031860619 + - - 0.2857292425 + - -2.1350603275 + - 0.3397344579 + - - 2.6770205147 + - -2.13915946 + - -0.2610772796 + - - 3.8834107005 + - -0.0004275204 + - -0.5666445049 + - - 2.6774864666 + - 2.1387999759 + - -0.2628369116 + - - 0.2863189758 + - 2.1356741323 + - 0.3385213516 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index e5c3330f9c..602c66ca8a 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.43498261217925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2469921238 + - 1.387823997 + - -0.591766134 + - - 2.73617e-05 + - -7.78839e-05 + - 8.46728e-05 + - - -0.7396663587 + - -0.8650663025 + - -1.0207885584 + - - 1.3389918129 + - -0.6521328801 + - 0.3459339738 + - - -0.8463410271 + - 0.1293787171 + - 1.2666648467 + - - -0.6958539999 + - 1.8770009585 + - -0.8465209212 + - - 0.7771754752 + - 2.026347611 + - 0.1185321484 + - - 0.849337898 + - 1.3228975786 + - -1.5007378958 + - - -0.9300067372 + - -1.8638964574 + - -0.6215498819 + - - -1.7010509884 + - -0.4192626247 + - -1.2858687382 + - - -0.1545165969 + - -0.974047645 + - -1.9366917778 + - - 1.1902424042 + - -1.6479771095 + - 0.7697064132 + - - 1.9645903586 + - -0.7547538825 + - -0.5436598184 + - - 1.8876732034 + - -0.0532681799 + - 1.0764046772 + - - -1.8092412114 + - 0.5956115731 + - 1.0459908224 + - - -1.0399850934 + - -0.8505357419 + - 1.708927204 + - - -0.338388188 + - 0.7423300336 + - 2.0146949624 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index 3a7b3a9501..b84abdfc91 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 116.55011899429145 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7011717253 + - -1.0487884765 + - 0.0 + - - -1.45544043 + - 0.1311546295 + - 0.0 + - - -0.618094957 + - 1.2284270584 + - 0.0 + - - 0.618087528 + - 1.2284178303 + - 0.0 + - - 1.4554441441 + - 0.131154406 + - 0.0 + - - 0.7011750209 + - -1.0487841112 + - 0.0 + - - -1.2219527698 + - -1.9987508846 + - 0.0 + - - -2.5354902031 + - 0.1339871747 + - 0.0 + - - 2.5354922367 + - 0.1340198521 + - 0.0 + - - 1.2219532511 + - -1.9987441611 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index 3bf14848a0..348b1dbfd8 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.68506653042262 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9282350909 + - -0.1646306775 + - -0.0315783047 + - - 0.5616604805 + - 0.5068331443 + - 0.0362700298 + - - -0.574790355 + - -0.4490314527 + - 0.0109647041 + - - -1.9745322129 + - 0.0420158384 + - -0.02569173 + - - 2.0308171757 + - -0.7439755812 + - -0.95048316 + - - 2.0663935581 + - -0.8471641665 + - 0.8088273866 + - - 2.7348077534 + - 0.5682666109 + - -0.0035060782 + - - 0.4557560459 + - 1.2225942847 + - -0.7905093628 + - - 0.5038128202 + - 1.126489552 + - 0.9451515987 + - - -0.3764963465 + - -1.5048774147 + - 0.1458197629 + - - -2.6915390235 + - -0.7676188459 + - -0.1553700459 + - - -2.2425110191 + - 0.5733411431 + - 0.8986819102 + - - -2.1244789852 + - 0.761823303 + - -0.8384002067 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index 220601325c..f63579a11a 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.024578117452519 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6964099293 + - 1.3030824096 + - -0.0155227676 + - - 0.0003292049 + - 1.34393e-05 + - 0.1590986915 + - - 1.4771993735 + - -0.0487355014 + - -0.0155610517 + - - -0.7808182759 + - -1.254336954 + - -0.0155169454 + - - -1.6923546524 + - 1.2918425177 + - 0.4323452953 + - - -0.1296282992 + - 2.126535244 + - 0.4238394599 + - - -0.833479261 + - 1.5484365969 + - -1.0813880933 + - - 1.7588072198 + - -0.0567460534 + - -1.0812841714 + - - 1.9658983665 + - 0.8204928544 + - 0.4295790801 + - - 1.906654706 + - -0.9498548987 + - 0.4270504829 + - - -1.7706360285 + - -1.1807853322 + - 0.4400841389 + - - -0.9415377815 + - -1.4852875799 + - -1.0813118414 + - - -0.2655265086 + - -2.1147737102 + - 0.4160980882 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index 6f718f62e0..371f5e52cf 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.36239579437145963 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9518210188 + - -0.0782432585 + - 3.0324e-05 + - - 0.5316941586 + - 0.3956457286 + - -6.66705e-05 + - - -0.5316896242 + - -0.3956274527 + - -5.97892e-05 + - - -1.9518243738 + - 0.0782341778 + - 3.22215e-05 + - - 2.0030571038 + - -1.1674792225 + - -0.0011566085 + - - 2.4894947722 + - 0.2873970374 + - 0.8777395885 + - - 2.4903173844 + - 0.2893737366 + - -0.8763365972 + - - 0.3778088165 + - 1.4729179276 + - -4.06378e-05 + - - -0.3777942127 + - -1.4728984395 + - -4.34668e-05 + - - -2.4901870164 + - -0.2890817704 + - -0.8765450334 + - - -2.4896049588 + - -0.2877529067 + - 0.8775297991 + - - -2.0030989648 + - 1.1674684664 + - -0.0007635589 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: From 414056d0af722df1ac2b628f94d11eb08fc27078 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Wed, 27 May 2020 16:58:56 -0400 Subject: [PATCH 10/75] Add DLPNO-CCSD(T)-F12/cc-pVTZ-F12//wB97M-V/def2-TZVPD calculations NormalPNO --- input/reference_sets/main/(E)-Diazene.yml | 34 +++++ .../main/(Methylamino)methyl.yml | 59 +++++++ .../main/(Methylthio)cyclopentane.yml | 109 +++++++++++++ .../main/(Methylthio)ethane.yml | 74 +++++++++ .../reference_sets/main/(R)-(-)-2-Butanol.yml | 89 +++++++++++ input/reference_sets/main/(Z)-2-Pentene.yml | 89 +++++++++++ .../main/1-(Methylthio)butane.yml | 104 +++++++++++++ input/reference_sets/main/1-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/1-Butene.yml | 74 +++++++++ input/reference_sets/main/1-Butyne.yml | 64 ++++++++ input/reference_sets/main/1-Hydroxyethyl.yml | 54 +++++++ .../main/1-Methyl-1H-Pyrrole.yml | 79 ++++++++++ .../main/1-Methylcyclopentene.yml | 94 ++++++++++++ input/reference_sets/main/1-Methylethenyl.yml | 54 +++++++ input/reference_sets/main/1-Pentanethiol.yml | 104 +++++++++++++ input/reference_sets/main/1-Pentanol.yml | 104 +++++++++++++ input/reference_sets/main/1-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/1-Propanol.yml | 74 +++++++++ input/reference_sets/main/1-Propenyl.yml | 54 +++++++ .../reference_sets/main/1-Propynyl anion.yml | 44 ++++++ input/reference_sets/main/1-Propynyl.yml | 44 ++++++ .../reference_sets/main/11-Dichloroethane.yml | 54 +++++++ .../reference_sets/main/11-Dichloroethene.yml | 44 ++++++ .../reference_sets/main/11-Difluoroethane.yml | 54 +++++++ .../reference_sets/main/11-Difluoroethene.yml | 44 ++++++ .../main/11-Dimethoxyethane.yml | 94 ++++++++++++ .../main/111-Trichloroethane.yml | 54 +++++++ input/reference_sets/main/12-Butadiene.yml | 64 ++++++++ .../reference_sets/main/12-Butanediamine.yml | 104 +++++++++++++ .../reference_sets/main/12-Diaminopropane.yml | 89 +++++++++++ .../reference_sets/main/12-Dichloroethane.yml | 54 +++++++ .../main/12-Difluoroacetylene.yml | 34 +++++ .../reference_sets/main/12-Difluoroethane.yml | 54 +++++++ .../main/12-Dimethoxyethane.yml | 94 ++++++++++++ .../reference_sets/main/12-Ethanedithiol.yml | 64 ++++++++ .../main/12-Propadienyl anion.yml | 44 ++++++ .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 64 ++++++++ input/reference_sets/main/13-Butadiyne.yml | 44 ++++++ .../main/13-Dithiane-2-thione.yml | 64 ++++++++ .../reference_sets/main/13-Propanedithiol.yml | 79 ++++++++++ input/reference_sets/main/135-Triazine.yml | 59 +++++++ input/reference_sets/main/135-Trioxane.yml | 74 +++++++++ .../reference_sets/main/14-Butanedithiol.yml | 94 ++++++++++++ .../main/14-Difluorobenzene.yml | 74 +++++++++ input/reference_sets/main/14-Dioxane.yml | 84 ++++++++++ input/reference_sets/main/15-Hexadiene.yml | 94 ++++++++++++ input/reference_sets/main/1H-124-Triazole.yml | 54 +++++++ input/reference_sets/main/1H-Imidazole.yml | 59 +++++++ input/reference_sets/main/1H-Pyrazole.yml | 59 +++++++ .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/2-Butyne.yml | 64 ++++++++ .../reference_sets/main/2-Butynedinitrile.yml | 44 ++++++ input/reference_sets/main/2-Chlorobutane.yml | 84 ++++++++++ input/reference_sets/main/2-Chloroethanol.yml | 59 +++++++ input/reference_sets/main/2-Hydroxyethyl.yml | 54 +++++++ .../reference_sets/main/2-Methoxypropane.yml | 89 +++++++++++ .../main/2-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-1-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-1-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 104 +++++++++++++ .../main/2-Methyl-2-(methylthio)propane.yml | 104 +++++++++++++ .../main/2-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-2-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-2-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-2H-tetrazole.yml | 64 ++++++++ .../main/2-Methylpropanamide.yml | 89 +++++++++++ .../reference_sets/main/2-Methylthiophene.yml | 74 +++++++++ input/reference_sets/main/2-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/2-Propanol.yml | 74 +++++++++ input/reference_sets/main/2-Propynyl.yml | 44 ++++++ input/reference_sets/main/2-Propynylidyne.yml | 34 +++++ .../main/22-Dimethyl-1-propanethiol.yml | 104 +++++++++++++ input/reference_sets/main/23-Butanedione.yml | 74 +++++++++ .../main/23-Dihydrothiophene.yml | 69 +++++++++ .../reference_sets/main/23-Dimethylbutane.yml | 114 ++++++++++++++ .../main/25-Dihydrothiophene.yml | 69 +++++++++ .../main/3-Ethylsulphinyl-1-propene.yml | 99 ++++++++++++ .../main/3-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanone.yml | 94 ++++++++++++ .../main/3-Methylenepentane.yml | 104 +++++++++++++ .../reference_sets/main/3-Methylisoxazole.yml | 69 +++++++++ .../reference_sets/main/3-Methylthiophene.yml | 74 +++++++++ .../main/34-Dihydro-2H-pyran.yml | 84 ++++++++++ .../main/4-Methylene-2-oxetanone.yml | 64 ++++++++ .../reference_sets/main/4-Methylthiazole.yml | 69 +++++++++ .../main/4-Thiazolecarbonitrile.yml | 59 +++++++ .../main/45-Dihydro-2-methyl-oxazole.yml | 79 ++++++++++ .../reference_sets/main/5-Methylisoxazole.yml | 69 +++++++++ input/reference_sets/main/Acetaldehyde.yml | 49 ++++++ input/reference_sets/main/Acetaldoxime.yml | 59 +++++++ input/reference_sets/main/Acetic acid.yml | 54 +++++++ input/reference_sets/main/Acetone.yml | 64 ++++++++ input/reference_sets/main/Acetonyl.yml | 59 +++++++ input/reference_sets/main/Acetyl chloride.yml | 49 ++++++ input/reference_sets/main/Acetyl.yml | 44 ++++++ input/reference_sets/main/Acetylene.yml | 34 +++++ input/reference_sets/main/Adamantane.yml | 144 ++++++++++++++++++ input/reference_sets/main/Allene.yml | 49 ++++++ input/reference_sets/main/Allyl.yml | 54 +++++++ input/reference_sets/main/Amidogen.yml | 29 ++++ input/reference_sets/main/Aminomethyl.yml | 44 ++++++ input/reference_sets/main/Aminomethylium.yml | 44 ++++++ input/reference_sets/main/Ammonia.yml | 34 +++++ input/reference_sets/main/Ammonium.yml | 39 +++++ input/reference_sets/main/Aniline.yml | 84 ++++++++++ input/reference_sets/main/Anisole.yml | 94 ++++++++++++ input/reference_sets/main/Azanide.yml | 29 ++++ input/reference_sets/main/Benzaldehyde.yml | 84 ++++++++++ input/reference_sets/main/Benzene.yml | 74 +++++++++ input/reference_sets/main/Benzenethiol.yml | 79 ++++++++++ input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 84 ++++++++++ .../main/Bicyclo1.1.0butane.yml | 64 ++++++++ input/reference_sets/main/Butanamide.yml | 89 +++++++++++ input/reference_sets/main/Carbon dioxide.yml | 29 ++++ .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 24 +++ input/reference_sets/main/Carbonic acid.yml | 44 ++++++ .../main/Carbonoxidesulfide.yml | 29 ++++ .../reference_sets/main/Chlorine fluoride.yml | 24 +++ .../reference_sets/main/Chlorine monoxide.yml | 24 +++ .../main/Chloro hypochlorite.yml | 29 ++++ input/reference_sets/main/Chloroacetylene.yml | 34 +++++ input/reference_sets/main/Chlorobenzene.yml | 74 +++++++++ .../reference_sets/main/Chlorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Chloroethane.yml | 54 +++++++ input/reference_sets/main/Chloroform.yml | 39 +++++ input/reference_sets/main/Chloroformyl.yml | 29 ++++ input/reference_sets/main/Chloromethane.yml | 39 +++++ input/reference_sets/main/Chloromethyl.yml | 34 +++++ input/reference_sets/main/Chloromethylene.yml | 29 ++++ .../main/Chlorooxy hypochlorite.yml | 34 +++++ .../main/Chlorotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Cyanato.yml | 29 ++++ input/reference_sets/main/Cyanic acid.yml | 34 +++++ input/reference_sets/main/Cyanic fluoride.yml | 29 ++++ input/reference_sets/main/Cyanide.yml | 24 +++ .../reference_sets/main/Cyanogen chloride.yml | 29 ++++ input/reference_sets/main/Cyanogen.yml | 34 +++++ input/reference_sets/main/Cyclobutane.yml | 74 +++++++++ input/reference_sets/main/Cyclobutene.yml | 64 ++++++++ input/reference_sets/main/Cyclobutylamine.yml | 84 ++++++++++ input/reference_sets/main/Cyclohexane.yml | 104 +++++++++++++ input/reference_sets/main/Cyclohexanone.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentadiene.yml | 69 +++++++++ .../reference_sets/main/Cyclopentanamine.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentane.yml | 89 +++++++++++ .../reference_sets/main/Cyclopentanethiol.yml | 94 ++++++++++++ input/reference_sets/main/Cyclopentene.yml | 79 ++++++++++ .../reference_sets/main/Cycloprop-1-enyl.yml | 44 ++++++ .../reference_sets/main/Cycloprop-2-enyl.yml | 44 ++++++ input/reference_sets/main/Cyclopropane.yml | 59 +++++++ .../main/Cyclopropanecarbonitrile.yml | 64 ++++++++ input/reference_sets/main/Cyclopropene.yml | 49 ++++++ .../main/Cyclopropenylidene.yml | 39 +++++ input/reference_sets/main/Diazenyl.yml | 29 ++++ input/reference_sets/main/Diazynium.yml | 29 ++++ input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 34 +++++ input/reference_sets/main/Dichloromethane.yml | 39 +++++ input/reference_sets/main/Dichloromethyl.yml | 34 +++++ .../reference_sets/main/Dichloromethylene.yml | 29 ++++ .../reference_sets/main/Diethyl sulfoxide.yml | 94 ++++++++++++ .../main/Diethylhydroxylamine.yml | 99 ++++++++++++ input/reference_sets/main/Difluorine.yml | 24 +++ .../main/Difluorodichloromethane.yml | 39 +++++ .../reference_sets/main/Difluorodioxidane.yml | 34 +++++ .../reference_sets/main/Difluoromethylene.yml | 29 ++++ .../reference_sets/main/Difluorophosgene.yml | 34 +++++ .../main/Dihydro-2-(3H)-thiophenone.yml | 74 +++++++++ .../main/Dihydro-3-(2H)-thiophenone.yml | 74 +++++++++ input/reference_sets/main/Dihydrogen.yml | 24 +++ .../reference_sets/main/Dimethoxymethane.yml | 79 ++++++++++ .../main/Dimethyl disulfide.yml | 64 ++++++++ .../main/Dimethyl ester sulfurous acid.yml | 74 +++++++++ input/reference_sets/main/Dimethyl ether.yml | 59 +++++++ .../reference_sets/main/Dimethyl sulfate.yml | 79 ++++++++++ .../reference_sets/main/Dimethyl sulfide.yml | 59 +++++++ .../main/Dimethyl sulfoxide.yml | 64 ++++++++ input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen dioxide.yml | 34 +++++ .../main/Dinitrogen pentoxide.yml | 49 ++++++ .../main/Dinitrogen tetraoxide.yml | 44 ++++++ .../main/Dinitrogen trioxide.yml | 39 +++++ input/reference_sets/main/Dinitrogen.yml | 24 +++ input/reference_sets/main/Dioxidanide.yml | 29 ++++ input/reference_sets/main/Dioxidanyl.yml | 29 ++++ input/reference_sets/main/Dioxirane.yml | 39 +++++ input/reference_sets/main/Dioxygen.yml | 24 +++ input/reference_sets/main/Dioxymethyl.yml | 39 +++++ .../reference_sets/main/Disulfur monoxide.yml | 29 ++++ input/reference_sets/main/Disulfur.yml | 24 +++ input/reference_sets/main/Ethane.yml | 54 +++++++ .../reference_sets/main/Ethanedithioamide.yml | 64 ++++++++ input/reference_sets/main/Ethanethiol.yml | 59 +++++++ input/reference_sets/main/Ethanol.yml | 59 +++++++ input/reference_sets/main/Ethenol.yml | 49 ++++++ input/reference_sets/main/Ethoxide.yml | 54 +++++++ input/reference_sets/main/Ethoxy.yml | 54 +++++++ .../main/Ethoxyacetonitrile.yml | 79 ++++++++++ input/reference_sets/main/Ethoxyethene.yml | 79 ++++++++++ input/reference_sets/main/Ethyl acetate.yml | 84 ++++++++++ .../main/Ethyl methyl sulfite.yml | 89 +++++++++++ .../main/Ethyl propyl sulfide.yml | 104 +++++++++++++ input/reference_sets/main/Ethyl.yml | 49 ++++++ input/reference_sets/main/Ethylbenzene.yml | 104 +++++++++++++ .../reference_sets/main/Ethylcyclobutane.yml | 104 +++++++++++++ input/reference_sets/main/Ethylene glycol.yml | 64 ++++++++ input/reference_sets/main/Ethylene.yml | 44 ++++++ input/reference_sets/main/Ethylenediamine.yml | 74 +++++++++ input/reference_sets/main/Ethylidene.yml | 44 ++++++ input/reference_sets/main/Ethylidyne.yml | 39 +++++ input/reference_sets/main/Ethynol anion.yml | 34 +++++ input/reference_sets/main/Fluoroacetylene.yml | 34 +++++ input/reference_sets/main/Fluorobenzene.yml | 74 +++++++++ .../reference_sets/main/Fluorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Fluoroethane.yml | 54 +++++++ input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 29 ++++ input/reference_sets/main/Fluoromethylene.yml | 29 ++++ .../reference_sets/main/Fluoromethylidyne.yml | 24 +++ input/reference_sets/main/Fluorooxidanyl.yml | 24 +++ .../main/Formaldehyde cation.yml | 34 +++++ input/reference_sets/main/Formaldehyde.yml | 34 +++++ input/reference_sets/main/Formate.yml | 34 +++++ input/reference_sets/main/Formic acid.yml | 39 +++++ input/reference_sets/main/Formyl anion.yml | 29 ++++ input/reference_sets/main/Formyl chloride.yml | 34 +++++ input/reference_sets/main/Formyl fluoride.yml | 34 +++++ input/reference_sets/main/Formyl.yml | 29 ++++ input/reference_sets/main/Formyloxidanyl.yml | 34 +++++ input/reference_sets/main/Fulminic acid.yml | 34 +++++ input/reference_sets/main/Fulvene.yml | 74 +++++++++ input/reference_sets/main/Furan.yml | 59 +++++++ input/reference_sets/main/Glyoxal.yml | 44 ++++++ input/reference_sets/main/Hydrazine.yml | 44 ++++++ .../main/Hydrazinecarbothioamide.yml | 64 ++++++++ input/reference_sets/main/Hydrazino.yml | 39 +++++ input/reference_sets/main/Hydrazoic acid.yml | 34 +++++ .../reference_sets/main/Hydrogen chloride.yml | 24 +++ .../reference_sets/main/Hydrogen cyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen fluoride.yml | 24 +++ .../main/Hydrogen isocyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen peroxide.yml | 34 +++++ .../reference_sets/main/Hydrogen sulfide.yml | 29 ++++ input/reference_sets/main/Hydroxide.yml | 24 +++ input/reference_sets/main/Hydroxyformyl.yml | 34 +++++ input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 39 +++++ input/reference_sets/main/Hydroxymethyl.yml | 39 +++++ .../reference_sets/main/Hydroxymethylene.yml | 34 +++++ .../reference_sets/main/Hydroxymethylium.yml | 39 +++++ .../main/Hydroxyoxomethylium.yml | 34 +++++ .../reference_sets/main/Hypochlorous acid.yml | 29 ++++ .../reference_sets/main/Hypoflorous acid.yml | 29 ++++ input/reference_sets/main/Hypofluorite.yml | 24 +++ input/reference_sets/main/Imidogen.yml | 24 +++ input/reference_sets/main/Iminomethyl.yml | 34 +++++ input/reference_sets/main/Isobutene.yml | 74 +++++++++ input/reference_sets/main/Isocyanic acid.yml | 34 +++++ .../reference_sets/main/Isofulminic acid.yml | 34 +++++ input/reference_sets/main/Isoprene.yml | 79 ++++++++++ input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 49 ++++++ .../main/Metadifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Methane.yml | 39 +++++ input/reference_sets/main/Methanethiol.yml | 44 ++++++ input/reference_sets/main/Methanide.yml | 34 +++++ input/reference_sets/main/Methanimine.yml | 39 +++++ input/reference_sets/main/Methanol.yml | 44 ++++++ input/reference_sets/main/Methoxide.yml | 39 +++++ input/reference_sets/main/Methoxy.yml | 39 +++++ .../main/Methoxyacetonitrile.yml | 64 ++++++++ input/reference_sets/main/Methyl fluoride.yml | 39 +++++ input/reference_sets/main/Methyl formate.yml | 54 +++++++ .../main/Methyl hydroperoxide.yml | 49 ++++++ input/reference_sets/main/Methyl nitrate.yml | 54 +++++++ input/reference_sets/main/Methyl nitrite.yml | 49 ++++++ .../main/Methyl propyl ether.yml | 89 +++++++++++ input/reference_sets/main/Methyl.yml | 34 +++++ .../main/Methylamidogen anion.yml | 44 ++++++ input/reference_sets/main/Methylamidogen.yml | 44 ++++++ input/reference_sets/main/Methylamine.yml | 49 ++++++ .../main/Methylcyclopentane.yml | 104 +++++++++++++ .../main/Methylene fluoride.yml | 39 +++++ input/reference_sets/main/Methylene.yml | 29 ++++ .../main/Methyleneamidogen anion.yml | 34 +++++ .../reference_sets/main/Methyleneamidogen.yml | 34 +++++ input/reference_sets/main/Methylidyne.yml | 24 +++ input/reference_sets/main/Methylium.yml | 34 +++++ .../main/Methylperoxy anion.yml | 44 ++++++ input/reference_sets/main/Methylperoxy.yml | 44 ++++++ input/reference_sets/main/Methylthiirane.yml | 64 ++++++++ input/reference_sets/main/Nitrate.yml | 34 +++++ input/reference_sets/main/Nitric acid.yml | 39 +++++ input/reference_sets/main/Nitric oxide.yml | 24 +++ input/reference_sets/main/Nitrilomethyl.yml | 24 +++ input/reference_sets/main/Nitrite.yml | 29 ++++ input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 29 ++++ input/reference_sets/main/Nitromethane.yml | 49 ++++++ input/reference_sets/main/Nitronium.yml | 29 ++++ input/reference_sets/main/Nitrooxidanyl.yml | 34 +++++ .../reference_sets/main/Nitrosyl chloride.yml | 29 ++++ .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 34 +++++ input/reference_sets/main/Nitrous oxide.yml | 29 ++++ input/reference_sets/main/Nitroxyl.yml | 34 +++++ input/reference_sets/main/Nitryl chloride.yml | 34 +++++ input/reference_sets/main/Octasulfur.yml | 54 +++++++ .../main/Orthodifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Oxetane.yml | 64 ++++++++ input/reference_sets/main/Oxirane.yml | 49 ++++++ input/reference_sets/main/Oxoethenyl.yml | 34 +++++ input/reference_sets/main/Oxomethylium.yml | 29 ++++ input/reference_sets/main/Oxonium.yml | 34 +++++ .../reference_sets/main/Oxygen difluoride.yml | 29 ++++ input/reference_sets/main/Ozone.yml | 29 ++++ .../main/Peroxyhypochlorous acid.yml | 34 +++++ .../main/Peroxynitrous acid.yml | 39 +++++ input/reference_sets/main/Phenide.yml | 69 +++++++++ input/reference_sets/main/Phenol.yml | 79 ++++++++++ input/reference_sets/main/Phenolate.yml | 74 +++++++++ input/reference_sets/main/Phenoxy.yml | 74 +++++++++ input/reference_sets/main/Phenyl.yml | 69 +++++++++ input/reference_sets/main/Phenylethene.yml | 94 ++++++++++++ input/reference_sets/main/Phenylium.yml | 69 +++++++++ input/reference_sets/main/Phosgene.yml | 34 +++++ input/reference_sets/main/Piperidine.yml | 99 ++++++++++++ .../reference_sets/main/Propadienylidene.yml | 39 +++++ input/reference_sets/main/Propanamide.yml | 74 +++++++++ input/reference_sets/main/Propane.yml | 69 +++++++++ input/reference_sets/main/Propene.yml | 59 +++++++ input/reference_sets/main/Propionaldehyde.yml | 64 ++++++++ input/reference_sets/main/Propyl.yml | 64 ++++++++ input/reference_sets/main/Propylene oxide.yml | 64 ++++++++ input/reference_sets/main/Propyne.yml | 49 ++++++ input/reference_sets/main/Propynylidene.yml | 39 +++++ input/reference_sets/main/Pyridine.yml | 69 +++++++++ input/reference_sets/main/Pyrrolidine.yml | 84 ++++++++++ .../main/S-Ethyl thioacetate.yml | 84 ++++++++++ .../main/S-Isopropyl thioacetate.yml | 99 ++++++++++++ input/reference_sets/main/Succinic acid.yml | 84 ++++++++++ input/reference_sets/main/Succinonitrile.yml | 64 ++++++++ input/reference_sets/main/Sulfanyl.yml | 24 +++ .../main/Sulfur Hexafluoride.yml | 49 ++++++ input/reference_sets/main/Sulfur dioxide.yml | 29 ++++ input/reference_sets/main/Sulfur monoxide.yml | 24 +++ input/reference_sets/main/Sulfur trioxide.yml | 34 +++++ input/reference_sets/main/Sulfuric acid.yml | 49 ++++++ .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 39 +++++ .../main/Tetrafluoroethylene.yml | 44 ++++++ .../main/Tetrafluoromethane.yml | 39 +++++ .../main/Tetrahydro-2-methylthiophene.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-pyran.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-thiopyran.yml | 94 ++++++++++++ .../main/Tetrahydro-3-methylthiophene.yml | 94 ++++++++++++ input/reference_sets/main/Tetrahydrofuran.yml | 79 ++++++++++ .../main/Tetrahydrothiophene.yml | 79 ++++++++++ .../main/Tetramethylthiourea.yml | 114 ++++++++++++++ input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thiirane.yml | 49 ++++++ input/reference_sets/main/Thioacetamide.yml | 59 +++++++ input/reference_sets/main/Thiophene.yml | 59 +++++++ input/reference_sets/main/Thiourea.yml | 54 +++++++ input/reference_sets/main/Toluene.yml | 89 +++++++++++ input/reference_sets/main/Trichloromethyl.yml | 34 +++++ input/reference_sets/main/Trifluoromethyl.yml | 34 +++++ input/reference_sets/main/Trimethylamine.yml | 79 ++++++++++ .../reference_sets/main/Trimethylthiirane.yml | 94 ++++++++++++ input/reference_sets/main/Trioxidane.yml | 39 +++++ input/reference_sets/main/Trioxidanyl.yml | 34 +++++ input/reference_sets/main/Vinoxide.yml | 44 ++++++ input/reference_sets/main/Vinoxy.yml | 44 ++++++ input/reference_sets/main/Vinyl anion.yml | 39 +++++ input/reference_sets/main/Vinyl chloride.yml | 44 ++++++ input/reference_sets/main/Vinyl ether.yml | 69 +++++++++ input/reference_sets/main/Vinyl fluoride.yml | 44 ++++++ input/reference_sets/main/Vinyl.yml | 39 +++++ input/reference_sets/main/Vinylidene.yml | 34 +++++ input/reference_sets/main/Water.yml | 29 ++++ .../main/cis-12-Dichloroethene.yml | 44 ++++++ input/reference_sets/main/cyclohexene.yml | 94 ++++++++++++ .../main/gammaButyrolactone.yml | 74 +++++++++ input/reference_sets/main/iso-Butane.yml | 84 ++++++++++ input/reference_sets/main/iso-Butyl.yml | 79 ++++++++++ input/reference_sets/main/iso-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/iso-Propyl.yml | 64 ++++++++ input/reference_sets/main/meta-Xylene.yml | 104 +++++++++++++ input/reference_sets/main/n-Butane.yml | 84 ++++++++++ input/reference_sets/main/n-Butyl.yml | 79 ++++++++++ input/reference_sets/main/n-Heptane.yml | 129 ++++++++++++++++ input/reference_sets/main/n-Hexane.yml | 114 ++++++++++++++ input/reference_sets/main/n-Octane.yml | 144 ++++++++++++++++++ input/reference_sets/main/n-Pentane.yml | 99 ++++++++++++ .../reference_sets/main/n-Propyl benzene.yml | 119 +++++++++++++++ input/reference_sets/main/neo-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/o-Benzyne.yml | 64 ++++++++ input/reference_sets/main/sec-Butyl.yml | 79 ++++++++++ input/reference_sets/main/t-Butyl.yml | 79 ++++++++++ input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 406 files changed, 23459 insertions(+) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index f53eb80ebe..862912c979 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -73,6 +73,40 @@ calculated_data: - N - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.32368242106043 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1730442229 + - -0.6596028169 + - -0.0 + - - 0.5865048061 + - 0.1884634825 + - 0.0 + - - -0.5865048061 + - -0.1884634825 + - 0.0 + - - -1.1730442229 + - 0.6596028169 + - -0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index 7dcf573a22..2a742f5d24 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -129,6 +129,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.870373814793126 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1838140816 + - -0.1872417005 + - -0.0320270848 + - - -0.0934385042 + - 0.4746567349 + - 0.1276855821 + - - -1.2477529659 + - -0.2520396478 + - -0.075347621 + - - 1.3625336034 + - -0.5222112089 + - -1.0603757763 + - - 1.2168325627 + - -1.061499438 + - 0.6192905411 + - - 1.9869267232 + - 0.4846724903 + - 0.266153164 + - - -0.1191367086 + - 1.4200348882 + - -0.2194129818 + - - -2.1826033478 + - 0.2863363039 + - -0.0636222346 + - - -1.2268499981 + - -1.2942420904 + - 0.2084164479 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 7eeffcb737..e3d601e662 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -238,6 +238,115 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.258520823944545 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5817969765 + - -0.4925082795 + - 0.002442184 + - - 1.2430187211 + - 0.6318056049 + - 0.4359501353 + - - 0.0041061973 + - 0.1425400932 + - -0.8020155329 + - - -1.2117700787 + - 1.0598821729 + - -0.6532983667 + - - -1.9982088261 + - 0.4757479043 + - 0.5333083007 + - - -1.5953215938 + - -1.0166493058 + - 0.6102942745 + - - -0.5954784102 + - -1.2387203378 + - -0.5368197411 + - - 2.8787116028 + - -0.3577191822 + - -1.0376954669 + - - 2.3117905356 + - -1.5330100564 + - 0.1758478173 + - - 3.4270044453 + - -0.2437689324 + - 0.641689732 + - - 0.4687422086 + - 0.2220611775 + - -1.7863867723 + - - -1.8024989899 + - 0.9916202814 + - -1.5701305205 + - - -0.9378085981 + - 2.106237852 + - -0.5160957507 + - - -3.0719599117 + - 0.6070869022 + - 0.3999016723 + - - -1.7269091554 + - 0.9892196569 + - 1.4557255004 + - - -2.4544799452 + - -1.6812461135 + - 0.5213334892 + - - -1.1228976244 + - -1.2301033481 + - 1.5684482299 + - - -1.119479884 + - -1.5611070422 + - -1.4418185142 + - - 0.1507401891 + - -1.9999143582 + - -0.3094882922 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index 77df87707f..29c84249c1 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.079245030296178 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8112080904 + - -0.5538418082 + - 0.2596124159 + - - 0.9379615325 + - 0.4392593564 + - -0.4905406664 + - - -0.7082575792 + - 0.6783094368 + - 0.2193537927 + - - -1.4407965018 + - -0.9290274233 + - -0.1384615736 + - - 1.9382958816 + - -0.2475109117 + - 1.2978688762 + - - 2.796996313 + - -0.6223198531 + - -0.2048339915 + - - 1.3736762081 + - -1.552454952 + - 0.2529628127 + - - 0.8240625648 + - 0.1510948298 + - -1.5378002544 + - - 1.3914591883 + - 1.4312162405 + - -0.4803831133 + - - -1.4028206522 + - -1.1421506994 + - -1.2068655822 + - - -0.9560668563 + - -1.73048545 + - 0.4159173083 + - - -2.483720107 + - -0.8786809434 + - 0.1698122054 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index d46bc2ee72..0f31cc3bb7 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -69.15495856484759 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7777698531 + - 0.6798566149 + - -0.0003000975 + - - -0.4750007067 + - -0.0309294297 + - -0.323876803 + - - -0.4698823182 + - -1.355523172 + - 0.2110569821 + - - 0.7287359612 + - 0.6834089824 + - 0.263771209 + - - 2.0521871431 + - 0.0297676589 + - -0.1096171146 + - - -1.906771242 + - 0.752032088 + - 1.0810546458 + - - -2.6326502573 + - 0.1391973589 + - -0.412717985 + - - -1.784774857 + - 1.6863192208 + - -0.422127535 + - - -0.3509077731 + - -0.0832469638 + - -1.4150671848 + - - -1.2224848155 + - -1.8348836397 + - -0.1477136337 + - - 0.6099318772 + - 0.703594462 + - 1.3513167597 + - - 0.7097335322 + - 1.7213998732 + - -0.0793275165 + - - 2.1882992632 + - 0.0171294997 + - -1.1935560063 + - - 2.8935028006 + - 0.5697440546 + - 0.32571937 + - - 2.0862647498 + - -0.9997235367 + - 0.2441000652 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 20d4658dc4..edfb2a2094 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.655151115006019 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.034413879 + - -0.6880983926 + - 0.069869543 + - - 1.293039132 + - 0.6111313382 + - 0.1598824496 + - - 0.0136669879 + - 0.8336056509 + - -0.1213615624 + - - -1.0109633692 + - -0.1581324876 + - -0.5865427447 + - - -2.1548614555 + - -0.3077440956 + - 0.4170840861 + - - 2.5025954534 + - -0.9279820642 + - 1.0270581144 + - - 1.3932426082 + - -1.5220811505 + - -0.2079512744 + - - 2.8392710513 + - -0.6223613288 + - -0.6659905995 + - - 1.8848034688 + - 1.4583360052 + - 0.4944343078 + - - -0.3593678552 + - 1.8466200526 + - 0.0108887506 + - - -1.4199504234 + - 0.1816192445 + - -1.5431996792 + - - -0.5558268328 + - -1.1305698218 + - -0.7755469501 + - - -2.6300783461 + - 0.6554058662 + - 0.612765758 + - - -2.92048554 + - -0.9898360775 + - 0.0455644241 + - - -1.7859746291 + - -0.6937228054 + - 1.3683865178 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index 9f3b1719ff..bc54d05cba 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.964761951582673 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0193034339 + - -0.60632175 + - 0.1524916758 + - - 1.7308817727 + - 0.1458832732 + - 0.4590199826 + - - 0.8491049264 + - 0.3071638239 + - -0.7720406721 + - - -0.4494862551 + - 1.0610079608 + - -0.5103229653 + - - -1.6041067089 + - 0.2514462101 + - 0.62576078 + - - -2.0977192977 + - -1.1555877637 + - -0.3864521724 + - - 3.6404648218 + - -0.7152827093 + - 1.0420242258 + - - 3.6095876172 + - -0.085784054 + - -0.6047378369 + - - 2.8048932482 + - -1.6074242759 + - -0.22809348 + - - 1.9668332226 + - 1.1365446654 + - 0.861195317 + - - 1.1691743382 + - -0.374990988 + - 1.2372418232 + - - 1.4044572823 + - 0.8473996523 + - -1.546563516 + - - 0.6262895101 + - -0.6773660076 + - -1.1950407253 + - - -0.2363132523 + - 2.0282798848 + - -0.0495059653 + - - -0.9773692614 + - 1.2604556433 + - -1.44517174 + - - -2.5035712672 + - -0.8215185151 + - -1.3414631197 + - - -1.272426394 + - -1.8446710183 + - -0.5576160108 + - - -2.8788200047 + - -1.6816549041 + - 0.159383457 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index 611264f34d..7a482f8d6b 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.853034445713877 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3434386507 + - -0.2035145319 + - 0.0781710163 + - - 0.7505391674 + - 0.6591808408 + - -0.0469548703 + - - -0.4599567899 + - -0.2572204956 + - 0.0282264529 + - - -1.7754014636 + - 0.5109918036 + - -0.0396538553 + - - -2.9879684168 + - -0.4084804677 + - 0.0297995737 + - - 2.2035194074 + - -0.94620278 + - -1.0285676174 + - - 0.7344802761 + - 1.2544772492 + - -0.9602340844 + - - 0.7505280239 + - 1.3593690695 + - 0.7907300081 + - - -0.4172412829 + - -0.979988788 + - -0.7929989395 + - - -0.413734124 + - -0.8389423667 + - 0.9527618873 + - - -1.8070720312 + - 1.0945640256 + - -0.9648428582 + - - -1.813287999 + - 1.2346238656 + - 0.7803434986 + - - -2.9919103691 + - -0.9793044141 + - 0.9604047663 + - - -2.9830017678 + - -1.1232658982 + - -0.7954876782 + - - -3.920573528 + - 0.1540724601 + - -0.0213490488 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 4028accfde..582f275b6c 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.3609174916887963 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4341623737 + - -0.574278249 + - 1.75822e-05 + - - 0.6405420263 + - 0.7229588139 + - -2.54631e-05 + - - -0.8515723493 + - 0.5605281812 + - 2.3207e-05 + - - -1.5132139699 + - -0.5874979264 + - -1.03726e-05 + - - 1.2084674517 + - -1.1760302624 + - -0.8817679075 + - - 2.5048700277 + - -0.3695977419 + - -0.0002034086 + - - 1.2087739243 + - -1.1757790472 + - 0.8820538737 + - - 0.9194339284 + - 1.328012514 + - -0.8690200378 + - - 0.9194928248 + - 1.3281020986 + - 0.8688867673 + - - -1.4197524527 + - 1.4869095625 + - 7.2557e-05 + - - -2.5951896958 + - -0.6078307033 + - 8.1222e-06 + - - -1.005604493 + - -1.5440513388 + - -5.96874e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index 7f1ea22357..7939ae9136 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.32749813413245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5724692637 + - -0.4876776389 + - -8.49e-08 + - - 0.5502113893 + - 0.6503217514 + - -6.1526e-06 + - - -0.8287860259 + - 0.1623525706 + - 2.90625e-05 + - - -1.9496736591 + - -0.2618869399 + - -6.704e-06 + - - 1.4493583055 + - -1.1160099264 + - 0.8814192331 + - - 1.4490951318 + - -1.1162445252 + - -0.8812147812 + - - 2.58640995 + - -0.0876407667 + - -0.0002054904 + - - 0.6977654297 + - 1.2870094878 + - 0.8749607587 + - - 0.6977151954 + - 1.2869502722 + - -0.8750253593 + - - -2.9456698209 + - -0.6327230002 + - -3.10875e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index 4af786a6f5..5347ab0676 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -118,6 +118,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.062019004039117 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2248984126 + - -0.1626746116 + - -0.0103364277 + - - -0.0904753647 + - 0.5039563032 + - 0.0895778026 + - - -1.1639869944 + - -0.3403582148 + - -0.018920111 + - - 1.3889284995 + - -0.6078849461 + - -1.0013888908 + - - 1.3080882721 + - -0.9705261668 + - 0.7205818659 + - - 2.0262780743 + - 0.5517076045 + - 0.1735854344 + - - -0.2397203108 + - 1.5314199078 + - -0.2209122346 + - - -1.9782168674 + - 0.1704591698 + - 0.004046464 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 6af050f2b6..8dd2dbd525 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.68027740649797 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0644612223 + - 1.07187e-05 + - 0.0248116481 + - - -0.6201308261 + - 2.9462e-05 + - -0.0364115133 + - - 0.1735330808 + - -1.1126118901 + - -0.0130923258 + - - 1.4837052875 + - -0.7094576405 + - 0.0143315288 + - - 1.4837394476 + - 0.7094153363 + - 0.0143419538 + - - 0.1735782048 + - 1.1126361739 + - -0.0130766799 + - - -2.4204734533 + - 0.0009953267 + - 1.056422736 + - - -2.4506431414 + - 0.8820246716 + - -0.4826516207 + - - -2.4503826891 + - -0.8831459095 + - -0.4808399169 + - - -0.2620017633 + - -2.0981773299 + - -0.0233599997 + - - 2.3428533328 + - -1.3591526663 + - 0.0224201131 + - - 2.3429197201 + - 1.3590743262 + - 0.0224004752 + - - -0.2619250137 + - 2.0982191577 + - -0.023407943 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 7f860e6857..6c64ac3752 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7515615087885814 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.243128886 + - 0.0290720835 + - 0.0402664039 + - - 0.7517422369 + - 0.0744276212 + - 0.0041133929 + - - -0.0245350354 + - 1.152580029 + - 0.0269351375 + - - -1.4872747296 + - 0.812056318 + - -0.0937845229 + - - -1.5049843789 + - -0.706805683 + - 0.1678979018 + - - -0.0736522535 + - -1.1833432148 + - -0.1334643201 + - - 2.6383221687 + - -0.4413091186 + - -0.8641912569 + - - 2.6724771961 + - 1.0271498584 + - 0.1221894814 + - - 2.5952195929 + - -0.5681863343 + - 0.8850841283 + - - 0.3455847473 + - 2.1696724192 + - 0.0773656093 + - - -1.8552143033 + - 1.0542358376 + - -1.09698824 + - - -2.1154004304 + - 1.3619954404 + - 0.6094678693 + - - -2.2607277067 + - -1.230332605 + - -0.4168023383 + - - -1.7265208781 + - -0.8848057355 + - 1.2217911166 + - - 0.0216940208 + - -1.5801799472 + - -1.1511567846 + - - 0.258017239 + - -1.9761627383 + - 0.5414564563 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 2d84480cb0..4a3a1de756 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -118,6 +118,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.021748346744374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.26622642 + - -0.0765043596 + - 1.67e-06 + - - -0.1265052525 + - 0.3843843876 + - -6.9924e-06 + - - -1.3363875232 + - -0.0990513736 + - 1.0657e-06 + - - 1.7997682706 + - 0.282010465 + - 0.8810920903 + - - 1.306746227 + - -1.1736533345 + - -0.0006522593 + - - 1.800162917 + - 0.2830486697 + - -0.8804244902 + - - -1.5096302791 + - -1.1779054104 + - 1.61563e-05 + - - -2.2170490013 + - 0.5335276839 + - -5.9577e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index 9b671261e0..ace0d8fd3f 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.740956578675974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.6994127645 + - -0.1474425898 + - -0.021550413 + - - 2.3558710688 + - 0.5667136749 + - 0.0458044121 + - - 1.1749026082 + - -0.3936997441 + - -0.0223412672 + - - -0.1720988597 + - 0.317451858 + - 0.0355311212 + - - -1.3415162017 + - -0.6509410566 + - -0.0396458461 + - - -2.9708304126 + - 0.1432040611 + - 0.0686797658 + - - 4.5307552115 + - 0.5562122642 + - 0.0307873989 + - - 3.8081430053 + - -0.8542356309 + - 0.8036408617 + - - 3.7966643215 + - -0.7100836754 + - -0.9523850055 + - - 2.2794511776 + - 1.2875188918 + - -0.7739860303 + - - 2.2921491219 + - 1.148588069 + - 0.970249788 + - - 1.244375785 + - -1.1117990494 + - 0.8023550378 + - - 1.2396818849 + - -0.9812019882 + - -0.945022883 + - - -0.2429062486 + - 1.0327168047 + - -0.7901873029 + - - -0.248844239 + - 0.9016665239 + - 0.9563582471 + - - -1.3166927069 + - -1.344240248 + - 0.8033803531 + - - -1.2940784475 + - -1.2519065657 + - -0.94811011 + - - -2.8548405458 + - 0.8830067712 + - -1.0427446513 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 91ab7915a9..7ad6153e51 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -69.84410146579754 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9300223856 + - -0.5065271391 + - -0.1082516143 + - - 1.7801021413 + - 0.4188020036 + - 0.2678703489 + - - 0.4314098029 + - -0.0906118111 + - -0.2239830141 + - - -0.7213404353 + - 0.8321001948 + - 0.1501083255 + - - -2.0673361477 + - 0.3362381692 + - -0.3333465903 + - - -2.3515895697 + - -0.8959048755 + - 0.3234080615 + - - 3.8866067452 + - -0.1273935959 + - 0.2533924462 + - - 3.0032676574 + - -0.6177290786 + - -1.1923441813 + - - 2.7829482442 + - -1.5019449882 + - 0.3157739271 + - - 1.7433609177 + - 0.5370615483 + - 1.3554345278 + - - 1.9618811724 + - 1.417761665 + - -0.1417594113 + - - 0.4631255932 + - -0.2054358147 + - -1.314024138 + - - 0.243319456 + - -1.0858056419 + - 0.186309604 + - - -0.5511149757 + - 1.8281669821 + - -0.270873204 + - - -0.7647216816 + - 0.9498936584 + - 1.2371878895 + - - -2.0412569176 + - 0.1923111514 + - -1.4208702069 + - - -2.8426680471 + - 1.0765113114 + - -0.1081190203 + - - -3.1891780879 + - -1.236166698 + - -0.0017574593 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index 078cad64bc..85f04744eb 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.004950073802494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4029882044 + - -0.0725100373 + - -0.0121117491 + - - 0.9962247974 + - 0.5083074661 + - 0.0729660671 + - - -0.0682253962 + - -0.5677587974 + - -0.0745136292 + - - -1.7708374262 + - 0.0449289573 + - 0.0716609818 + - - 3.1587861111 + - 0.70672159 + - 0.0876266284 + - - 2.5730175286 + - -0.8051978824 + - 0.7792510336 + - - 2.5648775772 + - -0.5739022345 + - -0.9684319774 + - - 0.8555228428 + - 1.2595838437 + - -0.708869011 + - - 0.8521845675 + - 1.0229695635 + - 1.0250974962 + - - 0.0274980221 + - -1.3078451552 + - 0.7224650405 + - - 0.0439104921 + - -1.1007763585 + - -1.0191678917 + - - -1.7283239564 + - 0.8713515277 + - -0.9825911603 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index a1d94d6e1d..251f932bd5 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.16411583245069 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5314926424 + - -0.5167442818 + - -0.1281917294 + - - 0.6335064814 + - 0.6399979003 + - 0.2914585316 + - - -0.7592007584 + - 0.5445050317 + - -0.2954082598 + - - -1.3803496419 + - -0.6300648352 + - 0.2186212508 + - - 1.6456464983 + - -0.545981183 + - -1.2144067946 + - - 2.5255742423 + - -0.4224979014 + - 0.3098713876 + - - 1.1079733136 + - -1.4685543925 + - 0.1896855148 + - - 1.0699243257 + - 1.5918411349 + - -0.0228751013 + - - 0.5463139968 + - 0.6739289739 + - 1.3805052005 + - - -0.6974489936 + - 0.4964146456 + - -1.3900104159 + - - -1.3414158175 + - 1.4327483041 + - -0.0270272596 + - - -2.2485606227 + - -0.7239328015 + - -0.1818637923 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index 71f31feb04..749791038d 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -118,6 +118,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.63227859271983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1895030155 + - -0.1530728289 + - 8.5e-09 + - - -0.2123775413 + - 0.3895698413 + - 2.697e-07 + - - -1.306942036 + - -0.3167391689 + - -9.5e-08 + - - 1.7344643232 + - 0.1958365814 + - 0.878872024 + - - 1.7344608366 + - 0.1958295198 + - -0.8788770152 + - - 1.1878288019 + - -1.2412499324 + - 4.3026e-06 + - - -0.3062653285 + - 1.4800947877 + - -4.618e-07 + - - -2.3715892628 + - -0.1490580175 + - 5.13e-08 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index e4067e2033..e902caf075 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.52296922058937 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1323879161 + - -2.2286e-06 + - 7.59536e-05 + - - 0.3368958907 + - 0.0001083235 + - -0.0005729442 + - - 1.5708231027 + - -3.9699e-05 + - 0.0002794955 + - - -1.5499259914 + - -0.1431520351 + - 1.0047781031 + - - -1.5512140073 + - 0.9413769663 + - -0.3779083092 + - - -1.5508464651 + - -0.7986233068 + - -0.6255648235 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index 51b8da1d73..d51f01f551 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.0493723783454 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1345382059 + - -0.0321294195 + - -0.0002057213 + - - -0.3089568693 + - 0.0419416628 + - -0.0004583268 + - - -1.5847593588 + - 0.0112831744 + - 0.0004934274 + - - 1.5662494063 + - 0.4257589766 + - 0.889725768 + - - 1.4094506965 + - -1.0935183188 + - 0.0132233907 + - - 1.5655196175 + - 0.4030173048 + - -0.9018244437 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index 66323ec7a0..9a9f205718 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.173663211589016 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.33356e-05 + - 1.7290097819 + - -0.1438230167 + - - -3.509e-07 + - 0.3347688137 + - 0.4304273718 + - - 1.4593887558 + - -0.5566419253 + - -0.0702764354 + - - -1.4593962101 + - -0.556629704 + - -0.0702773686 + - - -0.8885538918 + - 2.2617293407 + - 0.1931878594 + - - 0.8883754896 + - 2.2618499183 + - 0.1935375586 + - - 0.0002330225 + - 1.6879549109 + - -1.2318588089 + - - -5.8045e-06 + - 0.3314119542 + - 1.5149219286 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 69dc3d436c..e4ebc8a6d4 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -95,6 +95,50 @@ calculated_data: - Cl - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.0234356513573917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.7813e-06 + - -1.7408225338 + - 0.0 + - - 7.714e-07 + - -0.4222114168 + - 0.0 + - - -1.4474302951 + - 0.5160802851 + - 2.4e-09 + - - 1.4474343239 + - 0.5160737988 + - 0.0 + - - 0.9330494504 + - -2.2842161322 + - 0.0 + - - -0.9330758807 + - -2.2841995902 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 068202679e..656a6920c9 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -120.98836598212245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.368729578 + - -2.5279e-06 + - 0.0906655126 + - - 0.0615476624 + - -4.67e-08 + - -0.3582053592 + - - 0.7108494679 + - -1.097844456 + - 0.1357365464 + - - 0.7108448039 + - 1.097846716 + - 0.1357367363 + - - -1.4027780207 + - -0.0002534156 + - 1.1794014337 + - - -1.8733092516 + - -0.8872649702 + - -0.288115967 + - - -1.8731676407 + - 0.8875157757 + - -0.287705284 + - - 0.1970979601 + - -2.2821e-06 + - -1.4416006473 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index f3912cc281..908181e185 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -95,6 +95,50 @@ calculated_data: - F - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.88402748066184 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.3803646481 + - - 0.0 + - 0.0 + - 0.067672691 + - - 1.0775742984 + - 0.0 + - -0.6950827568 + - - -1.0775742984 + - 5.1e-09 + - -0.6950827568 + - - 0.9370307254 + - 0.0 + - 1.911624121 + - - -0.9370307254 + - -4.47e-08 + - 1.911624121 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index 81f3469225..ab9b8f3807 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.74668937722917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5510495073 + - 1.7863124625 + - 0.0121709376 + - - 0.0037626879 + - 0.3963552566 + - 0.2375332513 + - - -1.318112465 + - 0.3863415364 + - -0.1870612009 + - - -1.9948226854 + - -0.8238745152 + - 0.1007270033 + - - 0.7175304092 + - -0.5760599636 + - -0.5041887835 + - - 1.8834948907 + - -1.0371321651 + - 0.1394323173 + - - -0.011191596 + - 2.5108093861 + - 0.5996665325 + - - 0.4611816008 + - 2.0344967284 + - -1.044849668 + - - 1.5998542105 + - 1.8390948872 + - 0.3037048387 + - - 0.0552511421 + - 0.1129271727 + - 1.304885288 + - - -3.0326483455 + - -0.6820869314 + - -0.1910875108 + - - -1.9507232121 + - -1.0479068936 + - 1.1731391429 + - - -1.5694639979 + - -1.6595129856 + - -0.4565481423 + - - 2.30032413 + - -1.8283865863 + - -0.4795022396 + - - 2.6347752829 + - -0.2480615685 + - 0.2491661621 + - - 1.6563908294 + - -1.443592024 + - 1.1322444145 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 08b65404d5..c7a7683191 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.515933743060714 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0018016408 + - 0.0031120136 + - 1.7607750115 + - - 0.0005863237 + - -0.0002813455 + - 0.2490435918 + - - -0.958322835 + - 1.3669281149 + - -0.3628637533 + - - 1.6643945978 + - 0.1455441097 + - -0.3603579938 + - - -0.705129658 + - -1.5141659803 + - -0.3601458809 + - - -1.0262940984 + - -0.0839126266 + - 2.1169998828 + - - 0.4330964506 + - 0.9346400925 + - 2.1181332629 + - - 0.584473768 + - -0.8389176283 + - 2.1232049117 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index c02d361ff7..e6b2d4c77f 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.27684192934076 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9289873321 + - -0.2157214559 + - 1.47228e-05 + - - 0.6877616225 + - 0.1769685994 + - -5.0732e-05 + - - -0.5548335315 + - 0.5638070082 + - -1.08256e-05 + - - -1.7351726092 + - -0.3680537978 + - -1.18989e-05 + - - 2.4628273384 + - -0.3829651635 + - -0.9274263695 + - - 2.4626109742 + - -0.383127446 + - 0.9275535884 + - - -0.7551127747 + - 1.6314353248 + - 0.0001673451 + - - -1.4112344234 + - -1.4071855241 + - -0.0017006349 + - - -2.3588399562 + - -0.2012351578 + - 0.8800532004 + - - -2.3607080418 + - -0.1989241568 + - -0.8782947267 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index c0f7d0224d..6cc02c65e5 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.365151261755273 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5266670935 + - 0.0911867798 + - -0.2571760157 + - - 1.2290188361 + - 0.7008088944 + - 0.2568337534 + - - -0.0268832674 + - -0.0333961184 + - -0.2145503771 + - - -0.1043336811 + - -1.4369876263 + - 0.1963151915 + - - -1.2893878307 + - 0.675654575 + - 0.277072337 + - - -2.5445888777 + - 0.1311273046 + - -0.2189702849 + - - 2.6674386515 + - -0.9257558844 + - 0.1132085158 + - - 3.3910545638 + - 0.6745558047 + - 0.0607470018 + - - 2.5345167481 + - 0.0536660997 + - -1.3492329345 + - - 1.1639976056 + - 1.7445518698 + - -0.0656377461 + - - 1.2335484295 + - 0.7165898997 + - 1.3530847653 + - - -0.0426414659 + - -0.0279521006 + - -1.3115920324 + - - 0.053973873 + - -1.5176550662 + - 1.1962413216 + - - 0.6013828594 + - -1.9976092292 + - -0.2629980129 + - - -1.237508801 + - 1.7352038326 + - 0.0162663888 + - - -1.3009089594 + - 0.6281217962 + - 1.3726342769 + - - -2.5144654433 + - -0.8792184769 + - -0.1297637412 + - - -2.6444191393 + - 0.3309989221 + - -1.2074503352 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index 690b1ba541..b64f7e19ec 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.30910075175129 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7554942626 + - -0.7121159322 + - 0.0029469221 + - - -0.4735146472 + - 0.0354249931 + - -0.3227332726 + - - -0.528884957 + - 1.3823072001 + - 0.2357865975 + - - 0.7358824406 + - -0.674023568 + - 0.2678371726 + - - 1.9684234785 + - 0.0188621471 + - -0.1099307163 + - - -1.8834097277 + - -0.7804687339 + - 1.0848081683 + - - -1.7407898838 + - -1.7195340507 + - -0.4171134453 + - - -2.6232910702 + - -0.1907572704 + - -0.4046425569 + - - -0.344081471 + - 0.0433000438 + - -1.4186156688 + - - -1.2214941247 + - 1.9462093823 + - -0.2406129291 + - - 0.3748256072 + - 1.8268870093 + - 0.1175731275 + - - 0.6459091022 + - -0.6391316285 + - 1.3561570875 + - - 0.7163413834 + - -1.7280683945 + - -0.037334742 + - - 2.2116709215 + - -0.1828772901 + - -1.0724133984 + - - 2.746308428 + - -0.279457455 + - 0.4628982559 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index 5e0040bbd5..9b26224a76 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.092404063399606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4888515996 + - -0.5757086495 + - 6.11815e-05 + - - -2.1556517198 + - 0.070373832 + - -3.19193e-05 + - - 0.4888515996 + - 0.5757086495 + - 6.11815e-05 + - - 2.1556517198 + - -0.070373832 + - -3.19193e-05 + - - -0.3736892347 + - -1.1913629764 + - 0.8874203689 + - - -0.3736093123 + - -1.1914244605 + - -0.8872447835 + - - 0.3736093123 + - 1.1914244605 + - -0.8872447835 + - - 0.3736892347 + - 1.1913629764 + - 0.8874203689 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 1b9cbc3012..84cf80cb4d 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -73,6 +73,40 @@ calculated_data: - C - C - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7085942054539612 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.48633e-05 + - 1.876778226 + - - -0.0 + - 7.07921e-05 + - 0.5910644578 + - - 0.0 + - -7.07921e-05 + - -0.5910644578 + - - -0.0 + - 1.48633e-05 + - -1.876778226 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index 94e088860d..4e72a21a1c 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.06739798671742 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6807176922 + - -0.3144593987 + - 0.5105100396 + - - 1.4385788776 + - 0.1711587406 + - -0.5449803379 + - - -0.6807176922 + - 0.3144593987 + - 0.5105100396 + - - -1.4385788776 + - -0.1711587406 + - -0.5449803379 + - - 0.6043732326 + - -1.3975097221 + - 0.4008147922 + - - 1.1997456648 + - -0.0725661386 + - 1.4409479524 + - - -0.6043732326 + - 1.3975097221 + - 0.4008147922 + - - -1.1997456648 + - 0.0725661386 + - 1.4409479524 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index 454f9415bc..59ea676cff 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -80.95058796169657 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9642959225 + - -0.1172159582 + - 0.0002309381 + - - 1.7114523093 + - 0.5254281825 + - -0.0007070041 + - - 0.6445767324 + - -0.3944041474 + - 0.0001661068 + - - -0.6445831181 + - 0.3944752596 + - 0.0003706758 + - - -1.7114190308 + - -0.5254046175 + - -0.0005285304 + - - -2.9643092512 + - 0.1171440354 + - 0.000120494 + - - 3.0888139157 + - -0.7473172248 + - -0.8882952744 + - - 3.0893421514 + - -0.7436522003 + - 0.8912718252 + - - 3.7296395689 + - 0.6556897267 + - -0.0016054515 + - - 0.685272886 + - -1.0394667254 + - 0.8872980496 + - - 0.6844428414 + - -1.0401668852 + - -0.8864922177 + - - -0.684618002 + - 1.0404549446 + - -0.8861220554 + - - -0.6851559207 + - 1.0393122889 + - 0.8876717572 + - - -3.7295794048 + - -0.6558360884 + - -0.0011368086 + - - -3.0893357247 + - 0.7441421035 + - 0.8907684744 + - - -3.0889702521 + - 0.746656404 + - -0.888803311 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index bb53f5b57b..e93081d7e5 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.7684357654963736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7590776075 + - -0.4406221556 + - 0.1046601908 + - - 0.6746138613 + - 0.9399308404 + - -0.3506016814 + - - -0.6746556897 + - 0.9399416092 + - 0.3505545609 + - - -1.759093357 + - -0.4406583215 + - -0.1045943594 + - - 1.1073204204 + - -1.3808753871 + - -0.5927165268 + - - 1.2295063477 + - 1.8367747128 + - -0.068816359 + - - 0.5484140675 + - 0.9547383892 + - -1.4320117035 + - - -0.5484418964 + - 0.9548517161 + - 1.4319634157 + - - -1.2295625793 + - 1.8367515877 + - 0.0686924855 + - - -1.1067333992 + - -1.3809880829 + - 0.592118108 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index c7351e6703..153f40b646 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.5313877745326 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.232968052 + - 0.0225637525 + - 0.0 + - - 0.1153115621 + - -0.0062394481 + - 0.0 + - - 1.3816980563 + - -0.1482031489 + - 0.0 + - - -1.7991584119 + - 0.0254118384 + - -0.9261587669 + - - -1.7991584119 + - 0.0254118384 + - 0.9261587669 + - - 2.0140681774 + - 0.7404482171 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 7611bcce93..a40538a273 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.43572581739318 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.3058466178 + - 1.28927e-05 + - -9.3632e-06 + - - 1.6769078702 + - -2.37654e-05 + - 5.053e-07 + - - 0.7242206229 + - 1.4542338981 + - 5.7919e-06 + - - -0.849641468 + - 0.6960087731 + - 5.2033e-06 + - - -2.0490476223 + - 1.3985138084 + - 3.201e-07 + - - -3.2412463453 + - 0.6960356112 + - -6.3588e-06 + - - -3.2412590125 + - -0.6960009216 + - -7.4423e-06 + - - -2.0490676097 + - -1.3984976395 + - -9.926e-07 + - - -0.849652707 + - -0.6960026779 + - 5.0575e-06 + - - 0.7241932067 + - -1.454263176 + - 6.8448e-06 + - - -2.0465514423 + - 2.4809579409 + - -4.478e-07 + - - -4.1784789647 + - 1.235943412 + - -1.23235e-05 + - - -4.1785021676 + - -1.2358928117 + - -1.47524e-05 + - - -2.0465932172 + - -2.4809455091 + - -2.6066e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index a600d2d0f9..f72ff3271d 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.200484863409777 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8345016089 + - -0.1112928452 + - 0.0 + - - 0.6093489748 + - 0.4026727961 + - 0.0 + - - -0.6093370298 + - -0.4026385343 + - 0.0 + - - -1.8345122999 + - 0.11127115 + - 0.0 + - - 2.7136624196 + - 0.5183037069 + - 0.0 + - - 1.9922338488 + - -1.1837579851 + - 0.0 + - - 0.4758006972 + - 1.4807238559 + - 0.0 + - - -0.4757583563 + - -1.480686469 + - 0.0 + - - -2.7136312589 + - -0.5183842032 + - 0.0 + - - -1.9923148742 + - 1.1837256946 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index 06b1b7e2e0..80f6d20bf0 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -95,6 +95,50 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 111.39742841959253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.6359e-06 + - 1.8893746518 + - - -0.0 + - -2.5903e-06 + - 0.6896962954 + - - -0.0 + - -2.22564e-05 + - -0.6896962987 + - - 0.0 + - 4.7811e-06 + - -1.8893746469 + - - 0.0 + - 1.31071e-05 + - 2.9525202274 + - - 1.0e-10 + - 5.54709e-05 + - -2.9525202366 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index 3132aed804..691313073e 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.898950983944633 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2967385234 + - 1.12639e-05 + - 1.17261e-05 + - - 0.67317875 + - 2.71948e-05 + - -3.8747e-06 + - - -0.2810367688 + - 1.4588080736 + - 0.0867688236 + - - -1.8741783181 + - 0.69368352 + - -0.3062288745 + - - -1.8741340135 + - -0.6937643903 + - 0.3062608458 + - - -0.2809724169 + - -1.4587869372 + - -0.0867989506 + - - -2.6631593214 + - 1.3180811956 + - 0.1115605517 + - - -1.9893495424 + - 0.6464270197 + - -1.3889351303 + - - -2.6631055714 + - -1.3182157441 + - -0.1114709738 + - - -1.9892534784 + - -0.6464888231 + - 1.3889713872 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index 5675fb4aff..948da79b6f 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.828454692517584 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9424323362 + - -0.6621077238 + - 0.1927458632 + - - -1.0034500871 + - 0.5203567205 + - -0.8190520312 + - - -0.0020631494 + - 1.3688708219 + - -0.04833433 + - - 1.0100526727 + - 0.5813446967 + - 0.7728762736 + - - 2.0254198898 + - -0.5803965817 + - -0.1887297588 + - - -2.5233544515 + - 0.2403675649 + - 0.9963372223 + - - -0.4851890708 + - -0.098752442 + - -1.552145468 + - - -1.6985634569 + - 1.1538927113 + - -1.3668368983 + - - -0.5413987271 + - 2.0413138158 + - 0.6267911494 + - - 0.5286641123 + - 1.9986508808 + - -0.7678558374 + - - 0.520906298 + - 0.0268995177 + - 1.5707924977 + - - 1.7202327696 + - 1.2648083017 + - 1.237519012 + - - 1.1236650511 + - -1.5705448961 + - -0.2417988216 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index b9eba14631..e4c721a4e0 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.265208874497056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2240773111 + - 0.6035235551 + - 0.0 + - - 0.0843739929 + - 1.2846291459 + - 0.0 + - - -1.134756873 + - 0.7583008034 + - 0.0 + - - -1.1548767359 + - -0.5693003055 + - 0.0 + - - -0.0893371461 + - -1.3616913879 + - 0.0 + - - 1.0705122623 + - -0.7153682024 + - 0.0 + - - 0.1555399291 + - 2.3669601555 + - 0.0 + - - -2.1273419952 + - -1.0491729327 + - 0.0 + - - 1.9718619067 + - -1.318481845 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index d1b63b091d..5ebcbbff22 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.6383462186486 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2485994331 + - -1.3150512 + - 0.2666537204 + - - -1.0040015723 + - -0.8633786914 + - -0.1809309337 + - - -1.2635302147 + - 0.4427302072 + - 0.2663014117 + - - -0.2454835293 + - 1.3008908516 + - -0.181359626 + - - 1.01481755 + - 0.8723765144 + - 0.2672815187 + - - 1.249552225 + - -0.4374874106 + - -0.1815502724 + - - -1.7628226323 + - -1.5163739585 + - 0.2379968079 + - - -1.0285298569 + - -0.8847312532 + - -1.2827851699 + - - -0.2506953898 + - 1.3319773342 + - -1.283290356 + - - -0.4313307438 + - 2.2850609477 + - 0.2367481653 + - - 1.279081178 + - -0.4474388959 + - -1.2834999637 + - - 2.194800557 + - -0.7690868443 + - 0.2359823025 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index 68f1a21070..b1f8720996 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.445151828652472 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4591304123 + - 0.5226391364 + - 0.2963988626 + - - -1.1995796895 + - 0.142489076 + - -0.9595164797 + - - -0.3556237156 + - -1.092352856 + - -0.6711656722 + - - 0.3558948179 + - -1.0874242444 + - 0.6787691515 + - - 1.1992323612 + - 0.1498042845 + - 0.9582924474 + - - 2.4593169116 + - 0.520526965 + - -0.2998696253 + - - -3.1353793412 + - -0.6303985039 + - 0.1928960174 + - - -1.6836083931 + - 0.0535869872 + - -1.9306429486 + - - -0.5750954003 + - 1.0362752677 + - -1.0026426389 + - - 0.3824158813 + - -1.178413669 + - -1.4726843977 + - - -0.9895949243 + - -1.9813644135 + - -0.7295520096 + - - 0.9904360982 + - -1.9756127401 + - 0.7432207713 + - - -0.3821511779 + - -1.1684391982 + - 1.4807728217 + - - 0.5744324071 + - 1.0437136255 + - 0.9946309258 + - - 1.6828659913 + - 0.0681194936 + - 1.9302598323 + - - 3.1331522255 + - -0.6332220323 + - -0.1890028535 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index 33aa508bf7..b47b986b7c 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.76619159959813 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7073836416 + - -1.141e-07 + - 0.0 + - - 1.3585328573 + - 7.864e-07 + - -5.0e-10 + - - 0.693618004 + - 1.2098355438 + - 0.0 + - - -0.6936184735 + - 1.2098343177 + - 0.0 + - - -1.3585328573 + - -7.864e-07 + - -5.0e-10 + - - -2.7073836416 + - 1.141e-07 + - -1.13e-08 + - - -0.693618004 + - -1.2098355438 + - 1.04e-08 + - - 0.6936184735 + - -1.2098343177 + - -1.56e-08 + - - 1.258230171 + - 2.1317280116 + - 0.0 + - - -1.2582355551 + - 2.1317237464 + - 0.0 + - - -1.258230171 + - -2.1317280116 + - 1.093e-07 + - - 1.2582355551 + - -2.1317237464 + - -5.6e-08 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index fb17f1de9d..5de3326b46 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -74.33750543168274 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0005439824 + - -1.3783441679 + - -0.2944760275 + - - -1.162825346 + - -0.7321381973 + - 0.1955186276 + - - -1.1633957143 + - 0.7312665207 + - -0.1955219038 + - - -0.0005398046 + - 1.3783441037 + - 0.2944763325 + - - 1.1628246091 + - 0.7321355841 + - -0.1955271671 + - - 1.1633951802 + - -0.7312638496 + - 0.1955302756 + - - -1.2038925754 + - -0.82063055 + - 1.2894626272 + - - -2.0201071899 + - -1.2501010872 + - -0.2340836522 + - - -1.2045619193 + - 0.8197731549 + - -1.2894644532 + - - -2.021069715 + - 1.2485590948 + - 0.2341106137 + - - 1.2038742263 + - 0.8206116502 + - -1.2894731812 + - - 2.0201120342 + - 1.2501061314 + - 0.2340544442 + - - 1.2045449693 + - -0.8197543405 + - 1.2894747829 + - - 2.0210743732 + - -1.2485638873 + - -0.2340826151 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index c465f63e5d..09a22ba670 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.88937963865289 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8537013448 + - -0.593952043 + - -0.0209635226 + - - 1.9189542042 + - 0.3319785403 + - 0.1298123458 + - - 0.5679244057 + - 0.296907408 + - -0.5154945708 + - - -0.5679186111 + - 0.296779891 + - 0.5155375152 + - - -1.9189432997 + - 0.3319871488 + - -0.129778644 + - - -2.8537172061 + - -0.5939334098 + - 0.0208859207 + - - 2.6906672973 + - -1.4583566274 + - -0.6549847704 + - - 3.8109981094 + - -0.520464469 + - 0.4782787245 + - - 2.1173558672 + - 1.1835325928 + - 0.7768020174 + - - 0.4514384699 + - 1.1715828297 + - -1.1647382821 + - - 0.4842466819 + - -0.5853928153 + - -1.1543339927 + - - -0.4842319996 + - -0.5856702078 + - 1.1541719927 + - - -0.4514495489 + - 1.1713016404 + - 1.1649915672 + - - -2.1173071572 + - 1.1836111178 + - -0.7766894958 + - - -3.8110145003 + - -0.520365389 + - -0.478343777 + - - -2.6907082457 + - -1.4583838848 + - 0.6548517508 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index e59a999112..ebc02ce65b 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.259161358828784 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4397533133 + - -1.0978320182 + - 0.0 + - - -1.1148169531 + - 0.0297167712 + - 0.0 + - - -0.3539534984 + - 1.157040823 + - 0.0 + - - 0.8685128049 + - 0.6786121599 + - 0.0 + - - 0.8355479464 + - -0.6625238803 + - 0.0 + - - -2.1920380752 + - 0.0441397364 + - 0.0 + - - 1.7823633936 + - 1.2497126925 + - 0.0 + - - 1.5946116273 + - -1.3206204866 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index 92362550cc..a0c831bf20 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.89141164087095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9956169394 + - 0.5142574748 + - 0.0 + - - -0.1016315652 + - 1.2224803196 + - 0.0 + - - -1.126030877 + - 0.3060016527 + - 0.0 + - - -0.6319901867 + - -0.9638363223 + - 0.0 + - - 0.734155148 + - -0.8187965524 + - 0.0 + - - 2.000167583 + - 0.9055337285 + - 0.0 + - - -2.1574945329 + - 0.6158838094 + - 0.0 + - - -1.109013518 + - -1.9275039595 + - 0.0 + - - 1.4131001341 + - -1.5582367802 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 7bef0a0ce1..a6b36cdddd 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.91661951932578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0016069693 + - 0.4081972343 + - 0.0 + - - -0.0816422995 + - 1.1958683991 + - 0.0 + - - -1.101098832 + - 0.3538269863 + - 0.0 + - - -0.6707622446 + - -0.9884605951 + - 0.0 + - - 0.6992158683 + - -0.9074206341 + - 0.0 + - - 1.9120220597 + - 0.8312887837 + - 0.0 + - - -2.1082559096 + - 0.7378142532 + - 0.0 + - - -1.271865117 + - -1.8803798759 + - 0.0 + - - 1.4642175285 + - -1.664857137 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index 9b4d46ac3e..1c6cde155b 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.90744274362529 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9287711369 + - -1.4942395679 + - 0.2558016816 + - - -0.7109011719 + - -0.1249098951 + - -0.3704911192 + - - -1.9073776867 + - 0.7888294161 + - -0.1397153458 + - - 0.7509675514 + - 0.7280001775 + - 0.2958229552 + - - 2.0632180987 + - -0.3694127922 + - -0.2700437836 + - - -0.0825897176 + - -2.1601934476 + - 0.0876234019 + - - -1.0802158234 + - -1.3983968305 + - 1.3324920885 + - - -1.8134961377 + - -1.9681446433 + - -0.1763495862 + - - -0.5472302496 + - -0.2363133661 + - -1.446266783 + - - -2.0620214364 + - 0.9539133995 + - 0.9287555465 + - - -1.765854614 + - 1.7577440759 + - -0.6184058935 + - - -2.8117487711 + - 0.3311735256 + - -0.5439543917 + - - 3.00725777 + - 0.1257944714 + - -0.0497984163 + - - 2.0459017279 + - -1.3274797842 + - 0.2461377046 + - - 1.9975078107 + - -0.5277032066 + - -1.3467095514 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index 639681714e..d8f76c772c 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.88092734113144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2224530623 + - 1.5456710431 + - 0.0138907662 + - - 0.2382603245 + - 0.4348706333 + - 0.3498961154 + - - 0.9560982391 + - -1.2089123174 + - 0.0051572616 + - - -1.1102218232 + - 0.6447946394 + - -0.3355777083 + - - -2.2018713113 + - -0.3133054968 + - 0.1169303045 + - - 2.1728647185 + - 1.3988718219 + - 0.5245250989 + - - 1.4158931698 + - 1.5705027301 + - -1.0611338331 + - - 0.8138864709 + - 2.516488013 + - 0.303896688 + - - 0.0808255493 + - 0.4082174928 + - 1.4326303215 + - - 1.1622238526 + - -0.9982707705 + - -1.3041251913 + - - -0.9656776154 + - 0.5696123511 + - -1.4184314836 + - - -1.4233719111 + - 1.6754690948 + - -0.1383694754 + - - -2.3742580167 + - -0.2256674187 + - 1.1921718929 + - - -1.9284845908 + - -1.3465354371 + - -0.095001779 + - - -3.1431949663 + - -0.0982757128 + - -0.3895152908 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index e4497a7e7d..cfe71a2847 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.943246542831915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0605499399 + - -0.000413202 + - -0.0001412601 + - - 0.5995798227 + - -7.35812e-05 + - 0.000235855 + - - -0.599487018 + - 0.0001634616 + - 0.0002688905 + - - -2.0604571048 + - 0.000414766 + - -4.93572e-05 + - - 2.4492817073 + - 0.8724297323 + - -0.5250208709 + - - 2.4488962821 + - -0.891092871 + - -0.4944741237 + - - 2.4498687697 + - 0.0171454873 + - 1.0180912409 + - - -2.448831239 + - 0.8634590315 + - -0.5411376435 + - - -2.4497362758 + - 0.0371897141 + - 1.0176862516 + - - -2.4492048582 + - -0.8991971642 + - -0.4776193124 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index e84c97400f..4c53919696 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -95,6 +95,50 @@ calculated_data: - C - C - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 129.6839578818955 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 7.02478e-05 + - -5.07986e-05 + - 3.1288164598 + - - -3.18827e-05 + - 0.0002384358 + - 1.978880043 + - - -7.98238e-05 + - 5.66784e-05 + - 0.5995775659 + - - -2.72344e-05 + - -0.0002993484 + - -0.5995775593 + - - 1.43442e-05 + - -0.0002619228 + - -1.978880106 + - - 3.65494e-05 + - 0.0002789332 + - -3.1288164114 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index e8890cda51..faf59c621a 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.79225378045595 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3365234769 + - 1.4435402519 + - -0.0081395669 + - - 0.2682219308 + - 0.4354279905 + - 0.359989703 + - - 0.8593313867 + - -1.2208644424 + - -0.0701061292 + - - -1.0603504674 + - 0.7043832928 + - -0.3248595064 + - - -2.1886726195 + - -0.2146396611 + - 0.1179594815 + - - 1.5067040233 + - 1.4411763208 + - -1.0854348651 + - - 2.2775612862 + - 1.2190388587 + - 0.4906018982 + - - 1.0136443269 + - 2.4432419334 + - 0.2901478274 + - - 0.1296495746 + - 0.4014501928 + - 1.4409521345 + - - -0.9131940791 + - 0.6378868556 + - -1.4062439048 + - - -1.3228258943 + - 1.7445591735 + - -0.1055483018 + - - -2.3464360902 + - -0.14739624 + - 1.196617492 + - - -3.1233332864 + - 0.0550277686 + - -0.3737968318 + - - -1.9647373605 + - -1.2525605876 + - -0.125191919 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 627796fceb..4418c1d31c 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.91556002034615 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3931879197 + - -0.2922947922 + - -0.0648765614 + - - 0.0961132939 + - 0.8998932685 + - 0.2855004229 + - - -1.2060553786 + - 0.4504296364 + - -0.3376342836 + - - -1.675512622 + - -0.7627515963 + - 0.2067937312 + - - 0.4218038532 + - 1.8549708923 + - -0.1198480221 + - - 0.0126794001 + - 0.9609828229 + - 1.3677684891 + - - -1.9679995483 + - 1.201890368 + - -0.1228543049 + - - -1.0899128365 + - 0.3837087032 + - -1.4246707734 + - - -0.9970120184 + - -1.4324659774 + - 0.0609594694 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index b27e578312..6c2d39a138 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -118,6 +118,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.927794556160229 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2307980489 + - -0.2710342808 + - 0.0082180719 + - - -0.0069165783 + - 0.5377157683 + - -0.0302433867 + - - -1.1898326705 + - -0.2547151827 + - -0.0431512893 + - - 1.2739129312 + - -1.2013498317 + - -0.5406935806 + - - 2.1316257687 + - 0.1122892573 + - 0.4642298953 + - - -0.0581845958 + - 1.131264479 + - -0.9514981032 + - - -0.0236508407 + - 1.2539208544 + - 0.8000437194 + - - -1.1483307231 + - -0.8584922225 + - 0.7052802718 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index 5126ed5e0d..9891395e2e 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.91852150976964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6199450506 + - -1.4397367308 + - -0.1019131657 + - - -0.4189085103 + - 0.00902891 + - 0.3187984149 + - - 0.690424339 + - 0.6053674279 + - -0.3411108541 + - - 1.9418543593 + - 0.1174362985 + - 0.0805308607 + - - -1.6253310986 + - 0.8625619177 + - -0.0145458123 + - - -0.7699152097 + - -1.4946623752 + - -1.1819508428 + - - 0.2329447391 + - -2.0646107867 + - 0.1624272388 + - - -1.4995961507 + - -1.8555780741 + - 0.3915059735 + - - -0.2348565805 + - 0.0461544535 + - 1.4032067535 + - - 2.0380011785 + - 0.1617847776 + - 1.1726590288 + - - 2.7026902173 + - 0.7551401501 + - -0.3651491477 + - - 2.119202679 + - -0.9130529852 + - -0.2435350002 + - - -2.5137563586 + - 0.4857657051 + - 0.4932807979 + - - -1.8067484995 + - 0.8453163593 + - -1.090628477 + - - -1.4573789253 + - 1.8950609808 + - 0.2898487223 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index c7cb899576..c9258230f1 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.086735263101577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9691475225 + - -1.3458686693 + - 0.0794106004 + - - 1.439129744 + - -0.0548183669 + - -0.5328252535 + - - 0.5626282959 + - 0.7728808852 + - 0.4065877202 + - - 0.1245670731 + - 2.0694932947 + - -0.2641190751 + - - -0.6347634552 + - -0.008930556 + - 0.9534431576 + - - -1.8043925656 + - -0.6403788446 + - -0.2908688 + - - 1.1665889891 + - -2.0505989588 + - 0.3068439166 + - - 2.5058190316 + - -1.1473869462 + - 1.0101388173 + - - 2.6583209314 + - -1.8481102659 + - -0.5999493129 + - - 0.8715355451 + - -0.2750512387 + - -1.4421736745 + - - 2.2800486722 + - 0.5693397623 + - -0.8470315001 + - - 1.1699162536 + - 1.0279245145 + - 1.2851102042 + - - -0.4468070234 + - 2.6981626739 + - 0.4217284911 + - - -0.5039918403 + - 1.8594057807 + - -1.1312224006 + - - 0.9897269648 + - 2.6410530315 + - -0.6038014842 + - - -1.2401329078 + - 0.643285245 + - 1.5847932602 + - - -0.3133841315 + - -0.8408243321 + - 1.5776643924 + - - -1.0316145163 + - -1.6276772786 + - -0.763182806 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index b61d6b4099..767ae41042 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.585647868318787 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7182076514 + - -0.7826320562 + - 0.0030555215 + - - -0.4581076369 + - 0.003034241 + - -0.3439242103 + - - -0.586181966 + - 1.4536212892 + - 0.1067436123 + - - 0.7662501857 + - -0.6781659944 + - 0.2755507891 + - - 2.0719508222 + - -0.1190638382 + - -0.0524527376 + - - -1.6483443624 + - -1.8180042039 + - -0.3361100814 + - - -2.6027070946 + - -0.3366930289 + - -0.4543650774 + - - -1.8753709199 + - -0.7955803521 + - 1.0852724233 + - - -0.3280547242 + - -0.0118319638 + - -1.4335736397 + - - -1.4604783116 + - 1.9285278414 + - -0.3413531754 + - - -0.6993523555 + - 1.5063587479 + - 1.1937712875 + - - 0.2863559611 + - 2.0468160367 + - -0.1712885525 + - - 0.7705367943 + - -1.731121969 + - -0.019614884 + - - 0.6599394759 + - -0.6667347447 + - 1.365642183 + - - 2.1600110913 + - 0.8305309968 + - 0.2860356676 + - - 2.2112911019 + - -0.0939653713 + - -1.0558012632 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index 37a544cfdc..90786ab414 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.59450491785918 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9929138493 + - -1.4548237663 + - -0.0958685222 + - - -0.8761661316 + - 0.000994836 + - 0.3385484375 + - - -2.1599707657 + - 0.7629338179 + - 0.018104124 + - - 0.3047480847 + - 0.7023902156 + - -0.3284955691 + - - 1.949786357 + - 0.0721390689 + - 0.1151550106 + - - -1.8651989854 + - -1.9254242123 + - 0.3599669536 + - - -1.1074282338 + - -1.5228293597 + - -1.182042697 + - - -0.1159744416 + - -2.0342045267 + - 0.1933650777 + - - -0.7095194122 + - 0.0290352487 + - 1.4200027689 + - - -3.0188322608 + - 0.3037957803 + - 0.5096551259 + - - -2.1001248079 + - 1.802829006 + - 0.3447103538 + - - -2.3521992999 + - 0.7590645238 + - -1.0583071429 + - - 0.3305590856 + - 1.7519162496 + - -0.0293298736 + - - 0.1958444558 + - 0.6836302259 + - -1.4148273082 + - - 1.8921081596 + - -1.0710086568 + - -0.579404249 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index fbcc397d3b..cd98ab7752 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.80049149224328 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.6941336447 + - 0.797575427 + - 0.0080754067 + - - -0.4470257918 + - -0.0063050396 + - -0.343029896 + - - -0.5680555888 + - -1.4502511882 + - 0.1299500579 + - - 0.7786853063 + - 0.6625488751 + - 0.2522875547 + - - 1.940333159 + - -0.03839344 + - -0.1772128893 + - - -1.6271327469 + - 1.825272966 + - -0.3542528783 + - - -2.5836955973 + - 0.3439314314 + - -0.4305622099 + - - -1.8405888868 + - 0.8305132459 + - 1.0912673595 + - - -0.3172757001 + - -0.0030541688 + - -1.430440985 + - - 0.3269986208 + - -2.0198688478 + - -0.1146630634 + - - -0.7073973026 + - -1.4844461611 + - 1.2146030293 + - - -1.4269090462 + - -1.939812786 + - -0.332200616 + - - 0.7014029919 + - 0.6483150456 + - 1.3481523935 + - - 0.8205659371 + - 1.7094894206 + - -0.0708849841 + - - 2.7145447718 + - 0.3753989283 + - 0.2129863293 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 3df4d98756..64fa5f9c8d 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.198036951285783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4562602619 + - -1.5174325929 + - -0.1897890643 + - - -0.4299800972 + - -0.0064432303 + - 0.0282023161 + - - -0.4944381473 + - 0.2375906685 + - 1.4712030964 + - - -1.6476887476 + - 0.6346411254 + - -0.6238678891 + - - 0.8420651001 + - 0.5902169723 + - -0.598263686 + - - 2.0489022166 + - 0.045597127 + - 0.0228297616 + - - -1.3858134846 + - -1.9311960965 + - 0.2003975255 + - - 0.3670418276 + - -2.0001550538 + - 0.3400827729 + - - -0.3795138127 + - -1.7631395587 + - -1.2518820127 + - - 0.4039577994 + - -0.006508038 + - 1.8779405751 + - - -0.6302586008 + - 1.2280543898 + - 1.6473808623 + - - -1.6381166211 + - 1.7192601188 + - -0.4844612681 + - - -2.5609915599 + - 0.2416110439 + - -0.1767430547 + - - -1.6693947211 + - 0.4328828808 + - -1.6963172439 + - - 0.810159399 + - 0.4398758392 + - -1.6863286331 + - - 0.8305898712 + - 1.6690624134 + - -0.4211690971 + - - 2.2770754355 + - -0.8631315525 + - -0.3598429562 + - - 2.8452000217 + - 0.6451753982 + - -0.1449775361 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index e04617e1ec..e75d717935 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.144465841793064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7983809694 + - 0.9199675661 + - 1.2665944247 + - - 0.6613293385 + - 0.0812181921 + - 5.51396e-05 + - - -0.913594012 + - -0.8581107708 + - 0.0008322714 + - - -2.1581816728 + - 0.4448817902 + - 0.0002726609 + - - 1.7438102737 + - -0.9964442498 + - -0.0285363247 + - - 0.7738602922 + - 0.9619425947 + - -1.2399589295 + - - 1.7718859018 + - 1.4176371549 + - 1.2768207029 + - - 0.0336440247 + - 1.6957924475 + - 1.3198071587 + - - 0.7189973897 + - 0.2947633601 + - 2.1561251231 + - - -3.122459305 + - -0.0610077712 + - 0.0146563861 + - - -2.1064126166 + - 1.0574738367 + - -0.8980209376 + - - -2.089690903 + - 1.0744561384 + - 0.8857443781 + - - 2.7292456912 + - -0.5253068778 + - -0.0240777754 + - - 1.6718559931 + - -1.6480293081 + - 0.8437021821 + - - 1.6614933712 + - -1.6113393389 + - -0.9260042062 + - - 0.0166577754 + - 1.7468669503 + - -1.2458257257 + - - 1.7520955062 + - 1.4499134949 + - -1.2583290914 + - - 0.6649961574 + - 0.3691568859 + - -2.1484763628 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index 88ed562548..93ee43fda7 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.918340464766032 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1191432027 + - -0.8422938759 + - -1.4499261637 + - - -0.2419547842 + - -0.3886815167 + - 0.0034073363 + - - -0.9361973358 + - 1.3124523532 + - -0.0714955813 + - - -1.2089554199 + - -1.3013370384 + - 0.7506665169 + - - 1.1186042806 + - -0.3992688518 + - 0.714306424 + - - 2.2337266164 + - 0.3875486341 + - 0.0400586524 + - - 0.4848251055 + - -0.1536306476 + - -2.0403684206 + - - 0.3524863736 + - -1.8272612837 + - -1.485973996 + - - -1.1031160201 + - -0.916163266 + - -1.9144765362 + - - -1.0705889698 + - 1.4799166319 + - 1.2525034647 + - - -0.8346110974 + - -2.3288400076 + - 0.739282655 + - - -2.1956998472 + - -1.2843153672 + - 0.2884743337 + - - -1.3130683388 + - -0.9921069152 + - 1.7924621856 + - - 1.4219092665 + - -1.4482036813 + - 0.8118592321 + - - 0.9707856165 + - -0.0287355553 + - 1.7330766627 + - - 1.9379396481 + - 1.4240137348 + - -0.1239143053 + - - 2.5061587224 + - -0.045037399 + - -0.9233522 + - - 3.1284719723 + - 0.3853219967 + - 0.6632796296 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index fb325d3278..422f0ad59b 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.63237296518273 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2520048351 + - -0.8020963904 + - 0.3354482096 + - - -7.30425e-05 + - -0.0050402104 + - -0.016344613 + - - 0.0010145481 + - 0.1954161128 + - -1.4722800647 + - - 0.0038283343 + - 1.3203124476 + - 0.7520588071 + - - 1.246824533 + - -0.8095856312 + - 0.3361647818 + - - -1.2601521894 + - -1.7489389709 + - -0.2047465655 + - - -2.1527013687 + - -0.2459268801 + - 0.0634354439 + - - -1.2941939211 + - -1.0058248133 + - 1.4067499148 + - - -0.8111738434 + - 0.7353434196 + - -1.7519698606 + - - 0.817248107 + - 0.7293878138 + - -1.7515843116 + - - -0.878300506 + - 1.9132562416 + - 0.4994309222 + - - 0.8904998625 + - 1.9069631484 + - 0.5007153366 + - - 0.0025122532 + - 1.1550050349 + - 1.831913445 + - - 1.2501691073 + - -1.7558269973 + - -0.2051072028 + - - 2.1509445279 + - -0.2581704638 + - 0.0658727632 + - - 1.2865961963 + - -1.0147216173 + - 1.407287454 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index 1e360958b1..c27ff8c64b 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.5349213848366 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8362638333 + - 0.7223625518 + - 1.2525413765 + - - 0.343287334 + - 0.0056979685 + - 1.44078e-05 + - - -1.4923300309 + - -0.076134733 + - -7.4841e-05 + - - 0.8366260183 + - 0.7180108302 + - -1.2548613451 + - - 0.8125069609 + - -1.4474174006 + - 0.002543515 + - - 0.4878165128 + - 1.7563475639 + - 1.2747351014 + - - 0.4789141289 + - 0.2225434032 + - 2.1525864754 + - - 1.9297301263 + - 0.7334079458 + - 1.2693610035 + - - -1.705956077 + - 1.2478201056 + - -0.0009285692 + - - 0.4796078259 + - 0.2149858937 + - -2.1532488869 + - - 0.4881022189 + - 1.751871847 + - -1.2808560654 + - - 1.9300985425 + - 0.7290378056 + - -1.2713604882 + - - 0.4564137637 + - -1.9744340035 + - 0.8888328505 + - - 1.9042671768 + - -1.4777846745 + - 0.0024342876 + - - 0.4561813965 + - -1.9775638583 + - -0.8817859773 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index a497d1bb19..30add541e0 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 73.64906891869457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9978189461 + - 0.0369591817 + - 9.25639e-05 + - - 0.5502847351 + - 0.0167283144 + - -0.0001580661 + - - -0.1908855697 + - 1.1072143724 + - -6.22259e-05 + - - -1.4081022837 + - 0.5940177201 + - 6.76167e-05 + - - -1.3989733686 + - -0.7515824887 + - 7.02322e-05 + - - -0.14279949 + - -1.0986353732 + - -5.88988e-05 + - - 2.3537250106 + - 0.5490554337 + - 0.8905634866 + - - 2.3537848247 + - 0.5537465425 + - -0.8876130057 + - - 2.3341544152 + - -0.9948555685 + - -0.0025694357 + - - -2.3033483729 + - 1.1901184071 + - 0.0001205804 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index e678fd77fa..0512a8490f 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.12925895578074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3948618967 + - -1.1751977462 + - 0.3377767692 + - - 0.6113668285 + - 0.1293470746 + - 0.4546159602 + - - 1.3008670682 + - 1.2577343089 + - -0.3118595761 + - - -0.7840974412 + - -0.0702016362 + - -0.119144689 + - - -1.8192751912 + - 0.2372895606 + - 0.7089791666 + - - -0.9638248771 + - -0.4734225865 + - -1.2513616665 + - - 0.9215438613 + - -1.9792459135 + - 0.902936199 + - - 1.4451394282 + - -1.4798793416 + - -0.7073991953 + - - 2.4101598883 + - -1.0425396557 + - 0.7139796427 + - - 0.5301112362 + - 0.4095397049 + - 1.5094061 + - - 0.7520663539 + - 2.196866384 + - -0.2255627096 + - - 1.3661963741 + - 0.9969795044 + - -1.3683885032 + - - 2.3099382171 + - 1.414674927 + - 0.0715507707 + - - -1.6713196675 + - 0.6044728776 + - 1.6299433106 + - - -2.7563004496 + - 0.1553932738 + - 0.3532427654 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index 892990afe3..591a069b30 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.311441373825932 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2659752742 + - 0.1058956058 + - -3.49934e-05 + - - 0.7741224913 + - 0.2177272134 + - 1.18059e-05 + - - -0.2311525092 + - -1.1792151366 + - 2.87572e-05 + - - -1.6638539062 + - -0.2394700596 + - -5.56475e-05 + - - -1.3840053912 + - 1.0892343578 + - -9.7714e-06 + - - 0.0168245923 + - 1.3488859845 + - 3.69736e-05 + - - 2.7075381449 + - 1.101727832 + - 0.0003842442 + - - 2.630023326 + - -0.4240622933 + - -0.881268297 + - - 2.6300510593 + - -0.4248266707 + - 0.8807262663 + - - -2.6298166941 + - -0.7170987379 + - -7.6939e-05 + - - -2.1429371341 + - 1.8579446912 + - -2.8535e-06 + - - 0.449203082 + - 2.3401187529 + - 8.72605e-05 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index 77241d8bcb..6784bd463a 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.878293133353836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0843491717 + - 1.2620484493 + - -0.1116821227 + - - 0.4014112844 + - 8.7893e-06 + - 0.3946977078 + - - 1.0842537545 + - -1.2620989177 + - -0.1116456629 + - - -1.3842730594 + - 4.25238e-05 + - 0.0172421929 + - - 0.5958761571 + - 2.1565089902 + - 0.2715261607 + - - 1.0527377339 + - 1.2994221191 + - -1.2030419471 + - - 2.1330555112 + - 1.2759108617 + - 0.1945698713 + - - 0.4146222042 + - 2.54441e-05 + - 1.4876123389 + - - 0.5956930136 + - -2.1565171626 + - 0.2715441308 + - - 1.0526763041 + - -1.2994731053 + - -1.2030073378 + - - 2.1329475329 + - -1.2760686152 + - 0.194638514 + - - -1.2493247708 + - -0.0002388383 + - -1.3179363509 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index f8bab84508..85bb67b555 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.28910512758527 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1784425048 + - -0.7940166341 + - 0.1028340493 + - - 0.0016680241 + - 0.0405565916 + - -0.3656915963 + - - -0.0654932393 + - 1.365435173 + - 0.1634093834 + - - 1.3263496925 + - -0.5342842445 + - 0.0894895087 + - - -1.1818822139 + - -0.8575372053 + - 1.1924246152 + - - -2.1241918279 + - -0.3524750438 + - -0.2196470261 + - - -1.1252437792 + - -1.8041929718 + - -0.3066127174 + - - -0.0066049379 + - 0.0905252388 + - -1.4624847684 + - - -0.9070651659 + - 1.7557482753 + - -0.0913857694 + - - 1.4701533179 + - -1.5360667247 + - -0.3168611399 + - - 1.3522740064 + - -0.5914275951 + - 1.1791478662 + - - 2.1490552441 + - 0.0984103646 + - -0.2416478976 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index aa2dd15c1f..b066a181cf 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.67539446710974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.253817191 + - -4.9532e-06 + - -3.73521e-05 + - - -0.1156175547 + - 2.95326e-05 + - -8.74248e-05 + - - -1.3324832515 + - 6.15559e-05 + - -0.0001342557 + - - 1.8028762972 + - 0.9298563913 + - -2.07304e-05 + - - 1.8028305968 + - -0.9298933411 + - -2.08201e-05 + - - -2.3952063751 + - 9.09833e-05 + - -0.0001810534 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynylidyne.yml b/input/reference_sets/main/2-Propynylidyne.yml index de9b5718ae..f0c63a39ef 100644 --- a/input/reference_sets/main/2-Propynylidyne.yml +++ b/input/reference_sets/main/2-Propynylidyne.yml @@ -74,6 +74,40 @@ calculated_data: - C - C - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 172.7230061467189 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1447465854 + - -0.0010524717 + - 0.0 + - - -0.09083695 + - 0.0001698443 + - 0.0 + - - -1.4221981351 + - 0.0002010303 + - 0.0 + - - 2.2097309984 + - 0.0040895832 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + symbols: + - C + - C + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index 5fc514f2c2..5788cc4fc0 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.111561769229997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.8037669211 + - -1.5176975877 + - 0.2245786874 + - - -0.794839241 + - -0.0054230105 + - 0.0109333768 + - - -0.8687830345 + - 0.7100482417 + - 1.3584915527 + - - -2.0019100301 + - 0.3918992922 + - -0.8429760706 + - - 0.4602709301 + - 0.4246691491 + - -0.7622417099 + - - 2.0683448379 + - 0.0798647591 + - 0.0122764108 + - - -1.7380507955 + - -1.8282450825 + - 0.6964819934 + - - 0.0160924792 + - -1.8297390937 + - 0.8730870412 + - - -0.7151027091 + - -2.0502175687 + - -0.7262008338 + - - -0.8906296848 + - 1.7945095436 + - 1.2234567884 + - - -1.7756103915 + - 0.4196334478 + - 1.8929357896 + - - -0.0102744512 + - 0.4620970345 + - 1.9834171242 + - - -2.0162263872 + - 1.4690115064 + - -1.0257116595 + - - -2.9325964678 + - 0.1240426101 + - -0.3389665311 + - - -1.9844315761 + - -0.1162599299 + - -1.8099573856 + - - 0.4498487091 + - 1.5087286386 + - -0.8955593419 + - - 0.4559597231 + - -0.0181046221 + - -1.7591782915 + - - 2.1016739253 + - -1.2342691387 + - -0.2429422852 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index 6007a5cf24..11a75908d5 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -76.66166350604729 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8877590555 + - -0.55594052 + - 0.0003534396 + - - 0.6916983235 + - 0.3459358288 + - -0.0002410681 + - - 0.7445629762 + - 1.5503361426 + - -0.0004085203 + - - -0.691716373 + - -0.3459845781 + - -0.0002404806 + - - -0.744632296 + - -1.5503804776 + - -0.0004083902 + - - -1.8877020725 + - 0.5559937555 + - 0.0003533599 + - - 1.8550089119 + - -1.2130968872 + - -0.869513464 + - - 2.7943282167 + - 0.0423757316 + - -0.0035359883 + - - 1.8586302572 + - -1.2061531495 + - 0.8756420016 + - - -2.7943701821 + - -0.0421688111 + - -0.0035540801 + - - -1.8584595529 + - 1.2062032633 + - 0.87564082 + - - -1.8548166931 + - 1.213167615 + - -0.8694955097 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 200048c1d6..755e133ee5 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.45230772534124 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0568205109 + - -1.2528095818 + - 0.2171993457 + - - -1.3718196544 + - -0.5784634133 + - -0.1803266935 + - - -1.1710485413 + - 0.8956831736 + - 0.0597570361 + - - 0.10011828 + - 1.2746939704 + - 0.0850023375 + - - 1.2643386671 + - -0.0330477608 + - -0.0920664683 + - - 0.1488108319 + - -2.1585562593 + - -0.3479729203 + - - -0.0517266369 + - -1.4891833523 + - 1.2817544923 + - - -2.205874755 + - -0.9906148669 + - 0.3889685126 + - - -1.5880643269 + - -0.7464735525 + - -1.2419085134 + - - -1.9970811672 + - 1.5902807382 + - 0.1280112584 + - - 0.4619399398 + - 2.2886865724 + - 0.1744185082 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index 530db1b7f6..49d8b5b1a7 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -249,6 +249,120 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.71613943249158 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9727823989 + - -1.1824995118 + - 0.8500237306 + - - -0.7000435535 + - -0.3216315034 + - -0.3819567139 + - - -1.8024936072 + - 0.7213527045 + - -0.5478562049 + - - 0.7000386451 + - 0.321630151 + - -0.3819522096 + - - 1.8024962439 + - -0.7213447037 + - -0.5478574565 + - - 0.9727769215 + - 1.1824906603 + - 0.8500327413 + - - -1.9294876521 + - -1.6979644867 + - 0.7484922497 + - - -0.2045931742 + - -1.9415279356 + - 1.0025886191 + - - -1.0270749784 + - -0.57026352 + - 1.7527901077 + - - -0.7342496397 + - -0.9776686456 + - -1.2598590591 + - - -1.8624353843 + - 1.3776402134 + - 0.3229814113 + - - -2.7763145899 + - 0.2412985629 + - -0.6607151702 + - - -1.6304272221 + - 1.3448701215 + - -1.4275889071 + - - 0.7342587296 + - 0.9776736797 + - -1.2598504601 + - - 1.8625582632 + - -1.3775531717 + - 0.3230313438 + - - 2.7762862778 + - -0.2412617748 + - -0.6608590108 + - - 1.6303696292 + - -1.3449457022 + - -1.4275191852 + - - 1.026571932 + - 0.5703128861 + - 1.7528686709 + - - 0.2048605549 + - 1.9418515707 + - 1.0023176866 + - - 1.9297237482 + - 1.6975514215 + - 0.7487183809 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index ebbdada577..72136687ee 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.875276013977473 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0047010314 + - -1.3418112046 + - 0.0001442265 + - - -1.2401763169 + - -1.32439e-05 + - -9.92132e-05 + - - -0.0047446278 + - 1.3418036641 + - 0.0001434279 + - - 1.3305490477 + - 0.6611614652 + - -8.48166e-05 + - - 1.3305737832 + - -0.6611299231 + - -8.73579e-05 + - - -0.1354855074 + - -1.9706510103 + - -0.881881141 + - - -0.1353250184 + - -1.9702467941 + - 0.8824883659 + - - -0.1353731305 + - 1.9702435515 + - 0.88248441 + - - -0.1355276443 + - 1.9706418077 + - -0.8818840662 + - - 2.2372070266 + - 1.2535766884 + - -0.0001546572 + - - 2.237262314 + - -1.2534963498 + - -0.0001583798 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 30f2619128..7d855a4707 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.276988988258925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4277244663 + - 1.1681458595 + - 0.1745413703 + - - 0.9746703922 + - 0.9922182538 + - -0.236153102 + - - 0.6094568786 + - -0.7699455117 + - -0.3909789185 + - - 0.7293765471 + - -1.34999496 + - 0.9744003048 + - - -1.1753181018 + - -0.6175067996 + - -0.737075903 + - - -1.9346399612 + - 0.0003702246 + - 0.3879982126 + - - -2.6902136551 + - 1.0815673582 + - 0.2645919592 + - - 2.6575959055 + - 2.2252213229 + - 0.3071369507 + - - 3.1053165375 + - 0.7645283055 + - -0.5790942747 + - - 2.6175101452 + - 0.6542659879 + - 1.116231811 + - - 0.7629802422 + - 1.4460634038 + - -1.2076509787 + - - 0.2904344971 + - 1.4038144462 + - 0.5064937976 + - - -1.4894903272 + - -1.649872559 + - -0.9055901717 + - - -1.283201037 + - -0.0641373841 + - -1.6723222269 + - - -1.8275410777 + - -0.4896600363 + - 1.3494770229 + - - -2.8065911571 + - 1.587921578 + - -0.6873693228 + - - -3.2266750063 + - 1.4921734238 + - 1.1097324281 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index 1d295bd1f5..3cf97e1b27 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.20960789149761 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3920132479 + - -1.4192561459 + - -0.3145925176 + - - -1.1508506062 + - -0.0390088865 + - 0.2901354896 + - - -2.475965002 + - 0.6744270804 + - 0.5394257818 + - - -0.254590644 + - 0.8281746983 + - -0.5930087547 + - - 1.110325728 + - 0.2399324522 + - -0.9268166242 + - - 2.1955960765 + - -0.0477390764 + - 0.5040772864 + - - -2.0730888191 + - -2.0011338377 + - 0.3084520503 + - - -0.4702611924 + - -1.9948330089 + - -0.4175200539 + - - -1.8431224667 + - -1.3307218689 + - -1.3072025126 + - - -0.6495459983 + - -0.1653587638 + - 1.2553873587 + - - -3.1147827642 + - 0.0981936209 + - 1.2105590673 + - - -3.0192090529 + - 0.8147622191 + - -0.3991820731 + - - -2.3183986507 + - 1.6582646806 + - 0.9850168654 + - - -0.7778875339 + - 1.0197266279 + - -1.5382375883 + - - -0.1109715266 + - 1.7976570824 + - -0.1083150082 + - - 1.0237990526 + - -0.6851377835 + - -1.4947354804 + - - 1.6716596222 + - 0.9376916806 + - -1.5487702075 + - - 1.5308347382 + - -1.0909006171 + - 1.0184507495 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index 19b08f2e6d..21fb967e9e 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.675793928691686 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1670815726 + - 1.605319648 + - 0.4194248105 + - - 0.4406924887 + - 0.2783374522 + - 0.590888089 + - - 1.3241965535 + - -1.0672915705 + - -0.2754322726 + - - -1.057620424 + - 0.3605527568 + - 0.256439036 + - - -1.3345907145 + - 0.6442457483 + - -1.216194055 + - - -1.8036239898 + - -0.8886032944 + - 0.7108933721 + - - 1.2070139109 + - 1.9030479754 + - -0.6295224445 + - - 0.6522861227 + - 2.393721708 + - 0.9737971393 + - - 2.1910189618 + - 1.535301588 + - 0.7836003557 + - - 0.5225739622 + - -0.0256260749 + - 1.6385199432 + - - 1.4333713194 + - -0.4472413669 + - -1.4590611925 + - - -1.4336409572 + - 1.2098343637 + - 0.8406148315 + - - -1.014326939 + - -0.1955966208 + - -1.8362199805 + - - -2.4045746809 + - 0.783218616 + - -1.3781561264 + - - -0.8287501438 + - 1.5445680012 + - -1.5678521472 + - - -2.8765081451 + - -0.7788746975 + - 0.5443578189 + - - -1.6452291973 + - -1.0821125549 + - 1.7741565996 + - - -1.462012668 + - -1.7626896735 + - 0.153974049 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index e8aa840ed9..bc238ae5b4 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.12559635619438 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9413788724 + - -0.5153730706 + - 0.443306577 + - - 0.7441852979 + - 0.2598427145 + - -0.0508825674 + - - -0.6218713057 + - -0.2320774937 + - 0.4037134263 + - - -1.0671903005 + - -1.3493557243 + - -0.5485505045 + - - -1.6399009892 + - 0.8980670058 + - 0.4384608947 + - - 0.8650623765 + - 1.2156317057 + - -0.7797821074 + - - 2.8233686289 + - -0.255591429 + - -0.1362694812 + - - 1.761331437 + - -1.5905451892 + - 0.4041936842 + - - 2.1121306205 + - -0.2562368575 + - 1.4914856959 + - - -0.5029854823 + - -0.6614241321 + - 1.4041001811 + - - -0.3471402151 + - -2.1678493629 + - -0.5907920121 + - - -2.0235813301 + - -1.7606448126 + - -0.2243064328 + - - -1.191578757 + - -0.9514752077 + - -1.5571405382 + - - -1.7472346045 + - 1.3399214179 + - -0.5517492569 + - - -1.3324616117 + - 1.6900120492 + - 1.1217377187 + - - -2.6119571478 + - 0.5221592882 + - 0.7607103431 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index bd8c23993e..54f57a0812 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.445092827879112 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.572589757 + - -0.0278115847 + - 0.0002443998 + - - 1.2625202469 + - 0.7438873991 + - -0.0003706331 + - - -1.0149e-06 + - -0.0812326219 + - -5.85692e-05 + - - -1.2625193889 + - 0.7438901089 + - 0.000269006 + - - -2.5725883692 + - -0.0278105397 + - -6.07279e-05 + - - -2.4764e-06 + - -1.4089927916 + - -6.36812e-05 + - - 2.6591208267 + - -0.6643191305 + - -0.8815379026 + - - 3.4192086315 + - 0.6590181659 + - 5.1806e-05 + - - 2.6587592884 + - -0.6634249708 + - 0.882709491 + - - 1.2291196825 + - 1.4108083302 + - 0.8684433691 + - - 1.2293289793 + - 1.4097794525 + - -0.8699854997 + - - -1.229222946 + - 1.4106833711 + - -0.8686477161 + - - -1.2292200429 + - 1.4099083505 + - 0.8697821467 + - - -2.6589383827 + - -0.6634785772 + - -0.8824680445 + - - -2.658936065 + - -0.6642644105 + - 0.8817787394 + - - -3.4192094519 + - 0.6590164077 + - 0.0002614109 + - - 0.9199554064 + - -1.9776512477 + - -0.0002414542 + - - -0.9199584532 + - -1.9776555615 + - 9.48878e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 1a824f89b3..c2fb0e5fbc 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.255257563532393 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1225843544 + - 0.0257209877 + - 3.22163e-05 + - - 0.6318236957 + - 0.0252371512 + - -6.83459e-05 + - - -0.025793687 + - -1.0992797029 + - -5.2628e-05 + - - -1.3699015445 + - -0.7631426368 + - 3.54649e-05 + - - -1.4769771835 + - 0.5685109247 + - 3.35636e-05 + - - -0.2567671654 + - 1.1414225355 + - -2.61737e-05 + - - 2.5070682515 + - 0.5422971978 + - -0.8797030674 + - - 2.5069067462 + - 0.5382255936 + - 0.8822315601 + - - 2.4933119385 + - -0.9968238464 + - -0.0022403292 + - - -2.4795866959 + - 0.9622602712 + - 5.10874e-05 + - - -0.0119142821 + - 2.1887902045 + - -8.21369e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index f061562580..174fa52b67 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.168716058568876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4642792909 + - -0.1941909343 + - -2.8924e-06 + - - 0.9743703277 + - -0.0273650237 + - 4.4199e-06 + - - 0.0762778018 + - -1.0510972077 + - 3.5063e-06 + - - -1.5434111741 + - -0.4960050803 + - -1.733e-06 + - - -1.0381082848 + - 1.1368424776 + - -1.0772e-06 + - - 0.3169602164 + - 1.2404036539 + - 1.9652e-06 + - - 2.742269533 + - -1.2473885989 + - 0.0001246731 + - - 2.9108844404 + - 0.2729329389 + - 0.8794691644 + - - 2.9108505372 + - 0.2727082289 + - -0.8796123722 + - - 0.2902753063 + - -2.1083888822 + - 6.5799e-06 + - - -1.7646338305 + - 1.9329101167 + - -6.992e-07 + - - 0.842256687 + - 2.1857496868 + - 4.8522e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index 48cecd6719..6b7205c088 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.459455250989887 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.4821267307 + - -1.2284112614 + - 0.3002418216 + - - -0.8824227983 + - -1.0091642509 + - -0.3262932009 + - - -1.4343243668 + - 0.3416543397 + - 0.1236054601 + - - -0.3385546941 + - 1.3691165243 + - 0.0657564125 + - - 0.9387543321 + - 1.0332584183 + - -0.082310268 + - - 1.4206582604 + - -0.2383377093 + - -0.1200065628 + - - 0.4050028476 + - -1.1871985697 + - 1.3931753245 + - - 0.9164619334 + - -2.1847664199 + - 0.0157112022 + - - -0.7739513207 + - -1.0261252221 + - -1.4135529773 + - - -1.5486377905 + - -1.8273330052 + - -0.0479567433 + - - -2.2642513145 + - 0.6456510214 + - -0.51811385 + - - -1.8423806368 + - 0.2670181997 + - 1.1367119163 + - - -0.5842816926 + - 2.4218454489 + - 0.1025826554 + - - 1.7332966688 + - 1.7588876011 + - -0.1945063765 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index c9d2437e1f..a920b9a768 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.675733498447464 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2122937382 + - -0.1862646856 + - 0.0 + - - 1.0463832848 + - -0.0056896068 + - 0.0 + - - 0.053619757 + - 1.1502014112 + - 0.0 + - - 0.0417392733 + - -0.9643401547 + - 0.0 + - - -0.9524754296 + - 0.0317174201 + - 0.0 + - - -2.2519301479 + - -0.1554716414 + - 0.0 + - - 0.0897159318 + - 1.7686373948 + - -0.894022622 + - - 0.0897159318 + - 1.7686373948 + - 0.894022622 + - - -2.9164437683 + - 0.6950545638 + - 0.0 + - - -2.6688376616 + - -1.152034722 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index 8843e9939e..8ecf2f0304 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.017425650950713 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4307435062 + - -0.1665889805 + - -2.56236e-05 + - - 0.9427207919 + - -0.0375787237 + - 4.40876e-05 + - - 0.04576767 + - -1.0592281087 + - 3.43547e-05 + - - -1.5520865395 + - -0.4463548212 + - -1.86722e-05 + - - -0.9117529681 + - 1.1442646193 + - -4.8115e-06 + - - 0.3804143231 + - 1.2194599789 + - 2.26708e-05 + - - 2.7353163414 + - -1.2118953621 + - 0.00098856 + - - 2.8529605897 + - 0.3223970841 + - 0.8783540185 + - - 2.8527444222 + - 0.3205812427 + - -0.8795290339 + - - 0.2469934116 + - -2.11762323 + - 4.57306e-05 + - - -1.5624043943 + - 2.0067847127 + - -7.2588e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 9df50a8f2a..4f563a1ff2 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -128,6 +128,65 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.57235750210045 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.2226913741 + - -0.1508237563 + - 0.0 + - - 2.0796656915 + - -0.0439055976 + - 0.0 + - - 0.647573186 + - 0.0456476067 + - 0.0 + - - -0.1780404517 + - -1.038072169 + - 0.0 + - - -1.7961346259 + - -0.5125940523 + - 0.0 + - - -1.250028904 + - 1.117304444 + - 0.0 + - - 0.0337600058 + - 1.273016426 + - 0.0 + - - 0.0987523163 + - -2.0787149326 + - 0.0 + - - -1.9507750913 + - 1.9390253764 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index ad1dd50610..4013103b7f 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.706438081051573 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1492567652 + - 0.0070917091 + - -0.0064258622 + - - 0.6675963108 + - 0.1089248985 + - -0.000426668 + - - -0.017885514 + - 1.1703896428 + - -0.0256108522 + - - -1.4266386911 + - 0.7657289157 + - 0.0293116135 + - - -1.3912276337 + - -0.7712127438 + - -0.0402575146 + - - 0.013067978 + - -1.0856730105 + - 0.0436247963 + - - 2.4799508135 + - -0.565602671 + - -0.8729348721 + - - 2.582270847 + - 1.0021679861 + - -0.0341631709 + - - 2.4881039941 + - -0.5191605708 + - 0.8861832005 + - - -1.8729815432 + - 1.1324262727 + - 0.9551945466 + - - -1.9777199567 + - 1.2087655281 + - -0.7997234372 + - - -1.7711541623 + - -1.1659419474 + - -0.9827886759 + - - -1.9017357259 + - -1.2631946903 + - 0.7853005915 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index d5c4a6afa5..4dacba57e6 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.321915363024928 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0959912043 + - 0.0141399008 + - 6.07949e-05 + - - 0.615276598 + - 0.1109005785 + - -0.0001090644 + - - -0.2545012839 + - 1.1482347389 + - -5.39553e-05 + - - -1.524593283 + - 0.513582435 + - 6.94414e-05 + - - -1.424563217 + - -0.7822188704 + - 3.94399e-05 + - - -0.0638508041 + - -1.0456639621 + - -6.46748e-05 + - - 2.4445630991 + - -0.5275044566 + - -0.8794665851 + - - 2.4448611698 + - -0.5206885488 + - 0.8836618872 + - - 2.534726968 + - 1.0092088597 + - -0.0037994402 + - - -0.0275401105 + - 2.1992562179 + - -9.34454e-05 + - - -2.5069015875 + - 0.9594257982 + - 0.0001356036 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index acb982f268..29787626b8 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.85643304501032 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1633561962 + - -0.1480308398 + - -2.18723e-05 + - - -0.232650515 + - 0.3978822253 + - -2.85204e-05 + - - -1.2272836619 + - -0.2769435423 + - 5.9295e-06 + - - 1.6971694852 + - 0.2228500526 + - 0.8779056017 + - - 1.6981317855 + - 0.2247741532 + - -0.8765300683 + - - 1.1505321145 + - -1.2353705947 + - -0.0011415726 + - - -0.3117981776 + - 1.5041864142 + - 2.09591e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index d1160618f6..368e58b0fa 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.5090788942519313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8314697857 + - -0.0931749342 + - 6.9858e-06 + - - 0.415722244 + - 0.37238931 + - -2.08967e-05 + - - -0.527353436 + - -0.469121319 + - -1.84543e-05 + - - -1.7719870033 + - 0.168816158 + - 1.08309e-05 + - - 2.3577552734 + - 0.2828184373 + - 0.8791388633 + - - 2.3580790471 + - 0.2836177905 + - -0.8785834037 + - - 1.8704017162 + - -1.1805530859 + - -0.0004648127 + - - 0.189847132 + - 1.4389502954 + - -4.0523e-06 + - - -2.3918652684 + - -0.5667997226 + - 3.94031e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index b6d9e4f9e7..d9ca0657a2 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -117,6 +117,60 @@ calculated_data: - H - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -101.87709556525348 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3895690603 + - -0.1221765449 + - -0.0001943063 + - - -0.0886160311 + - 0.1256460216 + - -0.000570993 + - - -0.6264273725 + - 1.1997582044 + - 8.17652e-05 + - - 1.9168331797 + - 0.8258487122 + - -0.0183334905 + - - 1.6637012846 + - -0.6885271163 + - 0.8894487011 + - - 1.6608782773 + - -0.7228323045 + - -0.8676619224 + - - -0.7887315822 + - -1.030992069 + - -0.00013228 + - - -1.725859279 + - -0.7854352349 + - 0.0015426256 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 7d51eca1a5..b27b9f3148 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.66116965609032 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2833604571 + - -0.610814849 + - -0.0016921747 + - - -3.4987e-06 + - 0.1845486109 + - -6.81906e-05 + - - 2.24882e-05 + - 1.3918699601 + - 1.29587e-05 + - - -1.2833840526 + - -0.610779009 + - 0.0016655549 + - - 2.1353112248 + - 0.0566567975 + - -0.0983428219 + - - 1.3636080623 + - -1.1754973452 + - 0.9298362784 + - - 1.2802703464 + - -1.3375175933 + - -0.8160957821 + - - -1.3628633763 + - -1.1771755614 + - -0.928875847 + - - -2.1354093369 + - 0.0568506119 + - 0.0965396128 + - - -1.2809342607 + - -1.3360051075 + - 0.8174037524 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 9c4b700308..085084f1ee 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -129,6 +129,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.696839673580295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3510696016 + - -0.3579670001 + - -2.9528e-05 + - - -0.0830763857 + - 0.1198024537 + - -0.0001157336 + - - -0.3601097225 + - 1.3158420001 + - -2.379e-06 + - - -1.1287692773 + - -0.8657293051 + - 4.611e-06 + - - 2.0192022658 + - 0.4987363182 + - -0.004417468 + - - 1.5453998047 + - -0.9780353579 + - -0.8769022754 + - - 1.5473041627 + - -0.970034517 + - 0.8820686264 + - - -2.1551829283 + - -0.5292029803 + - 0.0003489683 + - - -0.9111891568 + - -1.9248363554 + - -0.000234916 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index e2281cc68e..ccf4fd0885 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.03346130357684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3158069044 + - -0.9928961839 + - 7.45157e-05 + - - 0.4694065836 + - 0.2406599847 + - 0.0001738821 + - - 0.8273763156 + - 1.3649175973 + - -4.44606e-05 + - - -1.2854747323 + - -0.1479961468 + - -7.3867e-06 + - - 1.0824446778 + - -1.5881240173 + - -0.8818446864 + - - 2.3646420609 + - -0.7079140732 + - 0.0047286117 + - - 1.0756922572 + - -1.5939509957 + - 0.8761069464 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index a133d075e9..06cf356700 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.8974613258934416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1647236343 + - -0.0982583775 + - 1.8977e-06 + - - -0.2472651951 + - 0.4321836987 + - 3.81e-06 + - - -1.2538437061 + - -0.174105128 + - -8.602e-07 + - - 1.6785343483 + - 0.2895026399 + - -0.8783372227 + - - 1.1688260985 + - -1.189918213 + - 0.0001213027 + - - 1.6786385671 + - 0.2897046704 + - 0.8781885552 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index b5820247b3..9ba6459221 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -73,6 +73,40 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.7117482666365 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 3.3443e-06 + - 0.597758051 + - - -0.0 + - -3.3443e-06 + - -0.597758051 + - - -1.0e-10 + - -7.2204e-06 + - 1.6611893439 + - - 1.0e-10 + - 7.2204e-06 + - -1.6611893439 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index ab6fdd94f6..bc75cbff82 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -315,6 +315,150 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.92654179355389 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9238364201 + - 0.6247407366 + - 1.3717405972 + - - 0.4023352875 + - 1.2020758465 + - 0.8653163642 + - - 1.4888792703 + - 0.1244140634 + - 0.9456426131 + - - 1.089911566 + - -1.0774100034 + - 0.0826558573 + - - -0.2378783635 + - -1.649234067 + - 0.5910851003 + - - -1.3285000619 + - -0.5756832378 + - 0.509608987 + - - -1.4890024984 + - -0.1241100439 + - -0.9456358856 + - - -0.1638741242 + - 0.4509370371 + - -1.4577059334 + - - 0.2379656444 + - 1.6492387707 + - -0.5910647534 + - - 0.9239380459 + - -0.6251156669 + - -1.3716965794 + - - -1.7039927857 + - 1.3916772295 + - 1.3340003938 + - - -0.8229032605 + - 0.3170906343 + - 2.4173905 + - - 0.6891369173 + - 2.0583734516 + - 1.4819399916 + - - 1.6267145444 + - -0.191241488 + - 1.9846383079 + - - 2.4451532162 + - 0.5308543106 + - 0.6012113437 + - - 1.8664024684 + - -1.845109178 + - 0.1416448964 + - - -0.5243124398 + - -2.519037047 + - -0.0086168467 + - - -0.1261239052 + - -1.99112226 + - 1.6249201605 + - - -2.2749192923 + - -0.9856599185 + - 0.8730354748 + - - -1.7955272247 + - -0.9703981053 + - -1.568457116 + - - -2.2767572077 + - 0.6325714135 + - -1.0170004169 + - - -0.2806447505 + - 0.7723911304 + - -2.4963408799 + - - -0.524540027 + - 2.4316831607 + - -0.6583316494 + - - 1.1758936214 + - 2.0779071288 + - -0.9581368101 + - - 0.6550040828 + - -1.4794507929 + - -2.0009654113 + - - 1.8717859653 + - -0.2296502818 + - -1.7506101427 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 46b44cb132..6235970be9 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.55798987300646 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.624e-07 + - -1.829e-07 + - 1.3001794078 + - - 3.1791e-06 + - 2.5926e-06 + - 6.7e-09 + - - -2.966e-07 + - -6.324e-07 + - -1.3001793955 + - - 0.9285438195 + - -0.0 + - 1.8566360397 + - - -0.9285518216 + - -4.1375e-06 + - 1.8566255608 + - - -2.205e-07 + - -0.9285510353 + - -1.8566265804 + - - -4.4979e-06 + - 0.9285445086 + - -1.8566351338 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index c1ed5ab8e4..b79649f456 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -118,6 +118,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.51530921168798 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2184530511 + - 0.0 + - 0.1968885009 + - - 0.0 + - 0.0 + - -0.4463600507 + - - -1.2184530511 + - -1.89e-08 + - 0.1968885009 + - - 1.2733676725 + - 0.0 + - 1.2780953597 + - - 2.1473381663 + - 0.0 + - -0.3542461414 + - - 0.0 + - 0.0 + - -1.5321994746 + - - -2.1473381663 + - 2.619e-07 + - -0.3542461414 + - - -1.2733676725 + - -2.094e-07 + - 1.2780953597 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index be914ca2d3..cf948827eb 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -63,6 +63,35 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.92728632143101 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1412772202 + - - -0.8041943049 + - -0.0 + - -0.4944702708 + - - 0.8041943049 + - 0.0 + - -0.4944702708 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index e40c094385..c24d4e06f0 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.898154560246205 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7252541279 + - 0.0695045682 + - 0.0 + - - 0.6532017699 + - -0.090956344 + - 0.0 + - - -1.2421913338 + - -0.0989357727 + - 0.9315507448 + - - -1.2421913338 + - -0.0989357727 + - -0.9315507448 + - - 1.1317473038 + - 0.2087684883 + - -0.8343420245 + - - 1.1317473038 + - 0.2087684883 + - 0.8343420245 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index b527a175d4..b345959511 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 179.87375713738643 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6721138574 + - - 0.0 + - 0.0 + - -0.5977604391 + - - 0.9421579054 + - 0.0 + - 1.2078466247 + - - -0.9421579054 + - -4.59e-08 + - 1.2078466247 + - - -0.8654154089 + - 0.0 + - -1.1320265498 + - - 0.8654154089 + - -6.05e-08 + - -1.1320265498 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 44822b2299..90c40b02dc 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -73,6 +73,40 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.500307781010624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.49741e-05 + - 3.0676e-05 + - -0.1128768872 + - - 0.1717456763 + - -0.9245787457 + - 0.2633179809 + - - 0.7150671173 + - 0.6108431531 + - 0.2633953695 + - - -0.8867079749 + - 0.3135208607 + - 0.2634248597 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index f8702baf6a..6b60800603 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 151.39580552022474 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 9.1337e-06 + - -4.07975e-05 + - 3.42847e-05 + - - 0.7696641706 + - -0.6748829163 + - -0.0120518323 + - - 0.3256316032 + - 0.8811242048 + - 0.4064760534 + - - -0.3242986519 + - 0.1649800647 + - -0.956651205 + - - -0.7710610579 + - -0.3709357707 + - 0.5619869908 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index f682f2a88c..a40cf18342 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.845239891311543 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.325210123 + - 2.48282e-05 + - 0.0744606366 + - - -0.9300634138 + - 6.4431e-06 + - 0.010298761 + - - -0.2199976225 + - -1.2003380108 + - 0.0065834819 + - - 1.1649945108 + - -1.1952748123 + - -0.0038491878 + - - 1.8702735899 + - -7.7246e-06 + - -0.0093539474 + - - 1.1650048175 + - 1.1952673482 + - -0.003843332 + - - -0.219985687 + - 1.2003455381 + - 0.0065967961 + - - -2.7651358413 + - 0.8338916945 + - -0.2803669448 + - - -2.765129928 + - -0.8340428729 + - -0.2799015799 + - - -0.7611967391 + - -2.1395654582 + - 0.0167252217 + - - 1.6979223806 + - -2.137851114 + - -0.0077725493 + - - 2.9518896234 + - -1.25757e-05 + - -0.0175469951 + - - 1.6979424614 + - 2.1378382954 + - -0.0077452158 + - - -0.761178266 + - 2.1395755433 + - 0.0167881768 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 88a409e69b..5cba35f906 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.315438535439363 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.745085574 + - -0.3279475169 + - 0.0003857131 + - - 1.7513132051 + - 0.6774248241 + - -0.0003604182 + - - 0.4505041413 + - 0.2761522751 + - -0.0002138113 + - - 0.0414341758 + - -1.0516073324 + - -0.000229136 + - - -1.3193416135 + - -1.3450552264 + - -5.62966e-05 + - - -2.265960291 + - -0.3371699061 + - 0.0001530983 + - - -1.8441899267 + - 0.9891786987 + - 0.0001553142 + - - -0.4981621755 + - 1.2976283013 + - -3.85994e-05 + - - 3.699657414 + - 0.1909552967 + - 0.0004770431 + - - 2.6757992119 + - -0.9565666442 + - 0.8922382841 + - - 2.6764376067 + - -0.957375659 + - -0.8909427748 + - - 0.7602800967 + - -1.8577649664 + - -0.0003872943 + - - -1.6328349551 + - -2.3814865533 + - -7.89965e-05 + - - -3.320790151 + - -0.5768744027 + - 0.0003214469 + - - -2.5729362295 + - 1.7896792862 + - 0.0003348748 + - - -0.1523379413 + - 2.3229592901 + - -1.69304e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index 5d126b632b..f43918c6cf 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -62,6 +62,35 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.036023257885578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1435451957 + - - -0.7974709983 + - -0.0 + - -0.5024081849 + - - 0.7974709983 + - 0.0 + - -0.5024081849 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index 7d725a00c3..a59b271555 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.454737283245081 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2043967139 + - 0.2432026821 + - 0.0 + - - 1.3237828975 + - 1.320728374 + - 0.0 + - - -0.0410373964 + - 1.0977547723 + - 0.0 + - - -0.5268398654 + - -0.2073409718 + - 0.0 + - - 0.3542268568 + - -1.2814747954 + - 0.0 + - - 1.7232168717 + - -1.0575988431 + - 0.0 + - - -1.9860041061 + - -0.4648366271 + - 0.0 + - - -2.8311541888 + - 0.3935029343 + - 0.0 + - - 3.2721838253 + - 0.422083728 + - 0.0 + - - 1.7088450719 + - 2.3320769045 + - 0.0 + - - -0.7484063599 + - 1.9167368255 + - 0.0 + - - -0.0370479938 + - -2.2927677022 + - 0.0 + - - 2.4119187454 + - -1.8919670666 + - 0.0 + - - -2.2687116103 + - -1.5367937094 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index 8887398e65..b9b8127491 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.559616683571242 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1064983175 + - -1.3840764259 + - -0.0002512383 + - - -1.1451514841 + - -0.7842096748 + - -0.0001692298 + - - -1.2516380517 + - 0.5995946759 + - -0.0001016588 + - - -0.106075863 + - 1.3834257734 + - -0.0001163736 + - - 1.1455739639 + - 0.7835589097 + - -0.0001984241 + - - 1.2520605777 + - -0.6002452013 + - -0.0002659351 + - - 0.189398676 + - -2.46360599 + - -0.0003035641 + - - -2.0381395669 + - -1.3960832211 + - -0.0001579315 + - - -2.2276772117 + - 1.067876463 + - -3.79547e-05 + - - -0.188977309 + - 2.462955344 + - -6.40404e-05 + - - 2.0385622319 + - 1.395432237 + - -0.0002098268 + - - 2.2280990853 + - -1.0685281768 + - -0.0003295402 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index bd22b05666..9735d641aa 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.44480641988514 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2727269911 + - -0.0830858969 + - -7.23133e-05 + - - 0.50562284 + - -0.0001116833 + - 1.45376e-05 + - - -0.1915962198 + - 1.2030984746 + - -2.77485e-05 + - - -1.5780294136 + - 1.2007131565 + - -1.60466e-05 + - - -2.2804775725 + - 0.0046572811 + - -6.3522e-06 + - - -1.5829233938 + - -1.1947159712 + - 1.46363e-05 + - - -0.1972332827 + - -1.2012704902 + - 4.55798e-05 + - - 2.4891305189 + - 1.2376563281 + - 0.0009897552 + - - 0.3461606456 + - 2.142830126 + - -8.47642e-05 + - - -2.1107108994 + - 2.1430693308 + - -3.34832e-05 + - - -3.3623949075 + - 0.0071698401 + - -1.08207e-05 + - - -2.1194529319 + - -2.1347894892 + - 3.43144e-05 + - - 0.3414579719 + - -2.1407863902 + - 0.0001143729 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index f9b0e9af42..12658c6ece 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -184,6 +184,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.03590411171894 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8267925952 + - -0.0005433905 + - 0.0010043358 + - - 1.126500002 + - 1.204596866 + - 0.0008124843 + - - -0.2511967141 + - 1.2108128034 + - 0.0006842787 + - - -0.9869657491 + - -0.0003294527 + - 0.0007444536 + - - -0.2513732874 + - -1.2115808947 + - 0.0009400581 + - - 1.1263218294 + - -1.2055801801 + - 0.0010672313 + - - -2.3877413727 + - -0.0002624826 + - 0.0006143087 + - - 2.9088391262 + - -0.0006243028 + - 0.001104017 + - - 1.6685115931 + - 2.1417560871 + - 0.0007624156 + - - -0.7924749255 + - 2.1492139398 + - 0.000533887 + - - -0.7927996986 + - -2.1498965469 + - 0.0009901314 + - - 1.6681857974 + - -2.1428247638 + - 0.0012167172 + - - -2.9431764325 + - -0.9272206071 + - 0.0006570269 + - - -2.9431451734 + - 0.9267134763 + - 0.0004695179 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 583a6128e7..5074b05130 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.962282838384148 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.869538852 + - -1.64311e-05 + - 2.5363e-06 + - - 1.1328657269 + - 1.1917855197 + - 2.053e-07 + - - -0.2423827743 + - 1.2063951492 + - -2.6868e-06 + - - -1.0349240267 + - 2.3309e-05 + - -1.4172e-06 + - - -0.2424011499 + - -1.2063610685 + - -2.6865e-06 + - - 1.1328426844 + - -1.1918077941 + - 2.037e-07 + - - -2.4150684769 + - -5.1539e-06 + - 1.0869e-06 + - - 2.9525606116 + - -2.70786e-05 + - 5.1223e-06 + - - 1.6614119748 + - 2.1429057346 + - 6.644e-07 + - - -0.764909059 + - 2.1592243619 + - -4.2896e-06 + - - -0.7649616793 + - -2.1591706644 + - -4.4676e-06 + - - 1.6613548745 + - -2.1429475202 + - 6.539e-07 + - - -2.9741862561 + - 0.9287730278 + - 9.21e-06 + - - -2.9740954798 + - -0.9288390433 + - 9.6555e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index f4643fd6ac..98a9e49f97 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.70448315648644 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.321775784 + - -0.7404700639 + - 0.0 + - - 0.3155869124 + - -1.0372e-06 + - -1.1300790012 + - - -0.3217706212 + - 0.7404729343 + - 0.0 + - - 0.3155869124 + - -1.0372e-06 + - 1.1300790012 + - - -1.1515043965 + - -1.4246035724 + - 0.0 + - - 1.4010307468 + - -6.3239e-06 + - -1.2138525401 + - - -0.2124125732 + - 1.1884e-06 + - -2.0768513308 + - - -1.151496422 + - 1.4246094067 + - 0.0 + - - 1.4010307468 + - -6.3239e-06 + - 1.2138525401 + - - -0.2124125732 + - 1.1884e-06 + - 2.0768513308 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index bf8b17a71d..17763ff043 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.95092663030763 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9866897153 + - 0.2166459128 + - 0.8438442579 + - - -1.5144001505 + - -0.1474951114 + - -0.5580213976 + - - -0.151646205 + - -0.8292433863 + - -0.5512953806 + - - 0.9564934638 + - 0.1166801551 + - -0.1216646788 + - - 1.9916469241 + - -0.4609815698 + - 0.5474613142 + - - 0.9384865519 + - 1.304661557 + - -0.3741412243 + - - -1.2898228023 + - 0.9083472264 + - 1.3194855992 + - - -2.9644792433 + - 0.698189138 + - 0.8181476762 + - - -2.0694447062 + - -0.6716839066 + - 1.4750916827 + - - -1.4462716667 + - 0.7511448134 + - -1.1708166133 + - - -2.2378527394 + - -0.812938486 + - -1.0353973362 + - - -0.1644762549 + - -1.7131930185 + - 0.0929729428 + - - 0.1076422719 + - -1.1715576692 + - -1.5573208135 + - - 2.013105059 + - -1.4435915736 + - 0.7449345037 + - - 2.7796348402 + - 0.1113365873 + - 0.7966261479 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index 379353365f..a0894a920e 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -62,6 +62,35 @@ calculated_data: - C - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -93.26764665642678 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.19e-08 + - 1.8e-09 + - 1.6e-09 + - - -8.2e-09 + - -7.0e-10 + - 1.1583612371 + - - -8.2e-09 + - -7.0e-10 + - -1.1583612383 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 9c7de8459b..5670c5c96f 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -62,6 +62,35 @@ calculated_data: - S - C - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.76471665129017 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.9456e-06 + - 0.0 + - 1.5477499352 + - - -3.17097e-05 + - 0.0 + - 1.41e-08 + - - 5.9456e-06 + - 0.0 + - -1.5477499405 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index 52d1c476cb..b03112ea62 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - C - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.5012334086251 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.642439562 + - - 0.0 + - 0.0 + - -0.4818296715 + isotopes: + - 12 + - 16 + symbols: + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 07f7a69f5e..040704536c 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -95,6 +95,50 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -145.57394381919232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086126738 + - -0.0 + - 0.6771937554 + - - 0.0 + - 0.0 + - -0.0991542633 + - - 0.0 + - 0.0 + - -1.3004492162 + - - -1.086126738 + - 0.0 + - 0.6771937554 + - - 1.8470236196 + - -0.0 + - 0.0817136218 + - - -1.8470236196 + - 0.0 + - 0.0817136218 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index 026067557d..bb38c39964 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -62,6 +62,35 @@ calculated_data: - O - C - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.99125380025091 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.4e-09 + - -1.6769167162 + - - 0.0 + - -1.49e-08 + - -0.5257349885 + - - 0.0 + - 2.4e-09 + - 1.0356089788 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index c6016062c7..f3b67e92c7 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - Cl - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.514390394008952 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5622927484 + - - 0.0 + - 0.0 + - -1.0621085248 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 7715f3741b..0586c2ad9f 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - Cl - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.68161755919731 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5002397687 + - - 0.0 + - 0.0 + - -1.0630095085 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 6eb0c7fe5f..51a1911157 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -62,6 +62,35 @@ calculated_data: - Cl - O - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.4928233166921 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3949116087 + - -0.0 + - 0.1799906798 + - - 0.0 + - 0.0 + - -0.764959103 + - - -1.3949116087 + - 0.0 + - 0.1799906798 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index 95e70e6728..a275de6067 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -73,6 +73,40 @@ calculated_data: - C - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.89395303105464 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 6.84e-08 + - -2.15332e-05 + - 1.8107265552 + - - -3.51e-08 + - 8.99441e-05 + - 0.6149468496 + - - 6.0e-10 + - -1.63184e-05 + - -1.0251420719 + - - -2.101e-07 + - -0.0001330519 + - 2.8733747944 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index d843e9ffbe..735f4f901d 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.749938239974998 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2668120981 + - -0.0038379933 + - 7.42466e-05 + - - 1.5735160414 + - 1.19796298 + - 3.51527e-05 + - - 0.1865081457 + - 1.2082302858 + - -4.17133e-05 + - - -0.4942528507 + - 0.0021701918 + - -7.76064e-05 + - - 0.1812711562 + - -1.2068285873 + - -4.23828e-05 + - - 1.568300193 + - -1.2026192372 + - 3.42245e-05 + - - -2.2337820036 + - 0.0058557515 + - -0.0001622425 + - - 3.3488189883 + - -0.0061956132 + - 0.0001367427 + - - 2.1125029686 + - 2.1363555048 + - 6.59694e-05 + - - -0.3653477336 + - 2.137498558 + - -7.09971e-05 + - - -0.3745955276 + - -2.1337011167 + - -7.21465e-05 + - - 2.1031852515 + - -2.1433582048 + - 6.40521e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index 80036ae4ef..67ce3c1b83 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -63,6 +63,35 @@ calculated_data: - Cl - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.852451409182702 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3230764104 + - -0.0601127549 + - 0.0 + - - -1.0238363263 + - 0.5202092348 + - -0.0 + - - -1.7877010458 + - -0.3924696305 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index dd4bda2030..8e0885eb86 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.55290151966212 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.59955331 + - -0.3555850321 + - 3.1365e-06 + - - 0.477633466 + - 0.6572447006 + - 3.5395e-06 + - - -1.1248875305 + - -0.1511768975 + - 4.36e-08 + - - 2.5602066307 + - 0.1632436729 + - -0.0005045688 + - - 1.549713741 + - -0.9904246328 + - 0.8836975314 + - - 1.5491218371 + - -0.9910277271 + - -0.8832239414 + - - 0.5004629098 + - 1.2891426876 + - 0.8839741768 + - - 0.5004622444 + - 1.2891152461 + - -0.8839839945 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index c59c969c1a..47df58a381 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -84,6 +84,45 @@ calculated_data: - Cl - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.566730299995783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001031249 + - -0.0007485688 + - 0.4590745316 + - - 1.6584356545 + - -0.2547437245 + - -0.0843574687 + - - -1.0503071738 + - -1.3076461783 + - -0.0841943646 + - - -0.6085560383 + - 1.5626397071 + - -0.0841440781 + - - 0.0010809841 + - 0.0002447397 + - 1.5413833034 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index 1d20a7842b..c98e9002c4 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -63,6 +63,35 @@ calculated_data: - Cl - C - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.715970665563299 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0224038825 + - -0.0557697815 + - -0.0 + - - -0.7025344419 + - 0.4470017332 + - 0.0 + - - -1.6457074189 + - -0.2167405142 + - -0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index 004c9e4a24..fba015196f 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.71634349107305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1247767926 + - 9.0653e-06 + - 7.187e-06 + - - 0.6563712109 + - 1.1218e-05 + - -5.1386e-06 + - - -1.4698413586 + - -0.5156188403 + - -0.8901017492 + - - -1.4696501443 + - -0.5133817104 + - 0.8914224997 + - - -1.4701583268 + - 1.0287554538 + - -0.0012765167 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index 3afcab167d..fea93a5826 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -74,6 +74,40 @@ calculated_data: - Cl - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.295401355291443 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1097509256 + - -0.0003277862 + - 0.0 + - - 0.5814008327 + - 2.65173e-05 + - 0.0 + - - -1.6126530631 + - 0.0007579607 + - 0.9509743351 + - - -1.6126530631 + - 0.0007579607 + - -0.9509743351 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 5ad9eb5083..ec78c30a90 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -63,6 +63,35 @@ calculated_data: - C - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.39864316929835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1709385492 + - 0.1763143411 + - -0.0 + - - -0.5031634975 + - -0.0109430036 + - 0.0 + - - 1.528148162 + - -0.8718549847 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index ca00ed720d..1143a497fe 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -73,6 +73,40 @@ calculated_data: - O - O - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.69927378002999 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6565274857 + - -0.3810700097 + - -0.0662056951 + - - 0.5475642659 + - 0.809779638 + - 0.4256186799 + - - -0.5475685844 + - 0.8097667466 + - -0.4256233518 + - - -1.6565254535 + - -0.3810694654 + - 0.0662078936 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index f399108773..a096eaad9c 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -84,6 +84,45 @@ calculated_data: - F - F - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -171.00167402702374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.347395845 + - 1.15715e-05 + - 6.60933e-05 + - - 0.8087942708 + - 1.1690164487 + - 0.4273626978 + - - 0.8080996402 + - -0.2143234785 + - -1.2262799169 + - - 0.8087422732 + - -0.9547886815 + - 0.7985166065 + - - -1.406770631 + - 4.65866e-05 + - 0.0001887619 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index 1514c16b24..eec65dc71c 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -63,6 +63,35 @@ calculated_data: - N - C - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.642375282442732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -9.503e-07 + - -1.2609440864 + - - 0.0 + - 2.2661e-06 + - -0.0385877697 + - - 0.0 + - -8.681e-07 + - 1.1322669029 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 2490a587fd..33743425df 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -73,6 +73,40 @@ calculated_data: - C - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.932399069697679 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1124777254 + - 0.1094862136 + - -0.0 + - - -0.1821628158 + - 0.0072068279 + - 0.0 + - - -1.332131963 + - -0.021491239 + - 0.0 + - - 1.5180788334 + - -0.7686920032 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index ea5062cdc3..8356984741 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -62,6 +62,35 @@ calculated_data: - F - C - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.2366166247418873 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -5.36797e-05 + - 1.1131323106 + - - 0.0 + - 0.0001692986 + - -0.1525259784 + - - -0.0 + - -7.60963e-05 + - -1.3004335606 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index 9aed48bdf1..377d696cff 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - C - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.548100091707493 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6290567936 + - - 0.0 + - 0.0 + - -0.5391915374 + isotopes: + - 12 + - 14 + symbols: + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 95d77bbc14..8eba34e707 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -62,6 +62,35 @@ calculated_data: - Cl - C - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.86032815019513 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -7.83649e-05 + - 0.9759566357 + - - 0.0 + - 0.0005376626 + - -0.6575117499 + - - -0.0 + - -0.0002705391 + - -1.8065989011 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index 5df5421c12..569d529f9e 100644 --- a/input/reference_sets/main/Cyanogen.yml +++ b/input/reference_sets/main/Cyanogen.yml @@ -73,6 +73,40 @@ calculated_data: - C - C - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.324821473542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.7576e-06 + - 3.2685e-06 + - 1.8417372894 + - - -6.9985e-06 + - -3.4812e-05 + - 0.6942834234 + - - -2.3504e-06 + - 6.46982e-05 + - -0.6942834314 + - - 3.2557e-06 + - -2.88852e-05 + - -1.8417372825 + isotopes: + - 14 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 0fea4767b9..92ae284f0f 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.237865207464361 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0761767707 + - 0.0 + - -0.1334618025 + - - 0.0 + - -1.0761767707 + - 0.1334618025 + - - -1.0761767707 + - -0.0 + - -0.1334618025 + - - -0.0 + - 1.0761767707 + - 0.1334618025 + - - 1.3840137051 + - -5.29574e-05 + - -1.1799675428 + - - 1.9666520023 + - 0.0001592317 + - 0.493570737 + - - 0.0001592317 + - -1.9666520023 + - -0.493570737 + - - -5.29574e-05 + - -1.3840137051 + - 1.1799675428 + - - -1.9666520023 + - -0.0001592317 + - 0.493570737 + - - -1.3840137051 + - 5.29574e-05 + - -1.1799675428 + - - 5.29574e-05 + - 1.3840137051 + - 1.1799675428 + - - -0.0001592317 + - 1.9666520023 + - -0.493570737 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 2aca419c83..2bdfda5aa0 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.63115500209604 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6981813664 + - -0.7814783156 + - -3.3649e-06 + - - -0.698287178 + - 0.7814066309 + - 3.3928e-06 + - - 0.8115286641 + - 0.6660271438 + - -4.8296e-06 + - - 0.8115581604 + - -0.6659552255 + - 3.6966e-06 + - - -1.1388180128 + - -1.2383574703 + - -0.8872135606 + - - -1.1388361028 + - -1.2383738204 + - 0.8871892372 + - - -1.138988344 + - 1.238278617 + - -0.8871813028 + - - -1.138965818 + - 1.2382604377 + - 0.8872088759 + - - 1.5978822796 + - 1.4090713072 + - -9.397e-06 + - - 1.5980163165 + - -1.4088804726 + - 1.27783e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index 994e96a494..99d32cdc9c 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.883423558222983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.879362786 + - 0.1057832682 + - 0.0988535657 + - - -0.5253435033 + - 0.0014318452 + - -0.3961462935 + - - 0.4685792315 + - -1.0793164881 + - 0.1040490265 + - - 1.5797342965 + - -0.0097409648 + - 0.0263301608 + - - 0.4763539334 + - 1.0705570025 + - 0.0733667081 + - - -2.4680806811 + - -0.6320206584 + - -0.2671860844 + - - -1.8971627556 + - 0.0376619735 + - 1.1101133338 + - - -0.5624495452 + - -0.0134682774 + - -1.488084835 + - - 0.580237167 + - -1.9934243221 + - -0.4789671571 + - - 0.2471627159 + - -1.3410652582 + - 1.1417058253 + - - 2.3319435163 + - -0.0010832275 + - 0.8124667075 + - - 2.0822024741 + - -0.0249495522 + - -0.9410634471 + - - 0.256250228 + - 1.3606158385 + - 1.1036839698 + - - 0.5894926344 + - 1.9696622374 + - -0.5302408842 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 6e3b4bec63..e8334d33c8 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.47161384683582 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1391609193 + - -1.4475566302 + - 0.2323100406 + - - -1.3240022295 + - -0.6032122479 + - -0.2323626353 + - - -1.1844430557 + - 0.8442912708 + - 0.2324673754 + - - 0.1391658168 + - 1.4475565756 + - -0.2323088512 + - - 1.3240007201 + - 0.6032084098 + - 0.2323728234 + - - 1.1844416399 + - -0.844287815 + - -0.2324789559 + - - -0.1438875702 + - -1.4987868773 + - 1.3273115591 + - - -0.2369625666 + - -2.4733941244 + - -0.1304206757 + - - -1.3722520469 + - -0.6253459273 + - -1.3272911989 + - - -2.260951627 + - -1.0309611566 + - 0.1316068241 + - - -2.0231436437 + - 1.4426015119 + - -0.1310760684 + - - -1.2270309329 + - 0.8742939006 + - 1.3274057636 + - - 0.2369642214 + - 2.473393229 + - 0.1304251653 + - - 0.1439060216 + - 1.4987892182 + - -1.3273101635 + - - 2.2609566082 + - 1.0309623871 + - -0.1315736417 + - - 1.372230687 + - 0.6253246184 + - 1.3273026957 + - - 2.0231484831 + - -1.4426041556 + - 0.1310396988 + - - 1.2270105317 + - -0.8742700021 + - -1.3274187405 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index 4c13977aec..4cdff764dc 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.41374955673251 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2719149433 + - -8.6211e-06 + - 0.3651858679 + - - -1.1461820962 + - -9.1438e-06 + - -0.0737254463 + - - -0.3881351934 + - 1.2775098826 + - -0.3621341646 + - - 1.0003086079 + - 1.2564469904 + - 0.2880112674 + - - 1.7739410991 + - 2.81789e-05 + - -0.099067696 + - - 1.0003625677 + - -1.2564339548 + - 0.2879745459 + - - -0.3881129061 + - -1.2775298753 + - -0.3620957354 + - - -0.2716640488 + - 1.3508614584 + - -1.4497957124 + - - -0.9895187131 + - 2.1215406602 + - -0.0280437532 + - - 0.8865490241 + - 1.2886356707 + - 1.3762837991 + - - 1.5528725559 + - 2.153450203 + - 0.0035305691 + - - 1.951209728 + - 5.24189e-05 + - -1.1805069615 + - - 2.7543723552 + - 3.28721e-05 + - 0.3812984415 + - - 0.8866616369 + - -1.2886938616 + - 1.3762504841 + - - 1.5529361194 + - -2.1534048032 + - 0.0034106541 + - - -0.2717130324 + - -1.3509347092 + - -1.4497616026 + - - -0.9894785517 + - -2.1215434079 + - -0.0279294884 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index 9db634f636..12a00c086d 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.62662615178249 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0060379196 + - -1.2119604518 + - -1.0584e-06 + - - -1.1718328072 + - -0.2854427956 + - 1.7667e-06 + - - -0.7388055864 + - 0.9817820124 + - -4.279e-07 + - - 0.7290505117 + - 0.9891226986 + - -4.694e-07 + - - 1.174712455 + - -0.2737241745 + - 1.9953e-06 + - - 0.0093683896 + - -1.8690422617 + - -0.8763867882 + - - 0.0093679662 + - -1.8690587182 + - 0.8763718236 + - - -2.2003111635 + - -0.6148177953 + - 3.5325e-06 + - - -1.3593256359 + - 1.866672966 + - -1.1227e-06 + - - 1.339766844 + - 1.8806379615 + - -1.758e-06 + - - 2.2061586439 + - -0.593055887 + - 3.4752e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 2c50d68429..2f39544d75 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.432696770189754 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.609183135 + - -1.503e-05 + - 0.7532339507 + - - -0.8748406108 + - 0.0004782277 + - -0.5147200125 + - - 0.0839844344 + - 1.1890192734 + - -0.5369072157 + - - 1.2390506906 + - 0.7732292198 + - 0.3905205134 + - - 1.2376974003 + - -0.7743407786 + - 0.390998126 + - - 0.0834946771 + - -1.1884191275 + - -0.538093366 + - - -2.2062984652 + - 0.8153209484 + - 0.8216960229 + - - -2.2064452289 + - -0.8153088332 + - 0.8209751548 + - - -1.5363172054 + - 0.0010672391 + - -1.3900750859 + - - 0.4427059137 + - 1.3336819568 + - -1.5590236891 + - - -0.3987004882 + - 2.1178326128 + - -0.2261417229 + - - 1.0680631533 + - 1.1495098827 + - 1.3979996489 + - - 2.1895772233 + - 1.1843104031 + - 0.0497683315 + - - 2.1881111585 + - -1.1874776733 + - 0.0524345274 + - - 1.0638629829 + - -1.149582802 + - 1.3983781933 + - - 0.4431141455 + - -1.3314242494 + - -1.5601401045 + - - -0.3997107931 + - -2.117625165 + - -0.2292972028 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 9cc3f9ab50..371b0ff81b 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.113934613995575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8870679272 + - -0.9438520308 + - 0.0579840349 + - - -0.6534860252 + - -1.1138252431 + - 0.0852551229 + - - -1.2299646729 + - 0.278027623 + - -0.2184475902 + - - -0.1457458405 + - 1.236767193 + - 0.2710829919 + - - 1.1395053614 + - 0.5538951675 + - -0.1964816425 + - - 1.3551618741 + - -1.5655826365 + - -0.7051524849 + - - 1.3181113269 + - -1.2436271492 + - 1.0143064034 + - - -0.9780353793 + - -1.4430476147 + - 1.0739111576 + - - -1.0002882324 + - -1.8639681711 + - -0.6253576685 + - - -2.2006345092 + - 0.4448589549 + - 0.2492924122 + - - -1.3611306157 + - 0.4047206928 + - -1.2969246963 + - - -0.2587713566 + - 2.2512911307 + - -0.1128270786 + - - -0.1641478913 + - 1.2907627979 + - 1.3642354487 + - - 2.0327945062 + - 0.9224837484 + - 0.308463724 + - - 1.2726797775 + - 0.7360319889 + - -1.2663047194 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index 9decc425ce..ec6da2c65b 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.939319473939898 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1255901038 + - 0.0001479324 + - -0.0332423289 + - - -0.3493933434 + - 0.0008137765 + - -0.3848493847 + - - 0.4334843443 + - 1.1933198947 + - 0.1584022939 + - - 1.9012893551 + - 0.7766104419 + - -0.0198607922 + - - 1.9021378523 + - -0.7761819675 + - -0.0148552359 + - - 0.4330303267 + - -1.1942225234 + - 0.1539136245 + - - -2.0071489961 + - -0.0028202914 + - 1.3034329094 + - - -0.299142481 + - 0.003203658 + - -1.4783583551 + - - 0.1794731691 + - 2.1275802424 + - -0.3409730326 + - - 0.1934271508 + - 1.3121434517 + - 1.21911546 + - - 2.2861906678 + - 1.151154536 + - -0.9693459391 + - - 2.5362349543 + - 1.1915915363 + - 0.7622305876 + - - 2.2973449998 + - -1.1569129891 + - -0.9575237186 + - - 2.5297694877 + - -1.1846012032 + - 0.7765589174 + - - 0.181657714 + - -2.1254305369 + - -0.3524251835 + - - 0.1883437835 + - -1.3203130552 + - 1.2126625825 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index 1745ad192d..06cc28516b 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.598404181771317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.03425e-05 + - -1.2171449087 + - -0.1466656332 + - - -1.2260680478 + - -0.3195514936 + - 0.1112355061 + - - -0.6631362893 + - 1.0698797183 + - -0.0499279815 + - - 0.6632089178 + - 1.0698470731 + - -0.0499089495 + - - 1.2260465713 + - -0.3196304754 + - 0.1112287721 + - - -4.6554e-05 + - -1.5287145432 + - -1.1927114744 + - - -7.30386e-05 + - -2.1199494538 + - 0.4630256534 + - - -1.6219669691 + - -0.4518658635 + - 1.1239956968 + - - -2.0483816821 + - -0.5286941844 + - -0.57508067 + - - -1.2830517921 + - 1.9548573815 + - -0.1119437584 + - - 1.283166165 + - 1.954794251 + - -0.1119130249 + - - 2.048321768 + - -0.528830533 + - -0.5751160149 + - - 1.6219672457 + - -0.4519965362 + - 1.1239733082 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index 9a005446ed..a326a12f13 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 125.48464260955922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8296465428 + - 0.1683157762 + - 0.0 + - - -0.7675977936 + - 0.3400542363 + - 0.0 + - - -0.2699870409 + - -0.8286138306 + - 0.0 + - - 1.3654187607 + - 0.3924572597 + - 0.9170275705 + - - 1.3654187607 + - 0.3924572597 + - -0.9170275705 + - - -1.4832065533 + - 1.13654727 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 4440cba821..83867bfb94 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 116.4398429554489 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4171719428 + - 0.0128627341 + - 0.6535765581 + - - -0.4171719428 + - 0.0128627341 + - -0.6535765581 + - - 0.8722055105 + - -0.1366405563 + - 0.0 + - - -0.9802950103 + - 0.0689285977 + - 1.5674523497 + - - -0.9802950103 + - 0.0689285977 + - -1.5674523497 + - - 1.7334164362 + - 0.5276310777 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index d3e245e661..c8e78c38f9 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.777842229536674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8283072177 + - -0.2559218077 + - 0.0 + - - -0.1925340479 + - 0.8452002736 + - 0.0 + - - -0.6358119105 + - -0.5893307691 + - 0.0 + - - 1.3869857034 + - -0.4283988471 + - 0.9090861531 + - - 1.3869857034 + - -0.4283988471 + - -0.9090861531 + - - -0.3223410976 + - 1.4152999292 + - 0.9090878793 + - - -0.3223410976 + - 1.4152999292 + - -0.9090878793 + - - -1.0645283008 + - -0.9867443867 + - 0.9091148118 + - - -1.0645283008 + - -0.9867443867 + - -0.9091148118 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 024ae3df7a..8609faaa95 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.97563906425321 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2325326757 + - 0.2383035839 + - 0.0 + - - -1.1462899277 + - -0.1355113882 + - 0.0 + - - 0.2215255404 + - -0.5874486937 + - 0.0 + - - 1.2505875178 + - 0.2292332406 + - 0.7462457879 + - - 1.2505875178 + - 0.2292332406 + - -0.7462457879 + - - 0.3347617544 + - -1.6622060485 + - 0.0 + - - 2.021378101 + - -0.3230300809 + - 1.2632279236 + - - 0.8958736643 + - 1.11355308 + - 1.2546005582 + - - 0.8958736643 + - 1.11355308 + - -1.2546005582 + - - 2.021378101 + - -0.3230300809 + - -1.2632279236 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index 8ef7308f28..e5b87baa53 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.89551034067448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8609825738 + - -1.88e-07 + - 0.0 + - - -0.4993370112 + - 6.186e-07 + - -0.6427291078 + - - -0.4993370112 + - 6.186e-07 + - 0.6427291078 + - - 1.4541080796 + - 0.9116933011 + - 0.0 + - - 1.4541058414 + - -0.9116952523 + - 0.0 + - - -1.0410348135 + - -2.8447e-06 + - -1.5702050332 + - - -1.0410348135 + - -2.8447e-06 + - 1.5702050332 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index 8ba3f61f37..1523ea286d 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -84,6 +84,45 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 118.3279705054108 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6600636417 + - 0.0 + - 0.3203985317 + - - 0.0 + - 0.0 + - -0.9270541691 + - - -0.6600636417 + - 2.27e-08 + - 0.3203985317 + - - 1.5928110351 + - 0.0 + - 0.8587709284 + - - -1.5928110351 + - -7.44e-08 + - 0.8587709284 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 6f6bfc6a58..8283d1cbeb 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -63,6 +63,35 @@ calculated_data: - N - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.41493788729674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6543840186 + - -0.0546400275 + - 0.0 + - - -0.4926506083 + - 0.1526472891 + - -0.0 + - - -1.1321338724 + - -0.6860508313 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 98fd14ee98..3e3c37c51f 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -62,6 +62,35 @@ calculated_data: - N - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 247.64840876089232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.366e-06 + - 0.6474876662 + - - -0.0 + - -1.71117e-05 + - -0.4368902749 + - - 0.0 + - 6.12203e-05 + - -1.4741817388 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index eafb580114..27176051b9 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.2602805433930088 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9941836232 + - - 0.0 + - 0.0 + - -0.9941836232 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index cd4afa3eff..55fe38aa74 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -73,6 +73,40 @@ calculated_data: - C - C - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.65397483192453 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2375525358 + - 0.0001556778 + - 5.0536e-06 + - - 0.5976206489 + - 6.44662e-05 + - 5.2063e-06 + - - -0.5976540379 + - -6.323e-06 + - 5.4654e-06 + - - -2.2375859595 + - -9.77178e-05 + - 5.8488e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index 316342538b..500ee6fa00 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -84,6 +84,45 @@ calculated_data: - Cl - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.815118496906386 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7667745606 + - - -1.4694777045 + - 0.0 + - -0.2162909099 + - - 1.4694777045 + - -3.01e-08 + - -0.2162909099 + - - 0.0 + - -0.8945552606 + - 1.3766205687 + - - 9.28e-08 + - 0.8945552606 + - 1.3766205687 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index d4b7921116..c420648c3c 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -74,6 +74,40 @@ calculated_data: - Cl - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.82356204582018 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0690889929 + - -0.6791471966 + - 0.0 + - - -0.006727143 + - 0.1705884237 + - -1.4616322758 + - - -0.006727143 + - 0.1705884237 + - 1.4616322758 + - - -0.1858110859 + - -1.7251233893 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index a5630d0650..438c7409f9 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -63,6 +63,35 @@ calculated_data: - C - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.86243236763333 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.8420659728 + - - -1.3928761744 + - -0.0 + - -0.1485999807 + - - 1.3928761744 + - 0.0 + - -0.1485999807 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index 32165aae25..14257780ce 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.21472356270915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.6797728126 + - 0.1040311075 + - -0.0514877046 + - - 1.3497277785 + - 0.7873004999 + - 0.2205635732 + - - 2.823e-07 + - -0.2353821535 + - -0.410921347 + - - -4.1707e-06 + - -1.4828718632 + - 0.4019923782 + - - -1.3497269937 + - 0.7873074768 + - 0.2205537745 + - - -2.6797705326 + - 0.104030317 + - -0.0514837397 + - - 2.8529744513 + - -0.0091601737 + - -1.1225645574 + - - 2.6941201695 + - -0.8850883958 + - 0.4049498777 + - - 3.4991488031 + - 0.6886373415 + - 0.3659872689 + - - 1.1747617009 + - 0.9137372803 + - 1.2911633798 + - - 1.2766584071 + - 1.7584024668 + - -0.2745632351 + - - -1.2766593981 + - 1.7584004641 + - -0.2745908557 + - - -1.1747595977 + - 0.9137643572 + - 1.291150945 + - - -2.694117298 + - -0.8850770287 + - 0.4049800021 + - - -3.4991486996 + - 0.6886467545 + - 0.3659725168 + - - -2.8529680777 + - -0.0091901111 + - -1.122558236 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index c3a304cbe3..d42e686e13 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.319416379181384 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -5.87792e-05 + - 1.3084436277 + - -0.3752313951 + - - 1.25673e-05 + - 0.0056720559 + - 0.2311024447 + - - -1.2044347584 + - -0.6625411435 + - -0.2501645796 + - - -2.4638129588 + - -0.0384131539 + - 0.3177834952 + - - 1.2044707492 + - -0.6624364128 + - -0.2502854253 + - - 2.4638280132 + - -0.0384225598 + - 0.3178335504 + - - -4.39332e-05 + - 1.9080464174 + - 0.3772240988 + - - -1.1252720994 + - -1.7036644407 + - 0.0694020133 + - - -1.2298706155 + - -0.649608582 + - -1.3494693121 + - - -3.3440074888 + - -0.5873115057 + - -0.0185796809 + - - -2.5640678805 + - 0.9949362769 + - -0.0115314887 + - - -2.4407092055 + - -0.0567179481 + - 1.4082522205 + - - 1.1253197976 + - -1.7036404217 + - 0.0690221088 + - - 1.2299148077 + - -0.6492311355 + - -1.3495845654 + - - 3.3440716602 + - -0.5869587172 + - -0.0189925585 + - - 2.5638363215 + - 0.9951354337 + - -0.0109052815 + - - 2.4409046277 + - -0.0573591699 + - 1.4082942496 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 340234f16b..a06f33b84a 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7052874467288989 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6906682906 + - - 0.0 + - 0.0 + - -0.6906682906 + isotopes: + - 19 + - 19 + symbols: + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 338b2deb89..b9d3924c07 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -84,6 +84,45 @@ calculated_data: - F - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -119.22527665924652 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.3350837244 + - - 0.0 + - 1.0777559524 + - -1.1198104443 + - - 7.2e-09 + - -1.0777559524 + - -1.1198104443 + - - -1.4555904335 + - 0.0 + - 0.651973007 + - - 1.4555904335 + - -1.986e-07 + - 0.651973007 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 93469cb41f..26a2e3782f 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -73,6 +73,40 @@ calculated_data: - O - O - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.537135531489339 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4289667344 + - -0.1196461551 + - 0.4738050094 + - - 0.5048410806 + - 0.3809935519 + - -0.5330323139 + - - -0.5048410806 + - -0.3809935519 + - -0.5330323139 + - - -1.4289667344 + - 0.1196461551 + - 0.4738050094 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index 760fb47ce8..aecba4d90e 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -63,6 +63,35 @@ calculated_data: - C - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.83807547749755 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5968364728 + - - -1.0289551187 + - -0.0 + - -0.1989454909 + - - 1.0289551187 + - 0.0 + - -0.1989454909 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 0662a75e3c..8077b867d6 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -73,6 +73,40 @@ calculated_data: - F - F - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -145.6200870695986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1433546678 + - -3.322e-07 + - -0.0 + - - -0.6313260792 + - 1.0621701987 + - -0.0 + - - -0.6313314482 + - -1.0621671324 + - 0.0 + - - 1.3129737176 + - -3.2005e-06 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index be9f152080..3773b3cb0b 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.69497583142911 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1877153745 + - 0.1749820436 + - -0.0546073098 + - - 0.9929767883 + - 0.1860723538 + - 0.0211174499 + - - 0.1135221898 + - 1.4136732177 + - 0.1912978418 + - - -1.2809311542 + - 1.0542210231 + - -0.2942368653 + - - -1.561927942 + - -0.3680439549 + - 0.1906747741 + - - -0.0147551795 + - -1.2873949691 + - -0.0436503124 + - - 0.1098106282 + - 1.6492620525 + - 1.2604703303 + - - 0.5724044904 + - 2.2498144393 + - -0.3329741583 + - - -2.0382202907 + - 1.747440841 + - 0.0720198898 + - - -1.3057599907 + - 1.0725520141 + - -1.3854623768 + - - -2.3522729063 + - -0.85212064 + - -0.3784049596 + - - -1.8334413466 + - -0.3840213875 + - 1.2464955479 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index adec71be0e..c1cd6845f7 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.301516772867515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3498021994 + - -0.278940515 + - 0.025786031 + - - 1.1647410449 + - -0.0830582601 + - 0.0102766945 + - - 0.1401055428 + - -1.1946340361 + - -0.196711672 + - - -1.4846236803 + - -0.4958319436 + - 0.168036454 + - - -0.9261747122 + - 1.171888756 + - -0.3049362035 + - - 0.5088153783 + - 1.2754892829 + - 0.1869458625 + - - 0.2111051138 + - -1.5371395529 + - -1.2317371129 + - - 0.3674312923 + - -2.0332415268 + - 0.4574979129 + - - -0.9857147 + - 1.2887546903 + - -1.3876994674 + - - -1.5903721275 + - 1.8979313739 + - 0.1572959543 + - - 0.5274126711 + - 1.4950253688 + - 1.2581910523 + - - 1.1007755171 + - 2.0353904081 + - -0.3218679398 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 35f8064c3f..8846311833 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.5090509328796105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.370931658 + - - 0.0 + - 0.0 + - -0.370931658 + isotopes: + - 1 + - 1 + symbols: + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index 75662e2d77..daed9a8182 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.87264015666011 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7817025849 + - -0.5704662138 + - 0.2363904747 + - - -0.9668013318 + - 0.1688782986 + - -0.6564843394 + - - 2.014e-06 + - 0.9350844152 + - -3.781e-07 + - - 0.9668002646 + - 0.168876859 + - 0.6564865016 + - - 1.7817018891 + - -0.570467764 + - -0.2363920428 + - - -2.5357574306 + - -1.0745747422 + - -0.3630145478 + - - -2.2755903713 + - 0.0956816476 + - 0.9522718885 + - - -1.2010393743 + - -1.3114926693 + - 0.7899425879 + - - -0.4578735805 + - 1.5569215081 + - 0.7758209425 + - - 0.4578865987 + - 1.556911092 + - -0.7758236942 + - - 1.2010113507 + - -1.3114128548 + - -0.7900240814 + - - 2.2756780317 + - 0.0956950116 + - -0.9521997558 + - - 2.5356854041 + - -1.074672878 + - 0.3630210399 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 97ab103fb3..999b8d6282 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.329798565358436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8067545033 + - -0.8040430241 + - 0.37758167 + - - 0.8958936689 + - 0.5002278871 + - -0.483701498 + - - -0.8958874907 + - 0.500208379 + - 0.4837123755 + - - -1.8067626081 + - -0.8040224939 + - -0.3775990024 + - - 2.7955191369 + - -0.8440743976 + - -0.0805363366 + - - 1.3196663289 + - -1.7686734993 + - 0.2518827714 + - - 1.9057628145 + - -0.5665937906 + - 1.4340481878 + - - -1.9057465731 + - -0.5665612638 + - -1.4340641578 + - - -1.3197123078 + - -1.7686700914 + - -0.2518987515 + - - -2.7955396215 + - -0.8440141066 + - 0.0804982402 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index ce46f1fc8b..c996bcefce 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.54169792597577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.561967745 + - 1.6888404151 + - -0.2291146087 + - - 0.0198749203 + - 0.4977923801 + - 0.3701707561 + - - 0.7414872203 + - -0.7878752881 + - -0.3330018471 + - - 2.1220561982 + - -0.927942446 + - 0.0289664028 + - - -1.3850286888 + - 0.2578499543 + - -0.3746807616 + - - -2.1334854018 + - -0.8786342352 + - 0.0822167194 + - - 2.4405753639 + - -1.8928361688 + - -0.3541555374 + - - 2.714211765 + - -0.1333951245 + - -0.4230519172 + - - 2.2470108274 + - -0.9104718378 + - 1.1145906106 + - - -2.1154767787 + - -0.9458082194 + - 1.1722148567 + - - -3.1540517807 + - -0.7216737533 + - -0.2536551647 + - - -1.7291031111 + - -1.7915535422 + - -0.3513959402 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index 6ac20bf24a..f6d30aa30a 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.240131136625855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1648399778 + - -0.1963291348 + - 8.82e-08 + - - 3.92e-08 + - 0.5932172011 + - 1.658e-06 + - - -1.1648400562 + - -0.196329102 + - 2.3e-07 + - - 1.2130694207 + - -0.8357967336 + - 0.8898891369 + - - 2.0191584334 + - 0.4770980208 + - -0.0002839333 + - - 1.2127997654 + - -0.836195296 + - -0.8896163876 + - - -1.2128438819 + - -0.8361457992 + - 0.8896500682 + - - -1.2130249632 + - -0.8358462889 + - -0.8898555059 + - - -2.0191586184 + - 0.4770979087 + - 0.0002014485 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index aa9d7ccac8..a0ab32e6f5 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -165.80254307987667 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.91525774 + - -1.1513792274 + - -0.0347843747 + - - -0.9249819763 + - -0.4335781454 + - -0.801984357 + - - 5.2947e-06 + - 0.5583465489 + - -1.245e-07 + - - -0.763280381 + - 1.2377564501 + - 0.9844502949 + - - 0.7633106559 + - 1.2377308347 + - -0.9844530962 + - - 0.9249551053 + - -0.4335960471 + - 0.8019778947 + - - 1.9152445241 + - -1.1513961389 + - 0.0347914381 + - - -2.4434515616 + - -1.7662317115 + - -0.7559728256 + - - -2.5927464847 + - -0.4490824232 + - 0.4436924346 + - - -1.429229435 + - -1.776362164 + - 0.7134201153 + - - 2.592746051 + - -0.4490959627 + - -0.4436617357 + - - 2.4434193258 + - -1.7662571351 + - 0.75598617 + - - 1.4292294537 + - -1.7763679266 + - -0.7134304374 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index c8123ca599..7c15866237 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.741889909171562 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3665266809 + - -0.5118550718 + - -3.4273e-06 + - - -3.34e-08 + - 0.6607762168 + - -2.4457e-06 + - - -1.3665266741 + - -0.5118550288 + - -4.7681e-06 + - - 1.342794231 + - -1.1392705378 + - 0.8906079107 + - - 2.2908139625 + - 0.0628686348 + - 0.0004745026 + - - 1.3433527425 + - -1.1386771699 + - -0.8910461939 + - - -1.3434875571 + - -1.1385230611 + - -0.8911597494 + - - -2.2908141959 + - 0.0628677794 + - 0.0007177393 + - - -1.3426586898 + - -1.1394245101 + - 0.8904940941 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index 19955c9852..c26af7f069 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.80647067748289 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3389227885 + - -0.7958086759 + - 0.1817811689 + - - -9.6864e-06 + - 0.2316583122 + - -0.4403485895 + - - -8.73335e-05 + - 1.4670823696 + - 0.3837136467 + - - 1.3390102333 + - -0.7956735169 + - 0.1817838424 + - - -2.2688096307 + - -0.2854189559 + - -0.0598268917 + - - -1.3137815543 + - -1.770373577 + - -0.3054517883 + - - -1.2363510088 + - -0.8915951329 + - 1.262510951 + - - 1.2364533246 + - -0.8914611372 + - 1.2625154984 + - - 1.313966553 + - -1.7702482733 + - -0.3054376947 + - - 2.2688512977 + - -0.2852017195 + - -0.0598318843 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index f41bcbbe26..4bc435c3f8 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.1235695504656342 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2062871683 + - -0.2236113867 + - 0.0201415408 + - - 3.678e-07 + - 0.5671221547 + - -0.1484960502 + - - -1.2062862461 + - -0.2236122579 + - 0.0201415628 + - - 2.0839867187 + - 0.4182630543 + - -0.0495585481 + - - 1.2464265781 + - -0.7678049169 + - 0.976064861 + - - 1.2697315837 + - -0.9612949682 + - -0.7822465919 + - - 2.1952e-06 + - 1.3351451938 + - 0.5092506405 + - - -1.2698698062 + - -0.9611221318 + - -0.7823958418 + - - -1.2463115367 + - -0.7680058455 + - 0.9759558008 + - - -2.0839738406 + - 0.4183063989 + - -0.0492965906 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index ca380e863a..386ee63ddd 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -73,6 +73,40 @@ calculated_data: - N - N - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.80541273340086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6662469432 + - -0.1024431763 + - 0.0337055878 + - - 0.5312424355 + - -0.0246328553 + - -0.1148088199 + - - 0.3380517243 + - 0.0907318637 + - -1.9470706107 + - - 1.4162228077 + - 0.0495853245 + - -2.3368879394 + isotopes: + - 16 + - 14 + - 14 + - 16 + symbols: + - O + - N + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index d26c5002db..d3790a1c5d 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -106,6 +106,55 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.27003535463507 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1213546653 + - -0.9789211101 + - 0.733589161 + - - 1.2162480436 + - 0.0160538987 + - 0.0986491089 + - - 2.1273759881 + - 0.5468304736 + - -0.4349737908 + - - 0.0010243956 + - 0.8315921845 + - -0.0041305651 + - - -1.2162957891 + - 0.0172598223 + - -0.0989140083 + - - -1.126073394 + - -0.9778441305 + - -0.7341848608 + - - -2.1236398777 + - 0.5491930766 + - 0.4399318427 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index a9f442a144..9c3152949b 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -95,6 +95,50 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.299110727854915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3127608414 + - -1.0880721679 + - 0.0 + - - 0.8549272279 + - 0.0008706665 + - 0.0 + - - 1.3103984456 + - 1.0908043638 + - 0.0 + - - -0.8547008155 + - -0.0009821621 + - 0.0 + - - -1.3101699475 + - -1.0909160089 + - 0.0 + - - -1.3125336038 + - 1.0879603244 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index b809b7689f..efa653b002 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -84,6 +84,45 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.70403447220539 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5695749504 + - -1.2202544315 + - 0.0 + - - -0.6015885268 + - -0.0273240615 + - 0.0 + - - 0.9921910594 + - 0.7204268002 + - 0.0 + - - 1.7473649258 + - -0.1231020162 + - 0.0 + - - -1.5195671914 + - 0.7368915513 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index a8a57c26d2..3b8f79eacb 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - N - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.24570420291084236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5446495561 + - - 0.0 + - 0.0 + - -0.5446495561 + isotopes: + - 14 + - 14 + symbols: + - N + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index c976834a5b..a437134064 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -62,6 +62,35 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.01879123272408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6837088229 + - 0.1182848894 + - -0.0 + - - -0.8004109657 + - -0.0170472311 + - 0.0 + - - 0.9336171421 + - -0.8099012663 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index 79e54622cd..d0c3b23e51 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -63,6 +63,35 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.001695346750609 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5935271057 + - 0.1246549104 + - -0.0 + - - -0.7135491823 + - -0.0273071381 + - -0.0 + - - 0.9601766126 + - -0.7787821783 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 7ac40df48d..0d6c646609 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -84,6 +84,45 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.577029716386689 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7322483708 + - -3.77563e-05 + - 0.0 + - - -0.4370869929 + - 0.7383586533 + - 0.0 + - - -0.4371656089 + - -0.738315986 + - 0.0 + - - 1.3002652792 + - -5.74595e-05 + - -0.9273244625 + - - 1.3002652792 + - -5.74595e-05 + - 0.9273244625 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index 69e6b2083f..e6552cee3c 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.16748648724060775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5985634757 + - - 0.0 + - 0.0 + - -0.5985634757 + isotopes: + - 16 + - 16 + symbols: + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index 0785585d61..46b6ce0301 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -84,6 +84,45 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.930862904094088 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1689216208 + - -0.1948345624 + - 0.0 + - - -0.0081574712 + - 0.4649594805 + - -0.0 + - - -1.0548633896 + - -0.2059764792 + - 0.0 + - - -0.9822006131 + - -1.2878714868 + - 0.0 + - - -1.9747322464 + - 0.3627310179 + - -0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index ebe8a0eb7d..1453ad9575 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -62,6 +62,35 @@ calculated_data: - S - S - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.68058376705444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2713448285 + - -0.1650143531 + - 0.0 + - - -0.4965411868 + - 0.4420402379 + - -0.0 + - - -1.5496072832 + - -0.5540517697 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 530d62f2b2..85e25d8200 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - S - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.635302374368752 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9410184307 + - - 0.0 + - 0.0 + - -0.9410184307 + isotopes: + - 32 + - 32 + symbols: + - S + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index c2cf65a440..b3d1b47c6d 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.546247977931102 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7618184927 + - 5.4733e-06 + - 1.90321e-05 + - - 0.7618185082 + - -5.2972e-06 + - -1.90041e-05 + - - -1.1583083924 + - 0.0432126439 + - -1.0150849208 + - - -1.1584713443 + - -0.9008158131 + - 0.4700418466 + - - -1.1584091334 + - 0.857634319 + - 0.5448544668 + - - 1.1584723686 + - 0.9006915262 + - -0.4702794688 + - - 1.1584080295 + - -0.8577781862 + - -0.5446283722 + - - 1.158308379 + - -0.0429455461 + - 1.0150962805 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 4f80efead4..e09443bb05 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.709855166639105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.145153312 + - -0.2290607125 + - -2.56166e-05 + - - 0.6341363902 + - 0.4311915931 + - 9.7265e-06 + - - 0.385129012 + - 1.7306794387 + - 3.94539e-05 + - - -0.6341311441 + - -0.4311905956 + - 9.6912e-06 + - - -0.3851388744 + - -1.7306816053 + - 3.92463e-05 + - - -2.1451480173 + - 0.229062083 + - -2.55908e-05 + - - 1.1490449972 + - 2.3839709293 + - 3.27592e-05 + - - -0.581166034 + - 2.0369184588 + - 4.25606e-05 + - - 0.5811466041 + - -2.0369491468 + - 4.35202e-05 + - - -1.1490727226 + - -2.3839529879 + - 3.30716e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index e6a99c2022..104369bf67 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.937011358056425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6302330856 + - -0.349677839 + - -0.0531933421 + - - 0.4914288279 + - 0.6449842747 + - 0.0903788739 + - - -1.1569589469 + - -0.1000888523 + - -0.0791272631 + - - 1.5784981831 + - -0.862384625 + - -1.013250785 + - - 1.5883548003 + - -1.1047650145 + - 0.7329451839 + - - 2.5940295587 + - 0.1584442382 + - 0.0190470855 + - - 0.531515532 + - 1.395142678 + - -0.7000941256 + - - 0.545688384 + - 1.1771032919 + - 1.0390344533 + - - -1.0567147895 + - -0.9339575461 + - 0.9652412056 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 5ddd1c40ea..1b9d25330d 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.40109948274996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2179978232 + - -0.2226390037 + - -2.686e-06 + - - -0.0814557941 + - 0.5480229782 + - 5.8864e-06 + - - -1.1485922342 + - -0.3952140833 + - 7.7864e-06 + - - 1.2825518289 + - -0.8572387543 + - 0.8838356219 + - - 1.282295146 + - -0.8575751274 + - -0.8836180677 + - - 2.0670387049 + - 0.4617682755 + - -0.000256659 + - - -0.1394291808 + - 1.1909137817 + - 0.8852738017 + - - -0.1394322368 + - 1.1909209668 + - -0.8852564723 + - - -1.9835385636 + - 0.0806196767 + - -5.97185e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 824d7160b9..2c7c7e3790 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.775580870004127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1937524318 + - -0.2075912415 + - 0.0 + - - 0.0390200961 + - 0.4413335287 + - 0.0 + - - -1.2019676735 + - -0.1132319923 + - 0.0 + - - 1.2441806427 + - -1.2901860258 + - 0.0 + - - 2.1199429493 + - 0.345777628 + - 0.0 + - - -0.0242137354 + - 1.5218486678 + - 0.0 + - - -1.1208036352 + - -1.0740380554 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index ed8a722a93..8453fe40b5 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.47795817238352 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1752267163 + - -0.2059046348 + - -1.937e-07 + - - -0.2113003312 + - 0.4869782474 + - 1.1655e-06 + - - -1.2428279213 + - -0.3620233531 + - -1.0141e-06 + - - 1.2613756989 + - -0.8457398926 + - 0.8840535765 + - - 1.261224207 + - -0.8459676549 + - -0.8839027099 + - - 2.0033079765 + - 0.5193953552 + - -0.000162375 + - - -0.1834234588 + - 1.1910216712 + - 0.8854155279 + - - -0.1834193639 + - 1.1910356704 + - -0.8854017379 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index ae74cdf4d5..de070a64d4 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -118,6 +118,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.2368556310682197 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1826721286 + - -0.1954070024 + - 8.61e-08 + - - -0.1773440859 + - 0.4787754644 + - -9.833e-07 + - - -1.2499597668 + - -0.3639080302 + - -2.9131e-06 + - - 1.2943711427 + - -0.8234192322 + - 0.8835939676 + - - 1.2941666284 + - -0.8237941003 + - -0.8833530718 + - - 1.9817933632 + - 0.5476151756 + - -0.0002508531 + - - -0.3013022599 + - 1.1553521897 + - -0.864656667 + - - -0.3013189963 + - 1.1552994359 + - 0.8646953125 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index fd9eb7c2f2..5515ba7b7f 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.621921731554876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4883377593 + - -1.0286224261 + - -0.1157693236 + - - 1.7780429486 + - -0.1330499436 + - -0.0179458677 + - - 0.8484582479 + - 1.0105948616 + - 0.1157198881 + - - -0.4330895363 + - 0.7209052916 + - -0.3592885917 + - - -1.1113188117 + - -0.2615111839 + - 0.4196141823 + - - -2.4851653246 + - -0.4604608055 + - -0.1715574405 + - - 1.2376892514 + - 1.8406832886 + - -0.4717552291 + - - 0.8348142142 + - 1.310126464 + - 1.170730384 + - - -0.5405752548 + - -1.1965574503 + - 0.4089860283 + - - -1.174357186 + - 0.0845798383 + - 1.4592527126 + - - -3.0341902854 + - -1.2071269237 + - 0.4022257369 + - - -2.408664146 + - -0.8041868139 + - -1.2026501526 + - - -3.0484669789 + - 0.4721586745 + - -0.1570800547 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index 9b97c96992..ac67bbe3f7 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.130154385490094 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0307238593 + - -0.5874177918 + - -2.1791e-05 + - - 1.3513973947 + - 0.5547501743 + - -1.41857e-05 + - - 0.0111555635 + - 0.7238959884 + - 5.85589e-05 + - - -0.7775835792 + - -0.4592153952 + - 4.46706e-05 + - - -2.2304262467 + - -0.0491302778 + - -4.78799e-05 + - - 3.1094672022 + - -0.5446358978 + - -0.0001074678 + - - 1.5634001339 + - -1.5606589545 + - 6.04341e-05 + - - 1.8504976406 + - 1.5157596468 + - -8.48975e-05 + - - -0.5332129362 + - -1.0554936706 + - -0.8853318103 + - - -0.5333065028 + - -1.0554655904 + - 0.8854666894 + - - -2.4613129405 + - 0.5442630416 + - 0.8841930956 + - - -2.4611169066 + - 0.5444465165 + - -0.884217517 + - - -2.8683287673 + - -0.9333032564 + - -0.0002118818 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index f2a02ccc31..bf88d71c3f 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -104.21329460455144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1347231523 + - -0.8756549902 + - -8.1136e-06 + - - 1.0316661001 + - 0.1434792673 + - -0.0001828413 + - - -0.1761977158 + - -0.4469538643 + - 0.0002270548 + - - -1.3036665862 + - 0.4484792436 + - 0.0007872741 + - - -2.5530803819 + - -0.3972167884 + - -0.000536793 + - - 1.1830862021 + - 1.3371752545 + - -0.0004114014 + - - 2.0486313255 + - -1.5110387206 + - 0.8809402801 + - - 3.0941985581 + - -0.3684872053 + - -0.0033635696 + - - 2.0447992939 + - -1.5160782173 + - -0.8768699834 + - - -1.2421638885 + - 1.0904753287 + - -0.8784146355 + - - -1.2427541237 + - 1.0885200082 + - 0.8814657568 + - - -2.5914907863 + - -1.0340581758 + - 0.8829640204 + - - -3.4331633094 + - 0.2462400098 + - 2.3974e-05 + - - -2.5910186649 + - -1.0318645433 + - -0.8856282273 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index cb49269120..527c5ea4ed 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -121.01168243075045 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8154073481 + - -0.0294845556 + - -0.4741094458 + - - 1.5974497442 + - 0.8246756476 + - -0.217470522 + - - 0.8354233308 + - 0.2738179108 + - 0.8950735924 + - - -0.4992486754 + - -0.5292109409 + - 0.5746645551 + - - -0.2997433763 + - -1.3519017262 + - -0.6027160253 + - - -1.3280937782 + - 0.7865016604 + - 0.0568496127 + - - -2.5961673027 + - 0.4679763817 + - -0.5303688204 + - - 3.4242422536 + - -0.1130251009 + - 0.425863023 + - - 2.518077141 + - -1.0267845713 + - -0.7944499882 + - - 3.42210813 + - 0.4234682278 + - -1.2598315534 + - - 0.9562276551 + - 0.8859115596 + - -1.0950154836 + - - 1.8599872884 + - 1.8335836149 + - 0.0949781388 + - - -2.460731739 + - -0.1043289606 + - -1.4469690224 + - - -3.0738042585 + - 1.4186001387 + - -0.7490179476 + - - -3.2189558131 + - -0.096397456 + - 0.1678452422 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index 457676f91a..eaacbe1098 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.389199045141428 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4490329835 + - -0.2120902314 + - 0.7039671881 + - - -1.5019571883 + - -0.8455722249 + - -0.305553331 + - - -0.6354689954 + - 0.1629401388 + - -1.0519500906 + - - 0.4653074255 + - 1.1647134538 + - -0.0178049184 + - - 1.4539759313 + - -0.1149627291 + - 0.7958368401 + - - 2.2370828641 + - -1.0074486356 + - -0.1534556568 + - - -1.8984974371 + - 0.3339079988 + - 1.4700455595 + - - -3.0614079893 + - -0.9686560194 + - 1.1953665211 + - - -3.120090093 + - 0.4964315879 + - 0.213584036 + - - -2.0756979982 + - -1.4046761788 + - -1.0505631802 + - - -0.8633496578 + - -1.5807135001 + - 0.1919151132 + - - -0.0478846417 + - -0.3330906707 + - -1.8250942563 + - - -1.2657319044 + - 0.8990277172 + - -1.5560720404 + - - 2.1316194289 + - 0.4466806943 + - 1.4400871417 + - - 0.8147677522 + - -0.706852885 + - 1.4529850514 + - - 2.8678173479 + - -1.699753771 + - 0.4074131836 + - - 1.5725132612 + - -1.6034289308 + - -0.7800861692 + - - 2.8734253543 + - -0.4114892115 + - -0.807771966 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index 55e3d37516..ceecdacddb 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -107,6 +107,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.11548229979323 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.69136801 + - 0.0002671358 + - -0.0021344628 + - - 0.7909627042 + - 4.424e-06 + - -0.0162429431 + - - -1.1018398216 + - -0.8759110152 + - -0.5069422397 + - - -1.1014254411 + - 0.8927532757 + - -0.477301776 + - - -1.0878929565 + - -0.0176806527 + - 1.0227712829 + - - 1.3461972151 + - -0.9248376857 + - 0.0357647816 + - - 1.3473928389 + - 0.9240467193 + - 0.0359723869 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index 7d7af88f9d..f720c23b31 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.250571723629935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3055194275 + - 0.0075333942 + - -0.2385289215 + - - 1.6164615977 + - 1.2027256107 + - -0.0903539751 + - - 0.2584182224 + - 1.1921938767 + - 0.1925436007 + - - -0.4333398108 + - -0.0071463837 + - 0.3336670584 + - - 0.2690998692 + - -1.1988871502 + - 0.183475421 + - - 1.6272945034 + - -1.1948161358 + - -0.0997970291 + - - -1.9176632106 + - -0.0138135439 + - 0.5921749765 + - - -2.7243341699 + - 0.0101429276 + - -0.7069061589 + - - 3.3656691518 + - 0.0131346924 + - -0.4571066727 + - - 2.1387473963 + - 2.1456289706 + - -0.19237171 + - - -0.2748941507 + - 2.1291342867 + - 0.3108544497 + - - -0.255392696 + - -2.1415307863 + - 0.2950577381 + - - 2.1581045652 + - -2.1321595154 + - -0.2091100226 + - - -2.1818664462 + - -0.9019743692 + - 1.1703702581 + - - -2.1837367399 + - 0.8512357901 + - 1.2038742238 + - - -2.4891341976 + - -0.8589866299 + - -1.3232872576 + - - -2.4896805855 + - 0.9018251146 + - -1.2901897555 + - - -3.7965548708 + - 0.0060968727 + - -0.5057410833 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index db485dcfac..385f3979c2 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.489568266150814 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4332704117 + - -0.3491516832 + - 0.0781432452 + - - 1.3109193532 + - 0.6296839501 + - -0.2455415293 + - - -0.0096642472 + - 0.2164950613 + - 0.3695425233 + - - -0.6976536387 + - -1.0703613404 + - -0.1460365819 + - - -2.055972543 + - -0.3484069175 + - -0.008649641 + - - -1.2910171739 + - 0.9930545135 + - -0.0074002819 + - - 3.3740193264 + - -0.0512048879 + - -0.385998067 + - - 2.1886559386 + - -1.3520900432 + - -0.2782840408 + - - 2.5971920237 + - -0.4126779127 + - 1.1561660528 + - - 1.5781636886 + - 1.632728492 + - 0.1019294799 + - - 1.1843224997 + - 0.7016295612 + - -1.3313193093 + - - 0.0861729886 + - 0.1676691622 + - 1.4593325812 + - - -0.5495193504 + - -1.9951311582 + - 0.4104881098 + - - -0.4442696087 + - -1.2453186886 + - -1.1948999211 + - - -2.5145894 + - -0.5457924143 + - 0.9607851677 + - - -2.7998909895 + - -0.5106624285 + - -0.7870567009 + - - -1.207621267 + - 1.4033181963 + - -1.0164501075 + - - -1.6319288229 + - 1.7796506184 + - 0.664960349 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index 10d17486f1..d60e5f99b5 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -92.25598241219627 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4337748675 + - -0.5689463503 + - -0.189386208 + - - 0.7296855011 + - 0.5682505199 + - 0.2714698389 + - - -0.6794731348 + - 0.6012837846 + - -0.2693410165 + - - -1.3286679701 + - -0.5707638916 + - 0.2197334596 + - - 0.8760835145 + - -1.3328830074 + - -0.0014709845 + - - 1.2784728967 + - 1.4462452463 + - -0.0696626777 + - - 0.6939521263 + - 0.5886893383 + - 1.367115167 + - - -0.6508962093 + - 0.5991278357 + - -1.3633360028 + - - -1.1919687493 + - 1.5060002939 + - 0.074679535 + - - -2.1477729558 + - -0.7067035984 + - -0.2628759837 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 37282607a6..3b42c497bf 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.301453121212013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6611885672 + - -3.70562e-05 + - -2.942e-07 + - - -0.6612091649 + - 6.9685e-06 + - -1.558e-06 + - - 1.2285691771 + - 0.9222315681 + - 2.696e-07 + - - 1.2285074693 + - -0.9223436794 + - 3.15e-07 + - - -1.2285284462 + - 0.9223133792 + - -2.1144e-06 + - - -1.2285894549 + - -0.9222618795 + - -2.1597e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index e7baacccc0..ae85a83883 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.8451327506569957 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4566816205 + - -0.55721054 + - -0.2378641541 + - - 0.7220187695 + - 0.5878878419 + - 0.2856307093 + - - -0.6787614009 + - 0.6016838034 + - -0.2988580451 + - - -1.4086680564 + - -0.5922430049 + - 0.1344081004 + - - 2.3416550197 + - -0.6749474385 + - 0.2375676106 + - - 0.9055134845 + - -1.3936738663 + - -0.0811777742 + - - 1.237817083 + - 1.506875187 + - -0.0019009384 + - - 0.6404762575 + - 0.5939765515 + - 1.384075191 + - - -0.5971844656 + - 0.5698676515 + - -1.3868249282 + - - -1.1777565366 + - 1.5397044132 + - -0.02656238 + - - -1.7043215675 + - -0.4992364357 + - 1.0990017897 + - - -2.2418384353 + - -0.7338211192 + - -0.4206221802 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index 4a7e75e502..473b4feebc 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.20332064905857 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8385305108 + - 0.1462125936 + - -1.4848e-06 + - - -0.6128109178 + - -0.0253179394 + - 5.3562e-06 + - - 1.6891031 + - -0.5176296134 + - 5.50131e-05 + - - -0.9596936486 + - -0.5757807033 + - -0.8835642333 + - - -1.123504696 + - 0.9404184531 + - -0.001997899 + - - -0.9602223135 + - -0.5723760615 + - 0.885483891 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index 4b88d36f8f..30fa3e0c1d 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -85,6 +85,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.5059538343408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.929652233 + - 5.357e-07 + - -0.0362123409 + - - 0.5008331565 + - 4.195e-07 + - -0.0235073132 + - - 0.5568567009 + - -1.24597e-05 + - 1.091699997 + - - 1.0080278444 + - -0.9101051383 + - -0.3666999612 + - - 1.0080299139 + - 0.9101118668 + - -0.3666821116 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 6f02280372..d870974c6c 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -73,6 +73,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.704804046644254 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2527743045 + - -0.118555733 + - -0.0 + - - 0.0071312074 + - 0.0194558112 + - 0.0 + - - -1.2121321701 + - 0.0142070554 + - 0.0 + - - 2.1376242891 + - 0.4809430877 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index 50a52651c8..fb9a3072a8 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -73,6 +73,40 @@ calculated_data: - C - F - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.964098853197708 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.341e-07 + - 1.0176e-05 + - 1.2865480939 + - - 4.52e-08 + - -2.99339e-05 + - 0.0958185941 + - - 2.77e-08 + - 1.06908e-05 + - -1.1824789093 + - - 8.839e-07 + - 2.23298e-05 + - 2.348110056 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index 2705869c23..4b5c6787a1 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.780091333138433 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8239588795 + - 2.786e-06 + - 0.0 + - - 1.1285148646 + - 1.2012836915 + - 0.0 + - - -0.2589880512 + - 1.2109129864 + - 0.0 + - - -0.9216314357 + - -2.1989e-06 + - 0.0 + - - -0.2589854051 + - -1.2109154257 + - 0.0 + - - 1.128517746 + - -1.2012817308 + - 0.0 + - - -2.270677204 + - -3.55e-08 + - 0.0 + - - 2.9057635912 + - 3.6366e-06 + - 0.0 + - - 1.6674434771 + - 2.1396541668 + - 0.0 + - - -0.8264484929 + - 2.1313698765 + - 0.0 + - - -0.8264360389 + - -2.1313786607 + - 0.0 + - - 1.6674527115 + - -2.1396493507 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index a11aa949c2..4c657ce8f7 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -63,6 +63,35 @@ calculated_data: - F - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.974545930622439 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1686754738 + - -0.1720594637 + - 0.0 + - - -0.2293151158 + - 0.5096459993 + - -0.0 + - - -1.0854447922 + - -0.3160791027 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index 63dab9c8b6..71ced9665a 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.22834167270813 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1893143134 + - -0.2231781463 + - 1.073e-07 + - - -0.1054203043 + - 0.5477485097 + - 1.387e-07 + - - -1.1829119402 + - -0.3397906554 + - -3.56e-08 + - - 2.0319664702 + - 0.4700412254 + - -1.1298e-05 + - - 1.2603724298 + - -0.8538353248 + - -0.8856706385 + - - 1.2603836867 + - -0.8538204139 + - 0.8856805572 + - - -0.2049398856 + - 1.1741540538 + - 0.8880790846 + - - -0.2049392941 + - 1.174154178 + - -0.8880788611 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 7d97e80d70..d77f735291 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -84,6 +84,45 @@ calculated_data: - F - F - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -168.10863670335937 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.96197e-05 + - 6.0686e-06 + - -0.3404162589 + - - 0.5922936992 + - -1.1030419345 + - 0.1285860954 + - - -1.2514445101 + - 0.0386180764 + - 0.1286255866 + - - 0.6591969384 + - 1.0644059891 + - 0.1286066845 + - - -0.0001174294 + - 0.000124409 + - -1.4298677447 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index 97f87524cc..cd7e286631 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -63,6 +63,35 @@ calculated_data: - F - C - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.55864275473954 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0961001352 + - -0.1219899955 + - -0.0 + - - -0.1243830418 + - 0.402918809 + - 0.0 + - - -1.1398253707 + - -0.1649503617 + - -0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index 8089dc17a4..ae1b757c31 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -63,6 +63,35 @@ calculated_data: - C - F - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.57329203163354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.698924052 + - 0.1880695004 + - -0.0 + - - -0.589667521 + - -0.0305172095 + - -0.0 + - - 1.1134633771 + - -0.8537621163 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index dd9f054633..f80976134a 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - C - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.400974234181355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7628949559 + - - 0.0 + - 0.0 + - -0.5085966373 + isotopes: + - 12 + - 19 + symbols: + - C + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 64f3446b1b..75f262b7ed 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - O - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.86335668208055 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7075799232 + - - 0.0 + - 0.0 + - -0.6289599317 + isotopes: + - 16 + - 19 + symbols: + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index 8b8a044413..9ede443b3f 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -74,6 +74,40 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 224.96234199269188 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5240511022 + - - -2.6e-09 + - 0.0 + - -0.6625191154 + - - 0.9703917662 + - -0.0 + - 1.0779231785 + - - -0.9703917662 + - 0.0 + - 1.0779231785 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 17b1c31318..633a510471 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -73,6 +73,40 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.779746513536818 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5262594264 + - - 0.0 + - 0.0 + - -0.671853413 + - - 0.9388572259 + - -0.0 + - 1.1086353452 + - - -0.9388572259 + - 0.0 + - 1.1086353452 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 161fc42b1d..c3207c0ebe 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -73,6 +73,40 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.73349788004751 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6e-09 + - -0.0 + - 0.315739131 + - - -1.1325245047 + - 0.0 + - -0.208989239 + - - 1.1325245044 + - -0.0 + - -0.2089892383 + - - 0.0 + - 0.0 + - 1.4493930322 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index 7028282866..e9bac3a0df 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -84,6 +84,45 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.67777853167632 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1303557232 + - -0.4013866813 + - 0.0001811821 + - - -1.1248375088 + - 0.2619470115 + - 6.07376e-05 + - - 1.1177135296 + - 0.0891442936 + - 0.0003975452 + - - -0.1024355212 + - -1.4971780893 + - 0.0001313048 + - - 1.0470069674 + - 1.0569030528 + - 0.000434294 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index 0bbdcb2e79..f8b51a1682 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -62,6 +62,35 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.7610480497264183 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6011486806 + - 0.2101636463 + - -0.0 + - - -0.6052985755 + - -0.0543176378 + - -0.0 + - - 1.2354965208 + - -0.8264407754 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 14a3ca4b5a..c9e488e896 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -73,6 +73,40 @@ calculated_data: - O - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.69404781890682 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6805316082 + - -0.4275306649 + - 0.0 + - - 1.5811003189 + - 0.3312352719 + - 0.0 + - - -1.0121464424 + - 0.0784560053 + - 0.0 + - - 0.7502095549 + - -1.5209162855 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 7d43d67fab..811634231e 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -73,6 +73,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.53961588249265 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0864164063 + - -0.1950138182 + - -0.0 + - - -0.1288936087 + - 0.3778991738 + - 0.0 + - - -1.1235163202 + - -0.2473131548 + - 0.0 + - - -0.0162554426 + - 1.4662345598 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index 9c35a77d72..f9e4f976a3 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -63,6 +63,35 @@ calculated_data: - C - H - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.05197535589341 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5585069035 + - -0.1738753065 + - -0.0 + - - 1.3594785412 + - 0.6143559264 + - -0.0 + - - -0.5888149952 + - 0.053611989 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index 942911abc3..de56bb2b75 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -74,6 +74,40 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.63491335478898 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.072280608 + - -0.2401843842 + - -6.1972e-06 + - - -1.1662906994 + - 0.2323796667 + - 6.9326e-06 + - - 1.1413879928 + - 0.1247480449 + - 3.814e-06 + - - 0.0971851128 + - -1.3790409216 + - -3.77492e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index d37df867e8..74cedea8a4 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -73,6 +73,40 @@ calculated_data: - N - C - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.55427568306247 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0807498924 + - -0.1226126087 + - 0.0 + - - -0.2380625103 + - 0.0277708666 + - 0.0 + - - -1.4036097197 + - 0.001629888 + - 0.0 + - - 1.4420967515 + - 0.7767254756 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 4f5f322092..f78a1682b8 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.757665207934345 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0908622992 + - -9.6799e-06 + - 0.0 + - - 0.7594960912 + - -2.05273e-05 + - 0.0 + - - -0.1270305245 + - 1.1758489247 + - -1.7e-09 + - - -1.3956219311 + - 0.7369808092 + - 0.0 + - - -1.3956553435 + - -0.7369441613 + - 0.0 + - - -0.1270746735 + - -1.1758625031 + - 0.0 + - - 2.6530768115 + - 0.9253173605 + - 0.0 + - - 2.6531304582 + - -0.9253046864 + - 0.0 + - - 0.2169195871 + - 2.1989245974 + - 0.0 + - - -2.2848999144 + - 1.3499289009 + - 0.0 + - - -2.2849434963 + - -1.3498786214 + - 0.0 + - - 0.2168610475 + - -2.1989447248 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index fc2f6a0af8..9293148a1f 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.719200492859653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0002689359 + - -1.154637392 + - -2.5e-09 + - - -1.0888252423 + - -0.3448967134 + - 0.0 + - - -0.7169224507 + - 0.9532303875 + - 0.0 + - - 0.7164210419 + - 0.9536294429 + - 0.0 + - - 1.0890230185 + - -0.344403055 + - 0.0 + - - -2.0433100034 + - -0.8404612695 + - 0.0 + - - -1.3742862615 + - 1.8056247681 + - 0.0 + - - 1.3735602203 + - 1.8062528917 + - 0.0 + - - 2.0437063521 + - -0.8396776267 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index 038e57a259..510bf9185e 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -95,6 +95,50 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.00168813731912 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7134656017 + - -0.1710442007 + - 0.0 + - - 0.6547465874 + - 0.3904911309 + - -0.0 + - - -0.6547484879 + - -0.3904964098 + - 0.0 + - - -1.7134625261 + - 0.1710489365 + - -0.0 + - - 0.5441106155 + - 1.4897644594 + - -0.0 + - - -0.5441238176 + - -1.4897706727 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index 9f2adc7299..c8477bc02c 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.840858117115655 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7067970477 + - 0.0733862933 + - 0.098963282 + - - -0.7067999582 + - 0.0734996458 + - -0.0988938241 + - - 1.1435156687 + - 0.3227092799 + - -0.7775707808 + - - 1.0545635656 + - -0.8366054923 + - 0.3787645264 + - - -1.0546094308 + - -0.836214572 + - -0.3796016385 + - - -1.1434494302 + - 0.3219092106 + - 0.7779216875 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index c505b39411..9c1df9a340 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.05552585205876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1863163269 + - 0.2657922298 + - 0.0006742138 + - - 0.8585163558 + - 0.6944452672 + - -0.0014049962 + - - -0.1733046361 + - -0.1851669176 + - -0.0003628965 + - - 0.1695777586 + - -1.480636089 + - -0.0001403866 + - - -1.74875481 + - 0.3619944035 + - 0.000292062 + - - 2.6643784139 + - 0.5986272464 + - 0.8287961766 + - - 2.6669983125 + - 0.5994053221 + - -0.8255822899 + - - 0.6138798698 + - 1.6717261975 + - 0.0004531278 + - - -0.5663780322 + - -2.1613070886 + - 0.0003037572 + - - 1.1401531239 + - -1.7465704828 + - -0.0003682026 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index 15d520fed5..db2c9295e9 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -85,6 +85,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.45215980269318 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5923984926 + - -0.024380524 + - 0.0688270747 + - - -0.735124387 + - 0.1512798258 + - -0.0221232974 + - - 1.0153268165 + - -0.9035355915 + - -0.194845481 + - - 1.1324290387 + - 0.7954297054 + - -0.1548115621 + - - -1.1486745946 + - -0.7801892265 + - 0.0227306018 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index dd41b1d50d..3bafbd630d 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -73,6 +73,40 @@ calculated_data: - N - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.40571681631828 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117101151 + - -0.1397533404 + - 0.0 + - - -0.1113990397 + - 0.0172400302 + - -0.0 + - - -1.2298787004 + - 0.012222854 + - -0.0 + - - 1.5692361236 + - 0.7720331939 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index dc572cb397..751eee0e77 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.17067596826322 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0710595236 + - - 0.0 + - 0.0 + - -1.2080119006 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index b035486e9b..8de256f0c8 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -62,6 +62,35 @@ calculated_data: - C - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.50141250818372 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 2.4769e-06 + - -0.4959063589 + - - -0.0 + - -1.0244e-06 + - 0.6483122641 + - - -0.0 + - -7.6906e-06 + - -1.5627476955 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 5a04dbd1cb..5a953aefbc 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - F - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.69188535504162 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0923622076 + - - 0.0 + - 0.0 + - -0.8312598688 + isotopes: + - 19 + - 1 + symbols: + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index e53c43becc..75534470c7 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -62,6 +62,35 @@ calculated_data: - C - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.384094713619504 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -8.41134e-05 + - 0.7357997181 + - - 0.0 + - 0.0001561952 + - -0.4272179527 + - - -0.0 + - -0.0005886861 + - -1.4242726397 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index 0061674a4c..b26cf09ca4 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -73,6 +73,40 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.218241959166146 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7075051338 + - -0.1127480467 + - -0.0597311666 + - - 0.7075051338 + - 0.1127480467 + - -0.0597311666 + - - -1.0147027503 + - 0.6289117891 + - 0.477849273 + - - 1.0147027503 + - -0.6289117891 + - 0.477849273 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index d5455c234b..efb841fa24 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -62,6 +62,35 @@ calculated_data: - S - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.837592830693228 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1030486621 + - - -0.9654222015 + - -0.0 + - -0.8243890478 + - - 0.9654222015 + - 0.0 + - -0.8243890478 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 954113187b..61d1ca5e3b 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.974547894102106 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1072197758 + - - 0.0 + - 0.0 + - -0.8577582061 + isotopes: + - 16 + - 1 + symbols: + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index a69ad469b9..87495cb60f 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -74,6 +74,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.884791874066906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1149895385 + - -0.0179666658 + - -0.0 + - - -0.1348758805 + - 0.4214282757 + - 0.0 + - - -1.1522067905 + - -0.1738060997 + - 0.0 + - - 1.1069932986 + - -0.9943875306 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 1fdf79cb06..80a734404a 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.139577001279726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1082169676 + - - 0.0 + - 0.0 + - -0.8657357406 + isotopes: + - 16 + - 1 + symbols: + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 0bda63eb58..7a5f4351f2 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.683606118373316 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6829283215 + - -1.50732e-05 + - -0.1524625073 + - - 0.7182161335 + - 1.71124e-05 + - 0.1399041009 + - - -1.042798201 + - -0.8113202521 + - 0.3408828255 + - - -1.0428018053 + - 0.8113814084 + - 0.340730028 + - - 1.1203691891 + - -9.25432e-05 + - -0.7336081096 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index 171f24e83f..e84a057167 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -85,6 +85,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.9199750218163563 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6818983997 + - -0.0270917972 + - 0.0510188203 + - - -0.6684498835 + - 0.1261120608 + - -0.0173938942 + - - 1.2381600256 + - 0.8852314293 + - -0.0815782817 + - - 1.1149271297 + - -0.9992505665 + - -0.1331047464 + - - -1.0968784858 + - -0.7323265657 + - 0.04772126 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index c4c5990af6..d3172255a2 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -74,6 +74,40 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.143222144872457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7040430081 + - 0.2255010502 + - 0.0 + - - -0.5454750739 + - -0.1551391827 + - -0.0 + - - 1.2483106628 + - -0.7439862888 + - -0.0 + - - -1.1087681207 + - 0.6320934495 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index 4d94cc182c..24ab82b29f 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 169.788559642202 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6230339425 + - -0.0337649067 + - -0.0 + - - -0.6094021341 + - 0.1306457625 + - -0.0 + - - 1.0676936318 + - -1.029567246 + - 0.0 + - - 1.2227694436 + - 0.8745376926 + - -0.0 + - - -1.1534496578 + - -0.6875471058 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index 124f4cc299..c28c2e3692 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -73,6 +73,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.36157233025867 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1043463203 + - 0.111810805 + - 0.0 + - - -0.1109514145 + - -0.01009522 + - -0.0 + - - -1.2303854134 + - -0.0172775537 + - -0.0 + - - 1.6740212322 + - -0.6956946902 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index 3b33b5426d..cee0dfeb74 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -62,6 +62,35 @@ calculated_data: - O - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.289348703786654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0843886344 + - 0.1180619174 + - -0.0 + - - -0.5918457557 + - -0.0084787924 + - -0.0 + - - 1.3862687711 + - -0.800355868 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 7e84a53020..3363e7b005 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -62,6 +62,35 @@ calculated_data: - O - F - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.270341697358017 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6900668133 + - 0.1201402477 + - -0.0 + - - -0.7171047545 + - -0.0157446558 + - 0.0 + - - 0.933408284 + - -0.8194200796 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index dacf985660..9a55bbd123 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - O - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.85968752958231 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7917354693 + - - 0.0 + - 0.0 + - -0.7037648616 + isotopes: + - 16 + - 19 + symbols: + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index d67c0815b7..a15b65acc2 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.44070462472122 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1296151357 + - - 0.0 + - 0.0 + - -0.90730595 + isotopes: + - 14 + - 1 + symbols: + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index 2a79dd1c94..da9d0f247a 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -74,6 +74,40 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.70949770466571 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6317504157 + - 0.1228336563 + - -0.0 + - - -0.5845546646 + - 0.1000737871 + - -0.0 + - - 1.4059020891 + - -0.6548223429 + - 0.0 + - - -1.104521931 + - -0.7826961045 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index d32a80b043..d4cf47cf79 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.6860835516406154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2695768858 + - -0.6763774882 + - -1.8336e-06 + - - 6.12e-08 + - 0.1251782042 + - -9.3484e-06 + - - -6.8987e-06 + - 1.4523625993 + - -1.517e-07 + - - -1.2695703268 + - -0.6763881262 + - 1.9974e-06 + - - 1.3128250555 + - -1.3286692718 + - -0.876086718 + - - 1.314506396 + - -1.3257331295 + - 0.8781902795 + - - 2.1505532613 + - -0.0362567623 + - -0.0018831419 + - - -0.9246552818 + - 2.0163467271 + - 0.0001800235 + - - 0.9246340063 + - 2.0163589891 + - -0.0001620549 + - - -2.150551245 + - -0.0362731163 + - 0.0015586903 + - - -1.3143518578 + - -1.3259962469 + - -0.8780096912 + - - -1.3129586631 + - -1.3284283242 + - 0.8762686304 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index b45cebb224..6489d31725 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -73,6 +73,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.520762402612256 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1577693359 + - -0.1238307159 + - 0.0 + - - -0.044812105 + - 0.0175475058 + - -0.0 + - - -1.2061907506 + - 0.0154433113 + - 0.0 + - - 1.8140132832 + - 0.6379834857 + - -0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index 03e3ca6f91..af75d5ff3f 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -73,6 +73,40 @@ calculated_data: - N - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.20830076104824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -8.37013e-05 + - 1.1723919822 + - - 0.0 + - 8.50498e-05 + - 0.0219533991 + - - -0.0 + - -2.87182e-05 + - -1.1777193566 + - - 0.0 + - 0.0001366049 + - 2.2337291662 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 371b03e37f..8bf3cf4b9c 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.12535270992921 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.646302204 + - -1.3956354157 + - 4.93628e-05 + - - -0.5175141763 + - 0.099892497 + - 2.36944e-05 + - - -1.5830743665 + - 0.899417151 + - -7.91872e-05 + - - 0.8312778125 + - 0.684411271 + - 0.0001097763 + - - 1.9670214037 + - -0.0055668525 + - -8.80857e-05 + - - -1.6930575423 + - -1.6946214471 + - -0.000173875 + - - -0.1636643346 + - -1.8286231476 + - -0.8786732674 + - - -0.1640599076 + - -1.8285259995 + - 0.8790396278 + - - -2.589760542 + - 0.5013709482 + - -0.0001754992 + - - -1.4740115877 + - 1.9771740295 + - -8.01944e-05 + - - 0.870493071 + - 1.7696591372 + - 0.0003259513 + - - 1.9807544944 + - -1.0883042076 + - -0.0003212893 + - - 2.9248555325 + - 0.4967587825 + - -3.48183e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index b0673cf6ce..b626cdbc47 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -84,6 +84,45 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.451499359634985 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.2058575763 + - - 0.0 + - 0.0 + - -0.1030918521 + - - 0.0 + - 0.0 + - -1.2599815853 + - - 0.9409077998 + - 0.0 + - 1.7316312006 + - - -0.9409077998 + - 1.805e-07 + - 1.7316312006 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index 1da748f374..a8a88cdfa4 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -106,6 +106,55 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.44506185614996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1872042064 + - -0.5892222772 + - 0.0 + - - 1.2187839119 + - 0.0225855867 + - 0.0 + - - 5.331e-07 + - 0.8363610345 + - 0.0 + - - -1.2188047289 + - 0.0226210074 + - 0.0 + - - -2.1871918639 + - -0.5892391174 + - 0.0 + - - 1.68374e-05 + - 1.4799133529 + - -0.8807529167 + - - 1.68374e-05 + - 1.4799133529 + - 0.8807529167 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index f1a33c53ea..8f9e97a66e 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -72.34373337315608 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3388410666 + - 0.0 + - 0.9799468426 + - - 1.1765606731 + - 0.0 + - 0.302415749 + - - 1.2082537354 + - 0.0 + - -1.0780435511 + - - 0.0 + - 0.0 + - -1.7601344244 + - - -1.2082537354 + - -1.72e-08 + - -1.0780435511 + - - -1.1765606731 + - -6.45e-08 + - 0.302415749 + - - -2.3388410666 + - 3.75e-08 + - 0.9799468426 + - - 0.0 + - 0.0 + - 1.0254841168 + - - 2.1577895972 + - 0.0 + - -1.5936852714 + - - 0.0 + - 0.0 + - -2.8419816317 + - - -2.1577895972 + - 7.85e-08 + - -1.5936852714 + - - 0.0 + - 0.0 + - 2.105738663 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index 3b31c7c2b5..f11b3b13eb 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.237218211782285 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.5777e-05 + - 2.2429e-06 + - 1.25003e-05 + - - -0.2144461387 + - -0.8913654053 + - -0.5856307938 + - - -0.5317227304 + - -0.0523123193 + - 0.9476202669 + - - 1.070011562 + - 0.0622894796 + - 0.1871896801 + - - -0.324057355 + - 0.8813747877 + - -0.5492541546 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 8c98002e96..533fb46d4f 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.216626395723565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1495351868 + - -0.0198500478 + - 3.9787e-06 + - - -0.6592572478 + - 0.0866795386 + - 1.0498e-06 + - - 1.5171529942 + - -0.5205443126 + - 0.8917568973 + - - 1.5170887799 + - -0.5212561638 + - -0.891374127 + - - 1.5172108505 + - 1.0043411913 + - -0.0004283536 + - - -0.9005477806 + - -1.2303130457 + - 4.914e-06 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 7b039f3ce2..3e362872a3 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -73,6 +73,40 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.68351983318974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.61274e-05 + - 1.82073e-05 + - -0.1484052646 + - - 0.344760323 + - -0.9545212294 + - 0.2967708666 + - - -0.9991067171 + - 0.1787229703 + - 0.2968440109 + - - 0.6544431582 + - 0.7756890156 + - 0.2968167098 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index 481f283fff..85855e094f 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.623985003490176 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5841160363 + - -0.0289243928 + - 0.0 + - - -0.6643464052 + - 0.1546970861 + - -1.5e-09 + - - 1.2439644037 + - 0.8372937182 + - 0.0 + - - 1.0640097685 + - -1.0110226802 + - 0.0 + - - -1.1622455536 + - -0.7356042841 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index fedc43ec4b..88e7215479 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.56910049246423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6645920876 + - -0.0203784853 + - 8.151e-07 + - - -0.7468365293 + - 0.1223609799 + - 1.2417e-06 + - - 1.0241890919 + - -0.5439739355 + - 0.8902419114 + - - 1.0839109172 + - 0.9834889437 + - -0.0002060557 + - - 1.0241493608 + - -0.5443176426 + - -0.8900523883 + - - -1.1451096614 + - -0.7518142932 + - 1.7079e-06 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index f5ac29c414..8eeef39dd8 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.583341136508423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5455214909 + - -2.676e-06 + - 1.9934e-06 + - - 0.7952412615 + - 1.7818e-05 + - -1.35605e-05 + - - -1.0295882052 + - -0.6658617435 + - -0.7748761538 + - - -1.0297854046 + - 1.0040287138 + - -0.1890695115 + - - -1.0294275369 + - -0.3382934586 + - 0.9640421892 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index 983e1f36ec..95d0f7bde3 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -85,6 +85,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.3401679173213665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5739933176 + - -1.14398e-05 + - -0.0133677092 + - - 0.7894550931 + - -5.3756e-06 + - -0.0072625702 + - - -1.0010866888 + - -0.9074666013 + - -0.4563258459 + - - -0.8695627643 + - 0.0004269137 + - 1.0516133539 + - - -1.0010313862 + - 0.9071513312 + - -0.4569806914 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index d0bb807bc2..b600227539 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.5144531191039095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1413370088 + - -0.6400672172 + - 0.0960228834 + - - 1.2380748635 + - 0.055083936 + - -0.033961046 + - - 0.0602528856 + - 0.9333095461 + - -0.2072852861 + - - -1.0790580166 + - 0.4369205845 + - 0.4324915834 + - - -1.5475586055 + - -0.775530866 + - -0.1353451042 + - - -0.103088903 + - 1.0677524197 + - -1.2834884811 + - - 0.2855879996 + - 1.9041570529 + - 0.2311440801 + - - -1.7913165425 + - -0.6409077683 + - -1.1946662047 + - - -2.4464086661 + - -1.0496069554 + - 0.4095966877 + - - -0.8062836787 + - -1.5734646015 + - -0.0351303157 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 9ac582d3c4..59a635edf7 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.669720575749025 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6349415293 + - -1.8e-08 + - -2.7967e-05 + - - -0.7519099532 + - 2.68e-08 + - -2.6113e-06 + - - 0.9858792446 + - 0.8932867424 + - -0.5153967786 + - - 0.9857823266 + - -0.0001216023 + - 1.0311953487 + - - 0.9858788317 + - -0.8931652728 + - -0.5156072669 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index 6ad5f76ad2..63c908a602 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.75960788086591 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3547645253 + - -0.4009203287 + - 6.524e-07 + - - 0.4736214814 + - 0.732551372 + - -1.34076e-05 + - - -0.8267921295 + - 0.4324993797 + - 1.91618e-05 + - - -1.2841556715 + - -0.6744123649 + - -1.17146e-05 + - - 1.1859780554 + - -1.0105552233 + - -0.8855957171 + - - 2.3596371086 + - 0.0083987989 + - -0.0014519134 + - - 1.187938398 + - -1.0089458236 + - 0.8870866614 + - - -1.417114416 + - 1.3565158858 + - 4.30619e-05 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index 9edada8331..a90bf015fb 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.079209686594748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1205607674 + - -0.2235110839 + - -0.0217779293 + - - -0.0232868127 + - 0.6058374045 + - 0.0196519981 + - - -1.1528679801 + - -0.2709957902 + - 0.1015696084 + - - 1.9653913881 + - 0.4643050459 + - -0.0251862182 + - - 1.135238238 + - -0.8357771916 + - -0.9265516916 + - - 1.1680016381 + - -0.8640358105 + - 0.8603009227 + - - -1.5827575261 + - -0.1021584549 + - -0.7476682889 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index c4d4b56833..e859b2791b 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.350716987823585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4466473529 + - -1.2377706363 + - -1.39574e-05 + - - -0.6097063702 + - -0.0466539593 + - -5.2292e-06 + - - -1.6257953575 + - 0.5789865278 + - 2.81526e-05 + - - 0.5246649707 + - 0.7534088251 + - -4.50397e-05 + - - 1.7479816107 + - 0.0038467002 + - 2.68093e-05 + - - 1.8245118474 + - -0.6135248515 + - 0.8919082928 + - - 1.8243230876 + - -0.6140388883 + - -0.8915100734 + - - 2.5134419091 + - 0.7740635207 + - -0.0002757142 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index b4f896b2e9..1c921834bc 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.645832720325151 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6293830052 + - -0.1346781787 + - -2.41209e-05 + - - 0.3531812208 + - 0.5101402571 + - 2.57007e-05 + - - -0.6715390557 + - -0.434849917 + - 4.09795e-05 + - - -1.7177774441 + - 0.0801356292 + - -3.6362e-05 + - - 2.1723924159 + - 0.172073947 + - -0.8916942377 + - - 1.4957708752 + - -1.2158351894 + - 0.0009376955 + - - 2.1730818543 + - 0.1735726436 + - 0.890699702 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index b52b320c87..129831be7c 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.000215225489434 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9770280044 + - -0.7223124014 + - -0.135842628 + - - 1.3221841472 + - 0.6026636666 + - 0.2332228384 + - - -0.1048992495 + - 0.7068244277 + - -0.2611389129 + - - -0.8835961218 + - -0.2932904222 + - 0.3627583518 + - - -2.2214482476 + - -0.2701841236 + - -0.0703724933 + - - 1.4220562935 + - -1.5571157445 + - 0.2902567689 + - - 2.0022058141 + - -0.8547986892 + - -1.2200519199 + - - 3.0027355027 + - -0.7714882656 + - 0.2309634533 + - - 1.3235242468 + - 0.735236268 + - 1.3180446639 + - - 1.888719434 + - 1.4364567078 + - -0.1896169141 + - - -0.5223130513 + - 1.6976312393 + - -0.0339989316 + - - -0.1401750859 + - 0.5754331193 + - -1.3535020961 + - - -2.7524677206 + - -1.0612556925 + - 0.4548720994 + - - -2.2942364801 + - -0.4469795678 + - -1.1505736161 + - - -2.6984679053 + - 0.6912545866 + - 0.1563268528 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 9bb1ebf10a..bd4ff21a13 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -74,6 +74,40 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.026565669051976 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.3476e-06 + - -5.65681e-05 + - 0.0 + - - -0.9473546937 + - -0.5139237509 + - 0.0 + - - 0.0283042205 + - 1.0771798891 + - 0.0 + - - 0.9190645586 + - -0.5629167295 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index 3671474700..9926175964 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.8620863417707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6104612109 + - -0.0161605303 + - 5.107e-07 + - - -0.8121890396 + - 0.1433369302 + - 1.784e-06 + - - 1.0717145299 + - -0.5431806777 + - -0.8821161383 + - - 1.09692835 + - 0.9750323992 + - -0.0001563646 + - - 1.0717607294 + - -0.5429216648 + - 0.8822517629 + - - -1.2178475973 + - -0.795325386 + - 5.1877e-06 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index 19cd98c364..50a8e68ad5 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.33869946114032 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6258391663 + - -0.0124440418 + - 4.88052e-05 + - - -0.7988418585 + - 0.1529064409 + - 2.10664e-05 + - - 0.961010315 + - -0.5817892712 + - -0.8778619313 + - - 1.1257181275 + - 0.9548124857 + - 0.0018531399 + - - 0.9610689062 + - -0.5853557602 + - 0.8755690194 + - - -1.2109393369 + - -0.7833482894 + - -5.237e-07 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 599dc05231..565d981986 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.518838921500073 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7060102127 + - -5.297e-07 + - 0.0177552676 + - - 0.7482210375 + - -2.947e-07 + - -0.1211063759 + - - -1.115235154 + - 0.8767778765 + - -0.4838896748 + - - -1.0714174799 + - -6.5448e-05 + - 1.0513726399 + - - -1.1152498236 + - -0.8767056043 + - -0.48400599 + - - 1.1502074588 + - 0.8121580617 + - 0.3288693399 + - - 1.1502090122 + - -0.8121596449 + - 0.3288667109 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index cc5272250d..a684f43306 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.13537845666738 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2149825493 + - -3.9001e-06 + - 0.0449957477 + - - -0.7527550034 + - -2.36449e-05 + - -0.3649498427 + - - 0.0530635726 + - -1.1870921926 + - 0.163846212 + - - 1.5202612844 + - -0.7754637341 + - -0.0312441694 + - - 1.5202789812 + - 0.7754584979 + - -0.0311073733 + - - 0.0530408466 + - 1.1871116832 + - 0.1637390951 + - - -2.7359206986 + - 0.8819808428 + - -0.3323101927 + - - -2.3039652764 + - -0.0002606481 + - 1.1348041564 + - - -2.7360771213 + - -0.8817108425 + - -0.3327405775 + - - -0.6853160276 + - -7.36855e-05 + - -1.4605041046 + - - -0.1698031068 + - -1.3103085757 + - 1.2292419689 + - - -0.1962120258 + - -2.1275470851 + - -0.3302936617 + - - 2.1652474348 + - -1.1882483998 + - 0.7443990878 + - - 1.894687396 + - -1.1534533076 + - -0.9839240586 + - - 1.8949716323 + - 1.1536191647 + - -0.9836119547 + - - 2.1650781632 + - 1.1880731941 + - 0.7447823098 + - - -0.1699571138 + - 1.3105334246 + - 1.2290819417 + - - -0.1961760486 + - 2.1274756617 + - -0.3306029314 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index 757e7e035d..b4933904d5 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -84,6 +84,45 @@ calculated_data: - F - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.73042173022279 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5047153108 + - - -1.1015957955 + - 1.7e-09 + - -0.2907624355 + - - 1.1015957955 + - -1.7e-09 + - -0.2907624355 + - - 0.0 + - -0.9112486746 + - 1.1027159012 + - - 2.44e-08 + - 0.9112486746 + - 1.1027159012 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 155bda74b5..f9c848ec96 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -63,6 +63,35 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 92.94754107502273 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1001940936 + - - -0.9992055561 + - -0.0 + - -0.3005822808 + - - 0.9992055561 + - 0.0 + - -0.3005822808 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index 71cc4eea4e..72d335b814 100644 --- a/input/reference_sets/main/Methyleneamidogen anion.yml +++ b/input/reference_sets/main/Methyleneamidogen anion.yml @@ -73,6 +73,40 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.63083599024808 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4878159788 + - - 0.0 + - 0.0 + - -0.749273603 + - - 0.9273314686 + - -0.0 + - 1.1590086897 + - - -0.9273314686 + - 0.0 + - 1.1590086897 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index 013d4dc5df..d54a603b75 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -74,6 +74,40 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.12598794145595 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5007246046 + - - 0.0 + - 0.0 + - -0.7349428539 + - - 0.937474576 + - -0.0 + - 1.0701264898 + - - -0.937474576 + - 0.0 + - 1.0701264898 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index dabccd2914..1020aab3da 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - C - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.23518036103707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1600067534 + - - 0.0 + - 0.0 + - -0.9600405206 + isotopes: + - 12 + - 1 + symbols: + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index 27ffc0d8c8..c017d3139f 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -73,6 +73,40 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 260.99711746356945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.53306e-05 + - -8.41919e-05 + - 0.0 + - - 0.0764720219 + - 1.0875135388 + - 0.0 + - - -0.9805217919 + - -0.4773506151 + - 0.0 + - - 0.9041417539 + - -0.6096577721 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index 0aa9aa0bc1..75ae65d9fe 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.772141267494387 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0390685402 + - -0.2189543143 + - -3.66e-08 + - - -0.0628510854 + - 0.6097213119 + - 3.653e-07 + - - -1.2237163405 + - -0.2781719131 + - -4.49e-08 + - - 1.0573787121 + - -0.8747058337 + - -0.8876988219 + - - 1.9433531315 + - 0.4107253025 + - -1.48787e-05 + - - 1.0573963223 + - -0.8746887729 + - 0.8877113565 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index 2b28c04e0e..b41281cff9 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.813743258393985 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0856953681 + - -0.1816616203 + - -1.2881e-06 + - - -0.1589513623 + - 0.5428342703 + - 2.3287e-06 + - - -1.1728922502 + - -0.2788524566 + - 3.761e-07 + - - 1.1370956855 + - -0.797653417 + - 0.8950223507 + - - 1.1367337814 + - -0.7982449144 + - -0.8946345983 + - - 1.8667472251 + - 0.5740135436 + - -0.0004016624 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 0b03dd1194..b1f6731ffc 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.955864063929756 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7666426522 + - -0.2953445567 + - 0.1777647395 + - - -0.507583215 + - 0.1612890448 + - -0.5078972492 + - - 1.077027075 + - -0.526423158 + - 0.0559445519 + - - 0.3782604217 + - 1.1430786963 + - 0.1534994037 + - - -1.6055048746 + - -0.3710270178 + - 1.2533252076 + - - -2.5757531525 + - 0.4154375044 + - -0.0071465466 + - - -2.0819716418 + - -1.2717526136 + - -0.189265783 + - - -0.5692535249 + - 0.2384086667 + - -1.5874799894 + - - 0.8736348352 + - 1.888747336 + - -0.4536141587 + - - 0.1022078324 + - 1.4688175462 + - 1.1488670766 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index b104827e1a..a79b27dbe8 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -73,6 +73,40 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.37254367817847 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0890928764 + - 0.6135054243 + - -0.0 + - - -6.7373e-06 + - 5.03678e-05 + - 0.0 + - - -1.0759605852 + - 0.6362404292 + - 0.0 + - - -0.0131263961 + - -1.2497899252 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index 27d57297e8..c779861abc 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -84,6 +84,45 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.6340198765564 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.107212639 + - 0.5659242938 + - 0.0 + - - -0.1428426874 + - -0.0354833901 + - 2.3e-09 + - - -0.1434020989 + - -1.2397422511 + - 0.0 + - - -1.053236686 + - 0.728858492 + - 0.0 + - - 1.7153079783 + - -0.1919405469 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index 35b6cd2912..8274ea5f20 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - N - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.016312507510417 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6088353476 + - - 0.0 + - 0.0 + - -0.5327309291 + isotopes: + - 14 + - 16 + symbols: + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index fadfa95f3f..357e0c54be 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - C - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 105.93829462745585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6239793759 + - - 0.0 + - 0.0 + - -0.5348394651 + isotopes: + - 12 + - 14 + symbols: + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 202b825a8d..b5a31c9357 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -62,6 +62,35 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.87039425516673 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4576080186 + - - -1.0613247735 + - -0.0 + - -0.2002035081 + - - 1.0613247735 + - 0.0 + - -0.2002035081 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 4f3e770cb6..5261f40d16 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.783205977884233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2764982757 + - -1.075791438 + - -9.8422e-05 + - - 1.714140828 + - 1.956e-07 + - 3.19e-08 + - - 2.2765034941 + - 1.0757894262 + - 9.82568e-05 + - - 0.2372647081 + - 1.639e-07 + - 1.661e-07 + - - -0.4254927241 + - -1.2135004228 + - 3.62723e-05 + - - -1.8110158333 + - -1.2050692206 + - 4.01447e-05 + - - -2.5006827991 + - 9.928e-07 + - -5.84e-08 + - - -1.8110156675 + - 1.2050703363 + - -4.01617e-05 + - - -0.4254922512 + - 1.2135010756 + - -3.60738e-05 + - - 0.141833995 + - -2.1319050234 + - 6.27994e-05 + - - -2.3525440023 + - -2.1412599478 + - 7.39624e-05 + - - -3.5829800057 + - 1.541e-07 + - -2.775e-07 + - - -2.3525439976 + - 2.141260652 + - -7.43196e-05 + - - 0.1418414585 + - 2.1319013381 + - -6.28015e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index b6278933a6..7eac58f71b 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -63,6 +63,35 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.192827400646564 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3206131058 + - - -1.0919743092 + - -0.0 + - -0.1402682338 + - - 1.0919743092 + - 0.0 + - -0.1402682338 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 9ba84626ff..09ed746bbf 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.114573109148951 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.317777914 + - 0.0003044586 + - -0.0034605072 + - - 0.1722086368 + - 6.233e-07 + - -0.0089350052 + - - 0.7273020422 + - 1.0779285406 + - 0.0023153957 + - - 0.7266853402 + - -1.0782487517 + - 0.0023148665 + - - -1.6542726228 + - -0.9025252683 + - -0.4994101619 + - - -1.6224110331 + - -0.0025367472 + - 1.040362711 + - - -1.6540083768 + - 0.9057925898 + - -0.494686567 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index f5caf38516..9f4d5532cc 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -62,6 +62,35 @@ calculated_data: - O - N - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 232.5785805565155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.3e-09 + - -1.1113887148 + - - 0.0 + - -1.44e-08 + - 2.2e-09 + - - 0.0 + - 6.3e-09 + - 1.1113887129 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index ddf6765df5..2c26df185c 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -74,6 +74,40 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.866311198323906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6562271065 + - -1.0171246451 + - 0.0 + - - -0.065232113 + - -0.0001122266 + - 0.0 + - - 0.6560025679 + - 1.0173052856 + - -0.0 + - - -1.2551515756 + - -8.24422e-05 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index 1780dfcb78..93597d67f9 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -62,6 +62,35 @@ calculated_data: - Cl - N - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.015228180385932 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0511932749 + - -0.0615396122 + - -0.0 + - - -0.8002697321 + - 0.5268089954 + - 0.0 + - - -1.5335496935 + - -0.330186195 + - -0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index a82cf0cfbd..cac9b767ca 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -62,6 +62,35 @@ calculated_data: - N - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.342048287007543 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5576985092 + - 0.1576390138 + - -0.0 + - - -0.619966207 + - -0.0410015939 + - -0.0 + - - 1.0558400917 + - -0.7754603451 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index b30451d057..2c9779bfa3 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -73,6 +73,40 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.711284377466768 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1621894841 + - -0.5191791209 + - -0.0 + - - -1.0470027353 + - 0.254871325 + - 0.0 + - - 1.0750223891 + - 0.0700300092 + - -0.0 + - - 0.911169158 + - 1.0350431734 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index ace3b82bc4..4fb5a73dcc 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -62,6 +62,35 @@ calculated_data: - N - N - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.524696483634678 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -3.74502e-05 + - 1.1902010872 + - - -0.0 + - 7.27488e-05 + - 0.0753845873 + - - 0.0 + - -3.08862e-05 + - -1.1073874651 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index 5362f4be39..b38bd2ce0b 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -74,6 +74,40 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.344907723099954 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5385433221 + - -0.0260916563 + - -4.0e-10 + - - 0.7309499368 + - 0.0064543392 + - 8.0e-10 + - - -1.0388981146 + - 0.0655034401 + - -0.87583556 + - - -1.0388981146 + - 0.0655034401 + - 0.87583556 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index f57fa1395a..27d7781f02 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -73,6 +73,40 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.2714168373835975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2470305305 + - -1.3433e-06 + - -3.0e-10 + - - -0.5837965152 + - -1.23e-08 + - 0.0 + - - -1.0695559014 + - 1.0807150106 + - -1.4e-09 + - - -1.0695620252 + - -1.0807121452 + - -1.4e-09 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 2e8303decc..17f1283f88 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -117,6 +117,60 @@ calculated_data: - S - S - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.391080795228085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1860568416 + - -0.8086952063 + - 0.5019390409 + - - 2.1201115103 + - 0.9761449149 + - -0.5019473414 + - - 0.8086596935 + - 2.1859886896 + - 0.5020162627 + - - -0.976105749 + - 2.1200602739 + - -0.5020078637 + - - -2.1860568416 + - 0.8086952063 + - 0.5019390409 + - - -2.1201115103 + - -0.9761449149 + - -0.5019473414 + - - -0.8086596935 + - -2.1859886896 + - 0.5020162627 + - - 0.976105749 + - -2.1200602739 + - -0.5020078637 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 43b191b3a2..58ce4fdf28 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -68.40863242982253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3440798952 + - 0.0 + - 1.7018265093 + - - 0.6924921461 + - 0.0 + - 0.5303488013 + - - 1.392998352 + - 0.0 + - -0.6571908725 + - - 0.6933054141 + - 0.0 + - -1.85652283 + - - -0.6933054141 + - -5.15e-08 + - -1.85652283 + - - -1.392998352 + - -3.87e-08 + - -0.6571908725 + - - -0.6924921461 + - 4.63e-08 + - 0.5303488013 + - - -1.3440798952 + - 4.48e-08 + - 1.7018265093 + - - 2.4741830628 + - 0.0 + - -0.625387434 + - - 1.2376538959 + - 0.0 + - -2.7908341616 + - - -1.2376538959 + - -1.812e-07 + - -2.7908341616 + - - -2.4741830628 + - -6.81e-08 + - -0.625387434 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index 01fa711fc8..23a7fa1975 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.155249460308585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0004859948 + - -1.0658690108 + - 0.0027792537 + - - -1.0338772476 + - -0.0620029019 + - -0.0014942308 + - - -0.0005547527 + - 1.0736363428 + - 0.0014489655 + - - 1.0338721637 + - -0.0609971266 + - -0.0014801832 + - - -1.6584435537 + - -0.1325182408 + - -0.8943591494 + - - -1.6658328674 + - -0.1322079221 + - 0.8860720344 + - - -0.0008644458 + - 1.6978699836 + - 0.8914432737 + - - -0.0008557611 + - 1.704645895 + - -0.8837335061 + - - 1.6658835591 + - -0.1305873447 + - 0.8860948118 + - - 1.6585187734 + - -0.1309048625 + - -0.8943367171 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index 97cdb88ac0..751e0f9629 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.84651141322066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.730794103 + - -0.3731647794 + - -3.3909e-05 + - - 4.6298e-06 + - 0.8477473981 + - 2.4399e-06 + - - -0.7308422162 + - -0.3731304686 + - 1.41581e-05 + - - 1.263924835 + - -0.5909209254 + - 0.9186874998 + - - 1.2638641407 + - -0.590902418 + - -0.9187949608 + - - -1.263922741 + - -0.5908615684 + - 0.9187706675 + - - -1.2639829419 + - -0.590843101 + - -0.9187117593 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index 3c8325c70b..cf72a9e5a8 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -74,6 +74,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.05625806160375 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2556806851 + - -0.1315074788 + - 0.0 + - - -0.0226417922 + - 0.036177769 + - 0.0 + - - -1.1892079766 + - 0.0081051622 + - 0.0 + - - 2.1154304553 + - 0.5071369609 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index 17813fe2a7..b3c6afac7a 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -62,6 +62,35 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 197.83778799590903 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.4905e-06 + - 0.0 + - 0.5137366825 + - - 3.5531e-06 + - 0.0 + - -0.5866090001 + - - 2.85186e-05 + - 0.0 + - 1.6104519057 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index cde2cdea2a..eed56f3ff7 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -73,6 +73,40 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.60866175726844 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.7996e-06 + - 5.84926e-05 + - -0.0755541902 + - - -0.0355211666 + - -0.9398575064 + - 0.2013856593 + - - 0.831957985 + - 0.4389616179 + - 0.2015288096 + - - -0.7964832154 + - 0.5004279478 + - 0.201519053 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index bec606c84d..a6c5a17df1 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -62,6 +62,35 @@ calculated_data: - F - O - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.264245211822829 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0874693878 + - -0.0 + - 0.2642897805 + - - 0.0 + - 0.0 + - -0.5946520242 + - - -1.0874693878 + - 0.0 + - 0.2642897805 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index a2cabc39df..c5149e38d0 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -62,6 +62,35 @@ calculated_data: - O - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.539518265541446 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0616830383 + - 0.0 + - 0.2136329769 + - - 0.0 + - 0.0 + - -0.4272659099 + - - -1.0616830383 + - -0.0 + - 0.2136329769 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index f735f3cf40..449ba7fb34 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -73,6 +73,40 @@ calculated_data: - O - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7629990326107843 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4964319122 + - -0.3121305488 + - -0.1228842213 + - - 0.480942692 + - 0.6497705395 + - 0.0275530788 + - - -1.0289555855 + - -0.1253069115 + - -0.0019372012 + - - 1.6732481184 + - -0.5709024304 + - 0.7955815606 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index ee864b3f04..1f18e568ec 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -84,6 +84,45 @@ calculated_data: - N - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.06726182038258806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2773363026 + - -0.4680932102 + - 6.041e-07 + - - 0.5288525832 + - 0.7284056088 + - -3.543e-07 + - - -0.8214186071 + - 0.540525219 + - 1.02e-07 + - - -1.1587553327 + - -0.5895700895 + - 1.836e-07 + - - 0.5704618252 + - -1.1496150053 + - -4.1811e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 45794657e6..4a17f907f9 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.07798301451895 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1695986437 + - -0.7496438262 + - 0.0 + - - 1.1917768719 + - 0.6456804425 + - 0.0 + - - 9.59072e-05 + - 1.3622731018 + - 0.0 + - - -1.1916771449 + - 0.6458410593 + - 0.0 + - - -1.1697120074 + - -0.7494863042 + - 0.0 + - - -0.0001077826 + - -1.541252139 + - 0.0 + - - 2.1441656327 + - -1.2451496913 + - 0.0 + - - 2.1410308434 + - 1.1804103277 + - 0.0 + - - 0.0001645544 + - 2.4484165875 + - 0.0 + - - -2.1408576676 + - 1.1806962417 + - 0.0 + - - -2.1443502904 + - -1.244847471 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index f21bbd77a8..6035e0045e 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.939722070820302 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8462532073 + - 0.0291754429 + - 6.701e-07 + - - 1.1240013283 + - 1.2124123142 + - -8.27e-08 + - - -0.26341338 + - 1.1912114243 + - -8.763e-07 + - - -0.9321934797 + - -0.0257161683 + - -6.145e-07 + - - -0.2182050337 + - -1.2170505364 + - -4.613e-07 + - - 1.1659317156 + - -1.1821886083 + - 1.545e-07 + - - -2.2953762749 + - -0.1109780771 + - -7.582e-07 + - - 2.9277263605 + - 0.049120721 + - 1.661e-06 + - - 1.6403008579 + - 2.1638362307 + - -1.31e-07 + - - -0.8264592181 + - 2.1182583533 + - -2.1885e-06 + - - -0.7608159304 + - -2.1528654961 + - -4.88e-08 + - - 1.7195227968 + - -2.1124544816 + - 8.433e-07 + - - -2.6715108139 + - 0.7748660786 + - 1.31908e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index 07e4093059..8e229a608f 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.82270628030275 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8199082435 + - 3.3014e-06 + - 0.0 + - - 1.0942295132 + - 1.1930062922 + - 0.0 + - - -0.2862860716 + - 1.2056686253 + - 0.0 + - - -1.0713479953 + - -1.2124e-06 + - 0.0 + - - -0.2862788624 + - -1.2056675295 + - 0.0 + - - 1.0942360746 + - -1.1930053337 + - 0.0 + - - -2.3362615933 + - -4.0007e-06 + - 0.0 + - - 2.9035806607 + - 6.3978e-06 + - 0.0 + - - 1.629284426 + - 2.1402567066 + - 0.0 + - - -0.8294225548 + - 2.145642044 + - 0.0 + - - -0.8294107019 + - -2.1456442555 + - 0.0 + - - 1.6292955038 + - -2.1402537477 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index bde5b9533d..97c4e667d1 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -162,6 +162,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.259715299505341 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7718368497 + - 4.0376e-06 + - 0.0 + - - 1.0795044982 + - 1.220280654 + - 0.0 + - - -0.2877451221 + - 1.2360571833 + - 0.0 + - - -1.042475229 + - -2.4254e-06 + - 0.0 + - - -0.2877374994 + - -1.2360575654 + - 0.0 + - - 1.0795119326 + - -1.2202781871 + - 0.0 + - - -2.2869004498 + - -3.5758e-06 + - 0.0 + - - 2.8540327634 + - 7.025e-06 + - 0.0 + - - 1.6367741768 + - 2.1481176374 + - 0.0 + - - -0.8548899455 + - 2.1573820474 + - 0.0 + - - -0.8548741778 + - -2.1573884249 + - 0.0 + - - 1.6367882016 + - -2.148111861 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 376be7d932..a398a2873a 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -151,6 +151,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 81.81563885703305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2201485883 + - -0.7674131287 + - 0.0 + - - 1.2069825322 + - 0.6277344084 + - 0.0 + - - 2.4599e-06 + - 1.3152130691 + - 0.0 + - - -1.2069753175 + - 0.627744368 + - 0.0 + - - -1.2201563678 + - -0.7674063133 + - 0.0 + - - -3.4533e-06 + - -1.3870276701 + - 0.0 + - - 2.1517302444 + - -1.3183674021 + - 0.0 + - - 2.1427253604 + - 1.1730684367 + - 0.0 + - - 1.02157e-05 + - 2.3975111162 + - 0.0 + - - -2.1427154102 + - 1.1730767238 + - 0.0 + - - -2.1517410611 + - -1.3183572751 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 36ec5d5380..90f7223c06 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.09921056758837 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2435911071 + - 0.2647401477 + - 0.0357037926 + - - 1.345359762 + - 1.3217762898 + - -0.0450160732 + - - -0.0166634151 + - 1.0797690414 + - -0.0939107338 + - - -0.5103139181 + - -0.2247692826 + - -0.0575872232 + - - 0.4016955426 + - -1.2758981961 + - 0.011314102 + - - 1.7670826249 + - -1.0364782868 + - 0.0614511684 + - - -1.9527348908 + - -0.5299531981 + - -0.0909183406 + - - -2.9457849833 + - 0.3288396779 + - 0.1049750033 + - - 3.3081393121 + - 0.4571461985 + - 0.0713187652 + - - 1.7111072901 + - 2.3402573558 + - -0.0771169898 + - - -0.7024530704 + - 1.9132807784 + - -0.1742647597 + - - 0.0314397725 + - -2.2944408091 + - 0.0310480451 + - - 2.4581995397 + - -1.8675480527 + - 0.1186326295 + - - -2.1964778736 + - -1.5711854369 + - -0.2809881594 + - - -3.9762137711 + - 0.0036166889 + - 0.0613220399 + - - -2.772179766 + - 1.3750076693 + - 0.3239317675 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 63558e2d56..7e92713673 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 273.204104438379 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2684697547 + - -0.8166405487 + - 0.0 + - - 1.2082938953 + - 0.606806686 + - 0.0 + - - 0.0001246194 + - 1.2879981232 + - 0.0 + - - -1.2081411516 + - 0.6069423087 + - 0.0 + - - -1.2686712384 + - -0.81638491 + - 0.0 + - - -0.0001098223 + - -1.1703545972 + - 0.0 + - - 2.1768127853 + - -1.4000517554 + - 0.0 + - - 2.1619751194 + - 1.1202038169 + - 0.0 + - - 0.0002225586 + - 2.3687399523 + - 0.0 + - - -2.1616843109 + - 1.1205574735 + - 0.0 + - - -2.1771224937 + - -1.3996518591 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 4cc81e3822..295c79b52a 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -73,6 +73,40 @@ calculated_data: - O - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.41632223749239 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4942050495 + - - 0.0 + - 0.0 + - 1.6669154048 + - - -1.4438618007 + - 0.0 + - -0.4794285066 + - - 1.4438618007 + - -0.0 + - -0.4794285066 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index b22f8ba73e..8e2a1a2668 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.553372297237647 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3721363542 + - -0.0603466099 + - 0.3174299591 + - - 0.7984966823 + - 1.1727280501 + - -0.2078613218 + - - -0.6554668686 + - 1.2856223671 + - 0.2285603277 + - - -1.4468333625 + - 0.0636276609 + - -0.2330456058 + - - -0.7663448384 + - -1.2231107551 + - 0.2285739461 + - - 0.6924904132 + - -1.23828141 + - -0.207683072 + - - 2.3605875228 + - -0.1035411985 + - 0.1085573812 + - - 0.8411298902 + - 1.2078259287 + - -1.3109162502 + - - 1.3775086413 + - 2.0166898708 + - 0.170490739 + - - -1.0932905404 + - 2.2019161092 + - -0.173542206 + - - -0.6877297478 + - 1.3542822826 + - 1.3196013811 + - - -2.4738868201 + - 0.1087496199 + - 0.1350987771 + - - -1.5024321934 + - 0.0659837296 + - -1.3277727798 + - - -1.2831117175 + - -2.097291275 + - -0.1739058381 + - - -0.8045017533 + - -1.2884907792 + - 1.3196353202 + - - 1.1946787054 + - -2.1301251586 + - 0.1702560875 + - - 0.7320413778 + - -1.2770883386 + - -1.3107779708 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 808a929e50..e863fe71d7 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -85,6 +85,45 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.43721529248154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1177392816 + - -1.0483e-06 + - -2.2934e-06 + - - -0.199783668 + - 4.4488e-06 + - 1.24399e-05 + - - -1.4788909668 + - -1.9305e-06 + - -6.9973e-06 + - - 1.6828114961 + - 0.9265745886 + - -9.4479e-06 + - - 1.6828006233 + - -0.9265834084 + - -9.4473e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index 4e37c45945..f4c040bb78 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.10221374812688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9644557292 + - -0.0384235024 + - 0.0671663318 + - - 0.6749844989 + - 0.749891151 + - -0.0848309602 + - - -0.5565885461 + - -0.1359338916 + - -0.0163146257 + - - -1.7416457959 + - 0.5329742181 + - 0.0610308391 + - - -0.5042447363 + - -1.348299226 + - -0.0350028593 + - - 2.0385056165 + - -0.8057370878 + - -0.7011143165 + - - 1.9993630263 + - -0.541462946 + - 1.0326220347 + - - 2.8279416827 + - 0.621898307 + - -0.011703781 + - - 0.6506003054 + - 1.2696303281 + - -1.0473462615 + - - 0.5934389986 + - 1.5237940964 + - 0.6831373403 + - - -2.5932785743 + - -0.000450296 + - 0.0561854682 + - - -1.7882026854 + - 1.5346993378 + - 0.0449020413 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index 7708f7c43c..95273131fe 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.38601735554653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2652093736 + - -0.25990258 + - -1.2614e-06 + - - -4.56e-08 + - 0.5889218925 + - 1.7768e-06 + - - -1.2652095286 + - -0.2599025422 + - 2.2054e-06 + - - 1.3012448782 + - -0.905062343 + - -0.8804812609 + - - 1.3017518112 + - -0.9043183512 + - 0.8810018816 + - - 2.1648078083 + - 0.3567751882 + - -0.0005207417 + - - 1.28764e-05 + - 1.2452561852 + - 0.8741521712 + - - -1.25767e-05 + - 1.2452548352 + - -0.874149832 + - - -2.1648083322 + - 0.3567747579 + - 0.0003108347 + - - -1.3016404213 + - -0.9044541357 + - -0.880906314 + - - -1.30135484 + - -0.904926758 + - 0.8805769368 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index f1dc58441b..40cb88b0b3 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.755937603912764 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2278543457 + - -0.1619407523 + - 1.058e-07 + - - -0.1350853073 + - 0.4559337079 + - 3.5498e-06 + - - -1.2727201371 + - -0.2219535597 + - -8.55e-08 + - - 1.1673312239 + - -1.2504053852 + - 0.0001124321 + - - 1.7986439299 + - 0.1511969531 + - 0.8768777776 + - - 1.7985494706 + - 0.1510174079 + - -0.8770042802 + - - -0.1719868635 + - 1.5419980256 + - -1.6858e-06 + - - -2.2310925365 + - 0.2803712323 + - -7.7335e-06 + - - -1.2817386326 + - -1.3064146094 + - 2.0694e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index c71d8ab0ad..4a5ceb21e6 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.914128406774786 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4297034002 + - -0.5019173161 + - 8.8876e-05 + - - 0.5444441521 + - 0.7315177611 + - -0.000142238 + - - -0.9264651535 + - 0.4221309229 + - 0.000159555 + - - -1.3889027516 + - -0.6878619269 + - -0.0001049424 + - - 1.235899333 + - -1.1170125024 + - 0.8778773913 + - - 1.2343637476 + - -1.1184113638 + - -0.8763680537 + - - 2.4824225145 + - -0.2211050314 + - -0.0010307326 + - - 0.7342044634 + - 1.3711453311 + - -0.8694541545 + - - 0.7345701253 + - 1.3717885821 + - 0.8686012043 + - - -1.5963325633 + - 1.3061021924 + - 0.0005767267 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 962597d40c..c9bfdb9efc 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -140,6 +140,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.545497742666925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2186561476 + - -0.2407013277 + - -0.0219834402 + - - -0.0808877942 + - 0.5556121723 + - 0.0289893259 + - - -1.2948405409 + - -0.2960900622 + - -0.0177463317 + - - 1.2736423548 + - -0.9437474168 + - 0.8110886219 + - - 2.0887834528 + - 0.4137587118 + - 0.0335827057 + - - 1.2860678749 + - -0.8152402605 + - -0.9469523674 + - - -0.0926997223 + - 1.1684122873 + - 0.9428211843 + - - -0.1066526894 + - 1.2832022295 + - -0.790469834 + - - -2.2730328932 + - 0.1381198242 + - -0.165895121 + - - -1.2336752529 + - -1.3574300702 + - 0.1802674863 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index 4ea533455c..0674bcbb93 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.495087704581675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.5002201455 + - 0.1003313123 + - 0.1475479502 + - - -0.1504987253 + - -0.0438156871 + - -0.4892430884 + - - 1.0350521114 + - 0.6151621044 + - 0.056391241 + - - 0.8219103564 + - -0.7822238632 + - 0.2477708775 + - - -1.3950489519 + - 0.3308578026 + - 1.2076805482 + - - -2.0712047229 + - -0.8238459099 + - 0.0501010388 + - - -2.0653948708 + - 0.901123697 + - -0.3322367544 + - - -0.147768052 + - -0.2717738831 + - -1.5523830144 + - - 0.934131946 + - 1.2211765332 + - 0.9512976606 + - - 1.8640023568 + - 0.8701862886 + - -0.5948031156 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 47e2bb81ff..26c6567b71 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.64935717657067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2390901184 + - -1.99869e-05 + - -2.32176e-05 + - - -0.2199611915 + - 0.000155129 + - -8.71927e-05 + - - -1.4176940777 + - -3.14496e-05 + - 1.84037e-05 + - - 1.6236207373 + - -0.0998973759 + - 1.014683267 + - - 1.6243685479 + - 0.9285702197 + - -0.4207388348 + - - 1.6238864414 + - -0.8291434755 + - -0.593443538 + - - -2.4804848217 + - -0.0001515233 + - 5.11454e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index c80edebe2e..9e8cbedc59 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -85,6 +85,45 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 129.63751971999963 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2649463489 + - -0.0271756583 + - -0.0381844928 + - - -5.685e-07 + - 5.843e-07 + - -0.0382338274 + - - -1.2649461524 + - 0.0271771558 + - -0.0381834896 + - - 2.3273888733 + - -0.0491504798 + - -0.0380528324 + - - -2.3273885014 + - 0.0491483979 + - -0.0380533634 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index 724a055ed0..ae30e54d00 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.05420873572585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1361537965 + - 0.7174562553 + - 0.0 + - - 0.0003060699 + - 1.4105496613 + - 0.0 + - - -1.1358847961 + - 0.7179315491 + - 0.0 + - - -1.1909674507 + - -0.6682425851 + - 0.0 + - - -0.0002404796 + - -1.3763166302 + - 0.0 + - - 1.1906662858 + - -0.6687196832 + - 0.0 + - - 2.0502000583 + - 1.3012369383 + - 0.0 + - - -2.0497836001 + - 1.30189739 + - 0.0 + - - -2.1465315387 + - -1.1749646788 + - 0.0 + - - -0.0004389978 + - -2.4589781091 + - 0.0 + - - 2.1460474534 + - -1.1756926039 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 2a68e86c58..ccf7d58ee2 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.09774144907822356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0017147906 + - -1.1642739654 + - -0.3573476634 + - - -1.1531076213 + - -0.4458551112 + - 0.1742967955 + - - -0.7754162686 + - 1.0213633001 + - -0.0582519668 + - - 0.7720828253 + - 1.0239744483 + - -0.0574364526 + - - 1.154661509 + - -0.4423347979 + - 0.1736747629 + - - 0.0033039901 + - -2.1401529827 + - -0.0898239616 + - - -2.067510411 + - -0.738727059 + - -0.3416246049 + - - -1.2947832732 + - -0.6278356743 + - 1.2510706929 + - - -1.1564354375 + - 1.3604821048 + - -1.0207302905 + - - -1.1951650046 + - 1.6704995618 + - 0.7093058137 + - - 1.1887260502 + - 1.6733843031 + - 0.7115847558 + - - 1.1530556331 + - 1.3659017679 + - -1.0189297537 + - - 1.2979492503 + - -0.6246258505 + - 1.2501685631 + - - 2.0695330013 + - -0.731895449 + - -0.3432864046 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index 329a4a49df..1c6439af71 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.17580654946765 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2510995882 + - -0.5849420423 + - 0.615293634 + - - -1.6008678129 + - 0.1771442301 + - -0.5275712629 + - - -0.0920977582 + - 1.0433728393 + - -0.0356958733 + - - 1.0556123182 + - -0.3071103925 + - -0.0784258856 + - - 2.454062102 + - 0.0728393418 + - 0.3374842836 + - - 0.7456175798 + - -1.4231305779 + - -0.4079261137 + - - -3.162747415 + - -1.0750239934 + - 0.2689085046 + - - -2.5120586181 + - 0.0849965092 + - 1.4346090064 + - - -1.5767951107 + - -1.3516824434 + - 0.9934378131 + - - -1.3302271869 + - -0.4904377993 + - -1.3440856246 + - - -2.2604150709 + - 0.950245489 + - -0.9215276864 + - - 2.5582250871 + - 1.141501324 + - 0.5150011238 + - - 3.1461382169 + - -0.2442511775 + - -0.4417784371 + - - 2.7002614756 + - -0.4718555368 + - 1.249293568 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index f44c85af79..b397f0740f 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.60499392607711 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.579149335 + - -1.2783758372 + - 0.7377414967 + - - 1.3085515858 + - -0.16522502 + - -0.2628029682 + - - 2.5157735138 + - 0.7425783426 + - -0.4573805974 + - - -0.0929849251 + - 0.8681622476 + - 0.2678053042 + - - -1.4507136872 + - -0.1816243206 + - -0.1738231942 + - - -1.3126330663 + - -1.2461173543 + - -0.7204828839 + - - -2.7964757772 + - 0.379158445 + - 0.2110495709 + - - 0.7035686339 + - -1.9127946625 + - 0.8624261808 + - - 2.403956064 + - -1.901311734 + - 0.3841611079 + - - 1.8560743153 + - -0.8630066227 + - 1.708476759 + - - 1.0019150261 + - -0.5966596636 + - -1.2158062323 + - - 2.7981820257 + - 1.2263339893 + - 0.4799468951 + - - 3.3670485728 + - 0.1496917261 + - -0.7955611435 + - - 2.3203268667 + - 1.5178190325 + - -1.1978150301 + - - -3.1808669449 + - -0.2054596586 + - 1.0478727636 + - - -2.7396279871 + - 1.4254832791 + - 0.5049532423 + - - -3.4794630618 + - 0.2591775282 + - -0.6283821864 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index 4cbcf042db..36cc1843b8 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -194.216064809426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.6561611684 + - -0.2229828144 + - 0.4823052784 + - - -1.5085646756 + - -0.0786087477 + - -0.2067522645 + - - -1.205050862 + - -0.7952962463 + - -1.1228001749 + - - -0.6976895414 + - 1.0879481223 + - 0.2923676042 + - - 0.6969210494 + - 1.0861188279 + - -0.3008064336 + - - 1.5087991071 + - -0.0757752145 + - 0.2076107814 + - - 1.2081433192 + - -0.7824598499 + - 1.1323276844 + - - 2.653895893 + - -0.2281242945 + - -0.4838478081 + - - -3.1199509702 + - -0.9814871889 + - 0.0974900642 + - - -1.2348725177 + - 1.9993694918 + - 0.0217621976 + - - -0.6686268359 + - 1.0439131441 + - 1.3806684628 + - - 1.2333925399 + - 2.0000054563 + - -0.0370712296 + - - 0.6680388007 + - 1.0337385993 + - -1.3887164762 + - - 3.1186058925 + - -0.9827317884 + - -0.0925309828 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index c00c6786f1..2a7e44d66b 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.459160754526685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9549818547 + - -0.208167747 + - -0.0002175346 + - - 1.8702699887 + - 0.1644829008 + - -1.4135e-06 + - - 0.4757201468 + - 0.6037377731 + - 0.0001778478 + - - -0.4757163677 + - -0.6037254251 + - 0.0001778553 + - - -1.8702688121 + - -0.1644793022 + - -1.418e-06 + - - -2.9549878339 + - 0.2081504869 + - -0.000217533 + - - 0.3007934405 + - 1.2244582655 + - -0.8784424184 + - - 0.3009524883 + - 1.224348565 + - 0.878906538 + - - -0.3009464331 + - -1.224336006 + - 0.8789062879 + - - -0.3007873746 + - -1.2244456832 + - -0.8784421647 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 4f6126f40b..a1222c1689 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - S - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.94373618479153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0789580623 + - - 0.0 + - 0.0 + - -1.2633289964 + isotopes: + - 32 + - 1 + symbols: + - S + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index f55c8eb69f..7d5963480b 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -106,6 +106,55 @@ calculated_data: - F - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -296.7451158954289 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.5468355275 + - -1.2310281003 + - 0.8039157298 + - - -1.4414386787 + - 0.6183114332 + - -0.0335268635 + - - 0.2906166528 + - 0.7504321669 + - 1.3463879375 + - - 1.4414386787 + - -0.6183114332 + - 0.0335268635 + - - -0.2906166528 + - -0.7504321669 + - -1.3463879375 + - - 0.5468355275 + - 1.2310281003 + - -0.8039157298 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index b33538addb..ca4386355b 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -62,6 +62,35 @@ calculated_data: - O - S - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.22660892432175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2315520489 + - 0.0 + - 0.3618033241 + - - -0.0 + - -0.0 + - -0.3618033241 + - - -1.2315520489 + - 0.0 + - 0.3618033241 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 319f32b8ae..ad0c1003ab 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - S - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.8935132508542859 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4931962329 + - - 0.0 + - 0.0 + - -0.9863924658 + isotopes: + - 32 + - 16 + symbols: + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index 9e47a10fb3..b43240f894 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -73,6 +73,40 @@ calculated_data: - O - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -94.72814600029254 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 5.62218e-05 + - - 0.0 + - 0.0 + - -1.4189793634 + - - -1.2288953849 + - 0.0 + - 0.7094334599 + - - 1.2288953849 + - 0.0 + - 0.7094334599 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index 505805631b..f32479e27e 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -106,6 +106,55 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -174.65526416741608 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0391834876 + - -0.6594088838 + - 0.8390121014 + - - -1.3566e-06 + - 7.1397e-06 + - -0.1545256749 + - - -0.6349436885 + - 1.0777908912 + - -0.8209723401 + - - 1.0391924876 + - 0.659335317 + - 0.8390598479 + - - 0.6349355502 + - -1.0777197161 + - -0.8210687021 + - - -1.6980590674 + - 0.0042020996 + - 1.0920938034 + - - 1.6980738799 + - -0.0042972 + - 1.0920697391 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index e84a6d0736..45572293ce 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -84,6 +84,45 @@ calculated_data: - Cl - Cl - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.69805520174226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.721e-07 + - -1.174990908 + - -1.2449446836 + - - -5.95e-07 + - -0.5010881548 + - -2.339e-07 + - - -1.5441352603 + - 0.7887459523 + - 4.232e-07 + - - 1.5441375384 + - 0.7887432996 + - 1.6019e-06 + - - -3.3789e-06 + - -1.1749974426 + - 1.2449408482 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index 55e8c82796..2c23d3067c 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -84,6 +84,45 @@ calculated_data: - Cl - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.47064185556814 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.20955e-05 + - 0.0004819846 + - 0.0002048507 + - - 0.6123786853 + - -1.1980366087 + - 1.1437719354 + - - -1.3644586633 + - 0.8592110551 + - 0.7208199874 + - - 1.281952125 + - 1.1510343381 + - -0.3890519514 + - - -0.5298502309 + - -0.8123788967 + - -1.4756122716 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index 42b3987416..f2ff9382c0 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -95,6 +95,50 @@ calculated_data: - F - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -161.18438731237237 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.658438466 + - 3.5171e-06 + - 4.471e-07 + - - -0.6584165481 + - 1.39643e-05 + - 4.538e-07 + - - -1.3838012542 + - -1.0987585292 + - 4.791e-07 + - - -1.3837845952 + - 1.0987973827 + - 3.358e-07 + - - 1.383805727 + - -1.098780469 + - 3.358e-07 + - - 1.3838238978 + - 1.0987754423 + - 4.786e-07 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index a62ce4c07f..ef8b5a4210 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -84,6 +84,45 @@ calculated_data: - F - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -224.22792032852936 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.68632e-05 + - -4.4503e-06 + - 3.48319e-05 + - - -0.1635155956 + - 0.2742434228 + - -1.2833374863 + - - -0.9279177136 + - 0.6244066424 + - 0.7058561539 + - - -0.1058550764 + - -1.30468219 + - 0.18896323 + - - 1.1972704768 + - 0.4060350916 + - 0.3884948811 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 38cda2401b..47d35d7bb8 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.408830934325064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2581394684 + - -0.1281796339 + - 0.216397567 + - - -0.87406592 + - -0.2269209229 + - -0.4006373192 + - - -0.0334147617 + - -1.3770226618 + - 0.1429619849 + - - 1.4184217874 + - -1.0568925698 + - -0.1833896572 + - - 1.6535451423 + - 0.3721223938 + - 0.2966131041 + - - 0.1167399654 + - 1.2828852017 + - -0.0747923284 + - - -2.8337201321 + - -1.0310678115 + - -0.0009474331 + - - -2.184454131 + - -0.012293349 + - 1.2987770519 + - - -2.811693032 + - 0.7240194505 + - -0.1784590923 + - - -0.9661340421 + - -0.330542284 + - -1.4842199769 + - - -0.1656108366 + - -1.4338551414 + - 1.228290953 + - - -0.3574810562 + - -2.3291687681 + - -0.2830276413 + - - 2.1150568151 + - -1.7520014489 + - 0.288135025 + - - 1.5719857446 + - -1.1108688782 + - -1.2641456847 + - - 2.4885597825 + - 0.8517845051 + - -0.210108502 + - - 1.8375707641 + - 0.3991908667 + - 1.3707084771 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index ce87d537d1..7009b98b4d 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.104275989019705 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1739816821 + - -0.76203059 + - 0.2020835868 + - - 1.2470525504 + - 0.6952483823 + - -0.2258737752 + - - -0.0033637746 + - 1.4387492069 + - 0.2369398919 + - - -1.2503522718 + - 0.6894796053 + - -0.2258566812 + - - -1.1703666203 + - -0.7674083753 + - 0.2020653707 + - - 0.0032840444 + - -1.3932508464 + - -0.2872944839 + - - 2.0149908021 + - -1.3356575482 + - -0.1860517256 + - - 1.1925729407 + - -0.8288667618 + - 1.3008092204 + - - 2.1507607015 + - 1.152355247 + - 0.1842014501 + - - 1.3221106392 + - 0.7378670081 + - -1.3162972149 + - - -0.0057155439 + - 2.4651011807 + - -0.1346440407 + - - -0.0034720588 + - 1.4960474983 + - 1.3313082479 + - - -2.1561561618 + - 1.1422986438 + - 0.1843630298 + - - -1.3257579812 + - 0.7318639995 + - -1.3162673367 + - - -2.0086980322 + - -1.3449809106 + - -0.1860091548 + - - -1.1886170553 + - -0.8342509614 + - 1.3007930377 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index bbdb143133..21f443697b 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.500202463448913 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.708169718 + - 1.99527e-05 + - -0.1669614924 + - - 0.979144753 + - 1.272447984 + - 0.2581201831 + - - -0.4217249643 + - 1.3612122349 + - -0.332387188 + - - -1.4874386724 + - -2.46824e-05 + - 0.2001606956 + - - -0.4216734646 + - -1.3612150281 + - -0.3323927247 + - - 0.9791860944 + - -1.2724206705 + - 0.2581260675 + - - 2.7175995658 + - 3.46783e-05 + - 0.249781499 + - - 1.8213053743 + - 1.8145e-05 + - -1.2574959131 + - - 0.9077659108 + - 1.3083596713 + - 1.3488382968 + - - 1.5548021125 + - 2.146979929 + - -0.0581298677 + - - -0.3763065437 + - 1.3706633397 + - -1.425034828 + - - -0.9256323197 + - 2.2747956163 + - -0.0165990996 + - - -0.925560741 + - -2.2748168742 + - -0.0166381098 + - - -0.3762409086 + - -1.3706320162 + - -1.4250395865 + - - 0.9078067005 + - -1.3083368977 + - 1.3488443392 + - - 1.5548667878 + - -2.1469375114 + - -0.0581269324 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index 3f25f8d664..693667d662 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.149719701544727 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4655551228 + - 0.1935529835 + - 0.0418055762 + - - -1.009863768 + - 0.0052065825 + - -0.3581350903 + - - -0.1236895345 + - 1.1632013151 + - 0.095061293 + - - 1.595791327 + - 0.5637996754 + - 0.0236228634 + - - 1.1107966897 + - -1.1927438224 + - -0.1114843901 + - - -0.3702795544 + - -1.2455204826 + - 0.2381044348 + - - -2.5601948176 + - 0.2495994058 + - 1.1291241395 + - - -2.8778111413 + - 1.1121406166 + - -0.3786244714 + - - -3.0797344058 + - -0.6382980975 + - -0.3064241711 + - - -0.9400482464 + - -0.066974666 + - -1.4493925769 + - - -0.2287004792 + - 2.0377978578 + - -0.5453456344 + - - -0.3703520506 + - 1.4519204817 + - 1.1187041084 + - - 1.285989277 + - -1.5374037194 + - -1.1306865264 + - - 1.7236488834 + - -1.7864407915 + - 0.5638776572 + - - -0.4977233914 + - -1.2257809707 + - 1.3250786051 + - - -0.8361871198 + - -2.1595343804 + - -0.136387885 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index bfde2c04e6..318c0df54f 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.51316149209166 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.001971905 + - -1.2450085745 + - 0.0045015345 + - - -1.1626196346 + - -0.4226244386 + - 0.1314091399 + - - -0.724638004 + - 0.9909379936 + - -0.2310190873 + - - 0.7299290773 + - 0.9864210018 + - 0.2336208938 + - - 1.1595497427 + - -0.426949582 + - -0.1370897228 + - - -1.5252605368 + - -0.4698138175 + - 1.1641437131 + - - -1.9412381121 + - -0.8143615087 + - -0.5242579521 + - - -1.334172415 + - 1.7548444395 + - 0.2496026131 + - - -0.7755467377 + - 1.1398053224 + - -1.3117039383 + - - 1.3427340025 + - 1.7501666349 + - -0.2431239827 + - - 0.7822520656 + - 1.128211157 + - 1.3152027983 + - - 1.9448346495 + - -0.8236095359 + - 0.5073595088 + - - 1.5088452358 + - -0.471883944 + - -1.1747623779 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 029dc60495..f3b8740d4e 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.217511992980164 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2728790457 + - -0.7090341317 + - 0.2797647884 + - - 1.2729141922 + - 0.70901026 + - -0.2797058211 + - - -0.0550107695 + - 1.3298057467 + - 0.1394097056 + - - -1.2992400011 + - -7.334e-07 + - 2.84214e-05 + - - -0.0550124251 + - -1.3297861514 + - -0.1395110309 + - - 1.3335021917 + - -0.6716842043 + - 1.370510087 + - - 2.116662034 + - -1.2981951776 + - -0.0831527839 + - - 2.1166637362 + - 1.2981661565 + - 0.0832970566 + - - 1.3336639276 + - 0.671644299 + - -1.370442883 + - - -0.0152209253 + - 1.6804815769 + - 1.1706841397 + - - -0.3484250776 + - 2.1610880348 + - -0.4987403721 + - - -0.3484709586 + - -2.1611707611 + - 0.4984860958 + - - -0.0151551706 + - -1.6802925317 + - -1.1708419346 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index 16f27d19a3..3b11f61c30 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -249,6 +249,120 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.196441071463576 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4064944281 + - -0.2246210124 + - 0.3598536304 + - - 1.1508486781 + - 0.4421656131 + - 0.0688112566 + - - 1.3026822312 + - 1.6710347635 + - -0.6989294852 + - - 2.25246e-05 + - -0.293050279 + - 2.4658e-06 + - - -5.21782e-05 + - -1.9602537158 + - 7.65731e-05 + - - -1.1507800555 + - 0.4422190046 + - -0.068900253 + - - -2.4064113932 + - -0.2245350245 + - -0.3601233365 + - - -1.3027288521 + - 1.6709025214 + - 0.6991219019 + - - 3.130801077 + - 0.5336502681 + - 0.6592182652 + - - 2.7880997087 + - -0.7652887785 + - -0.5114132113 + - - 2.2726458094 + - -0.9381365752 + - 1.1674397426 + - - 2.0794668809 + - 1.5286539335 + - -1.4551856004 + - - 1.594381723 + - 2.509613028 + - -0.0622352261 + - - 0.376662629 + - 1.9191032868 + - -1.2085254554 + - - -2.7881206652 + - -0.7652784476 + - 0.5110511126 + - - -3.1306781265 + - 0.5337838674 + - -0.659465404 + - - -2.2724945039 + - -0.937954829 + - -1.1677821384 + - - -0.3767193257 + - 1.9190349236 + - 1.208705457 + - - -2.0794261525 + - 1.5282434424 + - 1.4554202037 + - - -1.5946181933 + - 2.509557196 + - 0.0626190014 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index d07d245ab0..968b43ef9a 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.298533044228758 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0841613557 + - -0.0643154728 + - 0.0 + - - -0.3374280147 + - 0.1290918712 + - -1.1419406816 + - - -1.3274576845 + - -0.154011201 + - 0.0 + - - -0.3374280147 + - 0.1290918712 + - 1.1419406816 + - - -0.3976343409 + - 1.1477232741 + - -1.5224945446 + - - -0.3449902792 + - -0.571016134 + - -1.9732410045 + - - -1.6157233361 + - -1.2045354319 + - 0.0 + - - -2.2317263461 + - 0.4551337021 + - 0.0 + - - -0.3976343409 + - 1.1477232741 + - 1.5224945446 + - - -0.3449902792 + - -0.571016134 + - 1.9732410045 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index e1c17b8a61..53f68339f9 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.089121222083136 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7991664389 + - -0.7399582804 + - -4.47768e-05 + - - 0.7993795811 + - 0.7397761087 + - -2.23334e-05 + - - -0.8510860791 + - 0.000148493 + - 0.0001279156 + - - 1.0786839045 + - -1.2482767585 + - 0.9127042548 + - - 1.0785035698 + - -1.2482487373 + - -0.9128648079 + - - 1.078864047 + - 1.2480134108 + - -0.9128267544 + - - 1.0790440975 + - 1.2479859849 + - 0.9127420896 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index 3cec265933..245bff3ef3 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.947584145324767 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2333059776 + - -1.1006991969 + - 0.0003397298 + - - 0.2752236762 + - 0.0592098182 + - 0.0072352037 + - - -1.3576078507 + - -0.118412449 + - -0.0001565369 + - - 0.86793397 + - 1.2639490444 + - 0.0001130605 + - - 2.0012671943 + - -0.9732692239 + - 0.7664507234 + - - 1.7312998264 + - -1.1528370933 + - -0.9705612675 + - - 0.6993303411 + - -2.0287003918 + - 0.1710341079 + - - 0.2947591952 + - 2.0899860059 + - -0.0179323679 + - - 1.8683533412 + - 1.3607128476 + - 0.0072723703 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index 370da4ac25..a795c6742a 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.59832965514997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1830525139 + - 4.168e-07 + - 0.0 + - - -0.0037739364 + - 1.229481868 + - 0.0 + - - -1.2621810479 + - 0.7112280912 + - 0.0 + - - -1.2621801025 + - -0.7112289158 + - 0.0 + - - -0.0037721477 + - -1.2294812462 + - 0.0 + - - 0.2869417124 + - 2.2673991308 + - 0.0 + - - -2.1556431756 + - 1.3181165023 + - 0.0 + - - -2.1556389586 + - -1.31812245 + - 0.0 + - - 0.2869436075 + - -2.267398635 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 6d4dd8f5a4..26204f764e 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.709912564983091 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0427781671 + - -1.1422868548 + - 0.0474354297 + - - -0.3126059819 + - 1.3467e-06 + - 1.3681e-06 + - - -1.04279346 + - 1.1422773419 + - -0.0474289922 + - - 1.3464063547 + - 4.9971e-06 + - -5.911e-07 + - - -2.0057635814 + - -1.1435574018 + - -0.2447804221 + - - -0.5281367292 + - -1.9996815702 + - -0.04969848 + - - -2.0057895075 + - 1.1435291644 + - 0.2447517956 + - - -0.5281745769 + - 1.9996883651 + - 0.0496832927 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index 8796deea21..b5502b4a87 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.240246274151357 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8929753278 + - 0.0043711991 + - 0.000117087 + - - 1.1880531329 + - 1.2011464039 + - 2.60868e-05 + - - -0.1973537431 + - 1.1927861659 + - -0.0001219856 + - - -0.9067441446 + - -0.0065059164 + - -0.0001500222 + - - -0.1898341591 + - -1.1973321283 + - -0.0001199808 + - - 1.1990339743 + - -1.1950791605 + - 2.68523e-05 + - - -2.4117989328 + - -0.00248645 + - 0.000127996 + - - 2.975400758 + - 0.0090430621 + - 0.0001931476 + - - 1.7210413239 + - 2.1435778507 + - 2.12987e-05 + - - -0.7410227631 + - 2.1309915948 + - -0.0002545324 + - - -0.7257114347 + - -2.1394862421 + - -0.0002563782 + - - 1.7383037659 + - -2.133907006 + - 2.17241e-05 + - - -2.8027845764 + - 0.5167491415 + - -0.8765166548 + - - -2.8088230324 + - -1.0168850882 + - -0.004452279 + - - -2.8023927734 + - 0.508516005 + - 0.8818074729 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 51f8d6c66b..c33264f42a 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -74,6 +74,40 @@ calculated_data: - Cl - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.57339112028573 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -8.31585e-05 + - 0.0005735917 + - -0.2402961124 + - - 0.0843640595 + - -1.6777360051 + - 0.0282484232 + - - -1.496430756 + - 0.7657821377 + - 0.0282827505 + - - 1.4120960465 + - 0.9117514233 + - 0.028279219 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index 402c9e22c3..6672a69b5d 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -74,6 +74,40 @@ calculated_data: - F - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -113.57615619223138 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.06167e-05 + - -2.29132e-05 + - 0.3265604155 + - - 1.0963776249 + - -0.6120610642 + - -0.0725755693 + - - -0.0181261284 + - 1.2555164727 + - -0.0725656617 + - - -1.0782785743 + - -0.643440133 + - -0.0725657127 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index 281a81e104..b16ee67ad2 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.9921376958830885 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7337516145 + - 1.1664571773 + - -0.0621358794 + - - -0.000142307 + - 4.4553e-06 + - 0.3856756591 + - - -1.3773638425 + - 0.0520519125 + - -0.062216266 + - - 0.6436074659 + - -1.2185596492 + - -0.0621731643 + - - 0.2587719158 + - 2.0718283402 + - 0.3168682489 + - - 1.7545742162 + - 1.1315078556 + - 0.3194264595 + - - 0.7800140162 + - 1.2370070665 + - -1.1631953643 + - - -1.9239159968 + - -0.8113847168 + - 0.3184048654 + - - -1.4617232569 + - 0.0550476913 + - -1.1632280119 + - - -1.8570357641 + - 0.9543971691 + - 0.3180761389 + - - 0.6829333815 + - -1.292869122 + - -1.1632395676 + - - 0.1027097401 + - -2.0856203674 + - 0.318302796 + - - 1.6646964691 + - -1.2596417467 + - 0.3180066791 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index 74526312f8..fef55b4f61 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.629802088560894 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9483391007 + - -0.8161192598 + - -0.3790592025 + - - -0.7309152509 + - 0.0187314889 + - -0.6750938386 + - - 0.5859963228 + - -0.2115464389 + - -0.0337154934 + - - -0.2515373971 + - 1.3286817795 + - 0.4998338063 + - - 0.7362153077 + - -1.2957438513 + - 1.0064833973 + - - 1.8138471574 + - -0.0129927779 + - -0.8917929498 + - - -2.8515214589 + - -0.2818783513 + - -0.6734613999 + - - -2.0296827224 + - -1.0483963168 + - 0.6805758034 + - - -1.9119140674 + - -1.7525205235 + - -0.9421479428 + - - -0.6689126851 + - 0.3558769251 + - -1.7057420099 + - - 1.6140508939 + - -1.1016011132 + - 1.6238067468 + - - 0.8775219305 + - -2.2640616078 + - 0.5173022439 + - - -0.1278074006 + - -1.356001187 + - 1.6629548326 + - - 1.6547225044 + - 0.7787654206 + - -1.6224798264 + - - 2.673936289 + - 0.2563924737 + - -0.2774480879 + - - 2.0533784513 + - -0.9394591581 + - -1.4216327391 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index b5b8ef4a65..89b5df46a2 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -84,6 +84,45 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.534718254357237 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1284744044 + - -0.2390582137 + - 0.1170085728 + - - 1.796e-06 + - 0.5963076375 + - 4.8864e-06 + - - -1.1284783819 + - -0.2390520861 + - -0.1170122461 + - - 1.309704478 + - -0.4727712567 + - -0.8065646027 + - - -1.3096870263 + - -0.472807445 + - 0.8065548973 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index ad6b6b416c..449225fe12 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -74,6 +74,40 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.538521637599453 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1399295743 + - -0.1114322948 + - 1.6537e-06 + - - -0.1577217401 + - 0.5403471914 + - -1.4393e-06 + - - -1.0900485982 + - -0.2981836798 + - 9.869e-07 + - - 0.8627261122 + - -1.0458497352 + - -9.6097e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index c0e0205596..ea5abec014 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.68593571589498 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1763043007 + - -0.170165251 + - 0.0 + - - -0.0953610342 + - 0.3529184841 + - 0.0 + - - -1.2193510447 + - -0.2281279107 + - 0.0 + - - 2.0319804083 + - 0.496320833 + - 0.0 + - - 1.3447741912 + - -1.2434412738 + - 0.0 + - - -0.1076058405 + - 1.4756243274 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index 397536e7e9..fa02f7d72c 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.11804807703997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1642700672 + - -0.1708969811 + - 0.0 + - - -0.1348457551 + - 0.4072983044 + - 0.0 + - - -1.1613977297 + - -0.2659511201 + - 0.0 + - - 2.049845513 + - 0.4485477608 + - 0.0 + - - 1.2601717781 + - -1.2477531219 + - 0.0 + - - -0.1953813259 + - 1.5084063814 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index f15fe73797..d907597b23 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.41922978497516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5738258476 + - -0.0249149616 + - 0.0 + - - -0.7568234591 + - 0.1936729341 + - 0.0 + - - 1.2964159268 + - 0.8014425667 + - 0.0 + - - 1.0660420618 + - -1.0158723603 + - 0.0 + - - -1.2644723198 + - -0.7981180409 + - 3.0e-10 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index e787de7ff4..4add8ff75a 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.735343642453501 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6439583688 + - -0.2753509623 + - 0.0001073325 + - - 0.5808290624 + - 0.5032574209 + - 8.13306e-05 + - - -1.0384770821 + - -0.1129713541 + - -0.0002356182 + - - 1.5624026012 + - -1.3532475786 + - -7.51781e-05 + - - 2.6295582969 + - 0.1695244937 + - 0.000317871 + - - 0.6217655595 + - 1.5829640258 + - 0.0002582839 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index 896e9626c3..38edb8e036 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.0301596812084612 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1316415852 + - 0.2240410229 + - 0.2099863385 + - - -0.9238533918 + - 0.2039462193 + - -0.3217461581 + - - -0.0393865818 + - -0.8080516464 + - -0.0527280438 + - - 1.2848509264 + - -0.486418878 + - 0.0036833288 + - - 1.8023017109 + - 0.724512969 + - 0.1490860297 + - - -2.8315537469 + - 0.9917794452 + - -0.0828791169 + - - -2.4414172828 + - -0.5251717629 + - 0.9250474615 + - - -0.5651374676 + - 0.9376486848 + - -1.0360907301 + - - 1.890568837 + - -1.3792701249 + - -0.0707878951 + - - 2.8761808446 + - 0.8317535841 + - 0.1726707587 + - - 1.1965055087 + - 1.6111853457 + - 0.2678066384 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index d74738e78d..c960b4cd72 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.820110817595754 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1737675462 + - -0.1999483017 + - 0.0 + - - 0.022297658 + - 0.4345927723 + - 0.0 + - - -1.1522007194 + - -0.2230002431 + - 0.0 + - - 1.2208179028 + - -1.2797359262 + - 0.0 + - - 2.0893812915 + - 0.3713646243 + - 0.0 + - - -0.1167839449 + - 1.5075066665 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index 71398891d4..487302fc7d 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -85,6 +85,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.43246463736689 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5852880692 + - -0.029509516 + - 0.0 + - - -0.7031801911 + - 0.1425708637 + - 0.0 + - - 1.2801895459 + - 0.804704432 + - 0.0 + - - 1.0269452848 + - -1.0269888058 + - 0.0 + - - -1.5997820992 + - -0.4560837126 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 4519b5003d..5e1601dd28 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -74,6 +74,40 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 98.61817404981505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.813925504 + - -2.2279e-06 + - -0.0 + - - -0.4747776329 + - -4.652e-07 + - 0.0 + - - -1.0174298056 + - 0.9413378279 + - -0.0 + - - -1.0174574215 + - -0.9413216692 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 426b22256a..b84f0d2042 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -62,6 +62,35 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.38773216361688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1171786926 + - - -0.7626165626 + - -0.0 + - -0.4687147703 + - - 0.7626165626 + - 0.0 + - -0.4687147703 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index 8fa4ba054f..a6aceca0e3 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -95,6 +95,50 @@ calculated_data: - Cl - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.1823697830790341 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.660559508 + - 0.0 + - 0.96282001 + - - -1.6336645967 + - 0.0 + - -0.4510717871 + - - 0.660559508 + - -4.94e-08 + - 0.96282001 + - - 1.6336645967 + - 1.21e-08 + - -0.4510717871 + - - -1.2111768594 + - 0.0 + - 1.8912996787 + - - 1.2111768594 + - -9.16e-08 + - 1.8912996787 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 22d520977b..51608a83fb 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.2554581211438066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6610025451 + - -1.29702294 + - -0.0602744797 + - - -0.6610913269 + - -1.2969878054 + - 0.0603122351 + - - -1.4888193625 + - -0.0422874313 + - 0.1118851017 + - - -0.6886848519 + - 1.181082531 + - -0.3274762122 + - - 0.6887868591 + - 1.1809871195 + - 0.3275642773 + - - 1.4888057422 + - -0.042370871 + - -0.1120149827 + - - 1.1887039493 + - -2.2433692966 + - -0.1189430576 + - - -1.1888773716 + - -2.2432800511 + - 0.1191554708 + - - -2.3735430034 + - -0.1638732658 + - -0.5185014135 + - - -1.8668246444 + - 0.1020787655 + - 1.1307184876 + - - -1.2337811544 + - 2.0957929593 + - -0.0868881601 + - - -0.5655237317 + - 1.1594915255 + - -1.415278062 + - - 0.5656218242 + - 1.1591233945 + - 1.4153596079 + - - 1.2339822659 + - 2.0956931575 + - 0.0871710751 + - - 1.8665801362 + - 0.1019764007 + - -1.1309354515 + - - 2.3736640992 + - -0.1640372057 + - 0.5181658665 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index a5852ea30e..5461ed8279 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -86.84222372583878 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0737400349 + - -0.0282088601 + - 0.0701773202 + - - -0.8827500878 + - -0.0024811627 + - -0.003537396 + - - -0.1273094878 + - -1.1287874842 + - 0.0491745243 + - - 1.2626765021 + - -0.8145543719 + - -0.132281384 + - - 1.3970545624 + - 0.6647879399 + - 0.2220498926 + - - 0.025893332 + - 1.2009265921 + - -0.1688930706 + - - 1.8376227549 + - -1.4769481104 + - 0.5098460974 + - - 1.5268149148 + - -1.0107050339 + - -1.1740082385 + - - 2.2234890987 + - 1.1403186268 + - -0.3017529478 + - - 1.5584447525 + - 0.7801767116 + - 1.2943843215 + - - -0.0152774925 + - 1.5016752829 + - -1.2185934118 + - - -0.3399436989 + - 2.0293792931 + - 0.4312811708 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 2f5e1225c5..6b8bd78342 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.169371985106242 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9412037411 + - 1.1022324231 + - -0.0960994155 + - - 9.31883e-05 + - 0.0002392689 + - 0.378627861 + - - 1.4253280681 + - 0.2638219236 + - -0.096101758 + - - -0.4840945502 + - -1.3660749035 + - -0.0959464916 + - - -1.9599707227 + - 0.9345659683 + - 0.2578738465 + - - -0.6170256716 + - 2.0823173277 + - 0.2587396074 + - - -0.9686024125 + - 1.1349622153 + - -1.1889670157 + - - 7.57909e-05 + - 0.0002487673 + - 1.474250398 + - - 2.1114594854 + - -0.5075024559 + - 0.2586106919 + - - 1.7901820279 + - 1.2298167229 + - 0.2579750842 + - - 1.4672162536 + - 0.2710481157 + - -1.1889929895 + - - -1.4952779638 + - -1.5748166398 + - 0.2580762013 + - - 0.1694567885 + - -2.1653760558 + - 0.2584009815 + - - -0.4982513662 + - -1.4065762382 + - -1.1888479809 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index 09c3962650..f1d93f3d85 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -173,6 +173,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.221156052655562 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2616289415 + - 0.6765797389 + - 0.1023048536 + - - -1.04624e-05 + - -0.0585176282 + - -0.3512115872 + - - 1.2616929486 + - 0.6764581044 + - 0.1022190535 + - - -6.89347e-05 + - -1.4750964303 + - 0.0995916156 + - - -1.2834113204 + - 1.6939037875 + - -0.2919990565 + - - -2.1614593844 + - 0.161759033 + - -0.2380251101 + - - -1.2980440545 + - 0.7342235546 + - 1.1924226586 + - - -6.60311e-05 + - -0.0530583385 + - -1.4543365703 + - - 1.2836176192 + - 1.693743384 + - -0.2921719567 + - - 1.2981350437 + - 0.7341948224 + - 1.1923318875 + - - 2.1614470522 + - 0.1614844266 + - -0.2380813439 + - - -0.9272517078 + - -2.0215100814 + - 0.2056950833 + - - 0.9271251233 + - -2.0212832973 + - 0.2067407949 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index b913a403d8..8eea47b844 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.50223688241574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0770845684 + - 0.0379621396 + - 0.1046197882 + - - 0.7481302506 + - 0.6798309283 + - -0.2756855379 + - - -0.4792685972 + - 0.0033301615 + - 0.3370051187 + - - -1.7407302099 + - 0.7937145783 + - 0.0041389686 + - - -0.6242556416 + - -1.4447612701 + - -0.1219005405 + - - 2.1854206224 + - -0.0195610579 + - 1.1904711889 + - - 2.9169040993 + - 0.6163201651 + - -0.2821452728 + - - 2.167527393 + - -0.9738215127 + - -0.292140774 + - - 0.75508519 + - 1.729706139 + - 0.0327355619 + - - 0.6371600581 + - 0.6827072723 + - -1.3662938202 + - - -0.3507650847 + - 0.0054472757 + - 1.42659433 + - - -1.6650272392 + - 1.8269152096 + - 0.3485240023 + - - -2.6229518558 + - 0.3469818291 + - 0.465987362 + - - -1.9050838425 + - 0.8132146081 + - -1.076975472 + - - -0.7075968416 + - -1.4918494417 + - -1.2118497626 + - - -1.5228586869 + - -1.8987151324 + - 0.2997095647 + - - 0.2264239659 + - -2.0578045795 + - 0.1763163097 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index d7803b491d..29bb9d89c3 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -140,6 +140,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.58949143867009 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2863435652 + - -0.1987139148 + - 0.0017157833 + - - 6.21e-08 + - 0.5404789787 + - -0.0309462311 + - - -1.286343511 + - -0.1987138533 + - 0.0017158396 + - - 1.3143840552 + - -0.9834823649 + - -0.7624705432 + - - 2.1423417246 + - 0.4568104887 + - -0.1539109413 + - - 1.4356889751 + - -0.7108442837 + - 0.9633796871 + - - -1.197e-07 + - 1.6167248582 + - 0.0710913908 + - - -1.4356847907 + - -0.7108517383 + - 0.9633763408 + - - -2.1423420447 + - 0.4568121324 + - -0.1539017473 + - - -1.3143884974 + - -0.9834763562 + - -0.7624765378 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index 82c63407a2..b7245c6a15 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.902149091577294 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5164881178 + - -1.0255342859 + - 0.0046053434 + - - 1.2190699773 + - -0.262684821 + - -0.0071737836 + - - 0.0028678584 + - -0.9431758131 + - 0.0010600373 + - - -1.2129488004 + - -0.273232206 + - 0.0082717962 + - - -2.5144116087 + - -1.0290051403 + - -0.0058221405 + - - -1.2040259086 + - 1.1203009245 + - 0.0100755153 + - - -0.0058050011 + - 1.8127571418 + - -0.0001913904 + - - 1.2013800755 + - 1.1253983903 + - -0.0099103316 + - - 2.5105722841 + - -1.8241336389 + - -0.7382937184 + - - 2.6883813063 + - -1.4874628498 + - 0.9790622686 + - - 3.360602937 + - -0.3703749079 + - -0.2076374233 + - - 0.0068429641 + - -2.0290240565 + - 0.001822866 + - - -3.2176701562 + - -0.6150602999 + - 0.7176902162 + - - -2.3626018561 + - -2.0816623164 + - 0.2310918568 + - - -2.9864763277 + - -0.9726645183 + - -0.9889553938 + - - -2.1428828653 + - 1.662043951 + - 0.0186450717 + - - -0.008516841 + - 2.8957738964 + - -0.000399627 + - - 2.136060294 + - 1.6736195986 + - -0.0185163933 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index 55af275e7a..9c88e657b2 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.32182473947107 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.945879263 + - -0.1194075613 + - -1.5567e-06 + - - 0.5613148248 + - 0.5151289885 + - 4.0046e-06 + - - -0.5613116578 + - -0.5151205554 + - 3.9178e-06 + - - -1.9458818856 + - 0.1194023408 + - -1.1966e-06 + - - 2.0865605905 + - -0.7495568927 + - -0.880754388 + - - 2.7343041877 + - 0.6340957458 + - -0.0002173112 + - - 2.0867307159 + - -0.7492337954 + - 0.8809547833 + - - 0.4522877045 + - 1.1639056937 + - 0.8748705083 + - - 0.4522764902 + - 1.16389981 + - -0.8748652357 + - - -0.4522716264 + - -1.1638850566 + - -0.8748700367 + - - -0.4522786377 + - -1.1639037177 + - 0.8748647957 + - - -2.0866798925 + - 0.7493598566 + - 0.880869681 + - - -2.7342936884 + - -0.6341148891 + - -4.33964e-05 + - - -2.0866391106 + - 0.7494139698 + - -0.8808404138 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index 99ed1674f7..c9ba6d29c5 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -173,6 +173,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.59180383116773 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8753501211 + - -0.1337517772 + - 0.0126241147 + - - 0.503685417 + - 0.5246938108 + - -0.0429017894 + - - -0.6359520447 + - -0.4880379577 + - 0.0196763278 + - - -1.9852023964 + - 0.1274084702 + - -0.0051347681 + - - 1.9989750461 + - -0.7034378485 + - 0.9361150866 + - - 2.0112281706 + - -0.8250899767 + - -0.8217103721 + - - 2.6765213144 + - 0.6044465026 + - -0.0332928815 + - - 0.3969388347 + - 1.2303649686 + - 0.7862026317 + - - 0.4092971697 + - 1.1118300023 + - -0.9603531859 + - - -0.5358125765 + - -1.2058688351 + - -0.8041205449 + - - -0.5169583746 + - -1.095256574 + - 0.9315773486 + - - -2.8676203273 + - -0.4720803247 + - -0.1750848817 + - - -2.1198558393 + - 1.1732168093 + - 0.2350834893 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index dbc9c38b5f..b454b1be03 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -282,6 +282,135 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.85916978374237 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.809127766 + - -0.3543903693 + - -1.73458e-05 + - - 2.5448726791 + - 0.495200219 + - -0.0004597797 + - - 1.2721336199 + - -0.3420051788 + - 0.0003172313 + - - -1.008e-07 + - 0.4951470219 + - 0.0002560748 + - - -1.2721350632 + - -0.3420029882 + - 9.30191e-05 + - - -2.5448743635 + - 0.4952025638 + - 0.0002396344 + - - -3.8091269307 + - -0.3543917604 + - -0.0003571362 + - - 3.8463668985 + - -0.9979038525 + - 0.8815118104 + - - 3.8456145251 + - -0.9999086278 + - -0.8801119319 + - - 4.7087539445 + - 0.2621550295 + - -0.0011046231 + - - 2.5421709861 + - 1.153378448 + - 0.8739777173 + - - 2.5418950188 + - 1.152060876 + - -0.8758868423 + - - 1.2728665622 + - -1.0013671021 + - -0.8750394931 + - - 1.2733365249 + - -1.0005563545 + - 0.8762828225 + - - 6.87925e-05 + - 1.1538965598 + - -0.8754519374 + - - -6.49644e-05 + - 1.1538327948 + - 0.8760100669 + - - -1.2731170754 + - -1.0011546949 + - 0.8756073863 + - - -1.273084877 + - -1.0007647468 + - -0.8757149441 + - - -2.5421874427 + - 1.1523444634 + - 0.8754557726 + - - -2.5418788343 + - 1.1530993734 + - -0.8744093728 + - - -3.8458214254 + - -0.9985109456 + - -0.8814672108 + - - -3.8461468777 + - -0.9993065193 + - 0.8801570286 + - - -4.7087573963 + - 0.2621482503 + - -0.000246437 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index d577e3ba47..ee3fef211c 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -249,6 +249,120 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.003395715871015 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.1955477999 + - -0.2083404981 + - -0.0001215986 + - - 1.8750168132 + - 0.5509055346 + - -5.37103e-05 + - - 0.6637683429 + - -0.3729388396 + - 0.000181178 + - - -0.6637739314 + - 0.3730078267 + - 0.0002246244 + - - -1.8749872816 + - -0.550883958 + - -2.99311e-05 + - - -3.1955690337 + - 0.2082708596 + - -0.0001410833 + - - 4.0499066203 + - 0.4695081734 + - -0.0007036947 + - - 3.2772529329 + - -0.8490850502 + - -0.880688869 + - - 3.2778293489 + - -0.8483026542 + - 0.8809594984 + - - 1.8263921218 + - 1.2065434371 + - -0.8750444335 + - - 1.8266088529 + - 1.2067778849 + - 0.8747731932 + - - 0.71074179 + - -1.0303161045 + - -0.8754464317 + - - 0.7109178612 + - -1.030181554 + - 0.8758992914 + - - -0.7107875656 + - 1.0304404994 + - -0.8753590055 + - - -0.7109102367 + - 1.0301879955 + - 0.8759899785 + - - -1.8265589175 + - -1.2067446069 + - 0.8748047586 + - - -1.8263018365 + - -1.2065315036 + - -0.8750104565 + - - -3.2773431637 + - 0.8489295151 + - -0.8807641873 + - - -3.2778953987 + - 0.8483013347 + - 0.8808861239 + - - -4.0498686646 + - -0.4696529174 + - -0.0006526409 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index bc544220b1..e945ab83c6 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -315,6 +315,150 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.73783009981853 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.458593447 + - -0.2568920731 + - -0.0002872257 + - - 3.1621170182 + - 0.5427116901 + - -0.0002163277 + - - 1.9230270194 + - -0.3434475528 + - 0.0002172689 + - - 0.6191612573 + - 0.4433728154 + - 0.0003346967 + - - -0.619150858 + - -0.4432544033 + - 0.0002886118 + - - -1.923045819 + - 0.343516493 + - 0.0002682798 + - - -3.1620747621 + - -0.5427297408 + - -0.0001640554 + - - -4.4586236991 + - 0.2567543967 + - -0.0003320426 + - - 5.3334864393 + - 0.3942469978 + - -0.0008785279 + - - 4.5203494504 + - -0.8998815198 + - -0.8808355767 + - - 4.5209534771 + - -0.8990961295 + - 0.8807906456 + - - 3.1335209207 + - 1.1994200492 + - -0.8752889069 + - - 3.133873542 + - 1.1998487529 + - 0.8745456707 + - - 1.9498566512 + - -1.0017562806 + - 0.8759755536 + - - 1.9494927513 + - -1.0020448877 + - -0.8753358095 + - - 0.5932538497 + - 1.1016499382 + - -0.8753312939 + - - 0.5933173756 + - 1.1015366448 + - 0.8760864862 + - - -0.593237144 + - -1.1014291241 + - -0.8754545143 + - - -0.5932846011 + - -1.1015245807 + - 0.8759601605 + - - -1.9495824685 + - 1.0021580325 + - -0.8752491605 + - - -1.9498798259 + - 1.0017737342 + - 0.876064833 + - - -3.1338057129 + - -1.1998162114 + - 0.8746350468 + - - -3.1333882013 + - -1.199486479 + - -0.8751978367 + - - -4.5204396388 + - 0.899632836 + - -0.8809570355 + - - -4.5210595859 + - 0.8990545861 + - 0.8806704098 + - - -5.3334489015 + - -0.3944761107 + - -0.0008553788 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index 6094432a9a..e9b8c9e1c7 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.125640282572405 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5370428903 + - -0.325406859 + - -5.6777e-05 + - - 1.2728706781 + - 0.5243570071 + - 7.17869e-05 + - - -2.379e-07 + - -0.3123760747 + - 6.29674e-05 + - - -1.2728708994 + - 0.5243574524 + - -6.38232e-05 + - - -2.53704286 + - -0.3254068562 + - 1.0665e-06 + - - 3.4366908575 + - 0.291085732 + - -9.26699e-05 + - - 2.5737988958 + - -0.9698548715 + - -0.8809029232 + - - 2.5739334443 + - -0.9699524154 + - 0.8807123559 + - - 1.2702337511 + - 1.1819268473 + - -0.874822122 + - - 1.2703170907 + - 1.181794692 + - 0.8750644118 + - - -4.32143e-05 + - -0.9715288961 + - 0.8757172581 + - - 4.30457e-05 + - -0.9716179143 + - -0.8755244109 + - - -1.2703040566 + - 1.181970913 + - 0.874796905 + - - -1.2702457829 + - 1.181751387 + - -0.8750896738 + - - -2.5737330135 + - -0.9701570493 + - -0.8806268662 + - - -2.5739966794 + - -0.9696506562 + - 0.8809881478 + - - -3.4366917652 + - 0.2910842149 + - -0.0003117366 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index 8308771d58..e1bb39e429 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -260,6 +260,125 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.102054010784837 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.7091137553 + - 0.0007738227 + - -0.24002419 + - - -2.2212682886 + - -0.0022402004 + - -0.5633067178 + - - -1.3521965561 + - 0.0008982897 + - 0.6960529838 + - - 0.1191767774 + - 0.0003716889 + - 0.3773374113 + - - 0.8097084519 + - -1.1953455856 + - 0.203270167 + - - 2.1554122854 + - -1.1988705488 + - -0.1342479122 + - - 2.8329144843 + - -0.0002116532 + - -0.3054865838 + - - 2.1556470096 + - 1.1987305419 + - -0.1352097179 + - - 0.8100014259 + - 1.1957497115 + - 0.2025147778 + - - -4.3157795925 + - 0.0006604139 + - -1.1460851022 + - - -3.9839722675 + - -0.8787861354 + - 0.3460238295 + - - -3.9806120726 + - 0.8830624386 + - 0.3434527902 + - - -1.9664849306 + - 0.8699798624 + - -1.1718318573 + - - -1.9685578367 + - -0.878914131 + - -1.166098443 + - - -1.5982351647 + - 0.8800663853 + - 1.2982542974 + - - -1.5980150424 + - -0.8750320338 + - 1.3031860619 + - - 0.2857292425 + - -2.1350603275 + - 0.3397344579 + - - 2.6770205147 + - -2.13915946 + - -0.2610772796 + - - 3.8834107005 + - -0.0004275204 + - -0.5666445049 + - - 2.6774864666 + - 2.1387999759 + - -0.2628369116 + - - 0.2863189758 + - 2.1356741323 + - 0.3385213516 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 602c66ca8a..2be31ace0a 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.84870346693139 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2469921238 + - 1.387823997 + - -0.591766134 + - - 2.73617e-05 + - -7.78839e-05 + - 8.46728e-05 + - - -0.7396663587 + - -0.8650663025 + - -1.0207885584 + - - 1.3389918129 + - -0.6521328801 + - 0.3459339738 + - - -0.8463410271 + - 0.1293787171 + - 1.2666648467 + - - -0.6958539999 + - 1.8770009585 + - -0.8465209212 + - - 0.7771754752 + - 2.026347611 + - 0.1185321484 + - - 0.849337898 + - 1.3228975786 + - -1.5007378958 + - - -0.9300067372 + - -1.8638964574 + - -0.6215498819 + - - -1.7010509884 + - -0.4192626247 + - -1.2858687382 + - - -0.1545165969 + - -0.974047645 + - -1.9366917778 + - - 1.1902424042 + - -1.6479771095 + - 0.7697064132 + - - 1.9645903586 + - -0.7547538825 + - -0.5436598184 + - - 1.8876732034 + - -0.0532681799 + - 1.0764046772 + - - -1.8092412114 + - 0.5956115731 + - 1.0459908224 + - - -1.0399850934 + - -0.8505357419 + - 1.708927204 + - - -0.338388188 + - 0.7423300336 + - 2.0146949624 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index b84abdfc91..ef576dd01d 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 112.590297051689 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7011717253 + - -1.0487884765 + - 0.0 + - - -1.45544043 + - 0.1311546295 + - 0.0 + - - -0.618094957 + - 1.2284270584 + - 0.0 + - - 0.618087528 + - 1.2284178303 + - 0.0 + - - 1.4554441441 + - 0.131154406 + - 0.0 + - - 0.7011750209 + - -1.0487841112 + - 0.0 + - - -1.2219527698 + - -1.9987508846 + - 0.0 + - - -2.5354902031 + - 0.1339871747 + - 0.0 + - - 2.5354922367 + - 0.1340198521 + - 0.0 + - - 1.2219532511 + - -1.9987441611 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index 348b1dbfd8..61619c06f7 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -173,6 +173,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.917100613030794 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9282350909 + - -0.1646306775 + - -0.0315783047 + - - 0.5616604805 + - 0.5068331443 + - 0.0362700298 + - - -0.574790355 + - -0.4490314527 + - 0.0109647041 + - - -1.9745322129 + - 0.0420158384 + - -0.02569173 + - - 2.0308171757 + - -0.7439755812 + - -0.95048316 + - - 2.0663935581 + - -0.8471641665 + - 0.8088273866 + - - 2.7348077534 + - 0.5682666109 + - -0.0035060782 + - - 0.4557560459 + - 1.2225942847 + - -0.7905093628 + - - 0.5038128202 + - 1.126489552 + - 0.9451515987 + - - -0.3764963465 + - -1.5048774147 + - 0.1458197629 + - - -2.6915390235 + - -0.7676188459 + - -0.1553700459 + - - -2.2425110191 + - 0.5733411431 + - 0.8986819102 + - - -2.1244789852 + - 0.761823303 + - -0.8384002067 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index f63579a11a..640ede3739 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -173,6 +173,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.27689681825295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6964099293 + - 1.3030824096 + - -0.0155227676 + - - 0.0003292049 + - 1.34393e-05 + - 0.1590986915 + - - 1.4771993735 + - -0.0487355014 + - -0.0155610517 + - - -0.7808182759 + - -1.254336954 + - -0.0155169454 + - - -1.6923546524 + - 1.2918425177 + - 0.4323452953 + - - -0.1296282992 + - 2.126535244 + - 0.4238394599 + - - -0.833479261 + - 1.5484365969 + - -1.0813880933 + - - 1.7588072198 + - -0.0567460534 + - -1.0812841714 + - - 1.9658983665 + - 0.8204928544 + - 0.4295790801 + - - 1.906654706 + - -0.9498548987 + - 0.4270504829 + - - -1.7706360285 + - -1.1807853322 + - 0.4400841389 + - - -0.9415377815 + - -1.4852875799 + - -1.0813118414 + - - -0.2655265086 + - -2.1147737102 + - 0.4160980882 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index 371f5e52cf..86116e40b1 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.3909123042991698 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9518210188 + - -0.0782432585 + - 3.0324e-05 + - - 0.5316941586 + - 0.3956457286 + - -6.66705e-05 + - - -0.5316896242 + - -0.3956274527 + - -5.97892e-05 + - - -1.9518243738 + - 0.0782341778 + - 3.22215e-05 + - - 2.0030571038 + - -1.1674792225 + - -0.0011566085 + - - 2.4894947722 + - 0.2873970374 + - 0.8777395885 + - - 2.4903173844 + - 0.2893737366 + - -0.8763365972 + - - 0.3778088165 + - 1.4729179276 + - -4.06378e-05 + - - -0.3777942127 + - -1.4728984395 + - -4.34668e-05 + - - -2.4901870164 + - -0.2890817704 + - -0.8765450334 + - - -2.4896049588 + - -0.2877529067 + - 0.8775297991 + - - -2.0030989648 + - 1.1674684664 + - -0.0007635589 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: From c97d45a0f39bbf3a8db176ea00496eedfc71c16d Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Wed, 27 May 2020 17:45:17 -0400 Subject: [PATCH 11/75] Add wB97M-V/def2-TZVP calculations --- input/reference_sets/main/(E)-Diazene.yml | 34 +++++ .../main/(Methylamino)methyl.yml | 59 +++++++ .../main/(Methylthio)cyclopentane.yml | 109 +++++++++++++ .../main/(Methylthio)ethane.yml | 74 +++++++++ .../reference_sets/main/(R)-(-)-2-Butanol.yml | 89 +++++++++++ input/reference_sets/main/(Z)-2-Pentene.yml | 89 +++++++++++ .../main/1-(Methylthio)butane.yml | 104 +++++++++++++ input/reference_sets/main/1-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/1-Butene.yml | 74 +++++++++ input/reference_sets/main/1-Butyne.yml | 64 ++++++++ input/reference_sets/main/1-Hydroxyethyl.yml | 54 +++++++ .../main/1-Methyl-1H-Pyrrole.yml | 79 ++++++++++ .../main/1-Methylcyclopentene.yml | 94 ++++++++++++ input/reference_sets/main/1-Methylethenyl.yml | 54 +++++++ input/reference_sets/main/1-Pentanethiol.yml | 104 +++++++++++++ input/reference_sets/main/1-Pentanol.yml | 104 +++++++++++++ input/reference_sets/main/1-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/1-Propanol.yml | 74 +++++++++ input/reference_sets/main/1-Propenyl.yml | 54 +++++++ .../reference_sets/main/1-Propynyl anion.yml | 44 ++++++ input/reference_sets/main/1-Propynyl.yml | 44 ++++++ .../reference_sets/main/11-Dichloroethane.yml | 54 +++++++ .../reference_sets/main/11-Dichloroethene.yml | 44 ++++++ .../reference_sets/main/11-Difluoroethane.yml | 54 +++++++ .../reference_sets/main/11-Difluoroethene.yml | 44 ++++++ .../main/11-Dimethoxyethane.yml | 94 ++++++++++++ .../main/111-Trichloroethane.yml | 54 +++++++ input/reference_sets/main/12-Butadiene.yml | 64 ++++++++ .../reference_sets/main/12-Butanediamine.yml | 104 +++++++++++++ .../reference_sets/main/12-Diaminopropane.yml | 89 +++++++++++ .../reference_sets/main/12-Dichloroethane.yml | 54 +++++++ .../main/12-Difluoroacetylene.yml | 34 +++++ .../reference_sets/main/12-Difluoroethane.yml | 54 +++++++ .../main/12-Dimethoxyethane.yml | 94 ++++++++++++ .../reference_sets/main/12-Ethanedithiol.yml | 64 ++++++++ .../main/12-Propadienyl anion.yml | 44 ++++++ .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 64 ++++++++ input/reference_sets/main/13-Butadiyne.yml | 44 ++++++ .../main/13-Dithiane-2-thione.yml | 64 ++++++++ .../reference_sets/main/13-Propanedithiol.yml | 79 ++++++++++ input/reference_sets/main/135-Triazine.yml | 59 +++++++ input/reference_sets/main/135-Trioxane.yml | 74 +++++++++ .../reference_sets/main/14-Butanedithiol.yml | 94 ++++++++++++ .../main/14-Difluorobenzene.yml | 74 +++++++++ input/reference_sets/main/14-Dioxane.yml | 84 ++++++++++ input/reference_sets/main/15-Hexadiene.yml | 94 ++++++++++++ input/reference_sets/main/1H-124-Triazole.yml | 54 +++++++ input/reference_sets/main/1H-Imidazole.yml | 59 +++++++ input/reference_sets/main/1H-Pyrazole.yml | 59 +++++++ .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Bromoethanol.yml | 59 +++++++ input/reference_sets/main/2-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/2-Butyne.yml | 64 ++++++++ .../reference_sets/main/2-Butynedinitrile.yml | 44 ++++++ input/reference_sets/main/2-Chlorobutane.yml | 84 ++++++++++ input/reference_sets/main/2-Chloroethanol.yml | 59 +++++++ input/reference_sets/main/2-Hydroxyethyl.yml | 54 +++++++ .../reference_sets/main/2-Methoxypropane.yml | 89 +++++++++++ .../main/2-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-1-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-1-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 104 +++++++++++++ .../main/2-Methyl-2-(methylthio)propane.yml | 104 +++++++++++++ .../main/2-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-2-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-2-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-2H-tetrazole.yml | 64 ++++++++ .../main/2-Methylpropanamide.yml | 89 +++++++++++ .../reference_sets/main/2-Methylthiophene.yml | 74 +++++++++ input/reference_sets/main/2-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/2-Propanol.yml | 74 +++++++++ input/reference_sets/main/2-Propynyl.yml | 44 ++++++ input/reference_sets/main/2-Propynylidyne.yml | 34 +++++ .../main/22-Dimethyl-1-propanethiol.yml | 104 +++++++++++++ input/reference_sets/main/23-Butanedione.yml | 74 +++++++++ .../main/23-Dihydrothiophene.yml | 69 +++++++++ .../reference_sets/main/23-Dimethylbutane.yml | 114 ++++++++++++++ .../main/25-Dihydrothiophene.yml | 69 +++++++++ .../main/3-Ethylsulphinyl-1-propene.yml | 99 ++++++++++++ .../main/3-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanone.yml | 94 ++++++++++++ .../main/3-Methylenepentane.yml | 104 +++++++++++++ .../reference_sets/main/3-Methylisoxazole.yml | 69 +++++++++ .../reference_sets/main/3-Methylthiophene.yml | 74 +++++++++ .../main/34-Dihydro-2H-pyran.yml | 84 ++++++++++ .../main/4-Methylene-2-oxetanone.yml | 64 ++++++++ .../reference_sets/main/4-Methylthiazole.yml | 69 +++++++++ .../main/4-Thiazolecarbonitrile.yml | 59 +++++++ .../main/45-Dihydro-2-methyl-oxazole.yml | 79 ++++++++++ .../reference_sets/main/5-Methylisoxazole.yml | 69 +++++++++ input/reference_sets/main/Acetaldehyde.yml | 49 ++++++ input/reference_sets/main/Acetaldoxime.yml | 59 +++++++ input/reference_sets/main/Acetic acid.yml | 54 +++++++ input/reference_sets/main/Acetone.yml | 64 ++++++++ input/reference_sets/main/Acetonyl.yml | 59 +++++++ input/reference_sets/main/Acetyl chloride.yml | 49 ++++++ input/reference_sets/main/Acetyl.yml | 44 ++++++ input/reference_sets/main/Acetylene.yml | 34 +++++ input/reference_sets/main/Adamantane.yml | 144 ++++++++++++++++++ input/reference_sets/main/Allene.yml | 49 ++++++ input/reference_sets/main/Allyl.yml | 54 +++++++ input/reference_sets/main/Amidogen.yml | 29 ++++ input/reference_sets/main/Aminomethyl.yml | 44 ++++++ input/reference_sets/main/Aminomethylium.yml | 44 ++++++ input/reference_sets/main/Ammonia.yml | 34 +++++ input/reference_sets/main/Ammonium.yml | 39 +++++ input/reference_sets/main/Aniline.yml | 84 ++++++++++ input/reference_sets/main/Anisole.yml | 94 ++++++++++++ input/reference_sets/main/Azanide.yml | 29 ++++ input/reference_sets/main/Benzaldehyde.yml | 84 ++++++++++ input/reference_sets/main/Benzene.yml | 74 +++++++++ input/reference_sets/main/Benzenethiol.yml | 79 ++++++++++ input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 84 ++++++++++ .../main/Bicyclo1.1.0butane.yml | 64 ++++++++ .../main/Bromine monochloride.yml | 24 +++ .../main/Bromine monofluoride.yml | 24 +++ .../reference_sets/main/Bromine monoxide.yml | 24 +++ .../main/Bromodifluoromethane.yml | 39 +++++ .../main/Bromotrichloromethane.yml | 39 +++++ .../main/Bromotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Butanamide.yml | 89 +++++++++++ input/reference_sets/main/Carbon dioxide.yml | 29 ++++ .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 24 +++ input/reference_sets/main/Carbonic acid.yml | 44 ++++++ .../main/Carbonoxidesulfide.yml | 29 ++++ .../reference_sets/main/Chlorine fluoride.yml | 24 +++ .../reference_sets/main/Chlorine monoxide.yml | 24 +++ .../main/Chloro hypochlorite.yml | 29 ++++ input/reference_sets/main/Chloroacetylene.yml | 34 +++++ input/reference_sets/main/Chlorobenzene.yml | 74 +++++++++ .../reference_sets/main/Chlorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Chloroethane.yml | 54 +++++++ input/reference_sets/main/Chloroform.yml | 39 +++++ input/reference_sets/main/Chloroformyl.yml | 29 ++++ input/reference_sets/main/Chloromethane.yml | 39 +++++ input/reference_sets/main/Chloromethyl.yml | 34 +++++ input/reference_sets/main/Chloromethylene.yml | 29 ++++ .../main/Chlorooxy hypochlorite.yml | 34 +++++ .../main/Chlorotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Cyanato.yml | 29 ++++ input/reference_sets/main/Cyanic acid.yml | 34 +++++ input/reference_sets/main/Cyanic fluoride.yml | 29 ++++ input/reference_sets/main/Cyanide.yml | 24 +++ .../reference_sets/main/Cyanogen chloride.yml | 29 ++++ input/reference_sets/main/Cyanogen.yml | 34 +++++ input/reference_sets/main/Cyclobutane.yml | 74 +++++++++ input/reference_sets/main/Cyclobutene.yml | 64 ++++++++ input/reference_sets/main/Cyclobutylamine.yml | 84 ++++++++++ input/reference_sets/main/Cyclohexane.yml | 104 +++++++++++++ input/reference_sets/main/Cyclohexanone.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentadiene.yml | 69 +++++++++ .../reference_sets/main/Cyclopentanamine.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentane.yml | 89 +++++++++++ .../reference_sets/main/Cyclopentanethiol.yml | 94 ++++++++++++ input/reference_sets/main/Cyclopentene.yml | 79 ++++++++++ .../reference_sets/main/Cycloprop-1-enyl.yml | 44 ++++++ .../reference_sets/main/Cycloprop-2-enyl.yml | 44 ++++++ input/reference_sets/main/Cyclopropane.yml | 59 +++++++ .../main/Cyclopropanecarbonitrile.yml | 64 ++++++++ input/reference_sets/main/Cyclopropene.yml | 49 ++++++ .../main/Cyclopropenylidene.yml | 39 +++++ input/reference_sets/main/Diazenyl.yml | 29 ++++ input/reference_sets/main/Diazynium.yml | 29 ++++ input/reference_sets/main/Dibromine.yml | 24 +++ input/reference_sets/main/Dibromophosgene.yml | 34 +++++ input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 34 +++++ input/reference_sets/main/Dichloromethane.yml | 39 +++++ input/reference_sets/main/Dichloromethyl.yml | 34 +++++ .../reference_sets/main/Dichloromethylene.yml | 29 ++++ .../reference_sets/main/Diethyl sulfoxide.yml | 94 ++++++++++++ .../main/Diethylhydroxylamine.yml | 99 ++++++++++++ input/reference_sets/main/Difluorine.yml | 24 +++ .../main/Difluorodichloromethane.yml | 39 +++++ .../reference_sets/main/Difluorodioxidane.yml | 34 +++++ .../reference_sets/main/Difluoromethylene.yml | 29 ++++ .../reference_sets/main/Difluorophosgene.yml | 34 +++++ .../main/Dihydro-2-(3H)-thiophenone.yml | 74 +++++++++ .../main/Dihydro-3-(2H)-thiophenone.yml | 74 +++++++++ input/reference_sets/main/Dihydrogen.yml | 24 +++ .../reference_sets/main/Dimethoxymethane.yml | 79 ++++++++++ .../main/Dimethyl disulfide.yml | 64 ++++++++ .../main/Dimethyl ester sulfurous acid.yml | 74 +++++++++ input/reference_sets/main/Dimethyl ether.yml | 59 +++++++ .../reference_sets/main/Dimethyl sulfate.yml | 79 ++++++++++ .../reference_sets/main/Dimethyl sulfide.yml | 59 +++++++ .../main/Dimethyl sulfoxide.yml | 64 ++++++++ input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen dioxide.yml | 34 +++++ .../main/Dinitrogen pentoxide.yml | 49 ++++++ .../main/Dinitrogen tetraoxide.yml | 44 ++++++ .../main/Dinitrogen trioxide.yml | 39 +++++ input/reference_sets/main/Dinitrogen.yml | 24 +++ input/reference_sets/main/Dioxidanide.yml | 29 ++++ input/reference_sets/main/Dioxidanyl.yml | 29 ++++ input/reference_sets/main/Dioxirane.yml | 39 +++++ input/reference_sets/main/Dioxygen.yml | 24 +++ input/reference_sets/main/Dioxymethyl.yml | 39 +++++ .../reference_sets/main/Disulfur monoxide.yml | 29 ++++ input/reference_sets/main/Disulfur.yml | 24 +++ input/reference_sets/main/Ethane.yml | 54 +++++++ .../reference_sets/main/Ethanedithioamide.yml | 64 ++++++++ input/reference_sets/main/Ethanethiol.yml | 59 +++++++ input/reference_sets/main/Ethanol.yml | 59 +++++++ input/reference_sets/main/Ethenol.yml | 49 ++++++ input/reference_sets/main/Ethoxide.yml | 54 +++++++ input/reference_sets/main/Ethoxy.yml | 54 +++++++ .../main/Ethoxyacetonitrile.yml | 79 ++++++++++ input/reference_sets/main/Ethoxyethene.yml | 79 ++++++++++ input/reference_sets/main/Ethyl acetate.yml | 84 ++++++++++ input/reference_sets/main/Ethyl bromide.yml | 54 +++++++ .../main/Ethyl methyl sulfite.yml | 89 +++++++++++ .../main/Ethyl propyl sulfide.yml | 104 +++++++++++++ input/reference_sets/main/Ethyl.yml | 49 ++++++ input/reference_sets/main/Ethylbenzene.yml | 104 +++++++++++++ .../reference_sets/main/Ethylcyclobutane.yml | 104 +++++++++++++ input/reference_sets/main/Ethylene glycol.yml | 64 ++++++++ input/reference_sets/main/Ethylene.yml | 44 ++++++ input/reference_sets/main/Ethylenediamine.yml | 74 +++++++++ input/reference_sets/main/Ethylidene.yml | 44 ++++++ input/reference_sets/main/Ethylidyne.yml | 39 +++++ input/reference_sets/main/Ethynol anion.yml | 34 +++++ input/reference_sets/main/Fluoroacetylene.yml | 34 +++++ input/reference_sets/main/Fluorobenzene.yml | 74 +++++++++ .../reference_sets/main/Fluorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Fluoroethane.yml | 54 +++++++ input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 29 ++++ input/reference_sets/main/Fluoromethylene.yml | 29 ++++ .../reference_sets/main/Fluoromethylidyne.yml | 24 +++ input/reference_sets/main/Fluorooxidanyl.yml | 24 +++ .../main/Formaldehyde cation.yml | 34 +++++ input/reference_sets/main/Formaldehyde.yml | 34 +++++ input/reference_sets/main/Formate.yml | 34 +++++ input/reference_sets/main/Formic acid.yml | 39 +++++ input/reference_sets/main/Formyl anion.yml | 29 ++++ input/reference_sets/main/Formyl chloride.yml | 34 +++++ input/reference_sets/main/Formyl fluoride.yml | 34 +++++ input/reference_sets/main/Formyl.yml | 29 ++++ input/reference_sets/main/Formyloxidanyl.yml | 34 +++++ input/reference_sets/main/Fulminic acid.yml | 34 +++++ input/reference_sets/main/Fulvene.yml | 74 +++++++++ input/reference_sets/main/Furan.yml | 59 +++++++ input/reference_sets/main/Glyoxal.yml | 44 ++++++ input/reference_sets/main/Hydrazine.yml | 44 ++++++ .../main/Hydrazinecarbothioamide.yml | 64 ++++++++ input/reference_sets/main/Hydrazino.yml | 39 +++++ input/reference_sets/main/Hydrazoic acid.yml | 34 +++++ .../reference_sets/main/Hydrogen bromide.yml | 24 +++ .../reference_sets/main/Hydrogen chloride.yml | 24 +++ .../reference_sets/main/Hydrogen cyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen fluoride.yml | 24 +++ .../main/Hydrogen isocyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen peroxide.yml | 34 +++++ .../reference_sets/main/Hydrogen sulfide.yml | 29 ++++ input/reference_sets/main/Hydroxide.yml | 24 +++ input/reference_sets/main/Hydroxyformyl.yml | 34 +++++ input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 39 +++++ input/reference_sets/main/Hydroxymethyl.yml | 39 +++++ .../reference_sets/main/Hydroxymethylene.yml | 34 +++++ .../reference_sets/main/Hydroxymethylium.yml | 39 +++++ .../main/Hydroxyoxomethylium.yml | 34 +++++ input/reference_sets/main/Hypobromite.yml | 24 +++ .../reference_sets/main/Hypobromous acid.yml | 29 ++++ .../reference_sets/main/Hypochlorous acid.yml | 29 ++++ .../reference_sets/main/Hypoflorous acid.yml | 29 ++++ input/reference_sets/main/Hypofluorite.yml | 24 +++ input/reference_sets/main/Imidogen.yml | 24 +++ input/reference_sets/main/Iminomethyl.yml | 34 +++++ input/reference_sets/main/Isobutene.yml | 74 +++++++++ input/reference_sets/main/Isocyanic acid.yml | 34 +++++ .../reference_sets/main/Isofulminic acid.yml | 34 +++++ input/reference_sets/main/Isoprene.yml | 79 ++++++++++ input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 49 ++++++ .../main/Metadifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Methane.yml | 39 +++++ input/reference_sets/main/Methanethiol.yml | 44 ++++++ input/reference_sets/main/Methanide.yml | 34 +++++ input/reference_sets/main/Methanimine.yml | 39 +++++ input/reference_sets/main/Methanol.yml | 44 ++++++ input/reference_sets/main/Methoxide.yml | 39 +++++ input/reference_sets/main/Methoxy.yml | 39 +++++ .../main/Methoxyacetonitrile.yml | 64 ++++++++ input/reference_sets/main/Methyl bromide.yml | 39 +++++ input/reference_sets/main/Methyl fluoride.yml | 39 +++++ input/reference_sets/main/Methyl formate.yml | 54 +++++++ .../main/Methyl hydroperoxide.yml | 49 ++++++ input/reference_sets/main/Methyl nitrate.yml | 54 +++++++ input/reference_sets/main/Methyl nitrite.yml | 49 ++++++ .../main/Methyl propyl ether.yml | 89 +++++++++++ input/reference_sets/main/Methyl.yml | 34 +++++ .../main/Methylamidogen anion.yml | 44 ++++++ input/reference_sets/main/Methylamidogen.yml | 44 ++++++ input/reference_sets/main/Methylamine.yml | 49 ++++++ .../main/Methylcyclopentane.yml | 104 +++++++++++++ .../main/Methylene fluoride.yml | 39 +++++ input/reference_sets/main/Methylene.yml | 29 ++++ .../main/Methyleneamidogen anion.yml | 34 +++++ .../reference_sets/main/Methyleneamidogen.yml | 34 +++++ input/reference_sets/main/Methylidyne.yml | 24 +++ input/reference_sets/main/Methylium.yml | 34 +++++ .../main/Methylperoxy anion.yml | 44 ++++++ input/reference_sets/main/Methylperoxy.yml | 44 ++++++ input/reference_sets/main/Methylthiirane.yml | 64 ++++++++ input/reference_sets/main/Nitrate.yml | 34 +++++ input/reference_sets/main/Nitric acid.yml | 39 +++++ input/reference_sets/main/Nitric oxide.yml | 24 +++ input/reference_sets/main/Nitrilomethyl.yml | 24 +++ input/reference_sets/main/Nitrite.yml | 29 ++++ input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 29 ++++ input/reference_sets/main/Nitromethane.yml | 49 ++++++ input/reference_sets/main/Nitronium.yml | 29 ++++ input/reference_sets/main/Nitrooxidanyl.yml | 34 +++++ .../reference_sets/main/Nitrosyl chloride.yml | 29 ++++ .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 34 +++++ input/reference_sets/main/Nitrous oxide.yml | 29 ++++ input/reference_sets/main/Nitroxyl.yml | 34 +++++ input/reference_sets/main/Nitryl chloride.yml | 34 +++++ input/reference_sets/main/Octasulfur.yml | 54 +++++++ .../main/Orthodifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Oxetane.yml | 64 ++++++++ input/reference_sets/main/Oxirane.yml | 49 ++++++ input/reference_sets/main/Oxoethenyl.yml | 34 +++++ input/reference_sets/main/Oxomethylium.yml | 29 ++++ input/reference_sets/main/Oxonium.yml | 34 +++++ .../reference_sets/main/Oxygen difluoride.yml | 29 ++++ input/reference_sets/main/Ozone.yml | 29 ++++ .../main/Peroxyhypochlorous acid.yml | 34 +++++ .../main/Peroxynitrous acid.yml | 39 +++++ input/reference_sets/main/Phenide.yml | 69 +++++++++ input/reference_sets/main/Phenol.yml | 79 ++++++++++ input/reference_sets/main/Phenolate.yml | 74 +++++++++ input/reference_sets/main/Phenoxy.yml | 74 +++++++++ input/reference_sets/main/Phenyl.yml | 69 +++++++++ input/reference_sets/main/Phenylethene.yml | 94 ++++++++++++ input/reference_sets/main/Phenylium.yml | 69 +++++++++ input/reference_sets/main/Phosgene.yml | 34 +++++ input/reference_sets/main/Piperidine.yml | 99 ++++++++++++ .../reference_sets/main/Propadienylidene.yml | 39 +++++ input/reference_sets/main/Propanamide.yml | 74 +++++++++ input/reference_sets/main/Propane.yml | 69 +++++++++ input/reference_sets/main/Propene.yml | 59 +++++++ input/reference_sets/main/Propionaldehyde.yml | 64 ++++++++ input/reference_sets/main/Propyl.yml | 64 ++++++++ input/reference_sets/main/Propylene oxide.yml | 64 ++++++++ input/reference_sets/main/Propyne.yml | 49 ++++++ input/reference_sets/main/Propynylidene.yml | 39 +++++ input/reference_sets/main/Pyridine.yml | 69 +++++++++ input/reference_sets/main/Pyrrolidine.yml | 84 ++++++++++ .../main/S-Ethyl thioacetate.yml | 84 ++++++++++ .../main/S-Isopropyl thioacetate.yml | 99 ++++++++++++ input/reference_sets/main/Succinic acid.yml | 84 ++++++++++ input/reference_sets/main/Succinonitrile.yml | 64 ++++++++ input/reference_sets/main/Sulfanyl.yml | 24 +++ .../main/Sulfur Hexafluoride.yml | 49 ++++++ input/reference_sets/main/Sulfur dioxide.yml | 29 ++++ input/reference_sets/main/Sulfur monoxide.yml | 24 +++ input/reference_sets/main/Sulfur trioxide.yml | 34 +++++ input/reference_sets/main/Sulfuric acid.yml | 49 ++++++ .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 39 +++++ .../main/Tetrafluoroethylene.yml | 44 ++++++ .../main/Tetrafluoromethane.yml | 39 +++++ .../main/Tetrahydro-2-methylthiophene.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-pyran.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-thiopyran.yml | 94 ++++++++++++ .../main/Tetrahydro-3-methylthiophene.yml | 94 ++++++++++++ input/reference_sets/main/Tetrahydrofuran.yml | 79 ++++++++++ .../main/Tetrahydrothiophene.yml | 79 ++++++++++ .../main/Tetramethylthiourea.yml | 114 ++++++++++++++ input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thiirane.yml | 49 ++++++ input/reference_sets/main/Thioacetamide.yml | 59 +++++++ input/reference_sets/main/Thiophene.yml | 59 +++++++ input/reference_sets/main/Thiourea.yml | 54 +++++++ input/reference_sets/main/Toluene.yml | 89 +++++++++++ input/reference_sets/main/Trichloromethyl.yml | 34 +++++ input/reference_sets/main/Trifluoromethyl.yml | 34 +++++ input/reference_sets/main/Trimethylamine.yml | 79 ++++++++++ .../reference_sets/main/Trimethylthiirane.yml | 94 ++++++++++++ input/reference_sets/main/Trioxidane.yml | 39 +++++ input/reference_sets/main/Trioxidanyl.yml | 34 +++++ input/reference_sets/main/Vinoxide.yml | 44 ++++++ input/reference_sets/main/Vinoxy.yml | 44 ++++++ input/reference_sets/main/Vinyl anion.yml | 39 +++++ input/reference_sets/main/Vinyl bromide.yml | 44 ++++++ input/reference_sets/main/Vinyl chloride.yml | 44 ++++++ input/reference_sets/main/Vinyl ether.yml | 69 +++++++++ input/reference_sets/main/Vinyl fluoride.yml | 44 ++++++ input/reference_sets/main/Vinyl.yml | 39 +++++ input/reference_sets/main/Vinylidene.yml | 34 +++++ input/reference_sets/main/Water.yml | 29 ++++ .../main/cis-12-Dichloroethene.yml | 44 ++++++ input/reference_sets/main/cyclohexene.yml | 94 ++++++++++++ .../main/gammaButyrolactone.yml | 74 +++++++++ input/reference_sets/main/iso-Butane.yml | 84 ++++++++++ input/reference_sets/main/iso-Butyl.yml | 79 ++++++++++ input/reference_sets/main/iso-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/iso-Propyl.yml | 64 ++++++++ input/reference_sets/main/meta-Xylene.yml | 104 +++++++++++++ input/reference_sets/main/n-Butane.yml | 84 ++++++++++ input/reference_sets/main/n-Butyl.yml | 79 ++++++++++ input/reference_sets/main/n-Heptane.yml | 129 ++++++++++++++++ input/reference_sets/main/n-Hexane.yml | 114 ++++++++++++++ input/reference_sets/main/n-Octane.yml | 144 ++++++++++++++++++ input/reference_sets/main/n-Pentane.yml | 99 ++++++++++++ .../reference_sets/main/n-Propyl benzene.yml | 119 +++++++++++++++ input/reference_sets/main/neo-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/o-Benzyne.yml | 64 ++++++++ input/reference_sets/main/sec-Butyl.yml | 79 ++++++++++ input/reference_sets/main/t-Butyl.yml | 79 ++++++++++ input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 421 files changed, 23979 insertions(+) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 862912c979..7087448e70 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -209,6 +209,40 @@ calculated_data: - N - N - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.15159375859204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1715323602 + - -0.6614383827 + - -0.0 + - - 0.5868374068 + - 0.1886373999 + - 0.0 + - - -0.5868374068 + - -0.1886373999 + - 0.0 + - - -1.1715323602 + - 0.6614383827 + - -0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index 2a742f5d24..8ec7a9d534 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -365,6 +365,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.00847126801354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1830607931 + - -0.1872974376 + - -0.0323381613 + - - -0.0933021208 + - 0.4756312921 + - 0.1302008329 + - - -1.247204914 + - -0.2523492793 + - -0.0771727018 + - - 1.3609753661 + - -0.5229514861 + - -1.0607263537 + - - 1.2159700255 + - -1.0617797556 + - 0.6188721816 + - - 1.9873800108 + - 0.4836405342 + - 0.2654592619 + - - -0.1184476556 + - 1.4169872065 + - -0.2280976518 + - - -2.1821102701 + - 0.2861633221 + - -0.0602766116 + - - -1.2257879055 + - -1.2935985644 + - 0.2104285219 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index e3d601e662..fcb3a96c4a 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -674,6 +674,115 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.50545075588146 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.577114409 + - -0.4956167039 + - 0.0046452684 + - - 1.2423634062 + - 0.6347623913 + - 0.4341968718 + - - 0.0022645949 + - 0.1504057629 + - -0.8039874667 + - - -1.2151546276 + - 1.0640185006 + - -0.6428235025 + - - -2.0038325764 + - 0.4632522754 + - 0.5350015665 + - - -1.5798804683 + - -1.0232650561 + - 0.6115505211 + - - -0.5932078694 + - -1.2341504987 + - -0.5478528312 + - - 2.8682991674 + - -0.3722303476 + - -1.0386385467 + - - 2.3085387726 + - -1.5344676427 + - 0.1902571879 + - - 3.4263308881 + - -0.2403400299 + - 0.6360806491 + - - 0.4625209914 + - 0.2392390703 + - -1.7897083672 + - - -1.8047886248 + - 1.0099221566 + - -1.5612030838 + - - -0.9414677607 + - 2.1082907455 + - -0.4898051438 + - - -3.0780138815 + - 0.5778476265 + - 0.3897499738 + - - -1.7516504669 + - 0.9778274516 + - 1.4621607747 + - - -2.4306900585 + - -1.7004238821 + - 0.5387159963 + - - -1.0889769866 + - -1.2251626298 + - 1.5629729266 + - - -1.1271651734 + - -1.5470009274 + - -1.4505301318 + - - 0.1554278611 + - -1.9975655325 + - -0.3364035181 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index 29c84249c1..2fad9b0923 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.411515505828588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8104371454 + - -0.5543603106 + - 0.259321061 + - - 0.9380298351 + - 0.4402487629 + - -0.489991724 + - - -0.7084798316 + - 0.6783894955 + - 0.2192314733 + - - -1.4396345546 + - -0.929534928 + - -0.1385347034 + - - 1.9326157604 + - -0.2516810093 + - 1.2992864198 + - - 2.7982147292 + - -0.6200183558 + - -0.2013148982 + - - 1.3740202027 + - -1.553445504 + - 0.2475288001 + - - 0.8260375688 + - 0.1545874387 + - -1.5382020875 + - - 1.3915758004 + - 1.4322348758 + - -0.4765900215 + - - -1.39197498 + - -1.147650736 + - -1.2056709747 + - - -0.9622472271 + - -1.7303672003 + - 0.423369332 + - - -2.4855591041 + - -0.8760125823 + - 0.1591220555 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index 0f31cc3bb7..0fc5631bf3 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.67160847345059 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.778805864 + - 0.677534909 + - -0.0006375925 + - - -0.4745316132 + - -0.0307887114 + - -0.3241319652 + - - -0.4680862246 + - -1.3537000605 + - 0.2123539619 + - - 0.7284128949 + - 0.6840858413 + - 0.2641585462 + - - 2.0513987604 + - 0.0300774175 + - -0.1101973376 + - - -1.9096101297 + - 0.7446776599 + - 1.0808636243 + - - -2.6322513707 + - 0.1369423397 + - -0.416254589 + - - -1.7880633948 + - 1.6858833293 + - -0.4180004944 + - - -0.3504120476 + - -0.0816209971 + - -1.4157791741 + - - -1.2167599302 + - -1.8330672159 + - -0.1540469173 + - - 0.6093014427 + - 0.7013472578 + - 1.3517251656 + - - 0.7096246106 + - 1.7229195145 + - -0.0764884034 + - - 2.1913049869 + - 0.0260568381 + - -1.1937364679 + - - 2.8930027365 + - 0.5634881017 + - 0.3326652281 + - - 2.0797078245 + - -1.002483083 + - 0.2350704268 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index edfb2a2094..51d681a9c4 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.3317528386640203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0347162053 + - -0.6880011787 + - 0.0698181142 + - - 1.2929307524 + - 0.610978835 + - 0.1598468775 + - - 0.013740771 + - 0.8334421672 + - -0.1211773123 + - - -1.0111337027 + - -0.1579806399 + - -0.5865778867 + - - -2.1550075345 + - -0.3077723419 + - 0.4170585373 + - - 2.5009080809 + - -0.9288999584 + - 1.0277481372 + - - 1.3941162201 + - -1.5216384409 + - -0.2103118271 + - - 2.8409363602 + - -0.6210849526 + - -0.6644489105 + - - 1.8848273558 + - 1.4580792032 + - 0.4945062849 + - - -0.3592407274 + - 1.8465091161 + - 0.0109463025 + - - -1.4198394378 + - 0.1820223843 + - -1.5432788867 + - - -0.5561289393 + - -1.1304814252 + - -0.7755233228 + - - -2.6309555309 + - 0.6551127078 + - 0.6122988247 + - - -2.9201524585 + - -0.9904883621 + - 0.0456870357 + - - -1.7859498718 + - -0.6931313223 + - 1.3685663822 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index bc54d05cba..a05c775a2f 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.6472355554392 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0167825684 + - -0.6067389879 + - 0.1497942522 + - - 1.7263374038 + - 0.140191123 + - 0.4608178635 + - - 0.8488963787 + - 0.3174043115 + - -0.7712526963 + - - -0.4513623626 + - 1.0666853983 + - -0.5041327087 + - - -1.6039842585 + - 0.247096434 + - 0.6264858718 + - - -2.0897592811 + - -1.1573681813 + - -0.3928352395 + - - 3.6337845552 + - -0.7272910201 + - 1.0407295949 + - - 3.61026082 + - -0.0753926303 + - -0.597364944 + - - 2.8052289717 + - -1.602767396 + - -0.245445505 + - - 1.9600309546 + - 1.1254053446 + - 0.8774992718 + - - 1.161853329 + - -0.3914085429 + - 1.2297474857 + - - 1.4064577848 + - 0.8677871946 + - -1.5370195448 + - - 0.627733084 + - -0.6616529915 + - -1.2076401099 + - - -0.2402862898 + - 2.0310405305 + - -0.0361648093 + - - -0.9791445652 + - 1.2720379432 + - -1.4378477686 + - - -2.4885335463 + - -0.8211946937 + - -1.3502193643 + - - -1.2637461977 + - -1.8467101107 + - -0.5601961457 + - - -2.8752590071 + - -1.684438553 + - 0.1457990634 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index 7a482f8d6b..e5dde0cecd 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.711499156496124 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3431983318 + - -0.2042755022 + - 0.0788937464 + - - 0.7512318974 + - 0.6590242434 + - -0.0472427688 + - - -0.4599361476 + - -0.2567689049 + - 0.0272381946 + - - -1.7758166722 + - 0.5109592232 + - -0.0386060119 + - - -2.9883812038 + - -0.4087017116 + - 0.029506467 + - - 2.2086585281 + - -0.934774777 + - -1.0364683704 + - - 0.7357681361 + - 1.2556718914 + - -0.9598278862 + - - 0.7510174128 + - 1.3588077463 + - 0.7908478743 + - - -0.4178337121 + - -0.9786212772 + - -0.7948519255 + - - -0.4122042847 + - -0.8400177589 + - 0.9507750672 + - - -1.8084049638 + - 1.0963986989 + - -0.9626103337 + - - -1.8137932545 + - 1.2330210296 + - 0.7827829461 + - - -2.9917620622 + - -0.981836572 + - 0.9587056251 + - - -2.984293851 + - -1.1214824453 + - -0.7975301573 + - - -3.9209125007 + - 0.1541643988 + - -0.0194980677 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 582f275b6c..29ae218d03 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.283436751123588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.434496922 + - -0.5742142713 + - 1.57917e-05 + - - 0.6405816157 + - 0.7228976024 + - -2.29141e-05 + - - -0.8515865958 + - 0.5603474754 + - 2.13492e-05 + - - -1.513483469 + - -0.5873119157 + - -9.3927e-06 + - - 1.208676848 + - -1.1760342623 + - -0.881688933 + - - 2.5051849195 + - -0.3694925956 + - -0.0002073246 + - - 1.2089879789 + - -1.1757874632 + - 0.881969552 + - - 0.9192611139 + - 1.3278715616 + - -0.8691495794 + - - 0.9193155359 + - 1.3279524225 + - 0.8690290621 + - - -1.4193963252 + - 1.4869662036 + - 6.49526e-05 + - - -2.5954440559 + - -0.6075305536 + - 6.0524e-06 + - - -1.0066368524 + - -1.5442586575 + - -5.27869e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index 7939ae9136..0e44c9333c 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.177367159724476 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5728468539 + - -0.4874196226 + - -1.026e-07 + - - 0.5500515317 + - 0.6500927966 + - -6.4295e-06 + - - -0.8289330942 + - 0.162024146 + - 3.03293e-05 + - - -1.9498621379 + - -0.2617273916 + - -6.9681e-06 + - - 1.4500848492 + - -1.1157843772 + - 0.8814534694 + - - 1.4498014373 + - -1.1160372642 + - -0.8812332566 + - - 2.586549149 + - -0.086762046 + - -0.0002213087 + - - 0.6973772908 + - 1.2867904741 + - 0.8750100917 + - - 0.6973249326 + - 1.2867287756 + - -0.8750773898 + - - -2.9457565796 + - -0.6327551325 + - -3.25804e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index 5347ab0676..cdc195f853 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -334,6 +334,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.175405308184711 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2242377446 + - -0.1627609433 + - -0.0104143292 + - - -0.0909714484 + - 0.5047292907 + - 0.092009901 + - - -1.1631955812 + - -0.3406960994 + - -0.0201277676 + - - 1.3903607539 + - -0.5998524701 + - -1.0046708247 + - - 1.3028684354 + - -0.9767798797 + - 0.7140201613 + - - 2.0265653093 + - 0.5484126733 + - 0.1821503166 + - - -0.2379970134 + - 1.5299097679 + - -0.2289766169 + - - -1.9758306129 + - 0.1720686202 + - 0.0089256731 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 8dd2dbd525..f13087e43c 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.200782774853415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0641231996 + - 9.1336e-06 + - 0.0249909128 + - - -0.6200548379 + - 2.65875e-05 + - -0.0366817244 + - - 0.1735279337 + - -1.1125530917 + - -0.0133667962 + - - 1.483451755 + - -0.7094196194 + - 0.0145715357 + - - 1.4834836904 + - 0.7093810797 + - 0.0145822088 + - - 0.1735689361 + - 1.1125746343 + - -0.0133515109 + - - -2.4202623499 + - 0.0008085203 + - 1.0566231025 + - - -2.450449328 + - 0.8821145866 + - -0.4822706434 + - - -2.4502271089 + - -0.8830296583 + - -0.4807965931 + - - -0.2620003902 + - -2.0981086007 + - -0.0228620163 + - - 2.342871431 + - -1.3587223334 + - 0.0222251882 + - - 2.3429307521 + - 1.3586538003 + - 0.0222053976 + - - -0.2619338346 + - 2.0981447536 + - -0.0229104659 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 6c64ac3752..868a791a0a 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.221234204923815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2431963326 + - 0.0291166061 + - 0.0403654315 + - - 0.7517570236 + - 0.0744043103 + - 0.0037945845 + - - -0.0244307081 + - 1.1524673067 + - 0.0263758816 + - - -1.4872610922 + - 0.8122719907 + - -0.0931946456 + - - -1.5050984798 + - -0.7068520008 + - 0.1673478195 + - - -0.0735880472 + - -1.1834882224 + - -0.1331785799 + - - 2.6385598277 + - -0.4434302411 + - -0.8628788417 + - - 2.6723313484 + - 1.0274587658 + - 0.1200554943 + - - 2.594936132 + - -0.5660081111 + - 0.8868687775 + - - 0.3455609684 + - 2.1696126929 + - 0.0766399264 + - - -1.8564121622 + - 1.0555329582 + - -1.0956710351 + - - -2.1142459857 + - 1.3616678536 + - 0.6115549459 + - - -2.260295368 + - -1.2297973239 + - -0.4185737407 + - - -1.7276511392 + - -0.8856309887 + - 1.2208784258 + - - 0.02204175 + - -1.5811347976 + - -1.150505931 + - - 0.2577244544 + - -1.975790752 + - 0.5425690301 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 4a3a1de756..1a828a7cfd 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -334,6 +334,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.33438851407841 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2664129497 + - -0.0765859326 + - 1.3203e-06 + - - -0.1265223018 + - 0.384105584 + - -5.4881e-06 + - - -1.3364741208 + - -0.0990702848 + - 7.983e-07 + - - 1.7996261722 + - 0.2825107076 + - 0.8811224226 + - - 1.3081789522 + - -1.1736133118 + - -0.0006667524 + - - 1.800023859 + - 0.2835718089 + - -0.8804440149 + - - -1.5116659238 + - -1.177508454 + - 1.79759e-05 + - - -2.2166622219 + - 0.5343430495 + - -9.4144e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index ace0d8fd3f..7f69823b15 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.22811868925538 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.7000042487 + - -0.1471759732 + - -0.0208780869 + - - 2.3561186264 + - 0.5665906257 + - 0.0448190962 + - - 1.1750637358 + - -0.3939403202 + - -0.0220089901 + - - -0.172099779 + - 0.3170586593 + - 0.035021358 + - - -1.3422529493 + - -0.650664458 + - -0.0399389768 + - - -2.9707097769 + - 0.1440028951 + - 0.0694627592 + - - 4.5308638744 + - 0.5571287561 + - 0.0302527864 + - - 3.8090749348 + - -0.8522766627 + - 0.8057221887 + - - 3.7978704124 + - -0.7115950888 + - -0.9505849014 + - - 2.2800012877 + - 1.286063026 + - -0.7761874677 + - - 2.2921905162 + - 1.1501062073 + - 0.9682315844 + - - 1.2446844984 + - -1.1111403306 + - 0.8034710027 + - - 1.240003872 + - -0.9827715977 + - -0.9438593638 + - - -0.2423482018 + - 1.0321794866 + - -0.7908940738 + - - -0.2499395875 + - 0.9019286471 + - 0.9553860478 + - - -1.3173316794 + - -1.3438518622 + - 0.803245047 + - - -1.2952077884 + - -1.2526532866 + - -0.9479313136 + - - -2.8595090048 + - 0.8716251833 + - -1.0503420868 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 7ad6153e51..9c4ed3ea0b 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.82519029591721 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9280508705 + - -0.5061046144 + - -0.1092992907 + - - 1.7778802515 + - 0.4169037073 + - 0.2719923202 + - - 0.4298819714 + - -0.0865217745 + - -0.2279680757 + - - -0.7232254478 + - 0.8349346201 + - 0.147882426 + - - -2.0686862134 + - 0.3340983389 + - -0.3316066115 + - - -2.3439785885 + - -0.8978178789 + - 0.3264427041 + - - 3.8837209699 + - -0.1317177721 + - 0.2596604244 + - - 3.0052719629 + - -0.6065855402 + - -1.1941866011 + - - 2.7783210065 + - -1.5055858575 + - 0.3041884106 + - - 1.7384569753 + - 0.5253004003 + - 1.3605037721 + - - 1.9621439389 + - 1.4193114446 + - -0.1280754673 + - - 0.465392379 + - -0.194033768 + - -1.3187073924 + - - 0.2371265259 + - -1.0838751656 + - 0.1747856865 + - - -0.5558865139 + - 1.8312795523 + - -0.2736381049 + - - -0.7651656623 + - 0.9525835855 + - 1.2350587118 + - - -2.0443223941 + - 0.1924120657 + - -1.4199207097 + - - -2.8456208342 + - 1.0728521885 + - -0.1042794664 + - - -3.171018239 + - -1.2492597675 + - -0.0129355059 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index 85f04744eb..6628e30da1 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.269339222168117 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4035346856 + - -0.0723270048 + - -0.0117216497 + - - 0.9963887449 + - 0.5078096959 + - 0.0722098288 + - - -0.0689230742 + - -0.5677169678 + - -0.0745756242 + - - -1.7707751049 + - 0.0455842024 + - 0.0722026551 + - - 3.1588293246 + - 0.7073553667 + - 0.0883517717 + - - 2.5736393335 + - -0.8047613736 + - 0.7798733818 + - - 2.566676129 + - -0.573880555 + - -0.9677746933 + - - 0.8562463263 + - 1.2585489028 + - -0.7102720957 + - - 0.8513534773 + - 1.023474038 + - 1.0237080699 + - - 0.0266553086 + - -1.3072631236 + - 0.7229959677 + - - 0.043112451 + - -1.102338411 + - -1.0185237993 + - - -1.7301128103 + - 0.8629235775 + - -0.9890764141 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index 251f932bd5..3ca0272ccc 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.89705155297835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.529135206 + - -0.5170190447 + - -0.1283849156 + - - 0.6328609099 + - 0.6412051708 + - 0.2906259681 + - - -0.7601839017 + - 0.5443893238 + - -0.2949519427 + - - -1.3773093428 + - -0.6298160449 + - 0.2208776006 + - - 1.6491331761 + - -0.5427333888 + - -1.2141065761 + - - 2.5212264451 + - -0.4287312303 + - 0.3154267077 + - - 1.0987652575 + - -1.4676941105 + - 0.1836467548 + - - 1.0701228803 + - 1.5925950889 + - -0.0240349673 + - - 0.5454206251 + - 0.6752149799 + - 1.3796677854 + - - -0.6978299318 + - 0.4976434929 + - -1.3900522496 + - - -1.3420280484 + - 1.4335966359 + - -0.0267463265 + - - -2.2372089464 + - -0.7328158083 + - -0.1945565924 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index 749791038d..3858d6d3bd 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -334,6 +334,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 67.37517784360351 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1893271983 + - -0.1531826544 + - 6.08e-08 + - - -0.2124520713 + - 0.3899086106 + - 4.716e-07 + - - -1.3066676763 + - -0.3168853494 + - -1.272e-07 + - - 1.7343662571 + - 0.1954635335 + - 0.8789473544 + - - 1.7343549063 + - 0.195437872 + - -0.878964583 + - - 1.1868962481 + - -1.2413577605 + - 1.56437e-05 + - - -0.3055165219 + - 1.4804625754 + - -7.266e-07 + - - -2.3713455938 + - -0.1490498611 + - -1.201e-07 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index e902caf075..204606c8ed 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -271,6 +271,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.60621558626626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1328706862 + - 5.7903e-06 + - 4.05209e-05 + - - 0.3371602972 + - 9.94854e-05 + - -0.0004085164 + - - 1.5716849232 + - -3.47986e-05 + - 0.0001949223 + - - -1.5513244268 + - -0.1870548331 + - 0.9975037154 + - - -1.5524436488 + - 0.9571169134 + - -0.3364046611 + - - -1.5520791295 + - -0.7704849429 + - -0.6600606147 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index d51f01f551..2a748b6a45 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -272,6 +272,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 131.18581569978372 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1354737111 + - 1.34288e-05 + - 0.0003480153 + - - 0.309308154 + - 4.61778e-05 + - -0.0430023001 + - - 1.5839755818 + - -1.70131e-05 + - 0.0185598084 + - - -1.5568983499 + - -0.8953760785 + - -0.4565112328 + - - -1.4329738563 + - -0.0012112009 + - 1.0556607308 + - - -1.5569879421 + - 0.896331719 + - -0.45458264 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index 9a9f205718..809ce9a23e 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.576412631267377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.34843e-05 + - 1.7281733617 + - -0.1436994956 + - - -4.941e-07 + - 0.3339382058 + - 0.4306169674 + - - 1.4594273946 + - -0.55625373 + - -0.0703180827 + - - -1.4594349069 + - -0.5562413818 + - -0.0703190529 + - - -0.888607764 + - 2.261171646 + - 0.1927569852 + - - 0.8884301283 + - 2.2612914894 + - 0.1931069279 + - - 0.0002334881 + - 1.6861766778 + - -1.2317079731 + - - -6.0836e-06 + - 0.331107682 + - 1.5151705344 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index e4ebc8a6d4..2f8a19cd70 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -271,6 +271,50 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.9831069638061454 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.6879e-06 + - -1.7407138348 + - 0.0 + - - 6.984e-07 + - -0.4220137397 + - 0.0 + - - -1.447394009 + - 0.5160255473 + - 0.0 + - - 1.447397998 + - 0.5160191317 + - 0.0 + - - 0.9329653245 + - -2.2842049599 + - 0.0 + - - -0.9329911997 + - -2.284189137 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 656a6920c9..e3170dce2f 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -122.35924724894964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3679631448 + - -2.6602e-06 + - 0.0903769076 + - - 0.0626230669 + - -7.45e-08 + - -0.3580059739 + - - 0.7101008463 + - -1.09752546 + - 0.1357652418 + - - 0.710095938 + - 1.0975278035 + - 0.1357654896 + - - -1.4012272791 + - -0.000255757 + - 1.1791483859 + - - -1.8728788027 + - -0.8873138542 + - -0.2878625032 + - - -1.87273552 + - 0.8875666746 + - -0.2874481061 + - - 0.1971110103 + - -1.7468e-06 + - -1.4418399614 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index 908181e185..fc5b6cce0f 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -271,6 +271,50 @@ calculated_data: - F - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.2980757812331 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.3799516917 + - - 0.0 + - 0.0 + - 0.0670220773 + - - 1.0773514764 + - 3.0e-10 + - -0.6947293406 + - - -1.0773514764 + - -3.0e-10 + - -0.6947293406 + - - 0.9367397589 + - 0.0 + - 1.9116331909 + - - -0.9367397589 + - -2.61e-08 + - 1.9116331909 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index ab9b8f3807..a4cbeb5dd9 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.83708079451344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5445319341 + - 1.7924183374 + - 0.0128734434 + - - 0.0045878427 + - 0.3995540957 + - 0.2380837409 + - - -1.3184258255 + - 0.3852019644 + - -0.181921958 + - - -1.9845858793 + - -0.8320125356 + - 0.0983293139 + - - 0.7212034528 + - -0.5657216915 + - -0.5094247392 + - - 1.8760162048 + - -1.0434294334 + - 0.1410500888 + - - -0.0193834378 + - 2.5143676543 + - 0.6019047732 + - - 0.4504446373 + - 2.0397692045 + - -1.0439584364 + - - 1.5941366301 + - 1.8491901708 + - 0.3008941518 + - - 0.0615984808 + - 0.1141118556 + - 1.304753867 + - - -3.0252844464 + - -0.6951287207 + - -0.1860589877 + - - -1.9328624439 + - -1.0665347197 + - 1.1683511318 + - - -1.5564363748 + - -1.6593962968 + - -0.4691296582 + - - 2.3023412046 + - -1.8197226948 + - -0.490420068 + - - 2.6262948436 + - -0.2580193771 + - 0.2821962969 + - - 1.6336292751 + - -1.4736620441 + - 1.1202209851 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index c7a7683191..57972f3c44 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.751218776681085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0019068649 + - 0.003192215 + - 1.7600862102 + - - 0.0005902356 + - -0.0002570651 + - 0.248455285 + - - -1.0010889039 + - 1.3358319599 + - -0.3627282703 + - - 1.6588766829 + - 0.1981102308 + - -0.3601716029 + - - -0.6567859861 + - -1.5356818809 + - -0.3598967627 + - - -1.0231376604 + - -0.1161649681 + - 2.116305155 + - - 0.4033565359 + - 0.9480121082 + - 2.1174279275 + - - 0.6106504218 + - -0.8198833062 + - 2.1225607556 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index e6b2d4c77f..e50ef0da6e 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.45476274598232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.928841646 + - -0.215688609 + - 1.47166e-05 + - - 0.6877634611 + - 0.1769641693 + - -5.0453e-05 + - - -0.554792908 + - 0.56375325 + - -1.10834e-05 + - - -1.7351367529 + - -0.3680662663 + - -1.16482e-05 + - - 2.4628790618 + - -0.3829257306 + - -0.9272988372 + - - 2.4626650034 + - -0.3830828018 + - 0.927425669 + - - -0.7552782479 + - 1.631338742 + - 0.0001655724 + - - -1.4110021233 + - -1.4071337038 + - -0.0017090237 + - - -2.3587198615 + - -0.2011476032 + - 0.8801195133 + - - -2.3605965106 + - -0.1988241667 + - -0.8783520852 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index 6cc02c65e5..0e25e5e0cf 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.169025742094256 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5258720748 + - 0.0837886509 + - -0.2519162773 + - - 1.2292613676 + - 0.7057144579 + - 0.2498500274 + - - -0.0278363299 + - -0.02935998 + - -0.2164071806 + - - -0.1045433321 + - -1.4318610582 + - 0.1991733369 + - - -1.2910602739 + - 0.6792675733 + - 0.2739064465 + - - -2.5445344702 + - 0.1236232433 + - -0.2150509042 + - - 2.6621529025 + - -0.9274537738 + - 0.1352523834 + - - 3.391945914 + - 0.6690202417 + - 0.0578353339 + - - 2.5355426241 + - 0.0282121671 + - -1.3432691737 + - - 1.1699642425 + - 1.7459370982 + - -0.0849735061 + - - 1.2303514993 + - 0.7348369664 + - 1.3459190507 + - - -0.0461597642 + - -0.0277773362 + - -1.3135958463 + - - 0.068664553 + - -1.507917215 + - 1.1969139674 + - - 0.5946543093 + - -1.9938600368 + - -0.2680836332 + - - -1.2441180716 + - 1.737381831 + - 0.005541397 + - - -1.2998521171 + - 0.6391803846 + - 1.3699411935 + - - -2.4994319297 + - -0.8855577914 + - -0.1157230086 + - - -2.6375905773 + - 0.3091979559 + - -1.2072132832 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index b64f7e19ec..0e8d2575bb 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.368301708382388 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7589239997 + - -0.7066826299 + - 0.003905566 + - - -0.4742346272 + - 0.0354906495 + - -0.3235440339 + - - -0.5224222249 + - 1.3818012145 + - 0.2368610836 + - - 0.733936317 + - -0.67658883 + - 0.2665703173 + - - 1.9663343633 + - 0.0174347545 + - -0.1101308674 + - - -1.8863348502 + - -0.7718670979 + - 1.0860254664 + - - -1.7494266221 + - -1.7151414155 + - -0.4140830073 + - - -2.624776997 + - -0.1822861343 + - -0.4039762953 + - - -0.34570096 + - 0.0415883752 + - -1.4199274929 + - - -1.2032339077 + - 1.9510688291 + - -0.2501259008 + - - 0.3882333653 + - 1.8133846428 + - 0.1219273024 + - - 0.6430431979 + - -0.6415004197 + - 1.3549050501 + - - 0.7138487653 + - -1.7310606668 + - -0.0382703992 + - - 2.2106078124 + - -0.1907975028 + - -1.0709261065 + - - 2.7416890868 + - -0.2813555307 + - 0.4657487734 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index 9b26224a76..cfb3004d5d 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.463206135803738 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4889882676 + - -0.5755113402 + - 6.10089e-05 + - - -2.1552779026 + - 0.070329018 + - -3.18097e-05 + - - 0.4889882676 + - 0.5755113402 + - 6.10089e-05 + - - 2.1552779026 + - -0.070329018 + - -3.18097e-05 + - - -0.3729444212 + - -1.1910862696 + - 0.8874256572 + - - -0.3728648416 + - -1.1911469983 + - -0.8872509092 + - - 0.3728648416 + - 1.1911469983 + - -0.8872509092 + - - 0.3729444212 + - 1.1910862696 + - 0.8874256572 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 84cf80cb4d..6bc49a7c43 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -209,6 +209,40 @@ calculated_data: - C - C - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.6733418768358292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.764e-07 + - 5.49e-08 + - 1.8768072544 + - - 1.3333e-06 + - -8.29e-08 + - 0.5911200069 + - - -1.3491e-06 + - -8.14e-08 + - -0.5911200046 + - - 2.869e-07 + - 5.46e-08 + - -1.8768072559 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index 4e72a21a1c..cbd67954bd 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.91616386961526 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6805768463 + - -0.3146149508 + - 0.5099772576 + - - 1.4370747791 + - 0.1711892602 + - -0.5446027041 + - - -0.6805768463 + - 0.3146149508 + - 0.5099772576 + - - -1.4370747791 + - -0.1711892602 + - -0.5446027041 + - - 0.6015016653 + - -1.3976302496 + - 0.4003245023 + - - 1.1991301318 + - -0.0739788416 + - 1.441235976 + - - -0.6015016653 + - 1.3976302496 + - 0.4003245023 + - - -1.1991301318 + - 0.0739788416 + - 1.441235976 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index 59ea676cff..221d15ab66 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -80.85557651960056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9629253604 + - -0.1169608679 + - 0.0002283979 + - - 1.7105669758 + - 0.5252262713 + - -0.0006975876 + - - 0.6442615611 + - -0.394678322 + - 0.0001605616 + - - -0.6442680852 + - 0.3947510956 + - 0.0003690113 + - - -1.7105329547 + - -0.5252022248 + - -0.0005155758 + - - -2.9629389965 + - 0.1168872644 + - 0.0001159363 + - - 3.0880888164 + - -0.747561737 + - -0.8880901161 + - - 3.0886297555 + - -0.7439105382 + - 0.8910524956 + - - 3.728437168 + - 0.6560255652 + - -0.0016078026 + - - 0.6842231368 + - -1.0401235049 + - 0.8872710992 + - - 0.6833947426 + - -1.0407952933 + - -0.8864966399 + - - -0.6835738056 + - 1.0410882598 + - -0.886119991 + - - -0.684103658 + - 1.0399673417 + - 0.8876513776 + - - -3.7283759185 + - -0.6561749876 + - -0.0011413478 + - - -3.0886270704 + - 0.7444004484 + - 0.8905450066 + - - -3.0882443743 + - 0.7468970529 + - -0.8886022177 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index e93081d7e5..8add27b63a 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.883204875440305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7561668242 + - -0.4419060047 + - 0.1051503854 + - - 0.6754930977 + - 0.9416508926 + - -0.3490603958 + - - -0.6755174141 + - 0.9416556871 + - 0.349036142 + - - -1.756174797 + - -0.4419263601 + - -0.1051150036 + - - 1.10922259 + - -1.3754772561 + - -0.6051942432 + - - 1.2312742963 + - 1.8371187484 + - -0.0645298551 + - - 0.551431875 + - 0.9591046457 + - -1.4307393822 + - - -0.5514541773 + - 0.9591690035 + - 1.4307151259 + - - -1.2313043221 + - 1.8371036571 + - 0.0644576885 + - - -1.1088967983 + - -1.3755404386 + - 0.6048700807 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index 153f40b646..8f9ae63f5c 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -272,6 +272,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.75366753656598 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2328671283 + - 0.0223881189 + - 0.0 + - - 0.1155046513 + - -0.0054171796 + - 0.0 + - - 1.3823995666 + - -0.1494036538 + - 0.0 + - - -1.7999320429 + - 0.0247105608 + - -0.9257695106 + - - -1.7999320429 + - 0.0247105608 + - 0.9257695106 + - - 2.009642165 + - 0.7451741765 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index a40538a273..ee273fe31a 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.103674454027 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.3054250641 + - 1.14351e-05 + - -1.10265e-05 + - - 1.6774877518 + - -2.30267e-05 + - 6.904e-07 + - - 0.7241996009 + - 1.4545754665 + - 6.8932e-06 + - - -0.8494405416 + - 0.696062766 + - 5.9949e-06 + - - -2.0489846675 + - 1.3982533598 + - 8.51e-08 + - - -3.2412352665 + - 0.6959507971 + - -7.2325e-06 + - - -3.2412470382 + - -0.6959190749 + - -8.4751e-06 + - - -2.0490025647 + - -1.3982378305 + - -1.4754e-06 + - - -0.8494512437 + - -0.6960548388 + - 5.798e-06 + - - 0.7241719987 + - -1.4546025529 + - 8.1292e-06 + - - -2.0463359622 + - 2.4807195294 + - -1.5308e-06 + - - -4.1783875172 + - 1.2360411125 + - -1.39215e-05 + - - -4.1784087789 + - -1.2359953138 + - -1.68015e-05 + - - -2.0463729379 + - -2.4807078219 + - -3.9947e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index f72ff3271d..02da64b1c0 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.22605551664547 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8344507031 + - -0.1112214395 + - 2.261e-06 + - - 0.6094283833 + - 0.4025766112 + - -2.815e-06 + - - -0.6094163445 + - -0.4025420617 + - -2.808e-06 + - - -1.8344614786 + - 0.1111995594 + - 2.2568e-06 + - - 2.7137355217 + - 0.5181763078 + - 3.1966e-06 + - - 1.9925554079 + - -1.1835962359 + - 6.1222e-06 + - - 0.4756413313 + - 1.4806004912 + - -5.994e-06 + - - -0.4755986559 + - -1.4805627938 + - -6.0221e-06 + - - -2.7137041286 + - -0.5182574297 + - 3.2155e-06 + - - -1.9926370564 + - 1.1835636445 + - 6.1133e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index 80f6d20bf0..b6927da263 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -271,6 +271,50 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.50540818921425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 8.6354e-06 + - 1.8893657493 + - - 0.0 + - -2.5902e-06 + - 0.6897376572 + - - 0.0 + - -2.22557e-05 + - -0.6897376372 + - - -0.0 + - 4.7813e-06 + - -1.8893657597 + - - -0.0 + - 1.31067e-05 + - 2.9524892977 + - - -1.0e-10 + - 5.5469e-05 + - -2.952489355 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index 691313073e..fc72143e63 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.542528882292704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2961986005 + - 1.07576e-05 + - 1.28613e-05 + - - 0.6733546636 + - 2.6286e-05 + - -4.4426e-06 + - - -0.2810003392 + - 1.4590668993 + - 0.0867848178 + - - -1.8737267067 + - 0.6936067654 + - -0.3064189263 + - - -1.873682947 + - -0.6936842856 + - 0.3064540426 + - - -0.2809391756 + - -1.4590468202 + - -0.0868177239 + - - -2.6632451397 + - 1.3177731063 + - 0.1108004352 + - - -1.9887371995 + - 0.6456452463 + - -1.3891815807 + - - -2.6631961716 + - -1.3179016999 + - -0.1107036285 + - - -1.9886369205 + - -0.6457026346 + - 1.3892214497 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index 948da79b6f..d598c2b794 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.772644795471464 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9325649367 + - -0.6657816416 + - 0.1919950128 + - - -1.0049149991 + - 0.5273274674 + - -0.8170149291 + - - -0.0016845052 + - 1.3742472907 + - -0.0468313295 + - - 1.0110013058 + - 0.5848308221 + - 0.7720599387 + - - 2.0150792107 + - -0.5847252158 + - -0.1910752281 + - - -2.4996613353 + - 0.2288843073 + - 1.0138793303 + - - -0.4883844922 + - -0.0849076589 + - -1.5570139545 + - - -1.7054894813 + - 1.162010826 + - -1.3567134592 + - - -0.5393487151 + - 2.0470459029 + - 0.629415856 + - - 0.528871695 + - 2.0038807994 + - -0.7666416977 + - - 0.523548995 + - 0.035695132 + - 1.5747254501 + - - 1.7267093159 + - 1.2667495136 + - 1.2306167213 + - - 1.1071148246 + - -1.5696825838 + - -0.2322668827 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index e4c721a4e0..c3f970b776 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.729343342837126 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2086306902 + - 0.6347375345 + - 0.0 + - - 0.0515538542 + - 1.2859087989 + - 0.0 + - - -1.1540642821 + - 0.7293230759 + - 0.0 + - - -1.1395681268 + - -0.5983605475 + - 0.0 + - - -0.0545870798 + - -1.363947781 + - 0.0 + - - 1.0880251521 + - -0.6875817379 + - 0.0 + - - 0.0950928026 + - 2.3699143207 + - 0.0 + - - -2.0996939947 + - -1.1029354007 + - 0.0 + - - 2.0046806176 + - -1.2675678056 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index 5ebcbbff22..bdccb1751d 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -383,6 +383,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -109.96813816033992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2284433159 + - -1.3187267832 + - 0.2664942438 + - - -1.0166012161 + - -0.847514663 + - -0.1808337685 + - - -1.2566456894 + - 0.4620121379 + - 0.2661195997 + - - -0.2254511216 + - 1.303879079 + - -0.1812201745 + - - 1.0280983661 + - 0.8567815997 + - 0.2670514011 + - - 1.2421105914 + - -0.4563537824 + - -0.1814279879 + - - -1.7853051441 + - -1.4888231282 + - 0.2388522447 + - - -1.0426231217 + - -0.8694701739 + - -1.2829575993 + - - -0.2304905201 + - 1.3366762732 + - -1.2834104288 + - - -0.3961890287 + - 2.2906930764 + - 0.2377791636 + - - 1.27296816 + - -0.4673310984 + - -1.2836438858 + - - 2.1821221916 + - -0.8023443858 + - 0.2369501343 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index b1f8720996..b65d07cd1e 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.907601718527577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4512999394 + - 0.5261263431 + - 0.2963374734 + - - -1.197142163 + - 0.1394565894 + - -0.9623478544 + - - -0.3541788047 + - -1.0955943273 + - -0.6718333331 + - - 0.3543855112 + - -1.0904819479 + - 0.679650228 + - - 1.1966582893 + - 0.1470908146 + - 0.9609916424 + - - 2.4515312321 + - 0.5238681834 + - -0.2999520454 + - - -3.1210255836 + - -0.6318294004 + - 0.2065883554 + - - -1.6840130506 + - 0.0474532661 + - -1.9319389288 + - - -0.5710222897 + - 1.031834047 + - -1.0108549151 + - - 0.385488062 + - -1.1828968418 + - -1.4717484041 + - - -0.9885303023 + - -1.9844077415 + - -0.7308576947 + - - 0.9893506419 + - -1.9784218797 + - 0.7449298533 + - - -0.3852570972 + - -1.1725991518 + - 1.4801017456 + - - 0.5701842106 + - 1.0396159323 + - 1.0023352463 + - - 1.6830141162 + - 0.0626761518 + - 1.9315400775 + - - 3.1197736122 + - -0.6341635794 + - -0.201026279 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index b47b986b7c..1660388b26 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -69.030605355313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7069061338 + - -8.0e-08 + - 0.0 + - - 1.3591701722 + - 6.359e-07 + - 0.0 + - - 0.6935842848 + - 1.2096521724 + - 0.0 + - - -0.6935848047 + - 1.2096509369 + - 0.0 + - - -1.3591701722 + - -6.359e-07 + - -7.55e-08 + - - -2.7069061338 + - 8.0e-08 + - 1.038e-07 + - - -0.6935842848 + - -1.2096521724 + - -4.66e-08 + - - 0.6935848047 + - -1.2096509369 + - -7.57e-08 + - - 1.2583198861 + - 2.1314885481 + - 0.0 + - - -1.2583253463 + - 2.13148427 + - 0.0 + - - -1.2583198861 + - -2.1314885481 + - 1.887e-07 + - - 1.2583253463 + - -2.13148427 + - 7.49e-08 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 5de3326b46..a57e437930 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.18418332857084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0005402775 + - -1.37816807 + - -0.2947657901 + - - -1.1620681089 + - -0.7320077808 + - 0.1958541879 + - - -1.1626341971 + - 0.7311423475 + - -0.195857659 + - - -0.0005360083 + - 1.3781680167 + - 0.2947660518 + - - 1.1620673786 + - 0.7320051021 + - -0.1958628899 + - - 1.1626336447 + - -0.7311396184 + - 0.1958662215 + - - -1.2030412395 + - -0.8191309046 + - 1.290124914 + - - -2.0198401827 + - -1.2502413559 + - -0.2328941877 + - - -1.2037047695 + - 0.8182808093 + - -1.2901267852 + - - -2.0207960872 + - 1.2487081906 + - 0.2329215838 + - - 1.2030226227 + - 0.8191116396 + - -1.2901356256 + - - 2.0198450371 + - 1.2502465204 + - 0.2328644532 + - - 1.2036873806 + - -0.8182616488 + - 1.2901373091 + - - 2.020800782 + - -1.2487131263 + - -0.2328929174 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index 09a22ba670..bfbae7af43 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.402722122305793 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8528735661 + - -0.594868954 + - -0.0211706687 + - - 1.9190202355 + - 0.3315490412 + - 0.1301595677 + - - 0.5680161097 + - 0.2982260824 + - -0.5153702355 + - - -0.5680070392 + - 0.2980682265 + - 0.5154215806 + - - -1.9190058228 + - 0.3315583218 + - -0.1301169563 + - - -2.8528956427 + - -0.5948441663 + - 0.0210765555 + - - 2.689641815 + - -1.4586731098 + - -0.655912136 + - - 3.8101998952 + - -0.5227239144 + - 0.4781917882 + - - 2.1179879071 + - 1.1825618988 + - 0.7777141588 + - - 0.4527526122 + - 1.1734828106 + - -1.1641030326 + - - 0.4835486508 + - -0.58346242 + - -1.1549829783 + - - -0.4835279492 + - -0.5838054709 + - 1.1547806404 + - - -0.452763858 + - 1.1731355728 + - 1.1644137835 + - - -2.1179265856 + - 1.1826601516 + - -0.7775706659 + - - -3.8102219728 + - -0.5225944656 + - -0.4782710901 + - - -2.6896989547 + - -1.4587123631 + - 0.6557404726 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index ebc02ce65b..dcc7cc01cb 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.291954742131516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.439513656 + - -1.0983147185 + - 0.0 + - - -1.1142152943 + - 0.0294238111 + - 0.0 + - - -0.3542871435 + - 1.1573654011 + - 0.0 + - - 0.8679925189 + - 0.678902569 + - 1.4e-09 + - - 0.8356308111 + - -0.6624265163 + - 0.0 + - - -2.191525801 + - 0.0435843295 + - 0.0 + - - 1.7815819592 + - 1.2506801427 + - 0.0 + - - 1.5944704131 + - -1.3205919168 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index a0c831bf20..405e63b649 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.17041833542139 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9929259893 + - 0.5182452314 + - 0.0 + - - -0.1069543824 + - 1.2223299746 + - 0.0 + - - -1.1268287541 + - 0.301358322 + - 0.0 + - - -0.627681776 + - -0.9665820628 + - 0.0 + - - 0.7376268353 + - -0.8158024256 + - 0.0 + - - 1.9958492371 + - 0.9140818265 + - 0.0 + - - -2.1596942185 + - 0.6068172459 + - 1.4e-09 + - - -1.1006628884 + - -1.9322707962 + - 0.0 + - - 1.4193079438 + - -1.5524500626 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index a6b36cdddd..e7aa7607d4 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.06931690962236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0016490125 + - 0.4073960981 + - 0.0 + - - -0.0806324242 + - 1.196194651 + - 0.0 + - - -1.1003889106 + - 0.3546586595 + - 0.0 + - - -0.671538263 + - -0.9879975661 + - 0.0 + - - 0.6984035397 + - -0.908052924 + - 0.0 + - - 1.9122904228 + - 0.8296653507 + - 0.0 + - - -2.1073044215 + - 0.7393792158 + - 0.0 + - - -1.2734256113 + - -1.8793537337 + - 0.0 + - - 1.4624652949 + - -1.6664750929 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index 1c6cde155b..b3203f91f8 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.72514556369262 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9273590181 + - -1.4949068287 + - 0.2556469061 + - - -0.7109106766 + - -0.1253946041 + - -0.3708596017 + - - -1.9072975557 + - 0.7884056 + - -0.1392065826 + - - 0.7501477275 + - 0.7284231827 + - 0.2954028435 + - - 2.0628060161 + - -0.3688289327 + - -0.2693985637 + - - -0.0812472783 + - -2.1603553876 + - 0.0850113277 + - - -1.0749232424 + - -1.3990286488 + - 1.3328880105 + - - -1.8132726086 + - -1.9695028486 + - -0.1733208958 + - - -0.5486836081 + - -0.236624309 + - -1.446935215 + - - -2.0609960111 + - 0.9540104822 + - 0.9293122527 + - - -1.7653304411 + - 1.7572889839 + - -0.6178764397 + - - -2.8122853079 + - 0.3314097599 + - -0.5428067854 + - - 3.0062427933 + - 0.1323944586 + - -0.0601399792 + - - 2.0537954702 + - -1.3229114136 + - 0.2545927454 + - - 1.9909039994 + - -0.5371034069 + - -1.3442634664 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index 7beaa922e8..46f632a5ba 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.421200436319296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0478113414 + - -0.1270679427 + - 0.0288508764 + - - -0.5135057962 + - 0.9976036192 + - -0.2878385901 + - - -1.7384952009 + - 0.3875693952 + - 0.3555340264 + - - -2.0925648055 + - -0.8515926773 + - -0.2137237409 + - - -0.6231527016 + - 1.0635514328 + - -1.3664760304 + - - -0.2811790861 + - 1.9727501473 + - 0.1306400455 + - - -2.5828867718 + - 1.058060254 + - 0.1822689769 + - - -1.5858679101 + - 0.3066399244 + - 1.4372342264 + - - -1.3477860519 + - -1.451920433 + - -0.0898305816 + isotopes: + - 79 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Br + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index d8f76c772c..d020b8d3cc 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.672688153051332 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2262781282 + - 1.5434256477 + - 0.0136501017 + - - 0.2394646665 + - 0.4348366288 + - 0.3496025119 + - - 0.9530873542 + - -1.2103264823 + - 0.0050901219 + - - -1.1091791551 + - 0.6471852928 + - -0.3349227726 + - - -2.2016055491 + - -0.3102970818 + - 0.1170991895 + - - 2.1766522834 + - 1.3929053701 + - 0.5233676473 + - - 1.4190965133 + - 1.5686477266 + - -1.0614998204 + - - 0.8213677609 + - 2.515495615 + - 0.304669549 + - - 0.0826626992 + - 0.4088435007 + - 1.4324802026 + - - 1.1527597672 + - -1.0006416049 + - -1.3052764726 + - - -0.9652051431 + - 0.5721269476 + - -1.4178992226 + - - -1.4214373789 + - 1.6781306911 + - -0.1375295103 + - - -2.3759867144 + - -0.2213833121 + - 1.1919187217 + - - -1.927013913 + - -1.3436769095 + - -0.0928866941 + - - -3.1420420841 + - -0.0961272332 + - -0.3913605333 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index cfe71a2847..6e5b35957b 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.00746029488034 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.060460152 + - -6.65817e-05 + - -1.67408e-05 + - - 0.5994934781 + - 0.0002504206 + - 2.1499e-05 + - - -0.5994941416 + - 0.0002387104 + - 2.65683e-05 + - - -2.0604609771 + - -5.95253e-05 + - -1.66073e-05 + - - 2.4488368189 + - -0.511366927 + - -0.8810737802 + - - 2.4487959284 + - -0.5081409143 + - 0.8828860241 + - - 2.4495465361 + - 1.0184153193 + - -0.0018382737 + - - -2.4487989891 + - -0.5493562924 + - -0.857900862 + - - -2.4495015244 + - 1.0173849142 + - -0.0463628772 + - - -2.4488698384 + - -0.4691142444 + - 0.9042014538 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 4c53919696..38ebeb50ee 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -271,6 +271,50 @@ calculated_data: - C - C - N + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 138.73656300951467 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.02573e-05 + - -5.08305e-05 + - 3.1289486766 + - - 3.18809e-05 + - 0.0002385028 + - 1.9789584902 + - - 7.98409e-05 + - 5.67225e-05 + - 0.5995900949 + - - 2.7239e-05 + - -0.0002994255 + - -0.5995900957 + - - -1.43405e-05 + - -0.0002619856 + - -1.9789585602 + - - -3.656e-05 + - 0.0002789897 + - -3.1289486159 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index faf59c621a..48cc8577c3 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.734280724468924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3381817626 + - 1.4419257073 + - -0.0081298847 + - - 0.2687681521 + - 0.4348019681 + - 0.3600471087 + - - 0.8577916499 + - -1.2208906795 + - -0.0701198178 + - - -1.0596555818 + - 0.7051470713 + - -0.3247583226 + - - -2.1887096489 + - -0.2130423855 + - 0.1179992194 + - - 1.5082522885 + - 1.4391033373 + - -1.0854633425 + - - 2.2788888897 + - 1.2152461319 + - 0.4902606112 + - - 1.0175446325 + - 2.442333732 + - 0.2902074587 + - - 0.1300498258 + - 0.4021204096 + - 1.4411072286 + - - -0.9122897902 + - 0.6374939819 + - -1.4060598288 + - - -1.3217359515 + - 1.7456466129 + - -0.106441745 + - - -2.347889603 + - -0.1445542321 + - 1.1963751182 + - - -3.122775911 + - 0.0559252481 + - -0.3752852818 + - - -1.9640105341 + - -1.2511678364 + - -0.1236120411 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 4418c1d31c..9c5ffee980 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.80629164055561 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3907417415 + - -0.2913699344 + - -0.0651597934 + - - 0.0944382265 + - 0.9013961227 + - 0.2851585692 + - - -1.207520944 + - 0.4494792622 + - -0.3369835286 + - - -1.6691572773 + - -0.7662055965 + - 0.2062916839 + - - 0.420534007 + - 1.8567972791 + - -0.1192480535 + - - 0.0109855736 + - 0.9614051769 + - 1.3675421832 + - - -1.9718526313 + - 1.1977439946 + - -0.1194227891 + - - -1.0911995591 + - 0.3865762604 + - -1.4246075568 + - - -0.979322472 + - -1.4248413638 + - 0.0640689895 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index 6c2d39a138..eb846c8ac2 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -334,6 +334,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.320576922729492 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2296100902 + - -0.2719471177 + - 0.0091289091 + - - -0.0076736915 + - 0.537664464 + - -0.0289111126 + - - -1.1889278258 + - -0.254374435 + - -0.0444764503 + - - 1.2650162562 + - -1.2097102481 + - -0.5275411192 + - - 2.1380286248 + - 0.1193676234 + - 0.4428343776 + - - -0.0568205572 + - 1.1334853525 + - -0.9490840958 + - - -0.0222979598 + - 1.2532866151 + - 0.8027880608 + - - -1.1441221495 + - -0.855737941 + - 0.7055075998 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index 9891395e2e..81f1d0406f 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.54154556117646 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6142459879 + - -1.4407318603 + - -0.1022837048 + - - -0.4195118408 + - 0.0084887787 + - 0.320132734 + - - 0.6881821591 + - 0.609707994 + - -0.3368471142 + - - 1.9400229286 + - 0.1189723523 + - 0.0785408301 + - - -1.6272920571 + - 0.8590544604 + - -0.0160930103 + - - -0.7498687406 + - -1.495670009 + - -1.1842555261 + - - 0.2360689888 + - -2.0646228795 + - 0.1725480454 + - - -1.4996261252 + - -1.8577745257 + - 0.3796590842 + - - -0.2391326362 + - 0.0449483034 + - 1.4053338347 + - - 2.0348545509 + - 0.1444451535 + - 1.1715565646 + - - 2.6995893192 + - 0.7669758754 + - -0.3546891662 + - - 2.1221209857 + - -0.9053526264 + - -0.2625927551 + - - -2.5162742946 + - 0.4816958019 + - 0.4902733235 + - - -1.8062191136 + - 0.8410374762 + - -1.0925672615 + - - -1.4608084638 + - 1.8919510917 + - 0.2877296766 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index c9258230f1..82d5f23d73 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.66155728603236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9690617466 + - -1.3450198101 + - 0.0794137562 + - - 1.4387389457 + - -0.0539509575 + - -0.5326709022 + - - 0.5620709058 + - 0.7736909019 + - 0.4067268135 + - - 0.122471448 + - 2.0696661788 + - -0.2643424376 + - - -0.6348831525 + - -0.0090028467 + - 0.9536049894 + - - -1.8027422708 + - -0.6416065895 + - -0.2912048787 + - - 1.1672450187 + - -2.0518476174 + - 0.3028331959 + - - 2.5022330729 + - -1.1471258177 + - 1.0122944952 + - - 2.6615177691 + - -1.8447605366 + - -0.598475269 + - - 0.8711460164 + - -0.2742651399 + - -1.441980186 + - - 2.2797596367 + - 0.5700150036 + - -0.8470084382 + - - 1.1695469806 + - 1.0297633579 + - 1.2848446397 + - - -0.4452894089 + - 2.700020567 + - 0.4229485444 + - - -0.5102690366 + - 1.8584365759 + - -1.128164317 + - - 0.9865751514 + - 2.6399737777 + - -0.608809094 + - - -1.2412586443 + - 0.6430932402 + - 1.5841953558 + - - -0.3132542549 + - -0.8398551339 + - 1.5792735204 + - - -1.0288353291 + - -1.6300436438 + - -0.7590677046 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 767ae41042..044c1b480d 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.041248280807437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7229406501 + - -0.7753392598 + - 0.0060201527 + - - -0.4593342932 + - 0.0032247882 + - -0.3441629878 + - - -0.5759627842 + - 1.454532038 + - 0.1071320635 + - - 0.7641512903 + - -0.6854048413 + - 0.2689731523 + - - 2.070269765 + - -0.1228169643 + - -0.0515773633 + - - -1.6585667363 + - -1.8116958871 + - -0.3312800579 + - - -2.606000533 + - -0.3263229518 + - -0.4511389302 + - - -1.8788831666 + - -0.7858187228 + - 1.0884342081 + - - -0.333774933 + - -0.0114036823 + - -1.4344709113 + - - -1.4516580693 + - 1.9343350587 + - -0.3328725578 + - - -0.678457688 + - 1.5089621683 + - 1.1952018517 + - - 0.2973154965 + - 2.0423021569 + - -0.179590986 + - - 0.7674233127 + - -1.7353265916 + - -0.0376009802 + - - 0.6573651233 + - -0.6861008464 + - 1.3591481566 + - - 2.1597667474 + - 0.8169001784 + - 0.3127734316 + - - 2.198100714 + - -0.0681884811 + - -1.0553359649 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index 90786ab414..007e1777f1 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.39282172913527 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9859465034 + - -1.455573655 + - -0.0947786249 + - - -0.8771792064 + - 0.0011001517 + - 0.3388734595 + - - -2.1629852616 + - 0.7581260206 + - 0.014796519 + - - 0.3039527517 + - 0.706953595 + - -0.3233774882 + - - 1.9480505678 + - 0.0716938638 + - 0.1150772346 + - - -1.8614616284 + - -1.9282939867 + - 0.3525381293 + - - -1.0888179829 + - -1.5259468274 + - -1.1820377477 + - - -0.1100751885 + - -2.0312817773 + - 0.2044737456 + - - -0.7139115609 + - 0.0296536158 + - 1.4208937108 + - - -3.021297139 + - 0.2974265016 + - 0.5058229059 + - - -2.1072468489 + - 1.7988440325 + - 0.3395571793 + - - -2.3536768431 + - 0.7518181106 + - -1.0618894446 + - - 0.3297964531 + - 1.754262793 + - -0.0164339442 + - - 0.1948284387 + - 0.6970275119 + - -1.4098799786 + - - 1.8960025337 + - -1.0542484672 + - -0.6073635011 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index cd98ab7752..7a12c7d3cc 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.13449721367236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.6965956704 + - 0.793900273 + - 0.0080290445 + - - -0.44680201 + - -0.0061314701 + - -0.3420672825 + - - -0.5626404426 + - -1.4506796164 + - 0.1301827712 + - - 0.7781982616 + - 0.6644425402 + - 0.2523311266 + - - 1.9381329019 + - -0.0347893776 + - -0.1801646932 + - - -1.6329864899 + - 1.8215184978 + - -0.3551790382 + - - -2.5846123344 + - 0.3373380404 + - -0.430766777 + - - -1.8440601651 + - 0.8274550435 + - 1.091091238 + - - -0.3163182029 + - -0.0020360996 + - -1.4294182393 + - - 0.3373973516 + - -2.0140664727 + - -0.1104687492 + - - -0.7067392937 + - -1.4859040724 + - 1.2142182504 + - - -1.4163248192 + - -1.9455211434 + - -0.3359332003 + - - 0.7005820195 + - 0.6498477446 + - 1.3485976107 + - - 0.816483037 + - 1.7124058863 + - -0.0697551098 + - - 2.7085548502 + - 0.3680872366 + - 0.2280776016 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 64fa5f9c8d..6aad06d181 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.868857689024637 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4569403605 + - -1.5181469453 + - -0.1841043 + - - -0.4300821176 + - -0.0063083259 + - 0.0275290492 + - - -0.4884672777 + - 0.2421347836 + - 1.470431928 + - - -1.6506223112 + - 0.6326695556 + - -0.6211671193 + - - 0.8407457743 + - 0.587853989 + - -0.603174404 + - - 2.0464565688 + - 0.044124016 + - 0.0216495476 + - - -1.3844483476 + - -1.9305869521 + - 0.2123008851 + - - 0.3690499025 + - -1.9971034003 + - 0.3449345795 + - - -0.3842887494 + - -1.7692914757 + - -1.2453049125 + - - 0.4161510662 + - 0.0022489817 + - 1.8665879628 + - - -0.6189602315 + - 1.2348553027 + - 1.6386593076 + - - -1.6391290378 + - 1.7179937285 + - -0.4869996422 + - - -2.5616848286 + - 0.2431282173 + - -0.1664429106 + - - -1.6795132469 + - 0.4258278895 + - -1.6925501589 + - - 0.8096506863 + - 0.4355938673 + - -1.6912694624 + - - 0.8290967746 + - 1.6672744849 + - -0.4284683701 + - - 2.2797424186 + - -0.8592793747 + - -0.3702988344 + - - 2.8398026459 + - 0.6491174928 + - -0.1402181289 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index e75d717935..591127440a 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.43875868290895 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8148641266 + - 0.8927034803 + - 1.2828271755 + - - 0.6611963731 + - 0.0817059957 + - 5.17541e-05 + - - -0.9132289372 + - -0.8579900036 + - 0.0018932582 + - - -2.1578759712 + - 0.4446489666 + - 0.0008878564 + - - 1.7425261126 + - -0.9957118335 + - -0.0651289496 + - - 0.7582951041 + - 0.9884226671 + - -1.2223323207 + - - 1.786213683 + - 1.3947185139 + - 1.2904709538 + - - 0.0474443197 + - 1.6632855516 + - 1.3657355766 + - - 0.7509971633 + - 0.2471041919 + - 2.1589054084 + - - -3.1215501741 + - -0.0612717698 + - 0.0386735218 + - - -2.1209967511 + - 1.0441920947 + - -0.9069966781 + - - -2.0765278861 + - 1.0881839835 + - 0.8754112105 + - - 2.7287691588 + - -0.5263384112 + - -0.0553611269 + - - 1.6763498046 + - -1.6702712658 + - 0.7900293509 + - - 1.6523473889 + - -1.5870117446 + - -0.977506849 + - - 0.0081250032 + - 1.7796802439 + - -1.1966058955 + - - 1.7402549242 + - 1.4683863597 + - -1.2496388593 + - - 0.6262018892 + - 0.4165666524 + - -2.1412418389 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index 93ee43fda7..3af98cd152 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.152179917265553 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1163083046 + - -0.8404929049 + - -1.4501652455 + - - -0.2418363306 + - -0.3885119587 + - 0.0035314908 + - - -0.9365322269 + - 1.3118888387 + - -0.0712466782 + - - -1.2096824371 + - -1.3024509762 + - 0.7482606605 + - - 1.1179311273 + - -0.398613302 + - 0.7160259319 + - - 2.2331715977 + - 0.3871668609 + - 0.0407367798 + - - 0.484736074 + - -0.1484490507 + - -2.0396925442 + - - 0.359878265 + - -1.8232308418 + - -1.4874085434 + - - -1.0995932438 + - -0.9181286061 + - -1.9155827807 + - - -1.07343307 + - 1.4757134628 + - 1.2528630601 + - - -0.8373563585 + - -2.3306771599 + - 0.733999155 + - - -2.1966338729 + - -1.2823671954 + - 0.2865127125 + - - -1.3131822991 + - -0.9963381112 + - 1.7910861199 + - - 1.4214013839 + - -1.4472180028 + - 0.816831971 + - - 0.9691432038 + - -0.0253143996 + - 1.7336834316 + - - 1.9327153651 + - 1.4208315015 + - -0.1330339069 + - - 2.5122205701 + - -0.0520518693 + - -0.9177920352 + - - 3.1249656975 + - 0.3944225393 + - 0.6681425071 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index 422f0ad59b..6f7516dd89 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.090669561590733 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2521866674 + - -0.8000518708 + - 0.3401160095 + - - -6.70803e-05 + - -0.0050844953 + - -0.0158419502 + - - 0.0007544741 + - 0.1857106931 + - -1.4733330689 + - - 0.004215277 + - 1.3250849637 + - 0.7440036481 + - - 1.2468880112 + - -0.8079760396 + - 0.3403621842 + - - -1.2616139195 + - -1.7482108797 + - -0.1977749912 + - - -2.1526935441 + - -0.2439600708 + - 0.0671624996 + - - -1.2941114782 + - -1.0010253945 + - 1.4119935452 + - - -0.8110500386 + - 0.7271766741 + - -1.7513691277 + - - 0.81628945 + - 0.7216103841 + - -1.7511899344 + - - -0.8776910763 + - 1.9166801694 + - 0.4869975913 + - - 0.8909228595 + - 1.9099690748 + - 0.4882242347 + - - 0.0029333517 + - 1.1688001454 + - 1.8252492176 + - - 1.2506850709 + - -1.755804293 + - -0.1981561426 + - - 2.1508869332 + - -0.2571993468 + - 0.0682186967 + - - 1.2870638301 + - -1.0098466629 + - 1.4121365433 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index c27ff8c64b..f1cc84d2cf 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.127076139691056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8364895103 + - 0.7219605552 + - 1.2528118591 + - - 0.3430746098 + - 0.0058726049 + - 1.35157e-05 + - - -1.4920056494 + - -0.0756512101 + - -7.09707e-05 + - - 0.8368360244 + - 0.7176570949 + - -1.2551098033 + - - 0.8115843043 + - -1.4476074018 + - 0.0025141796 + - - 0.4890676734 + - 1.7563250471 + - 1.2751085349 + - - 0.4776218966 + - 0.222577691 + - 2.1525722899 + - - 1.9299691598 + - 0.7322479418 + - 1.2711697326 + - - -1.7032103078 + - 1.2486106245 + - -0.0009158746 + - - 0.4782964407 + - 0.2150999836 + - -2.1532303636 + - - 0.4893249004 + - 1.7518942278 + - -1.2811673827 + - - 1.9303222645 + - 0.7279336644 + - -1.2731528113 + - - 0.4548721329 + - -1.9745707299 + - 0.8885998381 + - - 1.9033038093 + - -1.4793257113 + - 0.0023920682 + - - 0.454615728 + - -1.9776704974 + - -0.8816190066 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index 30add541e0..930d733ad8 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.89302659729964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9975478308 + - 0.0365851669 + - 0.0001061119 + - - 0.5501289108 + - 0.0166814978 + - -0.0001825313 + - - -0.1903750809 + - 1.1076989642 + - -7.1138e-05 + - - -1.4074043114 + - 0.5943030633 + - 7.76477e-05 + - - -1.3992170345 + - -0.7515375822 + - 8.0088e-05 + - - -0.1432804898 + - -1.0989269387 + - -6.71198e-05 + - - 2.3536058841 + - 0.548286557 + - 0.8907947368 + - - 2.3536832975 + - 0.5535552601 + - -0.8874728832 + - - 2.3335506895 + - -0.9953646923 + - -0.0028792215 + - - -2.3024951265 + - 1.1907819064 + - 0.0001397179 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index 0512a8490f..ab3a6aca90 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.83799378775042 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3942096151 + - -1.175250639 + - 0.3382096389 + - - 0.6113807 + - 0.1296008097 + - 0.4549296308 + - - 1.2998854618 + - 1.2581210413 + - -0.3120632533 + - - -0.7840748637 + - -0.0704178803 + - -0.1193664145 + - - -1.8187650765 + - 0.2389776268 + - 0.7081228428 + - - -0.9622175125 + - -0.4743138805 + - -1.2510549605 + - - 0.9219682672 + - -1.977791245 + - 0.9064347221 + - - 1.4402525732 + - -1.4819580424 + - -0.7065659468 + - - 2.4109296371 + - -1.0429744574 + - 0.7107705366 + - - 0.530674702 + - 0.4100743275 + - 1.5097165341 + - - 0.7510835042 + - 2.1970629345 + - -0.2235071542 + - - 1.3620610143 + - 0.9981937096 + - -1.3689964581 + - - 2.3099956464 + - 1.4149812095 + - 0.0687152054 + - - -1.6707170053 + - 0.6004410371 + - 1.6310399295 + - - -2.7555581828 + - 0.1513181927 + - 0.3537148048 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index 591a069b30..bbcf54cce9 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -383,6 +383,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.831359139665505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2658483069 + - 0.1059035457 + - -2.93158e-05 + - - 0.773938645 + - 0.2176721795 + - 5.6084e-06 + - - -0.2311647285 + - -1.1791462281 + - 2.5651e-05 + - - -1.6635788665 + - -0.2395216443 + - -4.95794e-05 + - - -1.3838468301 + - 1.0891316134 + - -6.7164e-06 + - - 0.0167960755 + - 1.3488592958 + - 3.16558e-05 + - - 2.7074662677 + - 1.1017109545 + - 0.0002360495 + - - 2.6297581189 + - -0.4242859453 + - -0.8812091999 + - - 2.629786989 + - -0.4247768325 + - 0.8808433707 + - - -2.6296264394 + - -0.7169883221 + - -6.77066e-05 + - - -2.14245356 + - 1.8581439928 + - 6.179e-07 + - - 0.448760295 + - 2.3402658616 + - 7.6536e-05 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index 6784bd463a..f798f3f2ce 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.029432512599612 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0841464643 + - 1.2625316388 + - -0.1114700005 + - - 0.4013301034 + - 9.5201e-06 + - 0.3940405396 + - - 1.0840379719 + - -1.2625890816 + - -0.1114299176 + - - -1.3840186099 + - 4.80807e-05 + - 0.0172312953 + - - 0.5945174561 + - 2.1563172726 + - 0.2719681319 + - - 1.0528630342 + - 1.3006879378 + - -1.20283839 + - - 2.1328264511 + - 1.2776277155 + - 0.1949055635 + - - 0.4146725087 + - 2.68459e-05 + - 1.4869829928 + - - 0.594296837 + - -2.1563250534 + - 0.271974705 + - - 1.0528074967 + - -1.3007378657 + - -1.2028010738 + - - 2.132699316 + - -1.277815059 + - 0.1949966981 + - - -1.2474725785 + - -0.0002635496 + - -1.3177330823 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index 85bb67b555..903d4d8add 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.107707708324746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1800003574 + - -0.7911649889 + - 0.1028964522 + - - 0.002041642 + - 0.0406272389 + - -0.3661953975 + - - -0.0629946129 + - 1.3642648686 + - 0.1632786771 + - - 1.3257349774 + - -0.5357836304 + - 0.0896092667 + - - -1.1860912637 + - -0.8488143031 + - 1.1928524912 + - - -2.1245851716 + - -0.3498858 + - -0.2236344297 + - - -1.1284329255 + - -1.8037616147 + - -0.3007906866 + - - -0.0062943205 + - 0.0883021847 + - -1.4635275283 + - - -0.906304971 + - 1.7505399205 + - -0.0913540536 + - - 1.4695786824 + - -1.5380065253 + - -0.315661764 + - - 1.3508823777 + - -0.591431481 + - 1.1793651096 + - - 2.1485469226 + - 0.0968669527 + - -0.241340484 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index b066a181cf..b57283b1ae 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -272,6 +272,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 88.5090086626019 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2537559836 + - -5.0868e-06 + - -3.735e-05 + - - -0.1156779609 + - 2.91421e-05 + - -8.72e-05 + - - -1.3324616377 + - 6.16251e-05 + - -0.00013346 + - - 1.8028859499 + - 0.9297758703 + - -2.09008e-05 + - - 1.8028409665 + - -0.9298126611 + - -2.09928e-05 + - - -2.3951263977 + - 9.12792e-05 + - -0.0001817328 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynylidyne.yml b/input/reference_sets/main/2-Propynylidyne.yml index f0c63a39ef..933bd57722 100644 --- a/input/reference_sets/main/2-Propynylidyne.yml +++ b/input/reference_sets/main/2-Propynylidyne.yml @@ -142,6 +142,40 @@ calculated_data: - C - C - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 177.79748241221455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1447577584 + - 0.0008569892 + - 0.0 + - - -0.0907506748 + - -9.4728e-05 + - 0.0 + - - -1.4222864812 + - -0.0001912764 + - 0.0 + - - 2.2096763853 + - -0.0034259086 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + symbols: + - C + - C + - C + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index 5788cc4fc0..e1ca0a37e8 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.442168308954024 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7992673041 + - -1.5143866261 + - 0.2457579935 + - - -0.7948680684 + - -0.0051848082 + - 0.010833571 + - - -0.8711042441 + - 0.7286203208 + - 1.3484366466 + - - -2.0027016885 + - 0.3766757872 + - -0.8490974518 + - - 0.4602166009 + - 0.4175087499 + - -0.7667133666 + - - 2.0674584505 + - 0.0800581131 + - 0.011666266 + - - -1.7345138158 + - -1.8225632421 + - 0.7172829138 + - - 0.018677219 + - -1.8138979288 + - 0.9024580387 + - - -0.7034819222 + - -2.0601560906 + - -0.6968518282 + - - -0.9004626106 + - 1.8109568175 + - 1.1985287681 + - - -1.7746998732 + - 0.4398854901 + - 1.8892467719 + - - -0.0094966392 + - 0.4950996259 + - 1.9747771104 + - - -2.0185181008 + - 1.4506042346 + - -1.0497006147 + - - -2.9332325209 + - 0.1162029934 + - -0.3409325791 + - - -1.9850438649 + - -0.1471389377 + - -1.8077085169 + - - 0.4496069787 + - 1.5002183227 + - -0.9109508871 + - - 0.4558069593 + - -0.0345949474 + - -1.759578738 + - - 2.1023712083 + - -1.2349466886 + - -0.2385350509 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index 11a75908d5..f8b5d99ee0 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -383,6 +383,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -74.73983847218108 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8875933178 + - -0.5560472398 + - -0.0004006306 + - - 0.6913353783 + - 0.3462040225 + - -4.5425e-06 + - - 0.744650563 + - 1.5502918427 + - 0.000448192 + - - -0.6913148415 + - -0.3461486294 + - -4.4479e-06 + - - -0.7445717878 + - -1.5502414294 + - 0.0004480386 + - - -1.8876578791 + - 0.5559867662 + - -0.0003992139 + - - 1.8564042415 + - -1.2104596942 + - -0.872334282 + - - 2.7939381731 + - 0.0426819009 + - -0.0018835476 + - - 1.8582239623 + - -1.2085360322 + - 0.8730638797 + - - -2.793890065 + - -0.0429172168 + - -0.0018196528 + - - -1.8583974823 + - 1.2085152305 + - 0.873038433 + - - -1.8566448843 + - 1.2103429883 + - -0.8723816657 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 755e133ee5..37ea6c0f56 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -426,6 +426,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.329357537712816 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0566474623 + - -1.253051037 + - 0.2154807229 + - - -1.3724874295 + - -0.5781737499 + - -0.1791972056 + - - -1.171086747 + - 0.8960835397 + - 0.0599052022 + - - 0.1002321487 + - 1.2742939719 + - 0.0839643829 + - - 1.264655301 + - -0.0329268388 + - -0.0912598474 + - - 0.1481076234 + - -2.1570502837 + - -0.3529449991 + - - -0.0510927838 + - -1.493398471 + - 1.2791862041 + - - -2.2050286602 + - -0.9899815593 + - 0.3926573342 + - - -1.591608602 + - -0.746589637 + - -1.2400633775 + - - -1.9971899092 + - 1.5905926036 + - 0.1278824852 + - - 0.4622644563 + - 2.2883404208 + - 0.1725212975 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index 49d8b5b1a7..04838e83f5 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -705,6 +705,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.23682460350154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9732053324 + - -1.1823582704 + - 0.8503094835 + - - -0.70019884 + - -0.3214239043 + - -0.381612101 + - - -1.8027909393 + - 0.7214167047 + - -0.5483078879 + - - 0.700193093 + - 0.3214231183 + - -0.381607592 + - - 1.802793078 + - -0.7214077101 + - -0.5483104392 + - - 0.9732006378 + - 1.1823479689 + - 0.8503194861 + - - -1.928942333 + - -1.6994447218 + - 0.7479473562 + - - -0.2041649316 + - -1.940334365 + - 1.0039583522 + - - -1.0295330185 + - -0.570253622 + - 1.7530738208 + - - -0.7344539412 + - -0.9775266516 + - -1.2594726812 + - - -1.8652656105 + - 1.3767544097 + - 0.323075273 + - - -2.7761331172 + - 0.2410777537 + - -0.6639675539 + - - -1.6293214157 + - 1.34601926 + - -1.4269963209 + - - 0.7344618334 + - 0.9775334862 + - -1.2594631581 + - - 1.8653944905 + - -1.3766612315 + - 0.3231268931 + - - 2.7761024122 + - -0.2410390799 + - -0.6641213266 + - - 1.629259315 + - -1.3460987212 + - -1.4269233424 + - - 1.0290275931 + - 0.5702996318 + - 1.7531534222 + - - 0.2044358172 + - 1.9406604314 + - 1.0036883144 + - - 1.929182724 + - 1.6990259776 + - 0.7481752543 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index 72136687ee..c93b5c0786 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -426,6 +426,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.613660855900523 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0048266398 + - -1.3413561168 + - 0.0001489163 + - - -1.2402810238 + - -1.25051e-05 + - -0.0001023614 + - - -0.0048677183 + - 1.3413491194 + - 0.0001481947 + - - 1.3305837395 + - 0.6610887578 + - -8.71862e-05 + - - 1.3306070643 + - -0.6610589635 + - -8.93792e-05 + - - -0.1348523768 + - -1.9706118698 + - -0.881883514 + - - -0.1346885735 + - -1.9702000721 + - 0.8825067551 + - - -0.1347339818 + - 1.9701963155 + - 0.882504 + - - -0.1348924662 + - 1.9706034944 + - -0.8818864017 + - - 2.2373166069 + - 1.2534594735 + - -0.0001615015 + - - 2.2373684986 + - -1.253384042 + - -0.0001648291 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 7d855a4707..85dc0d3914 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -612,6 +612,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.188605792878732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4264760596 + - 1.1645538347 + - 0.1788989739 + - - 0.9778275079 + - 0.991288848 + - -0.2482483902 + - - 0.6099839824 + - -0.7717060844 + - -0.3906805867 + - - 0.724748988 + - -1.3396215606 + - 0.979096724 + - - -1.1745830018 + - -0.6173809714 + - -0.7374586458 + - - -1.9282876843 + - 0.0039046259 + - 0.3894776967 + - - -2.6950365736 + - 1.0768717273 + - 0.2652483081 + - - 2.6591432806 + - 2.221187594 + - 0.3098772525 + - - 3.1115490304 + - 0.7545090094 + - -0.5644813053 + - - 2.6020276399 + - 0.6536253133 + - 1.1249308448 + - - 0.7798301688 + - 1.4384680332 + - -1.2257467128 + - - 0.2873964059 + - 1.4123122806 + - 0.4833090583 + - - -1.4905350335 + - -1.6502824019 + - -0.8999742975 + - - -1.2865559189 + - -0.0676839986 + - -1.6743266398 + - - -1.8061776117 + - -0.4773262269 + - 1.3536238752 + - - -2.8260646426 + - 1.5748866526 + - -0.6891894193 + - - -3.2267267888 + - 1.489145192 + - 1.1125852819 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index 3cf97e1b27..a23eebac75 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.636982974505656 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3855378087 + - -1.4174983343 + - -0.3258973379 + - - -1.1498054314 + - -0.0409457808 + - 0.2894356482 + - - -2.4775857883 + - 0.6659046266 + - 0.5435151249 + - - -0.2551267135 + - 0.835732334 + - -0.5859759292 + - - 1.1109116044 + - 0.2526468713 + - -0.9247721332 + - - 2.1921141787 + - -0.0528932421 + - 0.5050297106 + - - -2.0678028172 + - -2.0053748426 + - 0.2902145352 + - - -0.4621774673 + - -1.990452538 + - -0.4289965803 + - - -1.8327956297 + - -1.3233829583 + - -1.3197626974 + - - -0.648423681 + - -0.1727966761 + - 1.2538551121 + - - -3.1138795319 + - 0.0835286465 + - 1.2117566626 + - - -3.0220992748 + - 0.809709873 + - -0.3938391718 + - - -2.3235589011 + - 1.6477467497 + - 0.9947445569 + - - -0.7789784972 + - 1.0364106725 + - -1.5290364327 + - - -0.1121748295 + - 1.8003693337 + - -0.0914396866 + - - 1.0266020856 + - -0.6643358405 + - -1.506191628 + - - 1.6729580333 + - 0.9594385777 + - -1.535928372 + - - 1.5313684765 + - -1.109607425 + - 0.9963160963 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index 21fb967e9e..b14b7e4320 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.067488257452275 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1700347116 + - 1.6040407407 + - 0.4190891616 + - - 0.4407972005 + - 0.2785111147 + - 0.5903181587 + - - 1.3218695063 + - -1.0689308485 + - -0.2748190516 + - - -1.0574315651 + - 0.3624906328 + - 0.2555098593 + - - -1.3330940683 + - 0.6427011515 + - -1.2180597805 + - - -1.8049282604 + - -0.8847376837 + - 0.7129232017 + - - 1.2123279223 + - 1.9016943136 + - -0.6298191908 + - - 0.6567626841 + - 2.3940739794 + - 0.9725572714 + - - 2.1933630173 + - 1.5314609534 + - 0.7845756032 + - - 0.5219422078 + - -0.0246076844 + - 1.6382751418 + - - 1.4365358901 + - -0.4459098376 + - -1.4562993218 + - - -1.4329969668 + - 1.2136467526 + - 0.837266792 + - - -1.0151776908 + - -0.1999870403 + - -1.8353967556 + - - -2.4024222165 + - 0.7848886789 + - -1.3813953302 + - - -0.8241427045 + - 1.5403466867 + - -1.5722156905 + - - -2.877207115 + - -0.7764486926 + - 0.5416337466 + - - -1.6507918457 + - -1.0730949846 + - 1.7777338017 + - - -1.4603733923 + - -1.761205286 + - 0.161505153 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index bc238ae5b4..74468a8c63 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.43692669033517 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9423369143 + - -0.513014109 + - 0.4463719259 + - - 0.7441426619 + - 0.2582071567 + - -0.0523136928 + - - -0.6218056268 + - -0.2326571066 + - 0.4043907767 + - - -1.0702425149 + - -1.3476643321 + - -0.5489637021 + - - -1.6369153441 + - 0.9001326478 + - 0.4417513952 + - - 0.8636787053 + - 1.2097091019 + - -0.7862197949 + - - 2.8237650092 + - -0.253728017 + - -0.1343337163 + - - 1.7645458724 + - -1.5887143421 + - 0.4114628986 + - - 2.112687789 + - -0.2490104935 + - 1.4933691768 + - - -0.5027636435 + - -0.6635955096 + - 1.4040635526 + - - -0.3522626797 + - -2.1679768327 + - -0.5919213751 + - - -2.0277124136 + - -1.7571162299 + - -0.2255950249 + - - -1.1931518256 + - -0.9485180301 + - -1.5572443826 + - - -1.7391805267 + - 1.3471842352 + - -0.5466095935 + - - -1.3291804473 + - 1.6877054386 + - 1.1299618148 + - - -2.6112733194 + - 0.5260714251 + - 0.759184791 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index 54f57a0812..80cdd678fc 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.841120553725627 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5728971902 + - -0.0275206716 + - 0.0002567381 + - - 1.2625829141 + - 0.7437790291 + - -0.0003918152 + - - -1.0249e-06 + - -0.0814900958 + - -5.92984e-05 + - - -1.2625820728 + - 0.7437817305 + - 0.0002870202 + - - -2.5728958045 + - -0.0275196458 + - -6.74258e-05 + - - -2.4491e-06 + - -1.4091010385 + - -6.57218e-05 + - - 2.6595499124 + - -0.6641333581 + - -0.8814379866 + - - 3.4192800931 + - 0.6595798345 + - 5.3804e-05 + - - 2.6591704598 + - -0.6631938553 + - 0.8826689838 + - - 1.2290174377 + - 1.4106259163 + - 0.8684645994 + - - 1.2292379489 + - 1.4095373944 + - -0.8700953955 + - - -1.2291228116 + - 1.4104944635 + - -0.8686772781 + - - -1.2291269681 + - 1.4096728119 + - 0.8698837189 + - - -2.6593503213 + - -0.6632562405 + - -0.8824154379 + - - -2.6593644158 + - -0.6640699136 + - 0.8816909353 + - - -3.4192809145 + - 0.6595780604 + - 0.0002586058 + - - 0.9196782753 + - -1.978203282 + - -0.0002563065 + - - -0.9196812143 + - -1.9782076785 + - 0.000104775 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index c2fb0e5fbc..d0b69f14c8 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -426,6 +426,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.26052142454581 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1223819464 + - 0.0256163047 + - 3.12802e-05 + - - 0.6315306159 + - 0.0255170293 + - -6.65861e-05 + - - -0.025823904 + - -1.099154292 + - -5.1309e-05 + - - -1.3694743761 + - -0.7632189454 + - 3.44559e-05 + - - -1.4767373825 + - 0.5681913512 + - 3.34568e-05 + - - -0.2568733088 + - 1.1417719731 + - -2.59176e-05 + - - 2.5071002825 + - 0.541912074 + - -0.8797798143 + - - 2.5069430309 + - 0.5378623236 + - 0.8822904737 + - - 2.4923579788 + - -0.997215615 + - -0.0022298851 + - - -2.4795373365 + - 0.9615413805 + - 4.85298e-05 + - - -0.0121128455 + - 2.1891514946 + - -7.9189e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index 174fa52b67..ed06c09cc7 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -383,6 +383,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.731667573873185 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4642305776 + - -0.194198256 + - -2.7906e-06 + - - 0.974260837 + - -0.0275048899 + - 4.2595e-06 + - - 0.0759921297 + - -1.0510673597 + - 3.3643e-06 + - - -1.5433613164 + - -0.4958364109 + - -1.666e-06 + - - -1.0379520111 + - 1.1367125031 + - -1.0253e-06 + - - 0.3170267429 + - 1.240234656 + - 1.9607e-06 + - - 2.7422994688 + - -1.2473881728 + - 0.0001139321 + - - 2.910749607 + - 0.2729002473 + - 0.8795377531 + - - 2.9107178161 + - 0.2726943069 + - -0.8796696522 + - - 0.2900632597 + - -2.1083496358 + - 6.3537e-06 + - - -1.7641243416 + - 1.9331066461 + - -8.329e-07 + - - 0.8427255948 + - 2.1853592615 + - 4.4899e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index 6b7205c088..0c0f37d907 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.743080989100147 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.4888330447 + - -1.2254505084 + - 0.3003126752 + - - -0.8772759623 + - -1.013748272 + - -0.3256018153 + - - -1.4361564895 + - 0.3346287102 + - 0.123116321 + - - -0.3454853605 + - 1.3674655095 + - 0.0659344982 + - - 0.9331893405 + - 1.037388876 + - -0.0822686169 + - - 1.4218668594 + - -0.2310590854 + - -0.1203574731 + - - 0.4116566154 + - -1.1857798511 + - 1.393383455 + - - 0.9274699179 + - -2.1796959216 + - 0.0146470972 + - - -0.7686890052 + - -1.0310388125 + - -1.4128621932 + - - -1.5394837565 + - -1.8349665915 + - -0.0464984561 + - - -2.266708317 + - 0.6340465361 + - -0.5200327411 + - - -1.8451931382 + - 0.25854814 + - 1.1357645278 + - - -0.5971165429 + - 2.4187765673 + - 0.103041835 + - - 1.7245019139 + - 1.7668767258 + - -0.1935421129 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index a920b9a768..d914197f51 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.01054760322732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2118319736 + - -0.1862402258 + - 0.0 + - - 1.0463028807 + - -0.0056574508 + - 0.0 + - - 0.0533374765 + - 1.1504741974 + - 0.0 + - - 0.0417690453 + - -0.9642729249 + - 0.0 + - - -0.9519276155 + - 0.0312397194 + - 0.0 + - - -2.2514874926 + - -0.1554231363 + - 0.0 + - - 0.0892229626 + - 1.7689793213 + - -0.8940111663 + - - 0.0892229626 + - 1.7689793213 + - 0.8940111663 + - - -2.9167086697 + - 0.6945141432 + - 0.0 + - - -2.6678973702 + - -1.1521667363 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index 8ecf2f0304..8c6f7aad58 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -426,6 +426,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.311961230475514 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4305539697 + - -0.167067631 + - -2.52314e-05 + - - 0.942415219 + - -0.0379845302 + - 4.32232e-05 + - - 0.0451323078 + - -1.0593542857 + - 3.43235e-05 + - - -1.5523629948 + - -0.4458623034 + - -1.85712e-05 + - - -0.9108271263 + - 1.1441891942 + - -4.7528e-06 + - - 0.3812827361 + - 1.2193867928 + - 2.24236e-05 + - - 2.7352261886 + - -1.212371453 + - 0.0009954763 + - - 2.8525994654 + - 0.3220511549 + - 0.8783673601 + - - 2.8523859341 + - 0.3202240427 + - -0.8795468725 + - - 0.2458097255 + - -2.1178567737 + - 4.52747e-05 + - - -1.5608387714 + - 2.0073458496 + - -6.4399e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 4f563a1ff2..8e6ef38d2c 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -364,6 +364,65 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.83334300589088 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.2227211837 + - -0.1507337493 + - 0.0 + - - 2.0795683708 + - -0.0446090732 + - 0.0 + - - 0.6473521163 + - 0.045276019 + - 0.0 + - - -0.1786082775 + - -1.0382239911 + - 0.0 + - - -1.7964231751 + - -0.5121734758 + - 0.0 + - - -1.2492917371 + - 1.1173378397 + - 0.0 + - - 0.0344759823 + - 1.2729432927 + - 0.0 + - - 0.0978125312 + - -2.0789603753 + - 0.0 + - - -1.9495447282 + - 1.9395844175 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index 4013103b7f..332120a4cc 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.92528121507882 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1491711222 + - 0.0068209809 + - -0.0004066323 + - - 0.667239042 + - 0.109049315 + - -0.0001543135 + - - -0.0166237434 + - 1.171380936 + - -0.0019191151 + - - -1.42634026 + - 0.7673587009 + - 0.0021541714 + - - -1.392150306 + - -0.7726460823 + - -0.0028236974 + - - 0.0142502513 + - -1.086500311 + - 0.0030377269 + - - 2.4828692906 + - -0.547080091 + - -0.8779975361 + - - 2.5824847992 + - 1.0021565454 + - -0.004746557 + - - 2.4834276784 + - -0.5393731671 + - 0.8818276338 + - - -1.9224938505 + - 1.1714626148 + - 0.8852902133 + - - -1.9301635128 + - 1.1769419857 + - -0.8739356795 + - - -1.8360723173 + - -1.2141631818 + - -0.894327724 + - - -1.8452054836 + - -1.2211062568 + - 0.8804044705 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index 4dacba57e6..b055c9b159 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -426,6 +426,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.26168783364311 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0958084255 + - 0.0140420242 + - 6.06736e-05 + - - 0.6150171563 + - 0.1110058373 + - -0.0001084114 + - - -0.254499913 + - 1.1484880236 + - -5.48748e-05 + - - -1.5242971418 + - 0.5133438427 + - 7.01039e-05 + - - -1.4243058899 + - -0.7824174743 + - 3.88519e-05 + - - -0.0638296807 + - -1.0454987613 + - -6.40296e-05 + - - 2.4441463662 + - -0.5276865526 + - -0.8795000653 + - - 2.4444544186 + - -0.5208672315 + - 0.8836939955 + - - 2.5346718561 + - 1.0090698475 + - -0.0038029801 + - - -0.0281583705 + - 2.1996334709 + - -9.0042e-05 + - - -2.5065067576 + - 0.9594845089 + - 0.000134418 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index 29787626b8..5e8e1ad59a 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -302,6 +302,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.964828662365775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1634554975 + - -0.1478661868 + - -2.1684e-05 + - - -0.2330775298 + - 0.3979014518 + - -2.8781e-05 + - - -1.2269784781 + - -0.276938895 + - 5.9747e-06 + - - 1.6975907434 + - 0.2219623789 + - 0.8780799556 + - - 1.6985512971 + - 0.2238848223 + - -0.8767081302 + - - 1.148544587 + - -1.2351864974 + - -0.0011402442 + - - -0.3111266091 + - 1.5046388669 + - 2.3411e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index 368e58b0fa..e649ee526c 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.151744827577203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8313599721 + - -0.0928908976 + - 6.8485e-06 + - - 0.4153045463 + - 0.3722555249 + - -2.05404e-05 + - - -0.5276326518 + - -0.4695873875 + - -1.82468e-05 + - - -1.7714758359 + - 0.1692007125 + - 1.06307e-05 + - - 2.3578576566 + - 0.282777383 + - 0.8791933107 + - - 2.3581751851 + - 0.2835621636 + - -0.8786484174 + - - 1.8699291117 + - -1.1803091737 + - -0.0004557944 + - - 0.1891596618 + - 1.4387252403 + - -3.446e-06 + - - -2.3898734763 + - -0.5674373649 + - 3.91801e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index d9ca0657a2..f64829ddc8 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -333,6 +333,60 @@ calculated_data: - H - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -101.1638888361865 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3894780998 + - -0.120675616 + - -0.0001539995 + - - -0.0891363118 + - 0.1256596227 + - -0.0004639468 + - - -0.6280430734 + - 1.1987769296 + - 6.93554e-05 + - - 1.9150918567 + - 0.8283891963 + - -0.0147894692 + - - 1.6640015321 + - -0.6898761039 + - 0.8874832057 + - - 1.6617145242 + - -0.7175137624 + - -0.8699492901 + - - -0.7868594372 + - -1.0319233928 + - -0.0001007076 + - - -1.7236385565 + - -0.7857316645 + - 0.0012140487 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index b27b9f3148..13a15b1865 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.826475976822856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2837036049 + - -0.6108856746 + - -0.0018535794 + - - -3.617e-06 + - 0.1846509083 + - -6.12176e-05 + - - 2.30848e-05 + - 1.3913192421 + - 1.16776e-05 + - - -1.2837276517 + - -0.6108492521 + - 0.0018302182 + - - 2.1339720586 + - 0.0572435069 + - -0.108682368 + - - 1.3700779078 + - -1.1663062418 + - 0.9346823157 + - - 1.2777196861 + - -1.3449779995 + - -0.80949412 + - - -1.3693999999 + - -1.1678302255 + - -0.9338328028 + - - -2.1340702269 + - 0.0574392529 + - 0.1070495177 + - - -1.2783181207 + - -1.3436181188 + - 0.8106915096 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 085084f1ee..0e9dbfcf72 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -365,6 +365,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.239507620911151 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3509308567 + - -0.3587837978 + - -2.80318e-05 + - - -0.0831771272 + - 0.120125226 + - -0.0001151294 + - - -0.359201352 + - 1.3157298885 + - -3.2799e-06 + - - -1.1293153561 + - -0.8652556054 + - 2.8993e-06 + - - 2.0184093709 + - 0.4984586278 + - -0.0044271076 + - - 1.5457682083 + - -0.9785011389 + - -0.8770001849 + - - 1.5476872166 + - -0.9704883973 + - 0.8821695696 + - - -2.1551659734 + - -0.5270451225 + - 0.0003650308 + - - -0.9137182468 + - -1.9247780144 + - -0.000239498 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index ccf4fd0885..f4be61737d 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -302,6 +302,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.474958173546675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.314846539 + - -0.9933853663 + - 7.33719e-05 + - - 0.4687914735 + - 0.240796424 + - 0.0001736094 + - - 0.8286608537 + - 1.3641960252 + - -4.4274e-05 + - - -1.2853623024 + - -0.1474624596 + - -7.519e-06 + - - 1.0814918982 + - -1.5883565335 + - -0.8819677182 + - - 2.3637798888 + - -0.7086679657 + - 0.0047036376 + - - 1.0747724488 + - -1.5941482358 + - 0.8762642071 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 06cf356700..e585d3fb54 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -272,6 +272,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.6196837571322481 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1644998685 + - -0.0985623162 + - 2.0425e-06 + - - -0.2480007044 + - 0.4342794631 + - 3.9874e-06 + - - -1.2529229676 + - -0.1750996094 + - -9.015e-07 + - - 1.6788785851 + - 0.2881736871 + - -0.8784569779 + - - 1.1665196187 + - -1.1900713552 + - 0.0001309282 + - - 1.6789905527 + - 0.288391662 + - 0.8782970822 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 9ba6459221..bfb25eb0ab 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -209,6 +209,40 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.461114913811606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 6.43e-08 + - 2.3e-09 + - 0.5976877139 + - - -3.69e-08 + - -3.05e-08 + - -0.5976877223 + - - -1.913e-07 + - 4.91e-08 + - 1.6610622379 + - - 2.72e-08 + - 1.2e-07 + - -1.6610621878 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index bc75cbff82..ee58369ed1 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -747,6 +747,150 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.951000178474757 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3679247897 + - -1.063611023 + - -0.3531036416 + - - -1.4026011186 + - 0.1264790002 + - 0.611801256 + - - -0.373092299 + - -0.0927975154 + - 1.7255544986 + - - 1.0282399139 + - -0.2203294709 + - 1.118031875 + - - 1.0568220017 + - -1.4095754422 + - 0.1521095149 + - - 0.0309108894 + - -1.192270587 + - -0.9653524224 + - - 0.3732819664 + - 0.0935266355 + - -1.7256781222 + - - 0.3428162898 + - 1.2862021296 + - -0.7637338928 + - - -1.0570824101 + - 1.4090677058 + - -0.1523288762 + - - 1.3683843536 + - 1.063199288 + - 0.3530190819 + - - -2.1111317026 + - -0.9251930025 + - -1.1447695922 + - - -1.6294389657 + - -1.9840564823 + - 0.1787934392 + - - -2.401441067 + - 0.2168895558 + - 1.0476142319 + - - -0.6194401264 + - -0.9976685157 + - 2.2903418951 + - - -0.4001240856 + - 0.7453299339 + - 2.4291698897 + - - 1.7600647095 + - -0.3772697544 + - 1.9152743016 + - - 2.0582341258 + - -1.5195026426 + - -0.2760251811 + - - 0.8323153964 + - -2.335390514 + - 0.6915529055 + - - 0.0530595288 + - -2.0422101218 + - -1.6531328154 + - - 1.364772268 + - 0.0055556686 + - -2.1811255078 + - - -0.343688547 + - 0.2498384356 + - -2.5378100897 + - - 0.5866662325 + - 2.2028246539 + - -1.3082299136 + - - -1.7948506888 + - 1.584486319 + - -0.9417442087 + - - -1.0958095704 + - 2.2693960652 + - 0.5233724356 + - - 2.3743496244 + - 0.9897750866 + - -0.0722074021 + - - 1.3679340835 + - 1.9178509907 + - 1.0370099851 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 6235970be9..3ac86dbc66 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -302,6 +302,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.22569949348308 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.867e-07 + - -2.064e-07 + - 1.3000852396 + - - 2.873e-06 + - 2.7918e-06 + - 7.1e-09 + - - -2.748e-07 + - -6.79e-07 + - -1.3000852278 + - - 0.9284004166 + - 0.0 + - 1.8567460165 + - - -0.9284076542 + - -4.4063e-06 + - 1.8567365433 + - - 1.831e-07 + - -0.9284075061 + - -1.8567367252 + - - -4.4144e-06 + - 0.928400474 + - -1.8567459474 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index b79649f456..6134c2b6d2 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -334,6 +334,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.16695321997853 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.218441391 + - 0.0 + - 0.1968269506 + - - 0.0 + - 0.0 + - -0.4462359072 + - - -1.218441391 + - -1.81e-08 + - 0.1968269506 + - - 1.2734689 + - 0.0 + - 1.2779799697 + - - 2.1473669461 + - 0.0 + - -0.3541808937 + - - 0.0 + - 0.0 + - -1.5321069782 + - - -2.1473669461 + - 1.97e-07 + - -0.3541808937 + - - -1.2734689 + - -5.95e-08 + - 1.2779799697 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index cf948827eb..0c909f1a4d 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -179,6 +179,35 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.76310281138386 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1413637241 + - - -0.8042031521 + - -0.0 + - -0.4947730342 + - - 0.8042031521 + - 0.0 + - -0.4947730342 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index c24d4e06f0..5870d6d39e 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -272,6 +272,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.21682368163301 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7252772503 + - 0.0719574206 + - 0.0 + - - 0.653759911 + - -0.0931443339 + - 0.0 + - - -1.2413008003 + - -0.1035152001 + - 0.931057427 + - - -1.2413008003 + - -0.1035152001 + - -0.931057427 + - - 1.1289727846 + - 0.2136480645 + - -0.8338006589 + - - 1.1289727846 + - 0.2136480645 + - 0.8338006589 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index b345959511..7432083bfd 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -271,6 +271,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 176.80246707662334 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6720832691 + - - 0.0 + - 0.0 + - -0.5977408435 + - - 0.9420975394 + - 0.0 + - 1.2078822491 + - - -0.9420975394 + - -4.49e-08 + - 1.2078822491 + - - -0.8653598168 + - 0.0 + - -1.1320389971 + - - 0.8653598168 + - -4.17e-08 + - -1.1320389971 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 90c40b02dc..72fb6bc7be 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -209,6 +209,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.470329246060919 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.56377e-05 + - 2.79707e-05 + - -0.1124158001 + - - 0.1856048665 + - -0.9220995173 + - 0.2622468162 + - - 0.7059946692 + - 0.6216110558 + - 0.2623160981 + - - -0.8914900714 + - 0.3002926667 + - 0.2623476865 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 6b60800603..5878a7c198 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -240,6 +240,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 147.47222995340667 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 9.5277e-06 + - -4.09731e-05 + - 3.49566e-05 + - - 0.7700760783 + - -0.6743855759 + - -0.0068210141 + - - 0.3250977954 + - 0.8845199205 + - 0.3992968062 + - - -0.3246100254 + - 0.1570730612 + - -0.9578039593 + - - -0.7706305423 + - -0.3669205943 + - 0.5650834706 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index a40cf18342..7d9566b63b 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.742908306997656 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.3251632191 + - 2.63983e-05 + - 0.0752783799 + - - -0.930498525 + - 5.811e-06 + - 0.0100744509 + - - -0.2199986255 + - -1.2002622124 + - 0.0066536111 + - - 1.1648311617 + - -1.1950626109 + - -0.0038748379 + - - 1.8702443215 + - -7.4356e-06 + - -0.0091851836 + - - 1.1648404024 + - 1.1950556128 + - -0.0038683054 + - - -0.219987204 + - 1.2002693131 + - 0.0066672957 + - - -2.7627621503 + - 0.8337282221 + - -0.2825250045 + - - -2.7627580938 + - -0.8338891219 + - -0.2820311502 + - - -0.7611289105 + - -2.1395553511 + - 0.0160869582 + - - 1.6977082267 + - -2.1377281419 + - -0.0078927434 + - - 2.9518790397 + - -1.18988e-05 + - -0.0176791448 + - - 1.6977268213 + - 2.1377160626 + - -0.0078632674 + - - -0.7611115858 + - 2.1395645729 + - 0.0161535082 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 5cba35f906..cc7ec97cec 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.93020947064179 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7444763323 + - -0.3278775804 + - 0.0003826575 + - - 1.7510968008 + - 0.6773023253 + - -0.0003569076 + - - 0.4509073961 + - 0.2758298189 + - -0.0002125575 + - - 0.0412352648 + - -1.051771033 + - -0.0002278876 + - - -1.3194946979 + - -1.3447452165 + - -5.55721e-05 + - - -2.2658891651 + - -0.3367761568 + - 0.0001525345 + - - -1.843776384 + - 0.9893540412 + - 0.0001538178 + - - -0.4977807843 + - 1.2973639669 + - -3.8513e-05 + - - 3.6990964104 + - 0.1912051935 + - 0.0004818615 + - - 2.6755133886 + - -0.9569367819 + - 0.8920638806 + - - 2.676155777 + - -0.9577280073 + - -0.8907869573 + - - 0.7596208328 + - -1.8583482613 + - -0.0003858941 + - - -1.6332489325 + - -2.3811292242 + - -7.80201e-05 + - - -3.3207940033 + - -0.5762644014 + - 0.000319446 + - - -2.5722581294 + - 1.7901442039 + - 0.0003313077 + - - -0.150927521 + - 2.3223716341 + - -1.72409e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index f43918c6cf..ce3cb0d6b8 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -178,6 +178,35 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.66393284416888 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1471401675 + - - -0.793677885 + - -0.0 + - -0.5149905863 + - - 0.793677885 + - 0.0 + - -0.5149905863 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index a59b271555..09c3f170d0 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.9298809895563639 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2041246539 + - 0.2439620036 + - 0.0 + - - 1.3230604088 + - 1.3208995809 + - 0.0 + - - -0.0415722929 + - 1.0970628064 + - 0.0 + - - -0.5266346538 + - -0.2081366079 + - 0.0 + - - 0.3548494214 + - -1.2817698753 + - 0.0 + - - 1.7235452018 + - -1.0570412589 + - 0.0 + - - -1.9862203925 + - -0.4648121086 + - 0.0 + - - -2.8305329521 + - 0.3936592188 + - 0.0 + - - 3.2718658083 + - 0.4232726858 + - 0.0 + - - 1.7074833309 + - 2.3325209934 + - 0.0 + - - -0.7498132463 + - 1.915336585 + - 0.0 + - - -0.035841313 + - -2.2933201291 + - 0.0 + - - 2.4127585015 + - -1.8910221149 + - 0.0 + - - -2.2691035453 + - -1.5370490115 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index b9b8127491..a516f15dc8 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -383,6 +383,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.466915876556307 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.106488293 + - -1.3839532552 + - -0.0002513333 + - - -1.1450446059 + - -0.7841373724 + - -0.000169302 + - - -1.251524274 + - 0.5995396924 + - -0.0001017427 + - - -0.1060658761 + - 1.3833025837 + - -0.0001164627 + - - 1.1454670411 + - 0.7834866805 + - -0.0001984642 + - - 1.251946796 + - -0.6001902516 + - -0.0002660254 + - - 0.1893893348 + - -2.4635088925 + - -0.0003035213 + - - -2.0380547408 + - -1.3960245614 + - -0.0001577563 + - - -2.2275869581 + - 1.0678310022 + - -3.79111e-05 + - - -0.1889679652 + - 2.4628581712 + - -6.40659e-05 + - - 2.0384773888 + - 1.3953736575 + - -0.0002096096 + - - 2.2280089323 + - -1.0684827412 + - -0.0003295228 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index 9735d641aa..e15bd3965f 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.02706269117051 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2726436714 + - -0.0830264618 + - -7.65428e-05 + - - 0.5060398192 + - 4.73546e-05 + - 1.62255e-05 + - - -0.191752163 + - 1.2029326584 + - -2.87421e-05 + - - -1.5781359614 + - 1.2003858629 + - -1.72711e-05 + - - -2.2804823185 + - 0.0045241042 + - -6.7675e-06 + - - -1.5826601567 + - -1.1946628093 + - 1.5137e-05 + - - -0.1971959257 + - -1.201058263 + - 4.83506e-05 + - - 2.4874875626 + - 1.237933572 + - 0.0010447709 + - - 0.3455589788 + - 2.1429601285 + - -9.15927e-05 + - - -2.1107835124 + - 2.1428024737 + - -3.50411e-05 + - - -3.3624211064 + - 0.0069237587 + - -1.14873e-05 + - - -2.1189897835 + - -2.1348912724 + - 3.55708e-05 + - - 0.341969355 + - -2.1403187188 + - 0.0001208698 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 12658c6ece..89f1479e15 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -520,6 +520,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.08088707281462 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8267135732 + - -0.000543322 + - 0.001004457 + - - 1.1264464665 + - 1.2044792855 + - 0.000812402 + - - -0.2511169399 + - 1.2107059526 + - 0.0006839052 + - - -0.9869390478 + - -0.0003292635 + - 0.0007440394 + - - -0.2512935728 + - -1.2114738121 + - 0.0009395704 + - - 1.1262681506 + - -1.2054625274 + - 0.0010671285 + - - -2.3876481256 + - -0.0002625913 + - 0.0006144 + - - 2.9087808977 + - -0.0006243641 + - 0.0011046342 + - - 1.6684596638 + - 2.1416715277 + - 0.0007625729 + - - -0.792430339 + - 2.1491011079 + - 0.0005337341 + - - -0.7927552891 + - -2.1497834266 + - 0.0009894458 + - - 1.6681336378 + - -2.1427401956 + - 0.0012168324 + - - -2.9431860042 + - -0.927123297 + - 0.0006582369 + - - -2.9431554811 + - 0.9266154776 + - 0.0004695048 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 5074b05130..2a36dcd89c 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.14091451629835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8699218405 + - -1.72778e-05 + - 2.5004e-06 + - - 1.1327892217 + - 1.1911915826 + - 1.413e-07 + - - -0.2421394558 + - 1.2061928895 + - -2.4661e-06 + - - -1.035781738 + - 2.45951e-05 + - -1.2827e-06 + - - -0.2421590181 + - -1.2061571717 + - -2.4901e-06 + - - 1.1327645128 + - -1.191215233 + - 1.472e-07 + - - -2.414980598 + - -5.274e-06 + - 1.1267e-06 + - - 2.9529864833 + - -2.86787e-05 + - 4.5687e-06 + - - 1.6613139487 + - 2.1426553409 + - 3.295e-07 + - - -0.7650393318 + - 2.1590061975 + - -4.2254e-06 + - - -0.765095147 + - -2.1589498335 + - -4.0032e-06 + - - 1.6612531982 + - -2.1426995897 + - 4.673e-07 + - - -2.9740007763 + - 0.928800345 + - 8.7483e-06 + - - -2.973906966 + - -0.9288684456 + - 8.0546e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index 98a9e49f97..fa003b34c4 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.756787720352904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.321790689 + - -0.7403670112 + - 0.0 + - - 0.3156013818 + - -1.0576e-06 + - -1.1301059914 + - - -0.3217854421 + - 0.7403699361 + - 0.0 + - - 0.3156013818 + - -1.0576e-06 + - 1.1301059914 + - - -1.1512954953 + - -1.4247766976 + - 0.0 + - - 1.4010259334 + - -6.4155e-06 + - -1.2142902183 + - - -0.2126143537 + - 1.207e-06 + - -2.0767475174 + - - -1.1512874191 + - 1.4247825973 + - 0.0 + - - 1.4010259334 + - -6.4155e-06 + - 1.2142902183 + - - -0.2126143537 + - 1.207e-06 + - 2.0767475174 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index 6f6c787b43..c2f48a833d 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - Br - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.32814586007484 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6987890704 + - - 0.0 + - 0.0 + - -1.4386833802 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index 64993892c7..49767ae3af 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - Br - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.19740059782401 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3591768568 + - - 0.0 + - 0.0 + - -1.3967988874 + isotopes: + - 79 + - 19 + symbols: + - Br + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index 0533245ceb..237be6d88d 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - Br - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.222906886070618 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3180368148 + - - 0.0 + - 0.0 + - -1.3914110649 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index 3913201da1..965f693412 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -84,6 +84,45 @@ calculated_data: - F - Br - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -104.48366130908113 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9273140949 + - -0.3741658107 + - 0.0 + - - 1.5002924047 + - 0.1620031859 + - -1.0856555762 + - - 1.5002924047 + - 0.1620031859 + - 1.0856555762 + - - -0.9608688649 + - 0.0223385446 + - 0.0 + - - 1.0612313775 + - -1.4529147368 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index fa67197752..983dd8da4a 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -84,6 +84,45 @@ calculated_data: - Cl - Cl - Br + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.4271164992605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4112552846 + - 8.84342e-05 + - 0.0005629583 + - - -1.0009492858 + - -0.067324498 + - -1.6605337487 + - - -0.9956221934 + - 1.4737937599 + - 0.7735589679 + - - -0.995882899 + - -1.406205392 + - 0.8902408582 + - - 1.5239787468 + - -0.0001433255 + - -0.0016828876 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index ecc2947611..37cd3709a0 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -84,6 +84,45 @@ calculated_data: - F - F - Br + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -160.59453122972766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.8058968649 + - 0.0001145012 + - -2.61667e-05 + - - -1.2662564148 + - -0.41094598 + - -1.1745231531 + - - -1.2653578023 + - -0.8123392578 + - 0.9429624859 + - - -1.2674828772 + - 1.2222875969 + - 0.2318111839 + - - 1.1150644297 + - 0.0002369074 + - -5.99328e-05 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index 17763ff043..12e3e3b983 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.11363365144585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9937135178 + - 0.2478566529 + - 0.8275257243 + - - -1.5124093417 + - -0.179473901 + - -0.5535676511 + - - -0.1472642722 + - -0.8533345434 + - -0.510114964 + - - 0.9564013105 + - 0.1158883894 + - -0.1213387571 + - - 2.0068188492 + - -0.4352172462 + - 0.5459711165 + - - 0.9218260236 + - 1.2960917797 + - -0.4041909014 + - - -1.3051366911 + - 0.9681583848 + - 1.2714052748 + - - -2.9759597479 + - 0.7181036087 + - 0.7749974405 + - - -2.0709343969 + - -0.6101695777 + - 1.5001376355 + - - -1.4444557175 + - 0.6917563369 + - -1.2061600407 + - - -2.2311236344 + - -0.8678817917 + - -1.0035029755 + - - -0.1588817427 + - -1.7061207882 + - 0.1749981404 + - - 0.1164237382 + - -1.2423230769 + - -1.497985609 + - - 2.0390144846 + - -1.4113161084 + - 0.7710976516 + - - 2.7906285023 + - 0.1519599112 + - 0.7717157651 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index a0894a920e..a4f3c159a0 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -178,6 +178,35 @@ calculated_data: - C - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.53305309440051 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.1e-09 + - 1.25e-08 + - 1.66e-08 + - - 2.3e-09 + - -4.7e-09 + - -1.1582300814 + - - 2.3e-09 + - -4.7e-09 + - 1.1582300689 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 5670c5c96f..5a03bd5444 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -178,6 +178,35 @@ calculated_data: - S - C - S + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.069463513245328 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 5.9445e-06 + - 1.5476613602 + - - 0.0 + - -3.17041e-05 + - 1.53e-08 + - - 0.0 + - 5.9445e-06 + - -1.5476613659 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index b03112ea62..5b4812db53 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -147,6 +147,30 @@ calculated_data: symbols: - C - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.357871295923513 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6423634499 + - - 0.0 + - 0.0 + - -0.4817725874 + isotopes: + - 12 + - 16 + symbols: + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 040704536c..0a26a596db 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -271,6 +271,50 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -144.6266151316711 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0861243444 + - -0.0 + - 0.6770381307 + - - 0.0 + - 0.0 + - -0.0987138822 + - - 0.0 + - 0.0 + - -1.2998864747 + - - -1.0861243444 + - 0.0 + - 0.6770381307 + - - 1.8449700177 + - -0.0 + - 0.0793874797 + - - -1.8449700177 + - 0.0 + - 0.0793874797 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index bb38c39964..8ba130ecf7 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -178,6 +178,35 @@ calculated_data: - O - C - S + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.06713414855065 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.2e-09 + - -0.0 + - -1.6767710781 + - - -1.21e-08 + - 0.0 + - -0.5256910937 + - - 1.9e-09 + - -0.0 + - 1.0355196992 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index f3b67e92c7..304d3ada42 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -147,6 +147,30 @@ calculated_data: symbols: - Cl - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.791759796641005 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5625068998 + - - 0.0 + - 0.0 + - -1.062513033 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 0586c2ad9f..3e043ecaab 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -148,6 +148,30 @@ calculated_data: symbols: - Cl - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.197016652363878 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5009964166 + - - 0.0 + - 0.0 + - -1.0646173853 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 51a1911157..688c933e63 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -178,6 +178,35 @@ calculated_data: - Cl - O - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.659617851412044 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3951423549 + - -0.1803209562 + - -0.0 + - - -2.7569e-06 + - 0.7663659347 + - 0.0 + - - -1.3951410576 + - -0.1803218366 + - -0.0 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index a275de6067..eacab7751b 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -209,6 +209,40 @@ calculated_data: - C - Cl - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.54447568838895 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.84e-08 + - -2.1539e-05 + - 1.810776306 + - - 3.51e-08 + - 8.99501e-05 + - 0.6150374698 + - - -6.0e-10 + - -1.63182e-05 + - -1.0251918357 + - - 2.1e-07 + - -0.000133056 + - 2.873378553 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index 735f4f901d..e10e1ebfb5 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.936650467042558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2669006253 + - -0.0038383288 + - 7.419e-05 + - - 1.573562538 + - 1.1978334317 + - 3.51533e-05 + - - 0.1866589347 + - 1.2079695045 + - -4.17278e-05 + - - -0.4946128627 + - 0.002171653 + - -7.76911e-05 + - - 0.1814234268 + - -1.2065666692 + - -4.23891e-05 + - - 1.5683472612 + - -1.2024901055 + - 3.4244e-05 + - - -2.2336566342 + - 0.0058510526 + - -0.0001623066 + - - 3.3489307436 + - -0.006196106 + - 0.0001367026 + - - 2.112436954 + - 2.1363275155 + - 6.60042e-05 + - - -0.3654623457 + - 2.137074158 + - -7.0911e-05 + - - -0.3747100393 + - -2.1332727703 + - -7.20809e-05 + - - 2.1031181255 + - -2.1433308164 + - 6.41121e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index 67ce3c1b83..d02b946e3b 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -150,6 +150,35 @@ calculated_data: - Cl - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.259011136538266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.383797505 + - -0.0913668812 + - 0.0 + - - -0.9619109497 + - 0.5339200506 + - 0.0 + - - -1.7441114895 + - -0.3636641825 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 8e0885eb86..ab14137f96 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.371023285608658 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5989357305 + - -0.3555487299 + - 3.0749e-06 + - - 0.476967216 + - 0.6574545657 + - 3.6316e-06 + - - -1.124274341 + - -0.1512223899 + - 6.17e-08 + - - 2.5602934963 + - 0.1619588283 + - -0.0005082343 + - - 1.547993769 + - -0.99051023 + - 0.8835827705 + - - 1.5473966879 + - -0.991116683 + - -0.8831056317 + - - 0.5007820583 + - 1.2895209316 + - 0.8839593611 + - - 0.500780106 + - 1.2894927668 + - -0.8839695529 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index 47df58a381..6d481e9625 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -240,6 +240,45 @@ calculated_data: - Cl - Cl - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.02686206986681 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0009967444 + - -0.0007626769 + - 0.4591860058 + - - 1.6550027375 + - -0.2748871268 + - -0.0843696941 + - - -1.0660416827 + - -1.294620671 + - -0.0842116534 + - - -0.5893752475 + - 1.5697645939 + - -0.0841589729 + - - 0.0010608094 + - 0.0002105283 + - 1.5414694116 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index c98e9002c4..de65510d8b 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -179,6 +179,35 @@ calculated_data: - Cl - C - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.274871698421876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0226118528 + - -0.0557939804 + - 0.0 + - - -0.7031634413 + - 0.4475381588 + - -0.0 + - - -1.6456776062 + - -0.2170914108 + - 0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index fba015196f..e28973e2f6 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -240,6 +240,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.77976712866144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1241490746 + - 6.7817e-06 + - 8.7665e-06 + - - 0.6561684063 + - 1.21789e-05 + - -5.7004e-06 + - - -1.4699512192 + - -0.5046244564 + - -0.8962757904 + - - -1.4697347224 + - -0.5242239512 + - 0.8849924949 + - - -1.470282517 + - 1.0286006757 + - 0.0113276027 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index fea93a5826..d1118dc433 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -210,6 +210,40 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.693581605545138 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.109495007 + - -0.0003405858 + - 0.0 + - - 0.5813231602 + - 2.75724e-05 + - 0.0 + - - -1.6127605182 + - 0.0007873919 + - 0.9508236886 + - - -1.6127605182 + - 0.0007873919 + - -0.9508236886 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index ec78c30a90..ee3ebf9a23 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -179,6 +179,35 @@ calculated_data: - C - Cl - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 77.14528807166512 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1716047243 + - 0.1763895521 + - 0.0 + - - -0.5033495052 + - -0.0109051502 + - -0.0 + - - 1.5273132434 + - -0.8729497594 + - -0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index 1143a497fe..134f41ea9f 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -209,6 +209,40 @@ calculated_data: - O - O - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.3746968074662 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6548696569 + - -0.3822611688 + - -0.0662281434 + - - 0.5477301484 + - 0.8123156565 + - 0.4252050014 + - - -0.5477439251 + - 0.8122986149 + - -0.4252108287 + - - -1.6548631738 + - -0.3822631943 + - 0.0662308856 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index a096eaad9c..1f944f5d4f 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -240,6 +240,45 @@ calculated_data: - F - F - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -174.77342441335185 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.3478290041 + - 1.8004e-05 + - 5.89408e-05 + - - 0.8087123246 + - 1.2131072538 + - 0.2766604093 + - - 0.8079797584 + - -0.3669141546 + - -1.1891409133 + - - 0.8086600375 + - -0.8463439021 + - 0.912077712 + - - -1.4067731241 + - 7.34825e-05 + - 0.0001924402 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index eec65dc71c..aa6ee5738f 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -179,6 +179,35 @@ calculated_data: - N - C - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.342481017787495 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.501e-07 + - 0.0 + - -1.2608765458 + - - 2.2657e-06 + - 0.0 + - -0.0386050228 + - - -8.679e-07 + - 0.0 + - 1.1322207447 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 33743425df..dc1240793e 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -209,6 +209,40 @@ calculated_data: - C - N - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.0409249772842213 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1127170941 + - 0.1090500711 + - 0.0 + - - -0.1819325784 + - 0.0089365603 + - 0.0 + - - -1.3319262376 + - -0.0221121623 + - -0.0 + - - 1.5133423813 + - -0.771234795 + - -0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index 8356984741..99f8714400 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -178,6 +178,35 @@ calculated_data: - F - C - N + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.312964279354257 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -5.36768e-05 + - 1.1130631403 + - - 0.0 + - 0.0001692779 + - -0.1524625273 + - - -0.0 + - -7.60823e-05 + - -1.3003990141 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index 377d696cff..1f2410baad 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -147,6 +147,30 @@ calculated_data: symbols: - C - N + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.661423817911228 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6291400142 + - - 0.0 + - 0.0 + - -0.5392628693 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 8eba34e707..72c3d7e6ae 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -178,6 +178,35 @@ calculated_data: - Cl - C - N + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.08980588170714 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -7.83782e-05 + - 0.975974104 + - - 0.0 + - 0.0005377261 + - -0.6574831465 + - - -0.0 + - -0.0002705609 + - -1.8066658412 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index 569d529f9e..f2262976b7 100644 --- a/input/reference_sets/main/Cyanogen.yml +++ b/input/reference_sets/main/Cyanogen.yml @@ -175,6 +175,40 @@ calculated_data: - C - C - N + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 79.00046869766022 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.759e-06 + - 3.2741e-06 + - 1.8418819609 + - - 7.0002e-06 + - -3.48339e-05 + - 0.6943622073 + - - 2.3517e-06 + - 6.47276e-05 + - -0.6943622233 + - - -3.2569e-06 + - -2.88972e-05 + - -1.8418819471 + isotopes: + - 14 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 92ae284f0f..504847d79c 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.001975791251473 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0762331565 + - -0.0 + - -0.1333245296 + - - -0.0 + - -1.0762331565 + - 0.1333245296 + - - -1.0762331565 + - -0.0 + - -0.1333245296 + - - -0.0 + - 1.0762331565 + - 0.1333245296 + - - 1.3843353528 + - -5.51967e-05 + - -1.1797746387 + - - 1.9665978745 + - 0.000158999 + - 0.4938512857 + - - 0.000158999 + - -1.9665978745 + - -0.4938512857 + - - -5.51967e-05 + - -1.3843353528 + - 1.1797746387 + - - -1.9665978745 + - -0.000158999 + - 0.4938512857 + - - -1.3843353528 + - 5.51967e-05 + - -1.1797746387 + - - 5.51967e-05 + - 1.3843353528 + - 1.1797746387 + - - -0.000158999 + - 1.9665978745 + - -0.4938512857 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 2bdfda5aa0..6975dd572b 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.18076404107526 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6981705862 + - -0.7814962729 + - -3.3385e-06 + - - -0.6982622433 + - 0.781436133 + - 3.3646e-06 + - - 0.8115119628 + - 0.6659521279 + - -4.8364e-06 + - - 0.8115297326 + - -0.6658939449 + - 3.6101e-06 + - - -1.1387476843 + - -1.238357029 + - -0.8872600421 + - - -1.1387652292 + - -1.2383731385 + - 0.8872361707 + - - -1.1388942837 + - 1.2382986264 + - -0.8872281562 + - - -1.1388717977 + - 1.2382805271 + - 0.8872556108 + - - 1.5977586021 + - 1.4090601879 + - -9.1522e-06 + - - 1.5978671973 + - -1.4088974323 + - 1.27701e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index 99d32cdc9c..f0c693c816 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.708578667842765 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.879746135 + - 0.10655818 + - 0.0985682034 + - - -0.5256714068 + - 0.001333664 + - -0.3966710851 + - - 0.4683894898 + - -1.0795285526 + - 0.1035049583 + - - 1.579331099 + - -0.0095617917 + - 0.027169024 + - - 0.4757892332 + - 1.070683146 + - 0.0728461465 + - - -2.4613596001 + - -0.6404751831 + - -0.2604270302 + - - -1.8909907574 + - 0.0399706548 + - 1.1101407886 + - - -0.5624884971 + - -0.0132382308 + - -1.4888041799 + - - 0.5815039501 + - -1.9937299894 + - -0.4791521188 + - - 0.2459871933 + - -1.3416825718 + - 1.1409782068 + - - 2.3308328273 + - -0.000815261 + - 0.8140409017 + - - 2.0829919151 + - -0.0246517419 + - -0.9396531547 + - - 0.2551180018 + - 1.3616469669 + - 1.1028245239 + - - 0.5895974206 + - 1.9695093023 + - -0.5310196229 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index e8334d33c8..741033e3f2 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.901311687591473 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1352473365 + - -1.4479699624 + - 0.2322582525 + - - -1.3224053644 + - -0.606808723 + - -0.2323105741 + - - -1.1867623018 + - 0.841111857 + - 0.2324143839 + - - 0.1352522638 + - 1.447969921 + - -0.2322570489 + - - 1.3224038644 + - 0.6068048574 + - 0.2323208029 + - - 1.1867608677 + - -0.8411083885 + - -0.2324260228 + - - -0.1398677049 + - -1.4995581804 + - 1.3272595924 + - - -0.2302694187 + - -2.4739612317 + - -0.130814167 + - - -1.3709108508 + - -0.6292193894 + - -1.3272386002 + - - -2.2580938181 + - -1.0370496415 + - 0.1320013241 + - - -2.0269930419 + - 1.4370882474 + - -0.1314715674 + - - -1.2297167502 + - 0.8712022702 + - 1.3273524258 + - - 0.2302710731 + - 2.4739603308 + - 0.1308187159 + - - 0.1398862236 + - 1.4995606108 + - -1.3272581716 + - - 2.2580988061 + - 1.0370508897 + - -0.1319679875 + - - 1.3708894612 + - 0.629197929 + - 1.3272501546 + - - 2.0269979063 + - -1.4370908938 + - 0.1314349891 + - - 1.2296961553 + - -0.871178311 + - -1.3273654697 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index 4cdff764dc..fe75442aa0 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -612,6 +612,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.13867774899009 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2713601435 + - -9.2236e-06 + - 0.365347024 + - - -1.1462871561 + - -9.0399e-06 + - -0.0737262035 + - - -0.388061981 + - 1.2775301338 + - -0.3624214215 + - - 1.0001561921 + - 1.256558709 + - 0.2879686309 + - - 1.773797401 + - 2.74637e-05 + - -0.0989287726 + - - 1.0002090969 + - -1.2565459512 + - 0.2879332168 + - - -0.388039193 + - -1.2775490529 + - -0.3623845866 + - - -0.2717590445 + - 1.3519925022 + - -1.4500190342 + - - -0.9902095456 + - 2.1207039115 + - -0.0273864394 + - - 0.8860908421 + - 1.2886658214 + - 1.3762481452 + - - 1.5531551594 + - 2.1534190052 + - 0.0037658493 + - - 1.9513867594 + - 5.08034e-05 + - -1.1803418303 + - - 2.7541283853 + - 3.21969e-05 + - 0.3817107075 + - - 0.886199927 + - -1.2887219913 + - 1.376215976 + - - 1.5532172226 + - -2.1533750498 + - 0.0036499899 + - - -0.2718048395 + - -1.3520605542 + - -1.4499864904 + - - -0.9901698776 + - -2.1207064311 + - -0.0272782466 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index 12a00c086d..dfb4599794 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -426,6 +426,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.45807393811472 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0056528232 + - -1.2119186348 + - -1.0369e-06 + - - -1.1719372186 + - -0.2849973804 + - 1.7118e-06 + - - -0.7385384914 + - 0.9818650063 + - -4.361e-07 + - - 0.7294110953 + - 0.9887378738 + - -4.717e-07 + - - 1.174640615 + - -0.2740260804 + - 1.9289e-06 + - - 0.0087627381 + - -1.8687114047 + - -0.8765629562 + - - 0.0087623363 + - -1.8687272824 + - 0.8765484916 + - - -2.2004896209 + - -0.6141260448 + - 3.5003e-06 + - - -1.3585204139 + - 1.8671260126 + - -1.018e-06 + - - 1.3401531629 + - 1.8802287992 + - -1.6422e-06 + - - 2.2059588564 + - -0.5937547874 + - 3.449e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 2f39544d75..29caaa943c 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -612,6 +612,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.767539628345176 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.6035455732 + - -1.18442e-05 + - 0.7562420294 + - - -0.8754119072 + - 0.0004877813 + - -0.515218353 + - - 0.0837426556 + - 1.1886858731 + - -0.5389331895 + - - 1.2367184085 + - 0.773224835 + - 0.3911398664 + - - 1.2353441168 + - -0.7743583999 + - 0.3916164754 + - - 0.0832355104 + - -1.1880801829 + - -0.5401290823 + - - -2.2012742184 + - 0.8150796837 + - 0.8227649644 + - - -2.2014575708 + - -0.8150352672 + - 0.8220138364 + - - -1.5390146432 + - 0.0010855739 + - -1.3893948494 + - - 0.4440260284 + - 1.3317901289 + - -1.5607825561 + - - -0.3986356363 + - 2.1182650335 + - -0.2298939586 + - - 1.0621132916 + - 1.1488282497 + - 1.398214999 + - - 2.1880948488 + - 1.1846846205 + - 0.0531189214 + - - 2.1865957306 + - -1.1879003914 + - 0.0558027624 + - - 1.0578598795 + - -1.1489073727 + - 1.3985813721 + - - 0.4444183829 + - -1.3295237365 + - -1.5619047592 + - - -0.3996797853 + - -2.1180430526 + - -0.2330692396 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 371b0ff81b..cf32fc350e 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.409584876576172 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8820197737 + - -0.9485926583 + - 0.0579161449 + - - -0.6593957067 + - -1.1103570506 + - 0.0852304432 + - - -1.2285474451 + - 0.2845463065 + - -0.2183270826 + - - -0.1391732097 + - 1.2376223035 + - 0.2708854264 + - - 1.142526607 + - 0.547818178 + - -0.1963285024 + - - 1.3467927126 + - -1.5726267401 + - -0.7053763911 + - - 1.3114205939 + - -1.2508712548 + - 1.0142067382 + - - -0.9855629252 + - -1.4379698434 + - 1.0739099315 + - - -1.0102676721 + - -1.8585406033 + - -0.6254566026 + - - -2.1981596848 + - 0.4565005543 + - 0.2497546039 + - - -1.3593825389 + - 0.4118508614 + - -1.2967980431 + - - -0.246772474 + - 2.2525877184 + - -0.1134280121 + - - -0.1573357218 + - 1.2920347175 + - 1.3640405365 + - - 2.0375845527 + - 0.9115485659 + - 0.3090081994 + - - 1.2771030431 + - 0.7292635501 + - -1.2661195381 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index ec6da2c65b..5a2db8aa6e 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.484692551962539 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.12557103 + - 0.0001402397 + - -0.0330759052 + - - -0.3497439012 + - 0.0008045971 + - -0.3844611347 + - - 0.4334450047 + - 1.193428471 + - 0.1579674185 + - - 1.901295048 + - 0.776625625 + - -0.0197142365 + - - 1.9021374939 + - -0.7762002683 + - -0.0147407328 + - - 0.432999632 + - -1.194320593 + - 0.1535235712 + - - -2.0049513027 + - -0.0027063688 + - 1.3033474005 + - - -0.2994548803 + - 0.0031754339 + - -1.4780474994 + - - 0.179396022 + - 2.1273770951 + - -0.3420695182 + - - 0.193398611 + - 1.313220377 + - 1.2186085268 + - - 2.28661105 + - 1.1511187447 + - -0.9690851466 + - - 2.5360749139 + - 1.1913756752 + - 0.7626661692 + - - 2.2976764228 + - -1.1568375463 + - -0.9573424826 + - - 2.5296551786 + - -1.1844339966 + - 0.7768912447 + - - 0.1815722275 + - -2.1252407016 + - -0.3534126687 + - - 0.1883585738 + - -1.3213195386 + - 1.2122091427 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index 06cc28516b..86c109f61f 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.926546032360942 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.91334e-05 + - -1.2173591412 + - -0.1456044853 + - - -1.2263194897 + - -0.319449367 + - 0.1105200479 + - - -0.6630560217 + - 1.0699167779 + - -0.0496425874 + - - 0.6631263168 + - 1.0698855148 + - -0.0496224804 + - - 1.2262987013 + - -0.3195258966 + - 0.1105129177 + - - -4.50785e-05 + - -1.5312111085 + - -1.1909461234 + - - -7.10679e-05 + - -2.1187912923 + - 0.4661147276 + - - -1.6241100208 + - -0.4518446633 + - 1.1225092987 + - - -2.0473580783 + - -0.5282858435 + - -0.5774742565 + - - -1.2830384078 + - 1.9548883328 + - -0.1110951198 + - - 1.2831489555 + - 1.9548276279 + - -0.1110622698 + - - 2.0472978236 + - -0.5284167944 + - -0.5775119624 + - - 1.624113634 + - -0.451973586 + - 1.1224852306 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index a326a12f13..4a560cd831 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -272,6 +272,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 129.04467270620404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8293530119 + - 0.1681599011 + - 0.0 + - - -0.7668426536 + - 0.3405508882 + - 0.0 + - - -0.2705735748 + - -0.8287940445 + - 0.0 + - - 1.3655351625 + - 0.3918422239 + - 0.9169660472 + - - 1.3655351625 + - 0.3918422239 + - -0.9169660472 + - - -1.4826892761 + - 1.1368125897 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 83867bfb94..33b3126230 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -272,6 +272,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 118.69396375125098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4172985772 + - 0.0128343806 + - 0.6534821931 + - - -0.4172985772 + - 0.0128343806 + - -0.6534821931 + - - 0.8725740687 + - -0.1369768274 + - 0.0 + - - -0.9801239134 + - 0.0692280809 + - 1.5674969961 + - - -0.9801239134 + - 0.0692280809 + - -1.5674969961 + - - 1.7323899481 + - 0.5293891997 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index c8e78c38f9..152b80e808 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.80492380363656 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.820890845 + - -0.2786829942 + - 0.0 + - - -0.1691201793 + - 0.8501573647 + - 0.0 + - - -0.6518152667 + - -0.5715288667 + - 0.0 + - - 1.3745783236 + - -0.4665012874 + - 0.9091177999 + - - 1.3745783236 + - -0.4665012874 + - -0.9091177999 + - - -0.2831171063 + - 1.4236076891 + - 0.9091189879 + - - -0.2831171063 + - 1.4236076891 + - -0.9091189879 + - - -1.0913273263 + - -0.9569431431 + - 0.9091445045 + - - -1.0913273263 + - -0.9569431431 + - -0.9091445045 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 8609faaa95..5fbdb36ea8 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.339089841723464 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2330813871 + - 0.237850171 + - 0.0 + - - -1.1464128506 + - -0.134744918 + - 0.0 + - - 0.221375945 + - -0.58698108 + - 0.0 + - - 1.2509280777 + - 0.2289830267 + - 0.7462294367 + - - 1.2509280777 + - 0.2289830267 + - -0.7462294367 + - - 0.3338844867 + - -1.6618635164 + - 0.0 + - - 2.0215513721 + - -0.3237055215 + - 1.2630423016 + - - 0.8968335411 + - 1.1134429955 + - 1.2547957413 + - - 0.8968335411 + - 1.1134429955 + - -1.2547957413 + - - 2.0215513721 + - -0.3237055215 + - -1.2630423016 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index e5b87baa53..d1c983bf29 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -302,6 +302,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.4116295749818 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8608997604 + - -1.914e-07 + - 0.0 + - - -0.4993043309 + - 6.373e-07 + - -0.6427004073 + - - -0.4993043309 + - 6.373e-07 + - 0.6427004073 + - - 1.4541296868 + - 0.9116546689 + - 0.0 + - - 1.4541274106 + - -0.9116566624 + - 0.0 + - - -1.0410041206 + - -2.9078e-06 + - -1.5701401793 + - - -1.0410041206 + - -2.9078e-06 + - 1.5701401793 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index 1523ea286d..ebad197ea7 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -240,6 +240,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.30174505198433 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6599299834 + - 0.0 + - 0.3205712289 + - - 0.0 + - 0.0 + - -0.9277454063 + - - -0.6599299834 + - 1.71e-08 + - 0.3205712289 + - - 1.5922205213 + - 0.0 + - 0.8598084528 + - - -1.5922205213 + - -5.92e-08 + - 0.8598084528 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 8283d1cbeb..3c48471044 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -179,6 +179,35 @@ calculated_data: - N - N - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.17001757520069 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6544250474 + - -0.0547114044 + - -0.0 + - - -0.4925987751 + - 0.1527381801 + - -0.0 + - - -1.1327839066 + - -0.6861874293 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 3e3c37c51f..0709cfb44b 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -178,6 +178,35 @@ calculated_data: - N - N - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 246.04015611713567 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 8.3689e-06 + - 0.6475002525 + - - 0.0 + - -1.71166e-05 + - -0.4368836816 + - - -0.0 + - 6.12336e-05 + - -1.4743159965 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index 3272a256ca..ac65234df4 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - Br - Br + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.254052406549665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.1411707727 + - - 0.0 + - 0.0 + - -1.1411707727 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index e3b72cb1e9..af225f7611 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -73,6 +73,40 @@ calculated_data: - Br - Br - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.34532529803411 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7714373451 + - - -1.5924895028 + - 0.0 + - -0.2878873157 + - - 1.5924895028 + - -0.0 + - -0.2878873157 + - - 0.0 + - 0.0 + - 1.9404396789 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index 27176051b9..a8ed9a624b 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -147,6 +147,30 @@ calculated_data: symbols: - Cl - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.37369510583772764 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9954748386 + - - 0.0 + - 0.0 + - -0.9954748386 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 55fe38aa74..3839626428 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -209,6 +209,40 @@ calculated_data: - C - C - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.2645092930551 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2379548704 + - 0.0001556784 + - 5.0856e-06 + - - 0.5976744902 + - 6.45088e-05 + - 5.167e-06 + - - -0.5977078696 + - -6.3367e-06 + - 5.4446e-06 + - - -2.2379883037 + - -9.77473e-05 + - 5.877e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index 500ee6fa00..48a4787c1a 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -240,6 +240,45 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.58103416897154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.766396928 + - - -1.4695066883 + - 0.0 + - -0.2162092437 + - - 1.4695066883 + - -3.36e-08 + - -0.2162092437 + - - 0.0 + - -0.8945559462 + - 1.3763650679 + - - 1.015e-07 + - 0.8945559462 + - 1.3763650679 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index c420648c3c..641d2e6096 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -210,6 +210,40 @@ calculated_data: - Cl - Cl - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.352612070405762 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0709973998 + - -0.6794235843 + - 0.0 + - - -0.0069069098 + - 0.1705955374 + - -1.4621202483 + - - -0.0069069098 + - 0.1705955374 + - 1.4621202483 + - - -0.1911494427 + - -1.7237070638 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 438c7409f9..f23dc44a0b 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -179,6 +179,35 @@ calculated_data: - C - Cl - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.45134044197424 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.8433210838 + - - -1.3928528223 + - 0.0 + - -0.1488214659 + - - 1.3928528223 + - -0.0 + - -0.1488214659 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index 14257780ce..d55b91afea 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.95343437981796 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.676924901 + - 0.0963194515 + - -0.0406153203 + - - 1.3493124668 + - 0.7907014208 + - 0.2147181813 + - - 4.031e-07 + - -0.2329617996 + - -0.4167743995 + - - -4.8145e-06 + - -1.4763852263 + - 0.4003889909 + - - -1.3493118116 + - 0.7907092385 + - 0.2147075806 + - - -2.6769222059 + - 0.096318586 + - -0.0406111335 + - - 2.8585327196 + - -0.0267880821 + - -1.1092294193 + - - 2.6789032354 + - -0.8893715229 + - 0.4233404672 + - - 3.4971733406 + - 0.6775215844 + - 0.3798261063 + - - 1.1688360821 + - 0.9275257738 + - 1.2830457146 + - - 1.2868003825 + - 1.7581931569 + - -0.2889318351 + - - -1.2868019203 + - 1.7581913497 + - -0.2889610194 + - - -1.1688339994 + - 0.9275543442 + - 1.2830321673 + - - -2.6788981257 + - -0.8893601468 + - 0.4233704232 + - - -3.4971732094 + - 0.6775298292 + - 0.3798125598 + - - -2.8585265408 + - -0.0268178632 + - -1.109222548 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index d42e686e13..7c97c61db7 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -612,6 +612,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.652787567198562 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.53277e-05 + - 1.304226458 + - -0.3766504417 + - - 2.64029e-05 + - 0.0030138502 + - 0.2333303346 + - - -1.2042441895 + - -0.6660000819 + - -0.2466253104 + - - -2.4621532941 + - -0.0323869126 + - 0.3140535954 + - - 1.2043251339 + - -0.6657777119 + - -0.2468588047 + - - 2.4621940775 + - -0.0323891111 + - 0.314158219 + - - -0.0004282695 + - 1.9038513325 + - 0.3755974383 + - - -1.1291227742 + - -1.7048552457 + - 0.0816602404 + - - -1.2278395897 + - -0.6620429665 + - -1.3460619701 + - - -3.3440486964 + - -0.5855109565 + - -0.010656484 + - - -2.5615379181 + - 0.995729754 + - -0.0314249857 + - - -2.4350967681 + - -0.0333777834 + - 1.4046713695 + - - 1.1292209134 + - -1.7047976917 + - 0.0809086699 + - - 1.2279377372 + - -0.6612829945 + - -1.346290233 + - - 3.3441707855 + - -0.5849058322 + - -0.0113668525 + - - 2.5611626027 + - 0.9961142151 + - -0.0302912259 + - - 2.4354294123 + - -0.0345075415 + - 1.4047790297 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index a06f33b84a..c9d4c1511e 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -147,6 +147,30 @@ calculated_data: symbols: - F - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.234801861677304 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6907653516 + - - 0.0 + - 0.0 + - -0.6907653516 + isotopes: + - 19 + - 19 + symbols: + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index b9d3924c07..6496369b52 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -240,6 +240,45 @@ calculated_data: - F - Cl - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -122.17111253263322 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.335659365 + - - 0.0 + - 1.0772616664 + - -1.119649005 + - - 1.28e-08 + - -1.0772616664 + - -1.119649005 + - - -1.4554520038 + - 0.0 + - 0.6519891218 + - - 1.4554520038 + - -1.945e-07 + - 0.6519891218 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 26a2e3782f..4c4cdbb525 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -209,6 +209,40 @@ calculated_data: - O - O - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.939076189217725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.426419033 + - -0.1203950989 + - 0.4739942936 + - - 0.5067233949 + - 0.3812737185 + - -0.5332450467 + - - -0.5067233949 + - -0.3812737185 + - -0.5332450467 + - - -1.426419033 + - 0.1203950989 + - 0.4739942936 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index aecba4d90e..662b8b9f5e 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -179,6 +179,35 @@ calculated_data: - C - F - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.68827529395269 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5968279656 + - - -1.0285890256 + - -0.0 + - -0.1989426552 + - - 1.0285890256 + - 0.0 + - -0.1989426552 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 8077b867d6..311c2c4491 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -209,6 +209,40 @@ calculated_data: - F - F - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -147.125796436109 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1433121103 + - - 1.0618742048 + - 0.0 + - -0.6312220674 + - - -1.0618742048 + - -0.0 + - -0.6312220674 + - - 0.0 + - 0.0 + - 1.312767187 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 3773b3cb0b..60794313ba 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.95021709774774 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1875979904 + - 0.1742545433 + - -0.0553689358 + - - 0.993455361 + - 0.1854717342 + - 0.0209708183 + - - 0.1143041581 + - 1.4134419276 + - 0.1922155627 + - - -1.2798499241 + - 1.055190154 + - -0.2943741321 + - - -1.56212001 + - -0.3671451891 + - 0.1897342906 + - - -0.015697507 + - -1.2876880263 + - -0.0430631609 + - - 0.1098914436 + - 1.6483166994 + - 1.2615414103 + - - 0.5744180875 + - 2.2494962771 + - -0.3311473517 + - - -2.0370909077 + - 1.748754135 + - 0.0714284901 + - - -1.3036555748 + - 1.0737381289 + - -1.3856648407 + - - -2.3523525863 + - -0.8500428014 + - -0.3806516489 + - - -1.8355717835 + - -0.3830421248 + - 1.2451767643 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index c1cd6845f7..ced9d9ecfc 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.943232429658615 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3500143355 + - -0.2784611518 + - 0.020357488 + - - 1.1651920817 + - -0.0832727152 + - 0.0108429246 + - - 0.1398710659 + - -1.1957207104 + - -0.1906093656 + - - -1.4857615368 + - -0.4949230252 + - 0.164990769 + - - -0.9243722001 + - 1.1723234954 + - -0.3061176164 + - - 0.5086711072 + - 1.2746263875 + - 0.1911138969 + - - 0.214351044 + - -1.5473692552 + - -1.222320127 + - - 0.3659005826 + - -2.0287412538 + - 0.4713893788 + - - -0.9798331708 + - 1.2904279494 + - -1.3890708916 + - - -1.5896199606 + - 1.8986988174 + - 0.1542866793 + - - 0.5224932795 + - 1.4888666403 + - 1.2635463293 + - - 1.1026058027 + - 2.0368359741 + - -0.3119226137 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 8846311833..1e035f513d 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -147,6 +147,30 @@ calculated_data: symbols: - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.3322563608529926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3708992199 + - - 0.0 + - 0.0 + - -0.3708992199 + isotopes: + - 1 + - 1 + symbols: + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index daed9a8182..57500596f9 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.9576134852223 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7818362366 + - -0.5687302191 + - 0.2363641812 + - - -0.9657865675 + - 0.1674116424 + - -0.6574268092 + - - 4.79e-07 + - 0.9335948763 + - -4.53104e-05 + - - 0.9658348554 + - 0.1675366267 + - 0.6574096957 + - - 1.7818018051 + - -0.5687920415 + - -0.2363062969 + - - -2.5299183165 + - -1.0818516296 + - -0.3631536195 + - - -2.2837164839 + - 0.1002278455 + - 0.94434008 + - - -1.2003338037 + - -1.3019434514 + - 0.7995065358 + - - -0.4584203796 + - 1.5557411866 + - 0.7755898571 + - - 0.4584012721 + - 1.5556767994 + - -0.7757433017 + - - 1.2003140578 + - -1.302393054 + - -0.7989581894 + - - 2.2832961273 + - 0.09998481 + - -0.9447277429 + - - 2.5301949379 + - -1.0814643535 + - 0.3632078449 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 999b8d6282..4e83f64b64 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.243818731822673 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8099063081 + - -0.8001102932 + - 0.3786730581 + - - 0.8942179729 + - 0.4978652307 + - -0.4870390499 + - - -0.8942042762 + - 0.4978367747 + - 0.4870555403 + - - -1.8099279703 + - -0.8000706228 + - -0.3787037602 + - - 2.7960853789 + - -0.8440756858 + - -0.0847176968 + - - 1.3217154562 + - -1.7656145326 + - 0.2634823562 + - - 1.9153626065 + - -0.5554485538 + - 1.4329024418 + - - -1.9157127648 + - -0.5552117011 + - -1.4328536343 + - - -1.3215652265 + - -1.7655246859 + - -0.2638421324 + - - -2.7959746232 + - -0.8442714303 + - 0.0849490311 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index c996bcefce..514abd1b2b 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.63942495071133 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5651062303 + - 1.6842064065 + - -0.2301547413 + - - 0.0189876108 + - 0.4973698013 + - 0.3721554997 + - - 0.7398418282 + - -0.7914527543 + - -0.3290352516 + - - 2.1211631315 + - -0.9247368645 + - 0.0268394111 + - - -1.382678994 + - 0.2565464122 + - -0.3805728355 + - - -2.1345408921 + - -0.8732673224 + - 0.0829699156 + - - 2.440806417 + - -1.892923335 + - -0.3475011638 + - - 2.7099422149 + - -0.1336876089 + - -0.4358591003 + - - 2.2529309452 + - -0.8958523848 + - 1.1117351385 + - - -2.1119898308 + - -0.9381807345 + - 1.1732888252 + - - -3.1564535563 + - -0.7134371432 + - -0.2480580746 + - - -1.7369239142 + - -1.7902110087 + - -0.3488469527 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index f6d30aa30a..1ca18fb988 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.4867814243343 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1636949313 + - -0.1962906569 + - 3.91e-08 + - - 3.99e-08 + - 0.5936802662 + - 1.6368e-06 + - - -1.1636950085 + - -0.1962906204 + - 2.629e-07 + - - 1.2120680132 + - -0.8365014747 + - 0.8896824342 + - - 2.0188269174 + - 0.4764077622 + - -0.00027233 + - - 1.2118089384 + - -0.8368834293 + - -0.8894208135 + - - -1.2118516184 + - -0.8368358816 + - 0.889453183 + - - -1.2120250037 + - -0.8365490891 + - -0.8896500952 + - - -2.0188271034 + - 0.4764076467 + - 0.0001927156 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index a0ab32e6f5..2f06a46524 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -160.67382542462286 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9148734024 + - -1.1496382038 + - -0.0352610178 + - - -0.923607018 + - -0.4345190701 + - -0.8026464723 + - - 5.1467e-06 + - 0.558328096 + - -1.35e-07 + - - -0.7643376411 + - 1.2366725496 + - 0.9835542532 + - - 0.7643673498 + - 1.2366479139 + - -0.9835566005 + - - 0.9235803286 + - -0.4345368102 + - 0.8026395958 + - - 1.9148606894 + - -1.1496547974 + - 0.0352680098 + - - -2.4324669094 + - -1.7775547791 + - -0.7530249204 + - - -2.6014901707 + - -0.4465549612 + - 0.4288294855 + - - -1.4310249924 + - -1.7616729038 + - 0.7250568528 + - - 2.6014790738 + - -0.4465675928 + - -0.4288135086 + - - 2.4324477266 + - -1.7775655313 + - 0.7530412095 + - - 1.4310250481 + - -1.7616924268 + - -0.7250551196 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index 7c15866237..f640740442 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.678367557862385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3660778067 + - -0.5119451874 + - -3.9658e-06 + - - -2.62e-08 + - 0.6609818063 + - -2.9584e-06 + - - -1.366077807 + - -0.5119451344 + - -5.295e-06 + - - 1.3428488808 + - -1.1398780928 + - 0.8904118628 + - - 2.2903487852 + - 0.0629191807 + - 0.0005264683 + - - 1.343465564 + - -1.1392242394 + - -0.8908950008 + - - -1.3436023832 + - -1.1390683257 + - -0.8910099393 + - - -2.2903490074 + - 0.0629183452 + - 0.0007728523 + - - -1.3427114181 + - -1.1400338373 + - 0.8902966562 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index c26af7f069..e69b115ad4 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.23530406347531 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3383507093 + - -0.7958266642 + - 0.1816632512 + - - -1.03867e-05 + - 0.2327308245 + - -0.4416745594 + - - -9.99021e-05 + - 1.4641494531 + - 0.3857038442 + - - 1.3384511443 + - -0.7956723323 + - 0.1816663997 + - - -2.2669847425 + - -0.2784941667 + - -0.0503422763 + - - -1.3234651175 + - -1.7681811941 + - -0.3103381836 + - - -1.2305960781 + - -0.8975389726 + - 1.2612612186 + - - 1.2307795905 + - -0.8972604014 + - 1.2612852168 + - - 1.3235812116 + - -1.7680911743 + - -0.3102121528 + - - 2.2670479303 + - -0.2783289286 + - -0.0504695313 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 4bc435c3f8..9b39a82dee 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.046912910724096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2054489793 + - -0.2235950197 + - 0.0201454164 + - - 3.281e-07 + - 0.5681431876 + - -0.1489989036 + - - -1.2054481271 + - -0.2235957824 + - 0.0201454868 + - - 2.0838259516 + - 0.4175322375 + - -0.0503805868 + - - 1.2466443413 + - -0.7685012361 + - 0.9759437875 + - - 1.2681305871 + - -0.9618486271 + - -0.781935462 + - - 2.1819e-06 + - 1.3317636962 + - 0.5139882763 + - - -1.2682566314 + - -0.9616912937 + - -0.7820715383 + - - -1.2465395309 + - -0.7686841633 + - 0.9758445508 + - - -2.0838143095 + - 0.417571886 + - -0.0501421218 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index 386ee63ddd..eda6ff6e9c 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -141,6 +141,40 @@ calculated_data: - N - N - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.02745505849815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.188800708 + - -0.0 + - 0.521315077 + - - 0.9280024131 + - 0.0 + - -0.595789251 + - - -0.9280024131 + - -0.0 + - -0.595789251 + - - -1.188800708 + - 0.0 + - 0.521315077 + isotopes: + - 16 + - 14 + - 14 + - 16 + symbols: + - O + - N + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index d3790a1c5d..a0151a3472 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -302,6 +302,55 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.865159325578168 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1205432142 + - -0.9777600035 + - 0.7354901815 + - - 1.216026252 + - 0.0160379703 + - 0.098909441 + - - 2.1271192852 + - 0.5450938659 + - -0.4357942377 + - - 0.0011139968 + - 0.8324072841 + - -0.0044519148 + - - -1.216081263 + - 0.0173334233 + - -0.0991896119 + - - -1.1256497965 + - -0.9765921434 + - -0.736142553 + - - -2.1230785652 + - 0.5476510275 + - 0.4411436735 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index 9c3152949b..6b7c711ca4 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -271,6 +271,50 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.3242860066552367 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3111740825 + - -1.0893570899 + - -0.0 + - - 0.8543266563 + - 0.0 + - -0.0 + - - 1.3111740825 + - 1.0893570899 + - 0.0 + - - -0.8543266563 + - -0.0 + - 0.0 + - - -1.3111740825 + - -1.0893570899 + - -0.0 + - - -1.3111740825 + - 1.0893570899 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index efa653b002..6e5be3c0bd 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -240,6 +240,45 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.723424926097074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5656198197 + - -1.2204777433 + - -2.1429e-06 + - - -0.6007714249 + - -0.0278407609 + - -1.2148e-06 + - - 0.9890287828 + - 0.7217848994 + - -7.4562e-06 + - - 1.7452514243 + - -0.1218548599 + - 5.938e-06 + - - -1.5193567927 + - 0.7351314819 + - 3.792e-06 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index 3b8f79eacb..e74792f92f 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -147,6 +147,30 @@ calculated_data: symbols: - N - N + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.4518246670556602 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5446940019 + - - 0.0 + - 0.0 + - -0.5446940019 + isotopes: + - 14 + - 14 + symbols: + - N + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index a437134064..ed78973757 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -178,6 +178,35 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.347255018210468 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6899187467 + - 0.1176649558 + - -0.0 + - - -0.805238397 + - -0.0158429583 + - 0.0 + - - 0.9225572025 + - -0.81457598 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index d0c3b23e51..6eeb3ea64e 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -179,6 +179,35 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.783506929826836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5937120431 + - 0.124625529 + - -0.0 + - - -0.7137116645 + - -0.0272738348 + - -0.0 + - - 0.959996971 + - -0.7788135532 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 0d6c646609..eefaa6b026 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -240,6 +240,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.7168045799993905 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7316947493 + - -3.76719e-05 + - 0.0 + - - -0.436962066 + - 0.738483113 + - 0.0 + - - -0.437040426 + - -0.7384405629 + - 0.0 + - - 1.3009257093 + - -5.72048e-05 + - -0.9268867433 + - - 1.3009257093 + - -5.72048e-05 + - 0.9268867433 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index e6552cee3c..7a6a9f595b 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -148,6 +148,30 @@ calculated_data: symbols: - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.3153035000886504 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5986720448 + - - 0.0 + - 0.0 + - -0.5986720448 + isotopes: + - 16 + - 16 + symbols: + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index 46b6ce0301..025b8d7438 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -240,6 +240,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.87630044068889 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1678793467 + - -0.1949182548 + - -0.0 + - - -0.0062331585 + - 0.4637712906 + - 0.0 + - - -1.0556006832 + - -0.2049202189 + - 0.0 + - - -0.9852643124 + - -1.2866648822 + - -0.0 + - - -1.9743010947 + - 0.3653619087 + - 0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index 1453ad9575..346e31cc0a 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -178,6 +178,35 @@ calculated_data: - S - S - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.05817528821373 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2715168169 + - -0.1650879843 + - -0.0 + - - -0.4979974096 + - 0.443557009 + - 0.0 + - - -1.5470388146 + - -0.5569380494 + - -0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 85e25d8200..5a8dc4c015 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -148,6 +148,30 @@ calculated_data: symbols: - S - S + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.21714119255132 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9416717 + - - 0.0 + - 0.0 + - -0.9416717 + isotopes: + - 32 + - 32 + symbols: + - S + - S LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index b3d1b47c6d..2ac8870abd 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.869098964628154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7618440583 + - 5.4601e-06 + - 1.83069e-05 + - - 0.7618440747 + - -5.2834e-06 + - -1.82809e-05 + - - -1.1581862486 + - 0.0430464464 + - -1.0151571635 + - - -1.1583525577 + - -0.9007932934 + - 0.4702216687 + - - -1.1582905781 + - 0.8577779929 + - 0.5447466565 + - - 1.1583535909 + - 0.9006674505 + - -0.4704621715 + - - 1.1582894709 + - -0.8579235826 + - -0.5445177651 + - - 1.1581862244 + - -0.0427760741 + - 1.0151686193 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index e09443bb05..3ecd9cb520 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.031757662367504 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1451992697 + - -0.2275699493 + - -3.06063e-05 + - - 0.6341940137 + - 0.4313700654 + - 1.17365e-05 + - - 0.3821934053 + - 1.7303095438 + - 4.72009e-05 + - - -0.6341888368 + - -0.4313684453 + - 1.16418e-05 + - - -0.3822024287 + - -1.7303109181 + - 4.67331e-05 + - - -2.1451944907 + - 0.227570592 + - -3.05543e-05 + - - 1.1446406484 + - 2.3850544612 + - 3.85562e-05 + - - -0.5854631484 + - 2.0322435692 + - 5.03985e-05 + - - 0.5854450817 + - -2.0322719244 + - 5.23892e-05 + - - -1.1446669428 + - -2.3850364907 + - 3.94169e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index 104369bf67..3791fd5e33 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.639438336319536 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6303627584 + - -0.3495059426 + - -0.0530136575 + - - 0.491049427 + - 0.6448235836 + - 0.0901761487 + - - -1.1568026718 + - -0.1004558951 + - -0.0793322892 + - - 1.5765216195 + - -0.8645382291 + - -1.0117470722 + - - 1.5899507226 + - -1.102955351 + - 0.7348132695 + - - 2.5944591056 + - 0.1584910047 + - 0.0163843731 + - - 0.5310358411 + - 1.3942071576 + - -0.7011065689 + - - 0.5458322766 + - 1.1784425267 + - 1.0381331419 + - - -1.0574299289 + - -0.9282586333 + - 0.9698645359 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 1b9d25330d..99a5508a00 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.45425194065519 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2170422938 + - -0.2223643704 + - -3.428e-06 + - - -0.0825430255 + - 0.5479599361 + - 6.7504e-06 + - - -1.1471792838 + - -0.3958085887 + - 9.4341e-06 + - - 1.2803929083 + - -0.8573065399 + - 0.8836887948 + - - 1.2801440173 + - -0.8576246248 + - -0.8834848482 + - - 2.0670421746 + - 0.4608810217 + - -0.0002463952 + - - -0.1384446799 + - 1.1919579398 + - 0.885302166 + - - -0.1384492347 + - 1.1919644837 + - -0.8852835214 + - - -1.9802465249 + - 0.0830230355 + - -7.16027e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 2c7c7e3790..b2e9d7b550 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -302,6 +302,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.199715615669504 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1939255731 + - -0.2066998786 + - 0.0 + - - 0.0379917071 + - 0.4405755619 + - 0.0 + - - -1.2017938808 + - -0.1135354252 + - 0.0 + - - 1.2461209067 + - -1.2891827496 + - 0.0 + - - 2.1198660308 + - 0.3469950634 + - 0.0 + - - -0.0262286082 + - 1.5211605506 + - 0.0 + - - -1.1169109641 + - -1.0739435619 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index 8453fe40b5..fdc1ce55de 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.923486106544715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.173781784 + - -0.2043258665 + - 6.71e-08 + - - -0.2193192207 + - 0.4849296756 + - 1.5e-06 + - - -1.2361989037 + - -0.3634420666 + - -6.958e-07 + - - 1.2572925992 + - -0.8454136801 + - 0.8838777719 + - - 1.2571737977 + - -0.8455793462 + - -0.8837678424 + - - 2.0058587512 + - 0.5171910435 + - -0.0001216478 + - - -0.1787564371 + - 1.1988542686 + - 0.8862996861 + - - -0.1787528612 + - 1.1988613923 + - -0.8862918043 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index de070a64d4..6eaccd5de6 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -280,6 +280,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.6043168043524063 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.135347961 + - -0.2169250637 + - 1.1462e-06 + - - -0.2012448674 + - 0.5512066472 + - 1.9149e-06 + - - -1.186098185 + - -0.3978120085 + - 1.4683e-06 + - - 1.2118085814 + - -0.8426975843 + - 0.8868491199 + - - 1.211716638 + - -0.8428467859 + - -0.8867490609 + - - 1.9498838875 + - 0.5063537696 + - -0.0001022695 + - - -0.2446201173 + - 1.1779783069 + - -0.9000561459 + - - -0.2446220707 + - 1.1780188609 + - 0.9000282434 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index 5515ba7b7f..56df0e2b05 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.511376743794303 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4911359155 + - -1.0261470872 + - -0.1161864264 + - - 1.7783607746 + - -0.1325839811 + - -0.0175214588 + - - 0.8470236135 + - 1.0097479862 + - 0.1162439965 + - - -0.4334808228 + - 0.7190310264 + - -0.3598497245 + - - -1.1115449949 + - -0.2624572936 + - 0.4196738312 + - - -2.4856722491 + - -0.4596085374 + - -0.1714941477 + - - 1.2360882359 + - 1.840270267 + - -0.4709374557 + - - 0.8328494548 + - 1.3088060083 + - 1.1714622131 + - - -0.5418080451 + - -1.1982190622 + - 0.4090563944 + - - -1.1739460726 + - 0.0834944896 + - 1.4595241183 + - - -3.0363470983 + - -1.2055300571 + - 0.4016181087 + - - -2.4088858361 + - -0.8028151746 + - -1.2027513994 + - - -3.0470583285 + - 0.4741858838 + - -0.157282526 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index ac67bbe3f7..d8adde9ac7 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.99842355053512 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0310259454 + - -0.5866250282 + - -2.1541e-05 + - - 1.3505002985 + - 0.5546344639 + - -1.41937e-05 + - - 0.0106180228 + - 0.7235587831 + - 5.8463e-05 + - - -0.7772640545 + - -0.4597072371 + - 4.38918e-05 + - - -2.229980025 + - -0.0491526477 + - -4.73939e-05 + - - 3.1097316557 + - -0.543640927 + - -0.0001067449 + - - 1.5648686715 + - -1.5603754346 + - 6.10036e-05 + - - 1.8487769724 + - 1.5162205229 + - -8.49085e-05 + - - -0.5326867791 + - -1.0562709854 + - -0.8851610357 + - - -0.5327795196 + - -1.0562446067 + - 0.8852930225 + - - -2.4599806895 + - 0.5447122834 + - 0.8841205826 + - - -2.4597874654 + - 0.5448913673 + - -0.8841459673 + - - -2.8687800147 + - -0.9326597902 + - -0.0002082356 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index bf88d71c3f..6bbf8af26b 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -103.80133291447355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.133705969 + - -0.8761973093 + - -2.2001e-06 + - - 1.0312883369 + - 0.1440234608 + - -0.0001731907 + - - -0.176501783 + - -0.4469570942 + - 0.000169766 + - - -1.303040213 + - 0.44894393 + - 0.0006748846 + - - -2.5521884803 + - -0.3972152129 + - -0.0004494899 + - - 1.1831886303 + - 1.3370152853 + - -0.0003455266 + - - 2.0468372034 + - -1.5113623788 + - 0.8810173859 + - - 3.0933804925 + - -0.3693835839 + - -0.0033091886 + - - 2.0430480627 + - -1.5163152706 + - -0.8770014008 + - - -1.2416142815 + - 1.0910531957 + - -0.8785303779 + - - -1.242100181 + - 1.0893625609 + - 0.8811545976 + - - -2.5894825201 + - -1.0340815338 + - 0.8831052997 + - - -3.4330683333 + - 0.2451343844 + - 3.52009e-05 + - - -2.5890888959 + - -1.0322021138 + - -0.8853654554 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index 7315aa856a..12fba6ec3a 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.959142532858902 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0614781759 + - -0.398496769 + - 6.1856e-06 + - - 1.0102803766 + - 0.6873395193 + - 7.4685e-06 + - - -0.7873246163 + - -0.0673664746 + - 6.206e-07 + - - 1.971307075 + - -1.0304082003 + - -0.882491486 + - - 3.0546465476 + - 0.056265098 + - -0.0008167973 + - - 1.9723206824 + - -1.0294901159 + - 0.883264789 + - - 1.0637875414 + - 1.3142561067 + - 0.8850080211 + - - 1.0637484084 + - 1.3141472214 + - -0.8850681728 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 527c5ea4ed..1c3fbc3898 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -119.51846927048675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8008393214 + - -0.0369388944 + - -0.4858482885 + - - 1.5937332906 + - 0.8284515118 + - -0.2151867031 + - - 0.8346416529 + - 0.2817191244 + - 0.9006029246 + - - -0.496832754 + - -0.5271572239 + - 0.5802453195 + - - -0.2931935494 + - -1.3497487923 + - -0.5957652277 + - - -1.3288855068 + - 0.7856568768 + - 0.0595753158 + - - -2.5874617009 + - 0.4609250063 + - -0.5426413378 + - - 3.4139458175 + - -0.1332951101 + - 0.4099901824 + - - 2.4901563267 + - -1.0285944468 + - -0.8108495885 + - - 3.4078371581 + - 0.4147556126 + - -1.2720604812 + - - 0.9467142374 + - 0.9014316071 + - -1.087500075 + - - 1.8699215475 + - 1.8330884402 + - 0.0995956551 + - - -2.4381603073 + - -0.1044694291 + - -1.4613698285 + - - -3.0707815255 + - 1.4091356027 + - -0.7599168246 + - - -3.2134754294 + - -0.1131801077 + - 0.1449397237 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index eaacbe1098..9779addd2b 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.025243344458193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4541572612 + - 0.2046443248 + - 0.7021806776 + - - 1.5053914209 + - 0.8487850412 + - -0.2990616678 + - - 0.6351509802 + - -0.1518949154 + - -1.0518528345 + - - -0.4631457023 + - -1.1618860259 + - -0.0234109391 + - - -1.4564314295 + - 0.1101969899 + - 0.7963582855 + - - -2.2460909605 + - 1.0015722303 + - -0.1487104213 + - - 1.9045842697 + - -0.3486131099 + - 1.463745618 + - - 3.0680151031 + - 0.9558875266 + - 1.1998506378 + - - 3.1238798633 + - -0.4993531513 + - 0.203476178 + - - 2.0779589256 + - 1.4140186388 + - -1.0403822945 + - - 0.8691648463 + - 1.5800455 + - 0.2071279525 + - - 0.0464085503 + - 0.3515726675 + - -1.8193803067 + - - 1.2630929565 + - -0.8843564244 + - -1.5641926944 + - - -2.1303396059 + - -0.4576717502 + - 1.4392017985 + - - -0.8201400562 + - 0.7033035883 + - 1.4552927567 + - - -2.8817521148 + - 1.6871046366 + - 0.4148921653 + - - -1.5857796542 + - 1.6048342096 + - -0.7728885163 + - - -2.8778254814 + - 0.4035820583 + - -0.8056525068 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index ceecdacddb..0c3476c62a 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -303,6 +303,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.554219185481916 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.691386474 + - 0.0002677133 + - -0.0021171757 + - - 0.7909420498 + - 4.1392e-06 + - -0.0159661664 + - - -1.101510233 + - -0.8758261158 + - -0.5074138005 + - - -1.1010961563 + - 0.8928298747 + - -0.4774997482 + - - -1.0883635338 + - -0.0178382871 + - 1.0226493198 + - - 1.3462181987 + - -0.9248004047 + - 0.0352771667 + - - 1.3474182698 + - 0.9240038176 + - 0.0354871151 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index f720c23b31..a49c4d6f44 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.082919819086698 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.305667326 + - 0.0062625295 + - -0.2382746619 + - - 1.6175138827 + - 1.2019524865 + - -0.0911734823 + - - 0.2595257043 + - 1.1926669498 + - 0.1913988862 + - - -0.4331472117 + - -0.0059458413 + - 0.333077557 + - - 0.2684032317 + - -1.1982427096 + - 0.1839227145 + - - 1.6264924807 + - -1.1953722301 + - -0.099064951 + - - -1.9174339196 + - -0.0114576355 + - 0.592176209 + - - -2.7252449109 + - 0.0084201629 + - -0.7063106746 + - - 3.3659470786 + - 0.0108993512 + - -0.4563426287 + - - 2.1405581004 + - 2.1444311712 + - -0.1934566546 + - - -0.2730388946 + - 2.1301499275 + - 0.3090115082 + - - -0.256780876 + - -2.1404683828 + - 0.2960573085 + - - 2.1566308507 + - -2.1332323806 + - -0.2074319647 + - - -2.1815460889 + - -0.8977265029 + - 1.1733516168 + - - -2.1830208932 + - 0.8556397424 + - 1.2012042026 + - - -2.4909258715 + - -0.8627239733 + - -1.3201859364 + - - -2.4912238948 + - 0.89819197 + - -1.2927588853 + - - -3.7972590095 + - 0.0051368038 + - -0.5039581486 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 385f3979c2..476a3f25f6 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.809941461216335 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4334422741 + - -0.3491961933 + - 0.0779134309 + - - 1.3109973995 + - 0.6297705551 + - -0.2452573986 + - - -0.0097477879 + - 0.2165213556 + - 0.3695652713 + - - -0.6976674272 + - -1.0704547316 + - -0.1457943115 + - - -2.0559995517 + - -0.3484350587 + - -0.0087977681 + - - -1.2911081956 + - 0.9930666562 + - -0.0075438996 + - - 3.3742611792 + - -0.0504228019 + - -0.3855638145 + - - 2.1893283567 + - -1.3518659009 + - -0.2796780813 + - - 2.5970504706 + - -0.4137876003 + - 1.155931232 + - - 1.5780685732 + - 1.6326666358 + - 0.1028199399 + - - 1.1844704385 + - 0.7022928967 + - -1.3310179284 + - - 0.0856953473 + - 0.1678022418 + - 1.4594272753 + - - -0.5495927053 + - -1.9951348281 + - 0.4109178878 + - - -0.4443297643 + - -1.2457813216 + - -1.1946435467 + - - -2.5149055747 + - -0.5456500366 + - 0.9605506442 + - - -2.7997200648 + - -0.5107951467 + - -0.787348663 + - - -1.2076692495 + - 1.4033362736 + - -1.0166054689 + - - -1.6321572744 + - 1.7797040881 + - 0.6646985775 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index d60e5f99b5..124d34a9e5 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.47650515304879 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4256902056 + - -0.5739734635 + - -0.1888750937 + - - 0.7321504739 + - 0.5695105682 + - 0.2693445558 + - - -0.6784681102 + - 0.6038658367 + - -0.2677632567 + - - -1.3231224211 + - -0.5700182546 + - 0.2215268816 + - - 0.8526237111 + - -1.3267682206 + - -0.0019769443 + - - 1.2839030397 + - 1.4434568616 + - -0.0776965416 + - - 0.6983459392 + - 0.5962969728 + - 1.3653396557 + - - -0.6508144061 + - 0.6031287366 + - -1.3621354629 + - - -1.1920118358 + - 1.5080573825 + - 0.0771182796 + - - -2.1346829065 + - -0.7124964171 + - -0.2713510846 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 3b42c497bf..c81267cc1d 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -271,6 +271,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.752848489299762 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6611067439 + - 0.0 + - -0.0 + - - -0.6611067439 + - -0.0 + - 0.0 + - - 1.2286474133 + - 0.9221486407 + - -0.0 + - - 1.2286474133 + - -0.9221486407 + - -0.0 + - - -1.2286474133 + - 0.9221486407 + - 0.0 + - - -1.2286474133 + - -0.9221486407 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index ae85a83883..54f9bb8598 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.2867256599181625 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4522158583 + - -0.5597911547 + - -0.2387201912 + - - 0.7240897665 + - 0.5895680034 + - 0.2843903942 + - - -0.6775755288 + - 0.6028954783 + - -0.2982458272 + - - -1.4045251746 + - -0.5926919207 + - 0.1359014664 + - - 2.3285402424 + - -0.6889840284 + - 0.2496511038 + - - 0.8865167552 + - -1.3874912536 + - -0.0860428969 + - - 1.2410266629 + - 1.5068158793 + - -0.0075745407 + - - 0.64384017 + - 0.6003233578 + - 1.3833105265 + - - -0.59563461 + - 0.570019614 + - -1.386278803 + - - -1.1776515996 + - 1.5410842814 + - -0.0272749545 + - - -1.7038230008 + - -0.4940807521 + - 1.0987681872 + - - -2.2357348323 + - -0.735086461 + - -0.4216949508 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index 473b4feebc..88714f2094 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -272,6 +272,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 85.78823046516355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8386085758 + - 0.1462957871 + - -8.079e-07 + - - -0.6128278952 + - -0.0253507769 + - 5.2227e-06 + - - 1.6886052876 + - -0.5182798001 + - 5.18473e-05 + - - -0.9598599541 + - -0.575690748 + - -0.8835993665 + - - -1.1230539944 + - 0.9406840531 + - -0.0019422048 + - - -0.9603754232 + - -0.5723835663 + - 0.885463235 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index 30fa3e0c1d..3fada94b5f 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -241,6 +241,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 120.23043732233769 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9297619453 + - 8.465e-07 + - -0.0365300164 + - - 0.5010175868 + - 6.65e-07 + - -0.0235414495 + - - 0.5541895768 + - -1.85894e-05 + - 1.0918587524 + - - 1.0091364092 + - -0.9099477012 + - -0.3657281979 + - - 1.0091401648 + - 0.9099572219 + - -0.3657017588 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index d870974c6c..7687f9b486 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -209,6 +209,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.741271989770068 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2510930832 + - -0.1123878849 + - -0.0 + - - 0.0062925669 + - 0.0183049029 + - 0.0 + - - -1.2126021014 + - 0.0138904183 + - 0.0 + - - 2.1565029108 + - 0.4533745457 + - -0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index fb9a3072a8..77c8df9bb5 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -209,6 +209,40 @@ calculated_data: - C - F - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.89063364569851 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.01682e-05 + - -2.34e-07 + - 1.2864237373 + - - -2.99199e-05 + - 4.52e-08 + - 0.095659965 + - - 1.06876e-05 + - 2.77e-08 + - -1.1822777059 + - - 2.23217e-05 + - 8.837e-07 + - 2.3479971394 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index 4b5c6787a1..0c362c88a5 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.499551976147934 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.82394851 + - 2.7899e-06 + - 0.0 + - - 1.1284270806 + - 1.2011473963 + - -1.0e-09 + - - -0.2589790797 + - 1.2107229971 + - 0.0 + - - -0.9222660028 + - -2.1062e-06 + - 0.0 + - - -0.2589763873 + - -1.2107253593 + - 0.0 + - - 1.1284298592 + - -1.2011455354 + - 0.0 + - - -2.270100228 + - -7.8e-08 + - 0.0 + - - 2.9057769748 + - 3.5818e-06 + - 0.0 + - - 1.6673412079 + - 2.139568557 + - 0.0 + - - -0.8265413184 + - 2.1311283715 + - 0.0 + - - -0.8265288863 + - -2.1311369814 + - 0.0 + - - 1.6673501941 + - -2.139563921 + - -2.2e-09 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index 4c657ce8f7..d8182517b8 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -179,6 +179,35 @@ calculated_data: - F - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.447763032916825 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1638642259 + - -0.1501103349 + - 0.0 + - - -0.2388545787 + - 0.5058113454 + - 0.0 + - - -1.0827605983 + - -0.3358521224 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index 71ced9665a..dffde64f45 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.73209455155147 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1885768012 + - -0.2227649778 + - 1.11e-07 + - - -0.1066614938 + - 0.547709029 + - 1.49e-07 + - - -1.1814051363 + - -0.340006003 + - -3.74e-08 + - - 2.0323462399 + - 0.4690560685 + - -1.18258e-05 + - - 1.2585691557 + - -0.8540007396 + - -0.8853913798 + - - 1.258580969 + - -0.8539851824 + - 0.8854017488 + - - -0.2041712849 + - 1.1746597297 + - 0.8882262765 + - - -0.2041706976 + - 1.1746598439 + - -0.8882260436 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index d77f735291..70a56c941c 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -240,6 +240,45 @@ calculated_data: - F - F - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -169.96916433615968 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.9639e-05 + - 7.742e-07 + - -0.3398419238 + - - 0.6310224498 + - -1.0808414363 + - 0.1284463774 + - - -1.2515796188 + - -0.0060188385 + - 0.1284880016 + - - 0.6206054019 + - 1.0868454501 + - 0.1284673417 + - - -0.0001362614 + - 0.0001287763 + - -1.4295639425 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index cd7e286631..d8b9295343 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -179,6 +179,35 @@ calculated_data: - F - C - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.770304393496936 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0957539562 + - -0.1221424214 + - -0.0 + - - -0.1242176023 + - 0.4033516082 + - 0.0 + - - -1.139559999 + - -0.1651034821 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index ae1b757c31..bb4696d06a 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -179,6 +179,35 @@ calculated_data: - C - F - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.13021301266899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6981908015 + - 0.1883060435 + - -0.0 + - - -0.5892588091 + - -0.0306571688 + - 0.0 + - - 1.1141844728 + - -0.8539217417 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index f80976134a..c546cf86b7 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -148,6 +148,30 @@ calculated_data: symbols: - C - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.842624596805905 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7625035455 + - - 0.0 + - 0.0 + - -0.508335697 + isotopes: + - 12 + - 19 + symbols: + - C + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 75f262b7ed..016df2609b 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -148,6 +148,30 @@ calculated_data: symbols: - O - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.90151819645911 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7076198349 + - - 0.0 + - 0.0 + - -0.6289954088 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index 9ede443b3f..5b642ad127 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -176,6 +176,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 222.83502380777685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5240429031 + - - 0.0 + - 0.0 + - -0.6624991823 + - - 0.9703238206 + - -0.0 + - 1.0778681194 + - - -0.9703238206 + - 0.0 + - 1.0778681194 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 633a510471..1c5fa6daaa 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -209,6 +209,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.55522786079771 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5257778867 + - - 0.0 + - 0.0 + - -0.6717629317 + - - 0.9383673007 + - 0.0 + - 1.1097180666 + - - -0.9383673007 + - 0.0 + - 1.1097180666 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index c3207c0ebe..08564e4f42 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -209,6 +209,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -105.50885220708238 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3127543721 + - - -1.132310122 + - -0.0 + - -0.2080249721 + - - 1.132310122 + - 0.0 + - -0.2080249721 + - - 0.0 + - 0.0 + - 1.451873325 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index e9bac3a0df..3b8bd0ca56 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -240,6 +240,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -88.71673971261795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1303743037 + - -0.400868973 + - 0.0001812026 + - - -1.1242232844 + - 0.2627937134 + - 6.08666e-05 + - - 1.1178963612 + - 0.0884360849 + - 0.0003975153 + - - -0.1015403444 + - -1.4968165611 + - 0.0001314722 + - - 1.0453333149 + - 1.0558853231 + - 0.000434007 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index f8b51a1682..a60e7adf76 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -178,6 +178,35 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.61705738650901 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5961389413 + - 0.2174475998 + - -0.0 + - - -0.6036642617 + - -0.057667871 + - -0.0 + - - 1.2524804456 + - -0.8433426306 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index c9e488e896..886d34d129 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -209,6 +209,40 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.96511550238 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6723924912 + - -0.422961403 + - 2.86e-08 + - - 1.5723767584 + - 0.3361594739 + - -1.13e-08 + - - -1.0207975142 + - 0.0798617282 + - -6.5e-09 + - - 0.7431896253 + - -1.5165180176 + - -1.08e-08 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 811634231e..0f369ef54e 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -209,6 +209,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.52187009232468 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0860088313 + - -0.1949459894 + - 0.0 + - - -0.1283322324 + - 0.3771997845 + - -0.0 + - - -1.1235798728 + - -0.2468117195 + - 0.0 + - - -0.0154471054 + - 1.4658089535 + - -0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index f9e4f976a3..1b9bdcc730 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -179,6 +179,35 @@ calculated_data: - C - H - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.381523684210794 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5583702345 + - -0.1742250616 + - -0.0 + - - 1.3592013139 + - 0.6155757284 + - 0.0 + - - -0.5886778401 + - 0.0537218302 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index de56bb2b75..481b5fbf28 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -210,6 +210,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.808783786136804 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0735271101 + - -0.2420106841 + - -6.2585e-06 + - - -1.1672113839 + - 0.2300057326 + - 6.7676e-06 + - - 1.1396791882 + - 0.129201051 + - 4.1166e-06 + - - 0.1010611041 + - -1.3792936937 + - -3.78341e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index 74cedea8a4..d3b6d6cbdb 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -209,6 +209,40 @@ calculated_data: - N - C - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.12602391445185 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0808873987 + - 0.1223076587 + - 0.0 + - - -0.237883718 + - -0.0268404861 + - 0.0 + - - -1.403544283 + - -0.0020882103 + - 0.0 + - - 1.4393525343 + - -0.7780486055 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index f78a1682b8..981fc2f17d 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.401387974411875 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0907000725 + - -9.7754e-06 + - 0.0 + - - 0.7594884596 + - -2.0884e-05 + - 0.0 + - - -0.1271164207 + - 1.175836024 + - 0.0 + - - -1.3954726446 + - 0.7370411125 + - 0.0 + - - -1.3955064179 + - -0.7370038817 + - 0.0 + - - -0.1271611831 + - -1.1758498668 + - 0.0 + - - 2.6532558403 + - 0.9250989144 + - 0.0 + - - 2.6533102157 + - -0.9250859439 + - 0.0 + - - 0.2169625961 + - 2.1988578364 + - 0.0 + - - -2.2849891109 + - 1.3496405591 + - 0.0 + - - -2.2850334017 + - -1.3495891964 + - 0.0 + - - 0.2169026653 + - -2.198878541 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index 9293148a1f..c8cfb6dbfd 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.6066113531263566 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0002447594 + - -1.1546107661 + - 0.0 + - - -1.0883721323 + - -0.3449533664 + - 0.0 + - - -0.7167777047 + - 0.9532848495 + - 0.0 + - - 0.7163172997 + - 0.9536539865 + - 0.0 + - - 1.0885535471 + - -0.3445049108 + - 0.0 + - - -2.042823104 + - -0.8406704252 + - 0.0 + - - -1.3736455524 + - 1.8060379894 + - 0.0 + - - 1.3730045585 + - 1.8066023475 + - 0.0 + - - 2.0431799643 + - -0.8399671353 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index 510bf9185e..7c386e5914 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -271,6 +271,50 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.33216691547863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7134545369 + - -0.1707904779 + - 0.0 + - - 0.6548007783 + - 0.3902349863 + - -0.0 + - - -0.6548027164 + - -0.3902403435 + - 0.0 + - - -1.7134514197 + - 0.1707952831 + - -0.0 + - - 0.5424100696 + - 1.4896167189 + - -0.0 + - - -0.542423378 + - -1.4896230173 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index c8477bc02c..60a8a4a87a 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -271,6 +271,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.07245621308014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7067333555 + - 0.0735493595 + - 0.0987922174 + - - -0.7067360575 + - 0.0736841669 + - -0.0987064607 + - - 1.1415703646 + - 0.3211257743 + - -0.7789561697 + - - 1.0540737476 + - -0.8361955838 + - 0.3798339098 + - - -1.054121711 + - -0.8357194911 + - -0.3808534905 + - - -1.1415034871 + - 0.3201546158 + - 0.7793754539 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 9c1df9a340..d50269adae 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.647871351612213 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1851277581 + - 0.2662797293 + - 0.0007398364 + - - 0.8579461127 + - 0.6951872976 + - -0.0015356292 + - - -0.1745462484 + - -0.1849746083 + - -0.0003947743 + - - 0.1719543611 + - -1.4797429656 + - -0.0001472763 + - - -1.7487441325 + - 0.3607936952 + - 0.0003191611 + - - 2.6635543099 + - 0.5973825038 + - 0.8291129703 + - - 2.6664039088 + - 0.5982118841 + - -0.8256115331 + - - 0.6116803795 + - 1.671876167 + - 0.0004810837 + - - -0.563176572 + - -2.1608714139 + - 0.0003116819 + - - 1.1435239614 + - -1.7415190432 + - -0.0004306516 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index db2c9295e9..00ff0639b5 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -241,6 +241,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.476416123020066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5929957701 + - -0.0245637882 + - 0.0708880573 + - - -0.7358971937 + - 0.1511390715 + - -0.0233330639 + - - 1.0166190046 + - -0.9003303473 + - -0.2031258623 + - - 1.1292345179 + - 0.7966497374 + - -0.1567592301 + - - -1.145543557 + - -0.7823463731 + - 0.0270001389 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index 3bafbd630d..26c325f848 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -209,6 +209,40 @@ calculated_data: - N - N - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.9002771389346 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1169561996 + - -0.1397816443 + - 0.0 + - - -0.1110946732 + - 0.0172353444 + - -0.0 + - - -1.2298736005 + - 0.0121939733 + - -0.0 + - - 1.5680845185 + - 0.7724662863 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index 4e988f8413..01d3dd9d96 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - Br - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.155530996184236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0393982617 + - - 0.0 + - 0.0 + - -1.378939158 + isotopes: + - 79 + - 1 + symbols: + - Br + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index 751eee0e77..13dd9dfb7b 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -147,6 +147,30 @@ calculated_data: symbols: - Cl - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.90730687360374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.071029585 + - - 0.0 + - 0.0 + - -1.2075029451 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index 8de256f0c8..85f9e6ed83 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -178,6 +178,35 @@ calculated_data: - C - N - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.60387191152604 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4767e-06 + - 0.0 + - -0.4959387588 + - - -1.0242e-06 + - 0.0 + - 0.6483358296 + - - -7.6905e-06 + - 0.0 + - -1.5627182545 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 5a953aefbc..41087b9e33 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -147,6 +147,30 @@ calculated_data: symbols: - F - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.34416517638384 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0922701349 + - - 0.0 + - 0.0 + - -0.8304312138 + isotopes: + - 19 + - 1 + symbols: + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index 75534470c7..bed19b2e6d 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -178,6 +178,35 @@ calculated_data: - C - N - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.0950291275272 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -8.40393e-05 + - 0.7357131265 + - - 0.0 + - 0.0001560772 + - -0.4271938766 + - - -0.0 + - -0.0005883047 + - -1.4239216225 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index b26cf09ca4..b68c46b925 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -209,6 +209,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.637568973283173 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7077309495 + - -0.1148699028 + - -0.0574214117 + - - 0.7077309495 + - 0.1148699028 + - -0.0574214117 + - - -1.0144832773 + - 0.6410907061 + - 0.4593712887 + - - 1.0144832773 + - -0.6410907061 + - 0.4593712887 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index efb841fa24..765ba63fd0 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -178,6 +178,35 @@ calculated_data: - S - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.084644570929057 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1030042605 + - - -0.965507472 + - 0.0 + - -0.824033801 + - - 0.965507472 + - -0.0 + - -0.824033801 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 61d1ca5e3b..75998393bf 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -147,6 +147,30 @@ calculated_data: symbols: - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.844388546033171 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1076466259 + - - 0.0 + - 0.0 + - -0.8611730068 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 87495cb60f..010fb76ffe 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -210,6 +210,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.243725165893736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1146378972 + - -0.0185572962 + - -0.0 + - - -0.1347133005 + - 0.4226543049 + - -0.0 + - - -1.1513916369 + - -0.1740929893 + - 0.0 + - - 1.1023097202 + - -0.9947235451 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 80a734404a..42e872f09d 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -148,6 +148,30 @@ calculated_data: symbols: - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.92319831154462 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1082072093 + - - 0.0 + - 0.0 + - -0.8656576746 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 7a5f4351f2..addbb39a59 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -240,6 +240,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.247708198601144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6833892375 + - -2.12445e-05 + - -0.1526350279 + - - 0.7186826533 + - 2.39757e-05 + - 0.1398602317 + - - -1.0412495735 + - -0.8111266386 + - 0.3425418674 + - - -1.0412544022 + - 0.8112134922 + - 0.3423263548 + - - 1.1167674119 + - -0.0001299478 + - -0.7353048813 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index e84a057167..89e25e240a 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -241,6 +241,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.0323867800411235 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6816002071 + - -0.0271073982 + - 0.0536280723 + - - -0.6685100581 + - 0.1259503409 + - -0.018728994 + - - 1.2360501894 + - 0.8858474627 + - -0.0838463322 + - - 1.1156830638 + - -0.997181559 + - -0.141311509 + - - -1.0932540314 + - -0.7336242416 + - 0.0532213597 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index d3172255a2..6a82adc450 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -210,6 +210,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.211910919105886 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7039561204 + - 0.2257240814 + - 0.0 + - - -0.5453898477 + - -0.1552153766 + - -0.0 + - - 1.2470731018 + - -0.7454555569 + - -0.0 + - - -1.1076910429 + - 0.6328340808 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index 24ab82b29f..b1da48d8ad 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -240,6 +240,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 168.19833763282077 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6228324841 + - -0.0337122117 + - -0.0 + - - -0.6093471478 + - 0.1305926094 + - -0.0 + - - 1.0681041523 + - -1.0292617703 + - 0.0 + - - 1.2221417156 + - 0.8747662087 + - -0.0 + - - -1.1524635901 + - -0.6879720438 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index c28c2e3692..c16c017869 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -209,6 +209,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 142.49399407384175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1042066395 + - 0.1117242453 + - -0.0 + - - -0.1108220245 + - -0.0099255439 + - 0.0 + - - -1.2302699775 + - -0.0173277427 + - 0.0 + - - 1.6734388514 + - -0.6956187573 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index 3dd3542d30..2d790969a7 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - Br - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.050710185139973 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3364675843 + - - 0.0 + - 0.0 + - -1.4720456815 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index 1fbdafcb6c..2d25a9c7dc 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -62,6 +62,35 @@ calculated_data: - O - Br - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.92176880601709 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4353270621 + - 0.1167149665 + - -0.0 + - - -0.3774895337 + - -0.003724866 + - 0.0 + - - 1.7295171841 + - -0.8033494209 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index cee0dfeb74..fed6df68a1 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -178,6 +178,35 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.570960497778305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0852822636 + - 0.1179541055 + - -0.0 + - - -0.5920229117 + - -0.0083465848 + - 0.0 + - - 1.3821313905 + - -0.801740903 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 3363e7b005..e0c9a9537e 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -178,6 +178,35 @@ calculated_data: - O - F - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.151144295228296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6901729294 + - 0.1200347095 + - 0.0 + - - -0.716980217 + - -0.0156164446 + - -0.0 + - - 0.9314385178 + - -0.8197296745 + - -0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 9a55bbd123..4bdbff6e55 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -147,6 +147,30 @@ calculated_data: symbols: - O - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.831304737418836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7955572584 + - - 0.0 + - 0.0 + - -0.7071620075 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index a15b65acc2..31e1a74f38 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -148,6 +148,30 @@ calculated_data: symbols: - N - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.80745750046525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1296954476 + - - 0.0 + - 0.0 + - -0.9078681331 + isotopes: + - 14 + - 1 + symbols: + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index da9d0f247a..053e8d08fe 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -210,6 +210,40 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.6642966520859 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6315330967 + - 0.1226718482 + - -0.0 + - - -0.5845147052 + - 0.1000456284 + - -0.0 + - - 1.4073323373 + - -0.6538115653 + - 0.0 + - - -1.104927981 + - -0.7825389231 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index d4cf47cf79..025aab84cc 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.8716797978642428 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2697260402 + - -0.6763389699 + - -1.9467e-06 + - - 6.23e-08 + - 0.1251290017 + - -9.5072e-06 + - - -6.8146e-06 + - 1.4521390671 + - -1.359e-07 + - - -1.2697195575 + - -0.6763494811 + - 2.1476e-06 + - - 1.3131755256 + - -1.3285746858 + - -0.8761162865 + - - 1.3148979111 + - -1.3255767741 + - 0.8782628013 + - - 2.1504757783 + - -0.035930527 + - -0.0019252041 + - - -0.9244917723 + - 2.0163560662 + - 0.0001820879 + - - 0.9244707292 + - 2.0163682191 + - -0.0001639968 + - - -2.1504737714 + - -0.0359466453 + - 0.0016006501 + - - -1.3147437448 + - -1.3258401718 + - -0.8780819241 + - - -1.3133090391 + - -1.328333188 + - 0.8762985247 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 6489d31725..5397cd9a1b 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -209,6 +209,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.01720379134377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1573932605 + - -0.1232900155 + - -0.0 + - - -0.0447770687 + - 0.0170811414 + - 0.0 + - - -1.2061756328 + - 0.0156299748 + - 0.0 + - - 1.816314651 + - 0.6355034626 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index af75d5ff3f..7098f2328c 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -209,6 +209,40 @@ calculated_data: - N - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.745071163403765 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -6.2053e-06 + - 1.1723169085 + - - 0.0 + - 6.92786e-05 + - 0.0212785921 + - - -0.0 + - -3.78716e-05 + - -1.1770376317 + - - -0.0 + - -0.0001447459 + - 2.2334494582 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 8bf3cf4b9c..3d79f76254 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.477586683423375 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6466298812 + - -1.3956095418 + - 5.01343e-05 + - - -0.5175992287 + - 0.0999321382 + - 2.31755e-05 + - - -1.5829166809 + - 0.8995137069 + - -7.99412e-05 + - - 0.8314007854 + - 0.6841152681 + - 0.0001104752 + - - 1.9671170027 + - -0.0055477879 + - -8.89621e-05 + - - -1.6933804093 + - -1.6945645439 + - -0.0001748758 + - - -0.163863557 + - -1.8285054459 + - -0.8786351128 + - - -0.1642622136 + - -1.8284068105 + - 0.8790055022 + - - -2.5897728937 + - 0.5019613596 + - -0.0001757147 + - - -1.4739809787 + - 1.9772579691 + - -8.13952e-05 + - - 0.8704613662 + - 1.7693737223 + - 0.0003311639 + - - 1.9816068359 + - -1.0882619298 + - -0.0003259298 + - - 2.9249598665 + - 0.4967229776 + - -3.29279e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index b626cdbc47..72a840d9da 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -240,6 +240,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.260294495583603 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.2057271069 + - - 0.0 + - 0.0 + - -0.1032254919 + - - 0.0 + - 0.0 + - -1.2598965358 + - - 0.9404751289 + - 0.0 + - 1.7320832866 + - - -0.9404751289 + - 2.231e-07 + - 1.7320832866 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index a8a88cdfa4..48180574e5 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -302,6 +302,55 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.6614758361086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1869149725 + - -0.5895150251 + - 0.0 + - - 1.2187157278 + - 0.0227594954 + - 0.0 + - - 5.029e-07 + - 0.8366443631 + - 0.0 + - - -1.218735836 + - 0.0227937054 + - 0.0 + - - -2.1869030452 + - -0.5895312951 + - 0.0 + - - 1.623e-05 + - 1.4800707469 + - -0.8808349173 + - - 1.623e-05 + - 1.4800707469 + - 0.8808349173 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index 8f9e97a66e..02154279af 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -69.77375734555166 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.338375346 + - 0.0 + - 0.9795472301 + - - 1.1769340667 + - 0.0 + - 0.3027578563 + - - 1.2082024492 + - 0.0 + - -1.0779054585 + - - 0.0 + - 0.0 + - -1.7599558709 + - - -1.2082024492 + - 5.25e-08 + - -1.0779054585 + - - -1.1769340667 + - -5.99e-08 + - 0.3027578563 + - - -2.338375346 + - 9.28e-08 + - 0.9795472301 + - - 0.0 + - 0.0 + - 1.0254256713 + - - 2.1578353827 + - 0.0 + - -1.5933562877 + - - 0.0 + - 0.0 + - -2.8418451504 + - - -2.1578353827 + - 2.184e-07 + - -1.5933562877 + - - 0.0 + - 0.0 + - 2.1056535583 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index f11b3b13eb..e650946fa5 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -240,6 +240,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.870997867068066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.53218e-05 + - 2.8839e-06 + - 1.10537e-05 + - - -0.2134906507 + - -0.8917201347 + - -0.5854372948 + - - -0.5258788703 + - -0.0560519124 + - 0.9506596797 + - - 1.070771103 + - 0.0673409062 + - 0.1809858529 + - - -0.3316135126 + - 0.8804138376 + - -0.5462745602 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 533fb46d4f..65c8af3183 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -271,6 +271,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.343813108651964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1491532065 + - -0.0197006373 + - 3.776e-06 + - - -0.6592953132 + - 0.0865724729 + - 1.027e-06 + - - 1.5178046976 + - -0.5200890777 + - 0.891719169 + - - 1.5177425627 + - -0.5207714205 + - -0.8913526311 + - - 1.5162880555 + - 1.0047617185 + - -0.0004105434 + - - -0.8980295437 + - -1.2308569625 + - 4.9182e-06 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 3e362872a3..50ad07f1c7 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -209,6 +209,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.44332922289279 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.05316e-05 + - 1.17686e-05 + - -0.1529725623 + - - 0.3098991394 + - -0.9646297267 + - 0.3059189882 + - - -0.9903867901 + - 0.2139478978 + - 0.3059682769 + - - 0.6805508403 + - 0.7506112172 + - 0.3059481083 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index 85855e094f..fda9a116b4 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -240,6 +240,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.46316642513899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.58376897 + - -0.0288725994 + - 0.0 + - - -0.6645144426 + - 0.154544688 + - 0.0 + - - 1.2427083677 + - 0.8381702882 + - 0.0 + - - 1.0668265429 + - -1.0096081449 + - 0.0 + - - -1.160547632 + - -0.7371393632 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 88e7215479..935ab8a963 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -271,6 +271,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.67412786636408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6632156762 + - -0.0200222857 + - 6.434e-07 + - - -0.7467295804 + - 0.1222277071 + - 1.1912e-06 + - - 1.0256532109 + - -0.543528317 + - 0.8899539569 + - - 1.082980302 + - 0.9838402603 + - -0.0001643378 + - - 1.0256194713 + - -0.5438012582 + - -0.8898040764 + - - -1.1397103983 + - -0.7541986278 + - 1.0676e-06 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index 8eeef39dd8..bf949e291a 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -240,6 +240,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.719523059033413 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5334120703 + - -1.40994e-05 + - 1.65043e-05 + - - 0.7902505012 + - 1.83251e-05 + - -1.7473e-05 + - - -1.0406094276 + - -0.2227900261 + - -0.997346574 + - - -1.0406107324 + - 0.9751650697 + - 0.3057835537 + - - -1.0403114272 + - -0.7524370483 + - 0.6916037786 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index 95d0f7bde3..6f2817d8ed 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -241,6 +241,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.4497241319538436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5736546053 + - -7.6127e-06 + - -0.0132645635 + - - 0.7894654525 + - -3.8866e-06 + - -0.0074049633 + - - -1.002406892 + - -0.907044755 + - -0.4562581176 + - - -0.8690226809 + - 0.0002893308 + - 1.0517867711 + - - -1.0023664154 + - 0.906832193 + - -0.4567015664 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index b600227539..a209d20a51 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.5792972891148445 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1428706206 + - -0.6388659604 + - 0.0963162113 + - - 1.238232994 + - 0.0544205686 + - -0.0344903543 + - - 0.0596668776 + - 0.9319197798 + - -0.2078889587 + - - -1.0784067957 + - 0.4363275681 + - 0.4338150472 + - - -1.5487784639 + - -0.7741998454 + - -0.1355078118 + - - -0.1042139152 + - 1.0651840112 + - -1.2842600338 + - - 0.2858837715 + - 1.9031742166 + - 0.2294696616 + - - -1.7932967414 + - -0.6379190192 + - -1.1946056768 + - - -2.4475409068 + - -1.0484020975 + - 0.4097824558 + - - -0.8084006326 + - -1.5734389516 + - -0.0377975152 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index 45848e9309..4d639d6d54 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.836113370051091 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.5143089995 + - -2.95386e-05 + - -6.7956e-06 + - - 0.4182492201 + - 7.565e-07 + - 1.9467e-06 + - - -1.8508770267 + - 0.5079251029 + - -0.8964009394 + - - -1.8510349499 + - 0.5228639363 + - 0.8877627892 + - - -1.8509567307 + - -1.0306382833 + - 0.0086107885 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 59a635edf7..eb246d7cdb 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -240,6 +240,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.96733491863641 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6334896039 + - -1.3e-08 + - -2.88975e-05 + - - -0.751235315 + - 2.53e-08 + - -3.233e-07 + - - 0.9867483798 + - 0.8929480259 + - -0.5151564875 + - - 0.9866838521 + - -0.0001633455 + - 1.0307720293 + - - 0.9867479794 + - -0.8927848303 + - -0.5154392468 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index 63c908a602..a541e55fe0 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.21075715950472 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3535858185 + - -0.4012501837 + - -1.48e-08 + - - 0.4740853402 + - 0.7328920063 + - -1.1917e-05 + - - -0.8263168953 + - 0.4322641418 + - 1.85659e-05 + - - -1.2837422788 + - -0.6740690654 + - -1.12983e-05 + - - 1.184265764 + - -1.0111239336 + - -0.8854116691 + - - 2.3590770773 + - 0.0068520808 + - -0.0014396321 + - - 1.1862125776 + - -1.0095357752 + - 0.8868864497 + - - -1.4159134493 + - 1.3571403519 + - 3.9267e-05 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index a90bf015fb..af4d3064b4 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -302,6 +302,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.524158344159716 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1196422148 + - -0.2229583882 + - -0.0228605338 + - - -0.0230256421 + - 0.6060677993 + - 0.0221856602 + - - -1.1511512991 + - -0.2740774332 + - 0.0995937746 + - - 1.9653033414 + - 0.4640704103 + - -0.0283484114 + - - 1.1313790938 + - -0.835317978 + - -0.9278796412 + - - 1.170134492 + - -0.8649164514 + - 0.8582435651 + - - -1.5912546863 + - -0.0820085804 + - -0.7390877877 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index e859b2791b..c4e5ac6091 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.083145667549424 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4466048696 + - -1.2377479189 + - -1.43827e-05 + - - -0.6099582013 + - -0.0469821065 + - -5.4743e-06 + - - -1.6251842508 + - 0.5791907015 + - 2.9036e-05 + - - 0.5250261475 + - 0.7538374147 + - -4.64377e-05 + - - 1.7471470254 + - 0.0036988687 + - 2.76022e-05 + - - 1.8238719915 + - -0.6141707172 + - 0.8916378653 + - - 1.8236891477 + - -0.6146791972 + - -0.8912409605 + - - 2.5133679006 + - 0.7732898691 + - -0.0002699223 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index 1c921834bc..fed858fc10 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -302,6 +302,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.16069767381914 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6281920619 + - -0.1348121552 + - -2.33401e-05 + - - 0.3536923801 + - 0.5108658035 + - 2.46749e-05 + - - -0.6715925084 + - -0.4354901843 + - 4.004e-05 + - - -1.7171190818 + - 0.0804222553 + - -3.5451e-05 + - - 2.1724982114 + - 0.1707792048 + - -0.8915854153 + - - 1.4937298781 + - -1.2160448756 + - 0.0009296467 + - - 2.1731807119 + - 0.1722654223 + - 0.8906017378 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index 129831be7c..6de960cdbd 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.738033154772076 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9717570378 + - -0.7250934336 + - -0.1358847405 + - - 1.3227260224 + - 0.6031085126 + - 0.2319480762 + - - -0.1049658083 + - 0.7101618708 + - -0.2600080684 + - - -0.8810196634 + - -0.2920704475 + - 0.3625443655 + - - -2.2184125232 + - -0.2716262812 + - -0.0703172781 + - - 1.4127511968 + - -1.556306507 + - 0.2918583228 + - - 1.9955055275 + - -0.8593265995 + - -1.2199205915 + - - 2.9974490728 + - -0.7785223731 + - 0.2303625797 + - - 1.3256138408 + - 0.7366414245 + - 1.3166682842 + - - 1.8915784365 + - 1.4344542817 + - -0.1926084336 + - - -0.5216318848 + - 1.7005195503 + - -0.028656569 + - - -0.1423166429 + - 0.5831292652 + - -1.3529571819 + - - -2.7473040349 + - -1.0653876654 + - 0.4533304625 + - - -2.2915118862 + - -0.4459463916 + - -1.1510676647 + - - -2.6986046897 + - 0.688004583 + - 0.1582079316 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index bd4ff21a13..ed381968b2 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -210,6 +210,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.73113392023676 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2596e-06 + - -5.66749e-05 + - 0.0 + - - -0.9470675219 + - -0.5143486342 + - 0.0 + - - 0.0277917471 + - 1.077143359 + - 0.0 + - - 0.9192893324 + - -0.5624546753 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index 9926175964..5bb04d63b7 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -271,6 +271,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.97878146242057 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6041334026 + - -0.014831646 + - 5.117e-07 + - - -0.8124376755 + - 0.1425387134 + - 1.1042e-06 + - - 1.0864940185 + - -0.5403297228 + - -0.8813272364 + - - 1.0904704879 + - 0.9795541863 + - -4.50944e-05 + - - 1.0865167657 + - -0.540259286 + - 0.8813599091 + - - -1.2012179591 + - -0.8077462949 + - 1.6218e-06 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index 50a8e68ad5..728d949e2c 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -272,6 +272,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.962778661573154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.625722313 + - -0.0123227809 + - 4.47547e-05 + - - -0.7994585727 + - 0.1528882262 + - 1.94363e-05 + - - 0.9619883229 + - -0.5813096155 + - -0.8778293777 + - - 1.1252900666 + - 0.9552239151 + - 0.0017069664 + - - 0.9620446844 + - -0.5845933915 + - 0.8757186781 + - - -1.2074469428 + - -0.7856018063 + - -8.488e-07 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 565d981986..160309a936 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -302,6 +302,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.067929637013078 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7053901183 + - -4.847e-07 + - 0.0177141252 + - - 0.748685494 + - -2.688e-07 + - -0.1217786514 + - - -1.11470236 + - 0.8767605171 + - -0.4842834935 + - - -1.0730231013 + - -5.85675e-05 + - 1.0511194069 + - - -1.1147156464 + - -0.876695679 + - -0.4843876679 + - - 1.1469909645 + - 0.8119408656 + - 0.3318599797 + - - 1.1469923949 + - -0.8119423464 + - 0.3318575831 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index a684f43306..b3f6dfeae7 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.0355779770507 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2150900094 + - -4.0034e-06 + - 0.0452185169 + - - -0.7528198882 + - -2.42451e-05 + - -0.3648568862 + - - 0.0530949218 + - -1.1872254979 + - 0.1635746703 + - - 1.5202952574 + - -0.7754481824 + - -0.0310993877 + - - 1.520313322 + - 0.7754428654 + - -0.0309591627 + - - 0.0530716197 + - 1.1872454525 + - 0.1634648691 + - - -2.7359730507 + - 0.8819862886 + - -0.3321580111 + - - -2.3041726285 + - -0.0002643745 + - 1.135025416 + - - -2.736132212 + - -0.8817122173 + - -0.3325945121 + - - -0.6856584085 + - -7.57083e-05 + - -1.4604630895 + - - -0.1698221846 + - -1.3110876499 + - 1.228899592 + - - -0.1959167432 + - -2.1274874984 + - -0.3310974904 + - - 2.1649946021 + - -1.1881639497 + - 0.7448287926 + - - 1.8951186791 + - -1.1533413722 + - -0.9836795846 + - - 1.895409736 + - 1.1535114848 + - -0.9833596127 + - - 2.1648208132 + - 1.1879844979 + - 0.7452215581 + - - -0.1699800857 + - 1.3113179089 + - 1.2287354351 + - - -0.1958798573 + - 2.127414255 + - -0.3314142117 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index b4933904d5..14617ce953 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -240,6 +240,45 @@ calculated_data: - F - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -109.69808177258481 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5036065334 + - - -1.101254162 + - 1.5e-09 + - -0.2903724846 + - - 1.101254162 + - -1.5e-09 + - -0.2903724846 + - - 0.0 + - -0.91107441 + - 1.1025326582 + - - 3.28e-08 + - 0.91107441 + - 1.1025326582 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index f9c848ec96..70feefd1f9 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -179,6 +179,35 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 94.76779057354511 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.100416341 + - - -0.998814742 + - -0.0 + - -0.301249023 + - - 0.998814742 + - 0.0 + - -0.301249023 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index 72d335b814..b0d8d6f74e 100644 --- a/input/reference_sets/main/Methyleneamidogen anion.yml +++ b/input/reference_sets/main/Methyleneamidogen anion.yml @@ -175,6 +175,40 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.275258449830595 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4856432629 + - - 0.0 + - 0.0 + - -0.7492260159 + - - 0.9271994828 + - 0.0 + - 1.1653612668 + - - -0.9271994828 + - 0.0 + - 1.1653612668 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index d54a603b75..375955568a 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -210,6 +210,40 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.033286515817466 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5006149807 + - - 0.0 + - 0.0 + - -0.7350667005 + - - 0.9370093209 + - -0.0 + - 1.0708888418 + - - -0.9370093209 + - 0.0 + - 1.0708888418 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 1020aab3da..885d15460d 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -148,6 +148,30 @@ calculated_data: symbols: - C - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 144.17705628892875 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1600729739 + - - 0.0 + - 0.0 + - -0.9604378436 + isotopes: + - 12 + - 1 + symbols: + - C + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index c017d3139f..d89991b1bf 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -209,6 +209,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 259.9471883577493 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.53891e-05 + - -8.45113e-05 + - 0.0 + - - 0.0764873366 + - 1.0874714806 + - 0.0 + - - -0.9804941009 + - -0.4773156039 + - 0.0 + - - 0.904099099 + - -0.6096488089 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index 75ae65d9fe..f927e30404 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -271,6 +271,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.856083014829487 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0326099307 + - -0.2206416182 + - -4.18e-08 + - - -0.0581546812 + - 0.6149300747 + - 2.784e-07 + - - -1.2212237391 + - -0.278702864 + - -1.53e-08 + - - 1.0448238793 + - -0.8804999091 + - -0.8867683857 + - - 1.9497072069 + - 0.3950207252 + - -1.01521e-05 + - - 1.0448366921 + - -0.8804887926 + - 0.886776684 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index b41281cff9..6ffcd1c948 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -272,6 +272,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.5228496837590733 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0846811072 + - -0.1818147597 + - -1.5069e-06 + - - -0.1585604357 + - 0.5435897308 + - 2.5231e-06 + - - -1.1722686654 + - -0.2791339775 + - 4.155e-07 + - - 1.1358689608 + - -0.7983220246 + - 0.8947696406 + - - 1.135472632 + - -0.7989690698 + - -0.8943450249 + - - 1.867204573 + - 0.572533626 + - -0.0004390835 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index b1f6731ffc..dde2494c47 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.654602695920591 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7666171691 + - -0.2947354721 + - 0.1777679956 + - - -0.5071025939 + - 0.1606540503 + - -0.508115519 + - - 1.0765108265 + - -0.5264498427 + - 0.0560091558 + - - 0.3791549066 + - 1.1425932629 + - 0.1535780253 + - - -1.6046005271 + - -0.3711970917 + - 1.2531535504 + - - -2.5752983243 + - 0.4167913933 + - -0.0061511052 + - - -2.0830928359 + - -1.2707683293 + - -0.1893516424 + - - -0.5694460865 + - 0.2392796781 + - -1.5876726283 + - - 0.8736010397 + - 1.8886915929 + - -0.4539425953 + - - 0.1020526491 + - 1.4693291923 + - 1.148434917 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index a79b27dbe8..2284249ed7 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -209,6 +209,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.06072071298097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0930571154 + - 0.6055909981 + - -0.0 + - - -3.1472e-06 + - 5.54901e-05 + - 0.0 + - - -1.0710726288 + - 0.6436606769 + - 0.0 + - - -0.0219817328 + - -1.2493002289 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index c779861abc..819ae2e50c 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -240,6 +240,45 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.94444282452598 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1062773839 + - 0.5676844364 + - 0.0 + - - -0.1431783946 + - -0.0356488091 + - 0.0 + - - -0.1409110921 + - -1.2398382799 + - 0.0 + - - -1.0544229418 + - 0.7270236348 + - 0.0 + - - 1.7147019628 + - -0.1894166667 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index 8274ea5f20..0538853e7f 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -148,6 +148,30 @@ calculated_data: symbols: - N - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.44982919625694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6087653101 + - - 0.0 + - 0.0 + - -0.5326696463 + isotopes: + - 14 + - 16 + symbols: + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index 357e0c54be..3eef35a9f4 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -148,6 +148,30 @@ calculated_data: symbols: - C - N + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 114.11311062653391 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6240318904 + - - 0.0 + - 0.0 + - -0.5348844775 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index b5a31c9357..dc85760286 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -178,6 +178,35 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.47596315423627 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4603844087 + - - -1.0613162579 + - -0.0 + - -0.2014181788 + - - 1.0613162579 + - 0.0 + - -0.2014181788 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 5261f40d16..1f08e5f7c0 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.798316539377296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2762101179 + - -1.0756692133 + - -8.85932e-05 + - - 1.7143883595 + - 2.199e-07 + - 5.86e-08 + - - 2.276215859 + - 1.0756670047 + - 8.84158e-05 + - - 0.2373163678 + - 3.594e-07 + - 2.381e-07 + - - -0.4254537181 + - -1.2133792806 + - 3.28508e-05 + - - -1.8109110514 + - -1.2049534835 + - 3.60091e-05 + - - -2.5006207423 + - 9.207e-07 + - -7.7e-09 + - - -1.8109111158 + - 1.2049545001 + - -3.6062e-05 + - - -0.4254533765 + - 1.2133801534 + - -3.26865e-05 + - - 0.14193074 + - -2.1317577936 + - 5.63582e-05 + - - -2.3524269947 + - -2.1411890859 + - 6.60465e-05 + - - -3.5829386612 + - -3.53e-08 + - -1.441e-07 + - - -2.3524274377 + - 2.141189557 + - -6.66574e-05 + - - 0.1419378386 + - 2.1317544706 + - -5.66451e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index 7eac58f71b..24f6de742f 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -179,6 +179,35 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.462270826240243 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3210894728 + - - -1.0919613514 + - -0.0 + - -0.1404766443 + - - 1.0919613514 + - 0.0 + - -0.1404766443 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 09ed746bbf..d6bd3ef9bf 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -302,6 +302,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.98347245710972 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3172514536 + - 0.000311293 + - -0.0032549333 + - - 0.1727558835 + - 8.517e-07 + - -0.0095328181 + - - 0.7268509727 + - 1.0779772934 + - 0.0024826045 + - - 0.7262202955 + - -1.0783045358 + - 0.002481199 + - - -1.6544594866 + - -0.9021225936 + - -0.4994328711 + - - -1.6216958167 + - -0.0025783937 + - 1.0406180435 + - - -1.6541973047 + - 0.9054452069 + - -0.4946362739 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index 9f4d5532cc..5fa738ea73 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -178,6 +178,35 @@ calculated_data: - O - N - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 230.2739536777884 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2e-09 + - -7.1e-09 + - -1.1113201892 + - - 5.1e-09 + - 1.63e-08 + - 2.2e-09 + - - -2.2e-09 + - -7.1e-09 + - 1.1113201873 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index 2c26df185c..60489411d0 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -210,6 +210,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.690076758842288 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6553682036 + - -1.0173751091 + - -0.0 + - - -0.0656518721 + - 0.0003602374 + - 0.0 + - - -1.2552620436 + - 0.0009292992 + - 0.0 + - - 0.657339228 + - 1.0161306022 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index 93597d67f9..bc34af2efe 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -178,6 +178,35 @@ calculated_data: - Cl - N - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.024167943080217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0497311816 + - -0.0617403213 + - 0.0 + - - -0.797808758 + - 0.5269499711 + - -0.0 + - - -1.5325960977 + - -0.3298830419 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index cac9b767ca..671f1cb312 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -178,6 +178,35 @@ calculated_data: - N - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.71799566202948 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5574531701 + - 0.1579173856 + - -0.0 + - - -0.619843999 + - -0.0411400602 + - -0.0 + - - 1.0565798013 + - -0.7763012177 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index 2c9779bfa3..5ea1346002 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -209,6 +209,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.76984781809588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1612285098 + - -0.5195226214 + - 0.0 + - - -1.0465012539 + - 0.2546118102 + - -0.0 + - - 1.0742211313 + - 0.0706092046 + - 0.0 + - - 0.9068405493 + - 1.0348902315 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index 4fb5a73dcc..4c211a6c89 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -178,6 +178,35 @@ calculated_data: - N - N - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.076498789948975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -3.74176e-05 + - 1.1901478821 + - - 0.0 + - 7.27138e-05 + - 0.0750560229 + - - -0.0 + - -3.08842e-05 + - -1.1070534169 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index b38bd2ce0b..57268e9cb6 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -210,6 +210,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.74866356686592 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.544992313 + - -8.673e-07 + - -0.0368977348 + - - 0.7244620442 + - 2.1075e-06 + - 0.0103725923 + - - -1.0460847003 + - 0.874690993 + - 0.0618987392 + - - -1.0460806427 + - -0.8746950755 + - 0.06189858 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index 27d7781f02..a2c45f3670 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -209,6 +209,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.566172627424613 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2476105456 + - -1.1745e-06 + - 1.1e-09 + - - -0.5844488683 + - -7.8e-09 + - 0.0 + - - -1.0698871469 + - 1.0805924654 + - 0.0 + - - -1.0698925027 + - -1.0805899628 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 17f1283f88..26fbed1af9 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -333,6 +333,60 @@ calculated_data: - S - S - S + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.241714447126657 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1861401776 + - -0.8064390474 + - 0.5040427291 + - - 2.1186238049 + - 0.9777871893 + - -0.5040513622 + - - 0.8064028037 + - 2.186069415 + - 0.5041220865 + - - -0.9777471459 + - 2.1185709005 + - -0.5041133448 + - - -2.1861401776 + - 0.8064390474 + - 0.5040427291 + - - -2.1186238049 + - -0.9777871893 + - -0.5040513622 + - - -0.8064028037 + - -2.186069415 + - 0.5041220865 + - - 0.9777471459 + - -2.1185709005 + - -0.5041133448 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 58ce4fdf28..5806b45e22 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.68394226028067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.343666427 + - 0.0 + - 1.7016443516 + - - 0.6926068166 + - 0.0 + - 0.5306009179 + - - 1.392711144 + - 0.0 + - -0.6570406371 + - - 0.6931532177 + - 0.0 + - -1.8566840419 + - - -0.6931532177 + - 1.626e-07 + - -1.8566840419 + - - -1.392711144 + - 1.436e-07 + - -0.6570406371 + - - -0.6926068166 + - -7.61e-08 + - 0.5306009179 + - - -1.343666427 + - -2.299e-07 + - 1.7016443516 + - - 2.4739026031 + - 0.0 + - -0.6251083427 + - - 1.2377011298 + - 0.0 + - -2.7909167825 + - - -1.2377011298 + - 3.716e-07 + - -2.7909167825 + - - -2.4739026031 + - 3.691e-07 + - -0.6251083427 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index 23a7fa1975..2b8f4aeb70 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.79189302654373 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0003342525 + - -1.0673549042 + - 0.0 + - - -0.0002250616 + - -0.0635476897 + - -1.0331956546 + - - 0.000211405 + - 1.0721263868 + - 0.0 + - - -0.0002250616 + - -0.0635476897 + - 1.0331956546 + - - 0.8896021487 + - -0.1325864536 + - -1.6625339355 + - - -0.8907857633 + - -0.1325722495 + - -1.6615205947 + - - -0.8872824348 + - 1.6999803113 + - 0.0 + - - 0.8884081263 + - 1.6989897209 + - 0.0 + - - -0.8907857633 + - -0.1325722495 + - 1.6615205947 + - - 0.8896021487 + - -0.1325864536 + - 1.6625339355 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index 751e0f9629..95fc85b0ca 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -302,6 +302,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.286941831743382 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7308914657 + - -0.0 + - 0.3701054396 + - - 0.0 + - 0.0 + - -0.8496990774 + - - -0.7308914657 + - -0.0 + - 0.3701054396 + - - 1.2641425887 + - 0.9186219122 + - 0.589081836 + - - 1.2641425887 + - -0.9186219122 + - 0.589081836 + - - -1.2641425887 + - 0.9186219122 + - 0.589081836 + - - -1.2641425887 + - -0.9186219122 + - 0.589081836 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index cf72a9e5a8..b8cab558ea 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -210,6 +210,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.50340794950003 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2548623722 + - -0.1293981273 + - 0.0 + - - -0.0226700116 + - 0.0355172442 + - 0.0 + - - -1.1894274558 + - 0.0081660968 + - 0.0 + - - 2.1222654829 + - 0.4979565238 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index b3c6afac7a..be4248f9fd 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -178,6 +178,35 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 199.78519931990982 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -9.4893e-06 + - 0.5137338754 + - - 0.0 + - 3.5525e-06 + - -0.5865985789 + - - 0.0 + - 2.85155e-05 + - 1.6103853786 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index eed56f3ff7..83055427fe 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -209,6 +209,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.82136566661939 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.9268e-06 + - 5.9219e-05 + - -0.0719294858 + - - -0.0351328442 + - -0.9427169366 + - 0.1917233807 + - - 0.8342519854 + - 0.4407253208 + - 0.1918610519 + - - -0.7991665556 + - 0.501517864 + - 0.1918514535 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index a6c5a17df1..b7b0210f0e 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -178,6 +178,35 @@ calculated_data: - F - O - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.6278873709428727 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0879205962 + - 0.0 + - 0.2643193137 + - - 0.0 + - 0.0 + - -0.5947184382 + - - -1.0879205962 + - -0.0 + - 0.2643193137 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index c5149e38d0..e8d98b9d5c 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -178,6 +178,35 @@ calculated_data: - O - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.02336729708978 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0618486461 + - -0.0 + - 0.2139102455 + - - 0.0 + - 0.0 + - -0.4278204522 + - - -1.0618486461 + - 0.0 + - 0.2139102455 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index 449ba7fb34..63dd26ca94 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -209,6 +209,40 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.1176355229248666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4964816937 + - -0.3127177622 + - -0.1228525132 + - - 0.4823612424 + - 0.6503066344 + - 0.027680975 + - - -1.0294539151 + - -0.1251782901 + - -0.0020153126 + - - 1.6699730669 + - -0.5726800454 + - 0.7956326199 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 1f18e568ec..4837f0fed5 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -240,6 +240,45 @@ calculated_data: - N - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.715721108314344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2759265956 + - -0.46891631 + - 0.0 + - - 0.5291645658 + - 0.7285727159 + - 0.0 + - - -0.8209280438 + - 0.540960308 + - 0.0 + - - -1.1575407337 + - -0.5896209145 + - 0.0 + - - 0.5660928854 + - -1.1470060874 + - 0.0 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 4a17f907f9..1b190e0b8f 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -426,6 +426,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.63175613776299 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1673847513 + - -0.748846496 + - 0.0 + - - 1.1912420518 + - 0.6463583514 + - 0.0 + - - 0.0001360564 + - 1.3638345638 + - 0.0 + - - -1.1911040522 + - 0.6465868554 + - 0.0 + - - -1.1675439575 + - -0.748624884 + - 0.0 + - - -0.0001522109 + - -1.5472497569 + - 0.0 + - - 2.1444733892 + - -1.2426962379 + - 0.0 + - - 2.1409914425 + - 1.1809871531 + - 0.0 + - - 0.0002374426 + - 2.4502332647 + - 0.0 + - - -2.1407457785 + - 1.1814024685 + - 0.0 + - - -2.1447323287 + - -1.2422784508 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 6035e0045e..984bd5de18 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.132190505153797 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8462278125 + - 0.0290982189 + - 9.054e-07 + - - 1.1240651776 + - 1.2120588258 + - -1.253e-07 + - - -0.2633810928 + - 1.1910791119 + - -1.1161e-06 + - - -0.9328804242 + - -0.0256231333 + - -7.233e-07 + - - -0.2182794915 + - -1.2169823613 + - -6.704e-07 + - - 1.1655390227 + - -1.1821567015 + - 1.553e-07 + - - -2.2949604312 + - -0.1108797371 + - -7.081e-07 + - - 2.9277250127 + - 0.048885961 + - 2.2605e-06 + - - 1.6403899816 + - 2.1635186315 + - -2.014e-07 + - - -0.8258093272 + - 2.118579487 + - -2.7806e-06 + - - -0.761503809 + - -2.1524216682 + - -3.313e-07 + - - 1.7190023222 + - -2.1125549601 + - 9.852e-07 + - - -2.667866756 + - 0.7761866816 + - 1.51773e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index 8e229a608f..17156a29b0 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -383,6 +383,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.79024743698352 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8206017144 + - 3.9008e-06 + - 0.0 + - - 1.0943642412 + - 1.1927072121 + - 0.0 + - - -0.2858348518 + - 1.2057185939 + - 0.0 + - - -1.0744699147 + - -1.8758e-06 + - 0.0 + - - -0.2858273659 + - -1.2057187216 + - 0.0 + - - 1.0943716333 + - -1.1927054925 + - 0.0 + - - -2.3354359398 + - -3.5393e-06 + - 0.0 + - - 2.9043776844 + - 7.5893e-06 + - 0.0 + - - 1.6295744504 + - 2.1402295427 + - 0.0 + - - -0.8296497132 + - 2.145563656 + - 0.0 + - - -0.8296354012 + - -2.1455691272 + - 0.0 + - - 1.6295877592 + - -2.1402250482 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 97c4e667d1..7fc198483a 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -458,6 +458,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.393695237985774 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7719115113 + - 4.4279e-06 + - 0.0 + - - 1.0795825605 + - 1.2201683695 + - 0.0 + - - -0.2876885712 + - 1.2358134478 + - 0.0 + - - -1.0429111324 + - -2.8438e-06 + - 0.0 + - - -0.2876806001 + - -1.235814558 + - 0.0 + - - 1.0795906144 + - -1.2201653634 + - 0.0 + - - -2.2868446875 + - -3.4114e-06 + - 0.0 + - - 2.8541287011 + - 7.7748e-06 + - 0.0 + - - 1.636918787 + - 2.1480086667 + - 0.0 + - - -0.8550340116 + - 2.157040534 + - 0.0 + - - -0.8550165505 + - -2.1570487128 + - 0.0 + - - 1.6369342786 + - -2.1480018515 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index a398a2873a..576b5fb121 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -427,6 +427,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 89.32137828896279 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2200142991 + - -0.7672966991 + - 0.0 + - - 1.2069116726 + - 0.6277180461 + - 0.0 + - - 2.3698e-06 + - 1.3151338563 + - 1.2e-09 + - - -1.2069043742 + - 0.6277280056 + - 0.0 + - - -1.2200220297 + - -0.7672899168 + - 0.0 + - - -3.4877e-06 + - -1.3871782322 + - 0.0 + - - 2.1516215739 + - -1.318297768 + - 0.0 + - - 2.1426436937 + - 1.1731142275 + - 0.0 + - - 9.9398e-06 + - 2.3974589179 + - 0.0 + - - -2.1426338499 + - 1.1731222088 + - 0.0 + - - -2.1516320572 + - -1.3182879455 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 90f7223c06..62f7ed3b85 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.818623796307236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2467724017 + - 0.2605690559 + - 0.0427443761 + - - 1.3508946797 + - 1.3204042969 + - -0.0240597399 + - - -0.0116043985 + - 1.0820883303 + - -0.0738783845 + - - -0.5082093668 + - -0.2215801683 + - -0.0526269471 + - - 0.4015172017 + - -1.2754025831 + - 0.0025914492 + - - 1.7673573943 + - -1.0396786413 + - 0.053665851 + - - -1.9513311882 + - -0.5232330609 + - -0.0878402278 + - - -2.9425550766 + - 0.335214835 + - 0.1174812889 + - - 3.3118353814 + - 0.4501000236 + - 0.0791609019 + - - 1.7188593618 + - 2.3384169261 + - -0.0442565042 + - - -0.6956666416 + - 1.9179923243 + - -0.1434881159 + - - 0.0289839023 + - -2.2932867874 + - 0.01094508 + - - 2.4566390553 + - -1.8729817421 + - 0.0999531961 + - - -2.1970439694 + - -1.5618948983 + - -0.2891980462 + - - -3.973701197 + - 0.0126793362 + - 0.071126281 + - - -2.7669557762 + - 1.3786824306 + - 0.3472912117 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 7e92713673..d1843e545b 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -426,6 +426,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 275.62532391550906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2684308283 + - -0.8166213392 + - 0.0 + - - 1.2082549008 + - 0.6068033196 + - 0.0 + - - 0.0001252719 + - 1.2879522982 + - 0.0 + - - -1.2081012359 + - 0.6069398743 + - 0.0 + - - -1.2686332694 + - -0.8163646249 + - 0.0 + - - -0.0001104077 + - -1.1703575497 + - 0.0 + - - 2.1768228506 + - -1.3999453146 + - 0.0 + - - 2.1619526432 + - 1.1201613275 + - 0.0 + - - 0.0002238508 + - 2.3686982479 + - 0.0 + - - -2.1616610456 + - 1.1205159304 + - 0.0 + - - -2.1771348271 + - -1.3995420613 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 295c79b52a..863fcb10dd 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -209,6 +209,40 @@ calculated_data: - O - Cl - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.96286289806554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.494635187 + - - 0.0 + - 0.0 + - 1.6670623128 + - - -1.4437498862 + - 0.0 + - -0.4795389376 + - - 1.4437498862 + - -0.0 + - -0.4795389376 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 8e2a1a2668..0b04624176 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -612,6 +612,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.097508700928051 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3720297364 + - -0.0543318288 + - 0.319157801 + - - 0.7934015551 + - 1.1754949522 + - -0.2083822999 + - - -0.6608713302 + - 1.2827093184 + - 0.2282964504 + - - -1.4472929265 + - 0.0572728526 + - -0.2326274728 + - - -0.7607144827 + - -1.2264381105 + - 0.2283695016 + - - 0.6980131035 + - -1.2345106686 + - -0.2082619552 + - - 2.3597244416 + - -0.093161893 + - 0.1054008798 + - - 0.8358875693 + - 1.2108027496 + - -1.3116430747 + - - 1.3683537618 + - 2.0225066759 + - 0.1698751034 + - - -1.1027774624 + - 2.1970560212 + - -0.1738417829 + - - -0.6927265211 + - 1.3515582659 + - 1.3193732816 + - - -2.4742789341 + - 0.0978815355 + - 0.1362991764 + - - -1.5035183351 + - 0.0593716614 + - -1.3273489618 + - - -1.2737517998 + - -2.1029137542 + - -0.1739555338 + - - -0.7977516373 + - -1.2922062984 + - 1.3194671206 + - - 1.2037554293 + - -2.1246511582 + - 0.1694701547 + - - 0.7376598172 + - -1.2730910688 + - -1.3115663148 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index e863fe71d7..560aaab2c6 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -241,6 +241,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 137.19191426399075 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117715235 + - -9.709e-07 + - -2.6727e-06 + - - -0.1997422716 + - 4.1227e-06 + - 1.46294e-05 + - - -1.478943483 + - -1.789e-06 + - -8.233e-06 + - - 1.6829165981 + - 0.9264968075 + - -1.11713e-05 + - - 1.6829065196 + - -0.9265049844 + - -1.11707e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index f4c040bb78..5db33cfe81 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.37716552737922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.963149271 + - -0.0379415295 + - 0.075012974 + - - 0.674979639 + - 0.748886616 + - -0.0946435877 + - - -0.5568813964 + - -0.1365648352 + - -0.0185578357 + - - -1.7401548989 + - 0.5341399381 + - 0.0677093804 + - - -0.5045136046 + - -1.348281979 + - -0.0389930671 + - - 2.0361791313 + - -0.8206494973 + - -0.6776094365 + - - 1.9960130984 + - -0.5217835694 + - 1.0503659729 + - - 2.8280741979 + - 0.6190145584 + - -0.0157832615 + - - 0.6554757567 + - 1.2527581265 + - -1.0657408593 + - - 0.5910749546 + - 1.5349785054 + - 0.6605197234 + - - -2.5917794258 + - 0.00100455 + - 0.0656715833 + - - -1.7853296657 + - 1.5356720838 + - 0.0496858484 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index 95273131fe..efa0db3e90 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -426,6 +426,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.323583119920798 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2655209351 + - -0.2598409253 + - -1.345e-06 + - - -4.02e-08 + - 0.588665888 + - 1.7742e-06 + - - -1.2655210786 + - -0.2598408939 + - 2.2832e-06 + - - 1.3019487756 + - -0.9050164595 + - -0.8804580231 + - - 1.3024682572 + - -0.9042540398 + - 0.8809912069 + - - 2.1647458229 + - 0.3573549872 + - -0.0005334774 + - - 1.33181e-05 + - 1.2449642739 + - 0.8741914272 + - - -1.3074e-05 + - 1.2449629354 + - -0.8741890717 + - - -2.1647463108 + - 0.3573545939 + - 0.000320791 + - - -1.30235562 + - -0.9043918975 + - -0.8808942388 + - - -1.3020600672 + - -0.9048788069 + - 0.8805551113 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 40cb88b0b3..3c7ed90816 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.363524029592534 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2278643213 + - -0.1619595667 + - 9.33e-08 + - - -0.1351270898 + - 0.4558688975 + - 3.3817e-06 + - - -1.2726161219 + - -0.2218819425 + - -9.06e-08 + - - 1.1672607475 + - -1.2504172327 + - 0.0001062711 + - - 1.7985180261 + - 0.1512359504 + - 0.876962965 + - - 1.7984287062 + - 0.1510662718 + - -0.8770825624 + - - -0.1718262641 + - 1.5419539466 + - -1.6331e-06 + - - -2.2310503629 + - 0.2802993858 + - -7.31e-06 + - - -1.2820575104 + - -1.3063026515 + - 1.9628e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index 4a5ceb21e6..8c02d86c8b 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.883309007854216 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4286110976 + - -0.5021444629 + - 8.92054e-05 + - - 0.544553288 + - 0.7322106143 + - -0.0001427595 + - - -0.9264903433 + - 0.4220317956 + - 0.0001605357 + - - -1.387699848 + - -0.6879444486 + - -0.0001055998 + - - 1.2339851326 + - -1.117088723 + - 0.877808354 + - - 1.2324302762 + - -1.118498004 + - -0.8762852841 + - - 2.4817656127 + - -0.2229476844 + - -0.0010424202 + - - 0.7348131947 + - 1.3713386596 + - -0.8696558398 + - - 0.7351802924 + - 1.3719842352 + - 0.8687999727 + - - -1.5966199781 + - 1.3061794234 + - 0.0005781267 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index c9bfdb9efc..89ce374b8e 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -396,6 +396,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.428639865887344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2186405563 + - -0.2405338016 + - -0.0196910669 + - - -0.0809741861 + - 0.5558329464 + - 0.0259825787 + - - -1.2948458133 + - -0.2963174721 + - -0.0160692358 + - - 1.2743622218 + - -0.9369498496 + - 0.8188730113 + - - 2.0888133873 + - 0.4143282188 + - 0.029735757 + - - 1.2851075267 + - -0.8224571972 + - -0.9401407953 + - - -0.0937154849 + - 1.1752427863 + - 0.9351838115 + - - -0.1062243207 + - 1.2777527642 + - -0.7988498807 + - - -2.2747934669 + - 0.1391785188 + - -0.147589672 + - - -1.230473205 + - -1.3609852777 + - 0.1614541122 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index 0674bcbb93..f613d01f54 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.807643806828292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.4997703278 + - 0.1006356516 + - 0.1474163841 + - - -0.1501645923 + - -0.0439579748 + - -0.4897478712 + - - 1.035281479 + - 0.6144218799 + - 0.0566368883 + - - 0.8209048995 + - -0.7820194397 + - 0.2480077502 + - - -1.3931345978 + - 0.3292230251 + - 1.207861725 + - - -2.0715500809 + - -0.8229909655 + - 0.0495788724 + - - -2.0650520713 + - 0.9026606785 + - -0.3301497702 + - - -0.1475862013 + - -0.2712925728 + - -1.5532396611 + - - 0.9337144461 + - 1.2219763897 + - 0.9506291356 + - - 1.864289956 + - 0.8699816219 + - -0.5945747105 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 26c6567b71..6d86d0464c 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -302,6 +302,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.98698917195461 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2390828655 + - -1.94241e-05 + - -2.7706e-05 + - - -0.2199844385 + - 0.0001538558 + - -7.33315e-05 + - - -1.4175951263 + - -3.21704e-05 + - 1.61004e-05 + - - 1.6234499386 + - -0.0984446326 + - 1.0148835182 + - - 1.6241839232 + - 0.9280270737 + - -0.4221068471 + - - 1.6237004986 + - -0.8300505897 + - -0.5922970181 + - - -2.4803541641 + - -0.0001454194 + - 2.99694e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index 9e8cbedc59..0c68ed2e6f 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -241,6 +241,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.7584471047373 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.27801e-05 + - 0.0001946447 + - -1.2652455275 + - - -4.7004e-06 + - 0.0 + - -0.0 + - - -3.27801e-05 + - -0.0001946447 + - 1.2652455275 + - - 0.0002107816 + - -0.0006347771 + - -2.3278086445 + - - 0.0002107816 + - 0.0006347771 + - 2.3278086445 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index ae30e54d00..7822024626 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -426,6 +426,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.57793166034771 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1356842845 + - 0.7174420158 + - 0.0 + - - 0.00019578 + - 1.4109564048 + - 0.0 + - - -1.1355337155 + - 0.7177419986 + - 0.0 + - - -1.1907931415 + - -0.6683704297 + - 0.0 + - - -0.0001296542 + - -1.376404205 + - 0.0 + - - 1.1905980438 + - -0.6686591213 + - 0.0 + - - 2.049950004 + - 1.3011349297 + - 0.0 + - - -2.0497469649 + - 1.3014853599 + - 0.0 + - - -2.1463365487 + - -1.1751729283 + - 0.0 + - - -0.0002383473 + - -2.4590972621 + - 0.0 + - - 2.1460464939 + - -1.1755464831 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index ccf7d58ee2..6cfa889641 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.0804131878714202 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001718469 + - -1.16375187 + - -0.3590814295 + - - -1.1523877371 + - -0.4460987636 + - 0.175026952 + - - -0.7753929724 + - 1.0212038348 + - -0.0583767467 + - - 0.7720359388 + - 1.0238389601 + - -0.0575209839 + - - 1.1539579719 + - -0.4425636894 + - 0.1743730704 + - - 0.0033197018 + - -2.1387982077 + - -0.0882512149 + - - -2.067569716 + - -0.7388519505 + - -0.3399920005 + - - -1.2934844788 + - -0.6272886922 + - 1.2522439494 + - - -1.156153734 + - 1.3595895794 + - -1.0212427748 + - - -1.195649149 + - 1.6706991952 + - 0.7085969588 + - - 1.1891183569 + - 1.6735653401 + - 0.7109924676 + - - 1.1527983778 + - 1.3651271498 + - -1.0193519081 + - - 1.296718591 + - -0.6240981116 + - 1.2512975933 + - - 2.06959356 + - -0.7319632637 + - -0.3417368157 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index 1c6439af71..dc5bd3286f 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.535416270291336 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2543367093 + - -0.5832930748 + - 0.6115109978 + - - -1.5991926227 + - 0.1775050054 + - -0.5294634898 + - - -0.0915915466 + - 1.043108323 + - -0.0329672278 + - - 1.0550138003 + - -0.307959754 + - -0.0759992176 + - - 2.4556090492 + - 0.0731869208 + - 0.3326024649 + - - 0.7447300558 + - -1.4245929587 + - -0.401829588 + - - -3.1672691813 + - -1.0697351676 + - 0.2633673928 + - - -2.5138169786 + - 0.0866438116 + - 1.4313210445 + - - -1.5832438289 + - -1.3529226088 + - 0.9894402631 + - - -1.3261037943 + - -0.4914160448 + - -1.3440521715 + - - -2.2568328333 + - 0.9505907451 + - -0.926700659 + - - 2.5534338325 + - 1.13777577 + - 0.5362934965 + - - 3.1395129254 + - -0.2162229366 + - -0.4646309958 + - - 2.7193830522 + - -0.4943376516 + - 1.2251694465 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index b397f0740f..35eba10884 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -612,6 +612,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.44047259423924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5960110007 + - -1.276720169 + - 0.7275656601 + - - 1.307091429 + - -0.1611976049 + - -0.2653249303 + - - 2.5061322143 + - 0.7549789865 + - -0.4713807383 + - - -0.094789077 + - 0.8604381244 + - 0.2861995114 + - - -1.4499970766 + - -0.1880621758 + - -0.1627523474 + - - -1.3110598592 + - -1.2544384639 + - -0.7048827745 + - - -2.7997880391 + - 0.3846590672 + - 0.1914213169 + - - 0.7266829978 + - -1.9189316486 + - 0.8558204366 + - - 2.4232958738 + - -1.8909869066 + - 0.364736822 + - - 1.8767303589 + - -0.8636932285 + - 1.6982268109 + - - 0.991794046 + - -0.5916493043 + - -1.2159690584 + - - 2.7968127042 + - 1.237858797 + - 0.4638697001 + - - 3.3573107981 + - 0.1692635564 + - -0.8221180885 + - - 2.2961760991 + - 1.5314069151 + - -1.2066100167 + - - -3.3154033437 + - -0.3244016483 + - 0.8386876474 + - - -2.7232718632 + - 1.3486799103 + - 0.6902406557 + - - -3.3817207365 + - 0.4890026537 + - -0.724188661 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index 36cc1843b8..5d0b31b518 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -192.33183631522147 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.6564598192 + - -0.2209869541 + - 0.4796533918 + - - -1.5074438896 + - -0.0788478688 + - -0.2064790595 + - - -1.201556217 + - -0.797530342 + - -1.1199553368 + - - -0.6975469976 + - 1.0883943853 + - 0.292555225 + - - 0.6967480115 + - 1.0865728006 + - -0.3010528809 + - - 1.5076866012 + - -0.0759528189 + - 0.2073540093 + - - 1.2047745993 + - -0.7844831768 + - 1.1297054175 + - - 2.6541003054 + - -0.226188475 + - -0.4813628803 + - - -3.117226895 + - -0.981049988 + - 0.0947426773 + - - -1.2355196915 + - 1.999591649 + - 0.0227730029 + - - -0.6680741092 + - 1.0431003246 + - 1.3807811071 + - - 1.2339693972 + - 2.000260769 + - -0.0381590782 + - - 0.6674776536 + - 1.0328910604 + - -1.3888765008 + - - 3.1158403441 + - -0.9822812216 + - -0.0898497085 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index 2a7e44d66b..c429b85e62 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.82981051487146 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9557636427 + - -0.2077368087 + - -0.0002914478 + - - 1.8705414073 + - 0.1635209601 + - -1.3485e-06 + - - 0.4761494536 + - 0.6033485428 + - 0.0002380272 + - - -0.4761431772 + - -0.6033269832 + - 0.0002380336 + - - -1.8705397045 + - -0.1635153956 + - -1.3063e-06 + - - -2.9557739423 + - 0.207707215 + - -0.0002914667 + - - 0.3017429178 + - 1.2242006658 + - -0.8784063865 + - - 0.301954364 + - 1.2240548727 + - 0.8790264022 + - - -0.3019422282 + - -1.2240327199 + - 0.8790257065 + - - -0.3017308314 + - -1.2241784075 + - -0.8784057563 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index a1222c1689..36a9181c17 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -148,6 +148,30 @@ calculated_data: symbols: - S - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.95522078595995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0789664439 + - - 0.0 + - 0.0 + - -1.2634631022 + isotopes: + - 32 + - 1 + symbols: + - S + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index 7d5963480b..59916a8370 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -302,6 +302,55 @@ calculated_data: - F - F - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -299.7132735627547 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.4916934875 + - -1.2694350559 + - 0.7785883186 + - - -1.4655140561 + - 0.5585162807 + - -0.0147355791 + - - 0.2654084021 + - 0.7322318719 + - 1.3610406543 + - - 1.4655140561 + - -0.5585162807 + - 0.0147355791 + - - -0.2654084021 + - -0.7322318719 + - -1.3610406543 + - - 0.4916934875 + - 1.2694350559 + - -0.7785883186 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index ca4386355b..b1c7f4e6f8 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -178,6 +178,35 @@ calculated_data: - O - S - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.71136424166339 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2302171867 + - -0.0 + - 0.3632746786 + - - -0.0 + - 0.0 + - -0.3632746786 + - - -1.2302171867 + - -0.0 + - 0.3632746786 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index ad0c1003ab..483ee10eaf 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -148,6 +148,30 @@ calculated_data: symbols: - S - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.4963213484496407 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.493447664 + - - 0.0 + - 0.0 + - -0.986895328 + isotopes: + - 32 + - 16 + symbols: + - S + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index b43240f894..417a78ab86 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -209,6 +209,40 @@ calculated_data: - O - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -88.5091050117408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 5.25708e-05 + - - 0.0 + - 0.0 + - -1.4188023517 + - - -1.2287364343 + - 0.0 + - 0.7093486051 + - - 1.2287364343 + - 0.0 + - 0.7093486051 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index f32479e27e..1eaa98a220 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -302,6 +302,55 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -168.51724454394494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0328602712 + - -0.6676624745 + - 0.8389497268 + - - -1.1913e-06 + - 7.947e-06 + - -0.1554959579 + - - -0.6440094243 + - 1.0722529849 + - -0.8210227581 + - - 1.0328671491 + - 0.6675806372 + - 0.839006785 + - - 0.6440031495 + - -1.0721738484 + - -0.8211277273 + - - -1.6883125586 + - -0.0045547844 + - 1.1007544196 + - - 1.6883267954 + - 0.0044492391 + - 1.1007326964 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 45572293ce..f30353f8fa 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -240,6 +240,45 @@ calculated_data: - Cl - Cl - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -81.06486354163664 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.1751498859 + - -1.2447937085 + - - -4.661e-07 + - -0.501977542 + - -2.42e-07 + - - -1.5438186071 + - 0.7892391015 + - 4.123e-07 + - - 1.5438205329 + - 0.7892368423 + - 1.6114e-06 + - - -3.1601e-06 + - -1.1751564106 + - 1.244789892 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index 2c23d3067c..cdf7ab492f 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -240,6 +240,45 @@ calculated_data: - Cl - Cl - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.354434637259725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.17032e-05 + - 0.0004870382 + - 0.0002031494 + - - 0.5723232365 + - -1.2178749202 + - 1.1432428885 + - - -1.3518153473 + - 0.8864035998 + - 0.7111312907 + - - 1.3120068634 + - 1.1231668862 + - -0.3689217799 + - - -0.5325000337 + - -0.7918674616 + - -1.4855240991 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index f2ff9382c0..9320e67f57 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -271,6 +271,50 @@ calculated_data: - F - F - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -165.35149632187427 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6583756151 + - 0.0 + - -0.0 + - - -0.6583756151 + - -0.0 + - 0.0 + - - -1.3833919474 + - 1.0990435496 + - 0.0 + - - -1.3833919474 + - -1.0990435496 + - 0.0 + - - 1.3833919474 + - 1.0990435496 + - -0.0 + - - 1.3833919474 + - -1.0990435496 + - -0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index ef8b5a4210..b550996a6f 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -240,6 +240,45 @@ calculated_data: - F - F - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -228.35614976557645 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.00088e-05 + - -8.1335e-06 + - 3.58666e-05 + - - -0.1748534458 + - 0.3591494853 + - -1.2602876869 + - - -0.9332614168 + - 0.5594360335 + - 0.7511247594 + - - -0.0845524647 + - -1.315722646 + - 0.0991177527 + - - 1.1926473214 + - 0.3971425495 + - 0.4100212637 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 47d35d7bb8..8c4e8d8df9 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.69943468196259 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2573528809 + - -0.1286616252 + - 0.2175500036 + - - -0.8738232937 + - -0.227045468 + - -0.4011191808 + - - -0.0329430772 + - -1.3774906614 + - 0.1415866872 + - - 1.4189978395 + - -1.0562384434 + - -0.1828780826 + - - 1.6523994077 + - 0.3727962507 + - 0.2978330784 + - - 0.1161838047 + - 1.2828496623 + - -0.0755371289 + - - -2.8323032016 + - -1.0328107701 + - 0.0037216428 + - - -2.1821817932 + - -0.0094148237 + - 1.2994810851 + - - -2.8123719904 + - 0.7219015671 + - -0.1787997405 + - - -0.9673174209 + - -0.3312867493 + - -1.4846520967 + - - -0.1658130804 + - -1.4358710805 + - 1.2267765634 + - - -0.3558559609 + - -2.3294829791 + - -0.285732069 + - - 2.1154085576 + - -1.7512705151 + - 0.2892035265 + - - 1.5738517057 + - -1.1095152441 + - -1.2635120299 + - - 2.4880773182 + - 0.852592323 + - -0.20794368 + - - 1.8358970182 + - 0.3994033593 + - 1.3722158267 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index 7009b98b4d..639e750fd3 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.23806918733842 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1731756865 + - -0.7622246189 + - 0.2024743011 + - - 1.2471805243 + - 0.6950352238 + - -0.2255323094 + - - -0.0033930662 + - 1.4389423321 + - 0.2363433907 + - - -1.2505082953 + - 0.6892159454 + - -0.2255126444 + - - -1.1695285081 + - -0.7676482692 + - 0.2024534958 + - - 0.0033118841 + - -1.392675606 + - -0.2881357239 + - - 2.0147061195 + - -1.33561665 + - -0.1854160715 + - - 1.1917922661 + - -0.8288774031 + - 1.3013848603 + - - 2.1507161995 + - 1.1524632224 + - 0.1846382166 + - - 1.3225881022 + - 0.7371152253 + - -1.3159978949 + - - -0.005764809 + - 2.4649034027 + - -0.1363873935 + - - -0.0035037821 + - 1.4974510994 + - 1.3306807693 + - - -2.1561578201 + - 1.142319472 + - 0.1848064182 + - - -1.3262653482 + - 0.7310617613 + - -1.3159651187 + - - -2.0083567572 + - -1.3450233009 + - -0.1853810766 + - - -1.1878072907 + - -0.8343156606 + - 1.3013656791 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index 21f443697b..8062c10802 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.779725975082508 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7081709387 + - 2.06685e-05 + - -0.1662849173 + - - 0.9789212728 + - 1.2726196335 + - 0.2579394431 + - - -0.4218221216 + - 1.360737296 + - -0.3329882735 + - - -1.4871503541 + - -2.47779e-05 + - 0.2005972196 + - - -0.4217703634 + - -1.3607405532 + - -0.3329925109 + - - 0.9789639177 + - -1.272592021 + - 0.2579437587 + - - 2.7173543162 + - 3.5399e-05 + - 0.2511380428 + - - 1.8219578804 + - 1.96233e-05 + - -1.2567841095 + - - 0.9067879296 + - 1.308993434 + - 1.3486192044 + - - 1.5551157535 + - 2.146847691 + - -0.058337886 + - - -0.3761802523 + - 1.3703747882 + - -1.4257219253 + - - -0.9256905055 + - 2.2745010494 + - -0.0173496121 + - - -0.9256176001 + - -2.2745217274 + - -0.0173833503 + - - -0.3761177033 + - -1.3703472884 + - -1.4257255836 + - - 0.9068324332 + - -1.3089724824 + - 1.3486236001 + - - 1.5551815482 + - -2.1468041827 + - -0.0583388953 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index 693667d662..bb8a95869d 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.47447340214804 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4657561414 + - 0.1936454165 + - 0.0423366051 + - - -1.010075889 + - 0.0052392379 + - -0.3579408119 + - - -0.1231894041 + - 1.1631697333 + - 0.0941489072 + - - 1.5959160771 + - 0.5635943326 + - 0.0241019223 + - - 1.1107296957 + - -1.1923734391 + - -0.1117621675 + - - -0.3703010658 + - -1.2455462983 + - 0.2378050582 + - - -2.5605130274 + - 0.2489361122 + - 1.1296952945 + - - -2.8777618283 + - 1.1126678829 + - -0.3774293271 + - - -3.0802943309 + - -0.6376983296 + - -0.3065149779 + - - -0.9408409282 + - -0.0670766651 + - -1.4492655439 + - - -0.2281300659 + - 2.0367935082 + - -0.5478079311 + - - -0.3708093102 + - 1.4539577433 + - 1.1171533414 + - - 1.2859709559 + - -1.5377440311 + - -1.1308984473 + - - 1.7230565266 + - -1.7865819548 + - 0.5638334178 + - - -0.497518788 + - -1.2259857069 + - 1.3248259699 + - - -0.8362596099 + - -2.1595857823 + - -0.1367480985 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index 318c0df54f..2fb5cbbcd7 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.36807264257314 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0017770649 + - -1.2449257948 + - 0.0040424544 + - - -1.1615988717 + - -0.4230832236 + - 0.1319690932 + - - -0.7247170346 + - 0.9906284667 + - -0.2315522108 + - - 0.7294805866 + - 0.9865579794 + - 0.233891036 + - - 1.1588324232 + - -0.4269771075 + - -0.1370770453 + - - -1.5241643111 + - -0.4687228187 + - 1.1650698362 + - - -1.9414794797 + - -0.814042809 + - -0.5229961723 + - - -1.3344575877 + - 1.7551479793 + - 0.2479381144 + - - -0.7747168481 + - 1.1383907875 + - -1.3124872532 + - - 1.3421983753 + - 1.7509099237 + - -0.2420971707 + - - 0.7807394834 + - 1.1279436683 + - 1.3156311698 + - - 1.9446769276 + - -0.8223794522 + - 0.5078235918 + - - 1.5094373386 + - -0.4705976099 + - -1.1746069906 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index f3b8740d4e..e1d6419f24 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.070690986461865 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2730281542 + - -0.7091516874 + - 0.2793795849 + - - 1.2730653165 + - 0.7091264212 + - -0.2793177521 + - - -0.0552545719 + - 1.3294524846 + - 0.1392905998 + - - -1.299295226 + - -6.423e-07 + - 2.97794e-05 + - - -0.0552566216 + - -1.3294318687 + - -0.1393969457 + - - 1.3340528801 + - -0.6721997058 + - 1.3701432953 + - - 2.1167542238 + - -1.298120114 + - -0.0841252556 + - - 2.1167564505 + - 1.2980890201 + - 0.0842767105 + - - 1.3342231302 + - 0.6721577487 + - -1.3700728225 + - - -0.0152732685 + - 1.6812549925 + - 1.170331722 + - - -0.3480151376 + - 2.1606825473 + - -0.4994598498 + - - -0.3480636472 + - -2.160768666 + - 0.4991939722 + - - -0.0152046777 + - -1.681057644 + - -1.1704971638 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index 3b11f61c30..01c558f9a1 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -705,6 +705,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.795719607473409 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4054917124 + - -0.2242664592 + - 0.3617347075 + - - 1.1506076986 + - 0.4437406893 + - 0.0711723923 + - - 1.3035262756 + - 1.6684198597 + - -0.7029234266 + - - 2.95353e-05 + - -0.2932494569 + - -5.0e-06 + - - -3.56328e-05 + - -1.9583756701 + - 0.0001048924 + - - -1.1505345961 + - 0.443793533 + - -0.0713154648 + - - -2.4053877246 + - -0.2241904235 + - -0.3621020974 + - - -1.3036270578 + - 1.6681906533 + - 0.7032017941 + - - 3.1314545746 + - 0.5335489414 + - 0.6585653584 + - - 2.7850720395 + - -0.768078431 + - -0.5085765471 + - - 2.2712908514 + - -0.9359083584 + - 1.1709744927 + - - 2.0738692344 + - 1.5197502841 + - -1.4647769693 + - - 1.6042485061 + - 2.5078121125 + - -0.0714087645 + - - 0.3747763699 + - 1.91910233 + - -1.2061991657 + - - -2.7851654526 + - -0.7679765688 + - 0.5081398939 + - - -3.1312703322 + - 0.5336556686 + - -0.6590565189 + - - -2.2710573123 + - -0.9358225646 + - -1.1713270946 + - - -0.3748796199 + - 1.9189784314 + - 1.2064285282 + - - -2.0738128018 + - 1.5190934709 + - 1.4651385608 + - - -1.6046640939 + - 2.5076908086 + - 0.0719855893 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index 968b43ef9a..f7bc8f1f8e 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.704610184577788 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.084154219 + - -0.0635097527 + - 0.0 + - - -0.3370372074 + - 0.1274944222 + - -1.1423314707 + - - -1.3277825169 + - -0.1518393197 + - 2.0e-10 + - - -0.3370372074 + - 0.1274944222 + - 1.1423314707 + - - -0.3972082901 + - 1.1447106153 + - -1.5269747865 + - - -0.3455415741 + - -0.5756570245 + - -1.9712268264 + - - -1.6199098535 + - -1.2013359814 + - 0.0 + - - -2.2299157704 + - 0.4604880014 + - 0.0 + - - -0.3972082901 + - 1.1447106153 + - 1.5269747865 + - - -0.3455415741 + - -0.5756570245 + - 1.9712268264 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 53f68339f9..91de228515 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -302,6 +302,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.291015026436042 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7982853674 + - -0.7402507014 + - -4.46303e-05 + - - 0.7984986931 + - 0.7400687526 + - -2.22185e-05 + - - -0.8507315078 + - 0.0001483664 + - 0.000127959 + - - 1.0790356419 + - -1.2482443696 + - 0.9126500031 + - - 1.0788555036 + - -1.2482159769 + - -0.9128106745 + - - 1.0792159139 + - 1.2479806622 + - -0.9127726523 + - - 1.0793959475 + - 1.2479534878 + - 0.912687801 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index 245bff3ef3..c51bbc8b02 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -305,6 +305,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.8445349241647264 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2332194191 + - -1.1005004347 + - 0.0002678524 + - - 0.2741100474 + - 0.0589834418 + - 0.0062839168 + - - -1.3576065122 + - -0.1181601015 + - -0.0001273928 + - - 0.8687038923 + - 1.2633692682 + - -4.21906e-05 + - - 1.9837598871 + - -0.9838291347 + - 0.7852066941 + - - 1.7532737319 + - -1.1375254366 + - -0.9597450665 + - - 0.6961854556 + - -2.0309673651 + - 0.1460729204 + - - 0.294681102 + - 2.088568372 + - -0.0155125774 + - - 1.8688999734 + - 1.359832269 + - 0.0070010322 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index a795c6742a..777a5ead66 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.838955799318555 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1829777521 + - 4.473e-07 + - 0.0 + - - -0.0037348882 + - 1.2293218721 + - 0.0 + - - -1.2620663557 + - 0.7111834895 + - 0.0 + - - -1.2620653455 + - -0.7111843617 + - 0.0 + - - -0.0037330124 + - -1.2293212466 + - 0.0 + - - 0.2867111141 + - 2.2673158956 + - 0.0 + - - -2.1557375398 + - 1.3177483697 + - 0.0 + - - -2.1557331329 + - -1.3177545551 + - 0.0 + - - 0.2867131356 + - -2.2673153867 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 26204f764e..233f85af99 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.470136728977699 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0442661738 + - -1.1418835539 + - 0.0503113027 + - - -0.3110485797 + - 1.2562e-06 + - 1.0181e-06 + - - -1.0442823673 + - 1.1418737796 + - -0.0503061 + - - 1.3460648419 + - 5.2115e-06 + - -4.11e-07 + - - -1.9990265345 + - -1.1421231761 + - -0.2677418975 + - - -0.526394464 + - -1.9971648217 + - -0.0482488471 + - - -1.9990519671 + - 1.1420941571 + - 0.2677196019 + - - -0.5264332393 + - 1.9971713395 + - 0.0482351907 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index b5502b4a87..8b53f9c2c6 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.388455788600137 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8928193076 + - 0.0043657621 + - 0.0001169775 + - - 1.1879844202 + - 1.2010438312 + - 2.62844e-05 + - - -0.1972822638 + - 1.1927071734 + - -0.0001221074 + - - -0.9066263848 + - -0.0064986524 + - -0.0001515358 + - - -0.189788557 + - -1.1972683541 + - -0.0001210801 + - - 1.1989087156 + - -1.1949763209 + - 2.73905e-05 + - - -2.4117096736 + - -0.0024507059 + - 0.0001283529 + - - 2.9752720715 + - 0.0090166815 + - 0.000193637 + - - 1.7209842644 + - 2.1434989444 + - 2.1098e-05 + - - -0.7409966142 + - 2.13091976 + - -0.0002518881 + - - -0.7256247832 + - -2.1394637267 + - -0.0002538349 + - - 1.7381550601 + - -2.1338437437 + - 2.30079e-05 + - - -2.8026968297 + - 0.5167165884 + - -0.8765722377 + - - -2.8086253176 + - -1.0169044801 + - -0.0044270716 + - - -2.802301236 + - 0.5085235758 + - 0.881841598 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index c33264f42a..527af4edaf 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -210,6 +210,40 @@ calculated_data: - Cl - Cl - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.460617776196624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.71828e-05 + - 0.0005902912 + - -0.2457871199 + - - 0.0733657735 + - -1.678515099 + - 0.0288933306 + - - -1.4916359258 + - 0.7756842162 + - 0.0289289086 + - - 1.4182938639 + - 0.9026225447 + - 0.0289261561 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index 6672a69b5d..7fe7aceb32 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -210,6 +210,40 @@ calculated_data: - F - F - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -114.96509527386651 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.16114e-05 + - -2.14207e-05 + - 0.3272718227 + - - 1.103029524 + - -0.5996042036 + - -0.0727336971 + - - -0.0322411006 + - 1.2550487207 + - -0.0727238882 + - - -1.0708161643 + - -0.6554302366 + - -0.0727236298 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index b16ee67ad2..2a2834fa15 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.742728864594736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7442334076 + - 1.1598637459 + - -0.0620509373 + - - -0.0001369811 + - 1.04856e-05 + - 0.3848828254 + - - -1.3768836902 + - 0.064428708 + - -0.0621256363 + - - 0.6326403496 + - -1.2243461382 + - -0.062084718 + - - 0.277464201 + - 2.0694100083 + - 0.3175378234 + - - 1.7646843188 + - 1.1156519408 + - 0.3199126993 + - - 0.7923786649 + - 1.2321428123 + - -1.1630030566 + - - -1.9311705491 + - -0.7939857489 + - 0.3190433471 + - - -1.463677386 + - 0.0682101642 + - -1.1630328537 + - - -1.8483652424 + - 0.9710717587 + - 0.3185444145 + - - 0.6722295526 + - -1.301307865 + - -1.1630467932 + - - 0.0841139694 + - -2.0864733617 + - 0.3190688094 + - - 1.6533609368 + - -1.2744710025 + - 0.3183635816 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index fef55b4f61..98ea1b22ea 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.991426337051263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9487476954 + - -0.8152058517 + - -0.3795311359 + - - -0.73111927 + - 0.0198813176 + - -0.6747089922 + - - 0.586063461 + - -0.2111705818 + - -0.0332922857 + - - -0.2510734018 + - 1.3279215997 + - 0.5006555809 + - - 0.7361951753 + - -1.2971364152 + - 1.0052887955 + - - 1.813596976 + - -0.0122506926 + - -0.8919920893 + - - -2.851647772 + - -0.2814149828 + - -0.6757013979 + - - -2.0315471584 + - -1.0460004741 + - 0.680328897 + - - -1.9116182797 + - -1.7523511972 + - -0.941346943 + - - -0.6685415556 + - 0.35617842 + - -1.7057107854 + - - 1.6159976342 + - -1.1058958306 + - 1.6207622627 + - - 0.8736924141 + - -2.2655737293 + - 0.5152122645 + - - -0.1262437967 + - -1.355651662 + - 1.6640312149 + - - 1.6545456426 + - 0.7816169859 + - -1.6204317637 + - - 2.6744358016 + - 0.2551184537 + - -0.2777679877 + - - 2.0521696171 + - -0.9374782369 + - -1.4244508105 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 89b5df46a2..7ea7dca661 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -240,6 +240,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.87728879743579 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1282670154 + - -0.2386438234 + - 0.1161810031 + - - 1.7038e-06 + - 0.5975344737 + - 4.6483e-06 + - - -1.1282708091 + - -0.2386380042 + - -0.1161844374 + - - 1.2999139819 + - -0.4809932063 + - -0.8067425091 + - - -1.2998972621 + - -0.4810279624 + - 0.8067327979 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index 449225fe12..50d7df8ec4 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -210,6 +210,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.966462840097802 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1394546909 + - -0.1123006834 + - 1.8414e-06 + - - -0.1568992347 + - 0.5410754617 + - -1.601e-06 + - - -1.0897817292 + - -0.2981442025 + - 1.1004e-06 + - - 0.857810184 + - -1.0450446058 + - -1.07262e-05 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index ea5abec014..6c554a446b 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -271,6 +271,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.957567162820588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1774083921 + - -0.1688814889 + - 0.0 + - - -0.0980788242 + - 0.3497062601 + - 0.0 + - - -1.2188863627 + - -0.2271787743 + - 0.0 + - - 2.0329937239 + - 0.4979705871 + - 0.0 + - - 1.3473372454 + - -1.2420115488 + - 0.0 + - - -0.1052174751 + - 1.4765225287 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index fa02f7d72c..466b2979bd 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -272,6 +272,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.42886553140603 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1643238724 + - -0.170745243 + - 0.0 + - - -0.1352916327 + - 0.4070946558 + - 0.0 + - - -1.1612164532 + - -0.2658614025 + - 0.0 + - - 2.050523737 + - 0.4477790389 + - 0.0 + - - 1.2594581327 + - -1.2476318377 + - 0.0 + - - -0.1944436819 + - 1.5086475417 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index d907597b23..23093d78ee 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -240,6 +240,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.457668574908084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.573434508 + - -0.0252026337 + - 0.0 + - - -0.7592501513 + - 0.1941000005 + - 0.0 + - - 1.2935804127 + - 0.8059589976 + - 0.0 + - - 1.078037277 + - -1.009974695 + - 0.0 + - - -1.25672383 + - -0.8093685033 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index 46504e17a8..e2457f1206 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.82967165138445 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0929477473 + - -0.3126345822 + - 0.0 + - - 1.076247212 + - 0.5249024037 + - 0.0 + - - -0.7214587796 + - -0.0446673299 + - 0.0 + - - 1.9546120266 + - -1.3847161708 + - 0.0 + - - 3.1036774215 + - 0.0743772315 + - 0.0 + - - 1.1775980815 + - 1.6000885576 + - 0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index 4add8ff75a..f6886e4d0c 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -271,6 +271,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.372442813872899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6441438184 + - -0.2749002232 + - 0.0001074128 + - - 0.5803576307 + - 0.5028644772 + - 8.1091e-05 + - - -1.0382553548 + - -0.1128953316 + - -0.0002354703 + - - 1.56204655 + - -1.3527057868 + - -7.52098e-05 + - - 2.6300785249 + - 0.1691459058 + - 0.0003179957 + - - 0.6216656374 + - 1.582667004 + - 0.0002582024 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index 38edb8e036..1a51ef21a0 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -426,6 +426,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.2799873774888588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1312167996 + - 0.2246439422 + - 0.2100169741 + - - -0.9237560061 + - 0.203581832 + - -0.3221993681 + - - -0.0396105789 + - -0.8080565099 + - -0.052101769 + - - 1.2841177295 + - -0.4861530842 + - 0.003587892 + - - 1.8025434687 + - 0.7242497932 + - 0.1489651928 + - - -2.832309203 + - 0.9911776951 + - -0.0830720583 + - - -2.4397377213 + - -0.5240150312 + - 0.9261313757 + - - -0.5649183495 + - 0.9358341112 + - -1.0380482704 + - - 1.8896378143 + - -1.3792035167 + - -0.0718420025 + - - 2.8764104127 + - 0.8314288038 + - 0.1723882022 + - - 1.1976713228 + - 1.6112951175 + - 0.2690327605 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index c960b4cd72..2826d96525 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -271,6 +271,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.389342841557905 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1738878798 + - -0.1993499695 + - 0.0 + - - 0.0215253433 + - 0.4337557181 + - 0.0 + - - -1.151803558 + - -0.2228307693 + - 0.0 + - - 1.2207109595 + - -1.2790994505 + - 0.0 + - - 2.0899463623 + - 0.3711738549 + - 0.0 + - - -0.1169046387 + - 1.5069680277 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index 487302fc7d..0ab55b9c76 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -241,6 +241,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 73.8275522475994 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.585205117 + - -0.0295593147 + - 2.1e-09 + - - -0.7031964115 + - 0.1425010225 + - 0.0 + - - 1.2796139588 + - 0.8051259729 + - 0.0 + - - 1.0280375151 + - -1.0264428654 + - 0.0 + - - -1.5997037067 + - -0.4563333543 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 5e1601dd28..686fa86e88 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -210,6 +210,40 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 99.32724332011516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8140806625 + - -1.8775e-06 + - -0.0 + - - -0.4747161156 + - -4.007e-07 + - 0.0 + - - -1.0180819776 + - 0.9408338407 + - -0.0 + - - -1.0181053036 + - -0.9408201714 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index b84f0d2042..8118acfeab 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -178,6 +178,35 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.74472507356402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1169630038 + - - -0.7626818835 + - -0.0 + - -0.4678520154 + - - 0.7626818835 + - 0.0 + - -0.4678520154 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index a6aceca0e3..d5d3bf7a19 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -271,6 +271,50 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.2040253361779194 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6605415095 + - 0.0 + - 0.962789983 + - - -1.6333465075 + - 0.0 + - -0.4510445782 + - - 0.6605415095 + - -3.21e-08 + - 0.962789983 + - - 1.6333465075 + - 6.0e-09 + - -0.4510445782 + - - -1.2116577001 + - 0.0 + - 1.8910166032 + - - 1.2116577001 + - 1.92e-08 + - 1.8910166032 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 51608a83fb..746e8a93f2 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.083591766952272 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6609110834 + - -1.2969977331 + - -0.0603533773 + - - -0.6609963419 + - -1.2969642361 + - 0.0603911672 + - - -1.4888609882 + - -0.0424237514 + - 0.1118066902 + - - -0.6888340205 + - 1.1811769335 + - -0.3271796422 + - - 0.6889326498 + - 1.181083456 + - 0.3272671403 + - - 1.4888475584 + - -0.0425033872 + - -0.1119358742 + - - 1.1887514415 + - -2.2432738132 + - -0.119162812 + - - -1.1889191552 + - -2.2431874893 + - 0.1193729339 + - - -2.373105343 + - -0.1640712671 + - -0.5192899704 + - - -1.8675680014 + - 0.1016646207 + - 1.1304357561 + - - -1.233956618 + - 2.0956902387 + - -0.0857706069 + - - -0.56620902 + - 1.1601922764 + - -1.4150477227 + - - 0.5663034027 + - 1.1598266032 + - 1.4151288398 + - - 1.2341521342 + - 2.0955934844 + - 0.0860519335 + - - 1.8673253602 + - 0.101566343 + - -1.13065151 + - - 2.3732261521 + - -0.1642286869 + - 0.5189565346 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index 5461ed8279..71091bd143 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -383,6 +383,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.44897360014856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0732346366 + - -0.0279394691 + - 0.0705839211 + - - -0.8828098885 + - -0.002355437 + - -0.0035059936 + - - -0.1273873009 + - -1.1287551896 + - 0.0488089163 + - - 1.2618616468 + - -0.8146626681 + - -0.1324480057 + - - 1.3967938553 + - 0.6644982109 + - 0.2228419456 + - - 0.0264063746 + - 1.2009241511 + - -0.169609607 + - - 1.8372378752 + - -1.4771067368 + - 0.5094512858 + - - 1.5270720551 + - -1.0097181718 + - -1.1742613137 + - - 2.2242224312 + - 1.1401377636 + - -0.2993924693 + - - 1.556435339 + - 0.7791504151 + - 1.2955846904 + - - -0.0135687713 + - 1.5006930256 + - -1.2196563944 + - - -0.3399353582 + - 2.0299754321 + - 0.4294614661 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 6b8bd78342..53de52b776 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.523276760636115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9079504964 + - 1.1300856876 + - -0.0960634453 + - - 0.0001097363 + - 0.0002336248 + - 0.378195504 + - - 1.4328296223 + - 0.2210895878 + - -0.0960740355 + - - -0.5248555904 + - -1.3511950118 + - -0.0959139278 + - - -1.9311384605 + - 0.9930226065 + - 0.2583217231 + - - -0.5545707106 + - 2.0999290099 + - 0.2590228989 + - - -0.9349825655 + - 1.1642329517 + - -1.1888966579 + - - 0.0001092668 + - 0.0002412078 + - 1.4738353118 + - - 2.095453226 + - -0.5704113001 + - 0.2588744121 + - - 1.8264052762 + - 1.1755672697 + - 0.2584649831 + - - 1.475783947 + - 0.2273318307 + - -1.1889284217 + - - -1.5415943806 + - -1.5296726646 + - 0.2587344665 + - - 0.1046039098 + - -2.1695748517 + - 0.2584870214 + - - -0.5408691389 + - -1.3919493904 + - -1.1887803098 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index f1d93f3d85..e6ac489f02 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -489,6 +489,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.821919372040828 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2617936074 + - 0.6765365172 + - 0.1023303809 + - - -1.05396e-05 + - -0.058414996 + - -0.3512080966 + - - 1.2618514837 + - 0.6764253736 + - 0.1022442996 + - - -6.22087e-05 + - -1.4750355973 + - 0.0997359372 + - - -1.2835537521 + - 1.6941300059 + - -0.2912817199 + - - -2.1614531535 + - 0.16200417 + - -0.2388979885 + - - -1.2989445382 + - 0.7333922766 + - 1.1924665435 + - - -6.6007e-05 + - -0.0526900747 + - -1.4543685646 + - - 1.283747062 + - 1.6939796534 + - -0.2914565244 + - - 1.2990277937 + - 0.7333759183 + - 1.1923754671 + - - 2.1614385762 + - 0.1617456825 + - -0.2389528395 + - - -0.9271602481 + - -2.0216212496 + - 0.2052260402 + - - 0.9270534989 + - -2.0213841671 + - 0.2062744591 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index 8eea47b844..b387dd0e80 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -612,6 +612,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.426427560382955 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0764054784 + - 0.0385599064 + - 0.1024659425 + - - 0.7470675549 + - 0.6832430306 + - -0.2719106239 + - - -0.480130514 + - 0.0031788724 + - 0.3374731801 + - - -1.7428518784 + - 0.7907406542 + - 0.0023008208 + - - -0.6198937531 + - -1.4453539648 + - -0.1217698012 + - - 2.1832939577 + - -0.0325759544 + - 1.1876890802 + - - 2.9158341635 + - 0.6231304058 + - -0.2756841132 + - - 2.1691975502 + - -0.9679630916 + - -0.306952716 + - - 0.7544756536 + - 1.7310233539 + - 0.0435919214 + - - 0.6352301429 + - 0.6936688742 + - -1.3623764189 + - - -0.3543637746 + - 0.0052528151 + - 1.4273876934 + - - -1.6697963335 + - 1.8242965345 + - 0.3461985985 + - - -2.6247693383 + - 0.3426469633 + - 0.4633786989 + - - -1.9060498921 + - 0.809422634 + - -1.0789925425 + - - -0.6948001919 + - -1.493638637 + - -1.2123019227 + - - -1.5210347046 + - -1.9003130701 + - 0.2932666583 + - - 0.2292014401 + - -2.0571618198 + - 0.1834379523 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index 29bb9d89c3..a675a757c7 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -396,6 +396,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.9713412941165 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.001810214 + - -0.1986803524 + - 1.2866660155 + - - 0.0322935527 + - 0.5400522278 + - 0.0 + - - -0.001810214 + - -0.1986803524 + - -1.2866660155 + - - 0.7555568632 + - -0.9899894762 + - 1.3117986776 + - - 0.1630556183 + - 0.4558806759 + - 2.1417420536 + - - -0.9675346883 + - -0.7019139767 + - 1.4405558674 + - - -0.0741942589 + - 1.6158960879 + - 0.0 + - - -0.9675346883 + - -0.7019139767 + - -1.4405558674 + - - 0.1630556183 + - 0.4558806759 + - -2.1417420536 + - - 0.7555568632 + - -0.9899894762 + - -1.3117986776 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index b7245c6a15..7132401062 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -539,6 +539,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.332121380825361 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5164561919 + - -1.0254165858 + - 0.0042855551 + - - 1.2190749199 + - -0.2624717501 + - -0.00671226 + - - 0.0029702767 + - -0.9431338059 + - 0.0010596256 + - - -1.2127313071 + - -0.2734288004 + - 0.0077776874 + - - -2.5143372715 + - -1.02898829 + - -0.005478726 + - - -1.2039538812 + - 1.1201363812 + - 0.0094328221 + - - -0.0060124368 + - 1.8125974138 + - -0.0001472943 + - - 1.2012307825 + - 1.1254205456 + - -0.0093068173 + - - 2.5154613061 + - -1.8147494977 + - -0.7485495104 + - - 2.6819898975 + - -1.4994193172 + - 0.9740175699 + - - 3.361776356 + - -0.3675862921 + - 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calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.86856310045941 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9461800868 + - -0.1194699223 + - -1.0092e-06 + - - 0.5615192246 + - 0.5149957575 + - 3.3584e-06 + - - -0.5615159976 + - -0.5149871765 + - 3.2866e-06 + - - -1.9461827482 + - 0.1194646194 + - -6.202e-07 + - - 2.0871328437 + - -0.7495902732 + - -0.8807340878 + - - 2.7342917386 + - 0.6343459404 + - -0.0002212452 + - - 2.0873052055 + - -0.7492589738 + - 0.8809410194 + - - 0.452756186 + - 1.1638777072 + - 0.8748361272 + - - 0.4527457932 + - 1.1638708777 + - -0.8748329424 + - - -0.4527410216 + - -1.1638559006 + - -0.8748378004 + - - -0.4527468364 + - -1.1638756777 + - 0.8748303354 + - - -2.087252851 + - 0.749388806 + - 0.8808534608 + - - -2.7342810186 + - -0.6343654316 + - -4.23592e-05 + - - -2.0872134326 + - 0.7494432563 + - -0.8808226011 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index c9ba6d29c5..3b7b1bc8ff 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -489,6 +489,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.887449610516384 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.875689532 + - -0.1336968887 + - 0.0112453489 + - - 0.5035810426 + - 0.5243955181 + - -0.0382300279 + - - -0.6362281441 + - -0.4883685719 + - 0.017585719 + - - -1.9852816871 + - 0.1276489808 + - -0.0049430581 + - - 2.0001513601 + - -0.7111297289 + - 0.9298039213 + - - 2.0119433776 + - -0.8178191567 + - -0.8289572394 + - - 2.6762078819 + - 0.6055467162 + - -0.0286040435 + - - 0.3974173946 + - 1.2238922751 + - 0.796152345 + - - 0.4083433679 + - 1.1182921187 + - -0.9512914018 + - - -0.5355306118 + - -1.2008698879 + - -0.8111786518 + - - -0.518720675 + - -1.1023585584 + - 0.9249615941 + - - -2.8694042931 + - -0.4747575527 + - -0.1542213465 + - - -2.1169722626 + - 1.1793295442 + - 0.2093869315 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index b454b1be03..37a8c0580b 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -798,6 +798,135 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.72050620803951 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.8096189371 + - -0.3541499847 + - -1.11291e-05 + - - 2.5450384824 + - 0.4950470125 + - -0.0004706898 + - - 1.2721782941 + - -0.3421720097 + - 0.0003177923 + - - -8.61e-08 + - 0.4950863105 + - 0.0002597869 + - - -1.2721797095 + - -0.3421698141 + - 8.85194e-05 + - - -2.5450401586 + - 0.4950493398 + - 0.0002467252 + - - -3.8096181139 + - -0.3541513692 + - -0.0003599336 + - - 3.8473192431 + - -0.9976090082 + - 0.8815475798 + - - 3.8465613112 + - -0.9996580535 + - -0.8801036201 + - - 4.708819166 + - 0.2629938978 + - -0.0011169097 + - - 2.5424204804 + - 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LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index ee3fef211c..cce09eb2d2 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -705,6 +705,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.81324643792904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.1959737818 + - -0.2082745141 + - -0.0001189081 + - - 1.8752110944 + - 0.5506733313 + - -5.62447e-05 + - - 0.6637513833 + - -0.3730711627 + - 0.0001793481 + - - -0.6637569614 + - 0.3731407787 + - 0.0002251213 + - - -1.8751812913 + - -0.5506514975 + - -3.11766e-05 + - - -3.1959952205 + - 0.208204234 + - -0.0001394591 + - - 4.0499264542 + - 0.4700659664 + - -0.0007072305 + - - 3.278081282 + - -0.8489738036 + - -0.8806905718 + - - 3.2786588703 + - -0.8481764134 + - 0.8809770485 + - - 1.8267159445 + - 1.2063747636 + - -0.8750207343 + - - 1.8269289627 + - 1.2066144847 + - 0.8747402828 + - - 0.710580592 + - -1.0306106034 + - -0.875338942 + - - 0.7107590806 + - -1.0304773605 + - 0.8757871512 + - - -0.7106278813 + - 1.0307386348 + - -0.8752468597 + - - -0.7107502143 + - 1.0304813469 + - 0.8758825584 + - - -1.8268795806 + - -1.2065802913 + - 0.8747736654 + - - -1.8266240045 + - -1.2063632489 + - -0.8749848854 + - - -3.2781722272 + - 0.8488149143 + - -0.8807688438 + - - -3.2787260367 + - 0.8481768206 + - 0.8809007776 + - - -4.0498879592 + - -0.4702122283 + - -0.0006555023 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index e945ab83c6..969b0bf05c 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -891,6 +891,150 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.78577301619619 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.4590837639 + - -0.2567607936 + - -0.0002854412 + - - 3.1623357596 + - 0.5424983358 + - -0.0002194807 + - - 1.9230847657 + - -0.3436221958 + - 0.0002169642 + - - 0.6192142189 + - 0.4433764955 + - 0.0003363884 + - - -0.6192040013 + - -0.4432600413 + - 0.0002877306 + - - -1.9231032443 + - 0.343690015 + - 0.0002693234 + - - -3.1622942207 + - -0.5425160401 + - -0.0001648711 + - - -4.4591135203 + - 0.2566253714 + - -0.0003319142 + - - 5.3335601679 + - 0.3949164877 + - -0.0008818615 + - - 4.5212655834 + - -0.8997072213 + - -0.8808453286 + - - 4.5218704849 + - -0.898908942 + - 0.8808129164 + - - 3.133855583 + - 1.1992504921 + - -0.8752788288 + - - 3.1342061449 + - 1.1996869667 + - 0.8745233293 + - - 1.9498287957 + - -1.0020663054 + - 0.8758868927 + - - 1.9494615513 + - -1.0023562175 + - -0.8752467641 + - - 0.5933479727 + - 1.1018134132 + - -0.8752166059 + - - 0.5934109609 + - 1.1016946182 + - 0.8759793447 + - - -0.5933313656 + - -1.1015896657 + - -0.875346093 + - - -0.5933787608 + - -1.1016893198 + - 0.8758468289 + - - -1.9495518853 + - 1.0024697943 + - -0.8751575175 + - - -1.9498493573 + - 1.0020811434 + - 0.8759786879 + - - -3.1341410883 + - -1.1996514627 + - 0.8746170969 + - - -3.1337235 + - -1.1993192925 + - -0.8751833999 + - - -4.5213543856 + - 0.8994562305 + - -0.8809717738 + - - -4.5219748431 + - 0.8988743145 + - 0.8806876507 + - - -5.3335231879 + - -0.3951419156 + - -0.000856771 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index e9b8c9e1c7..1b3196fc22 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -612,6 +612,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.2956763523939 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.53747575 + - -0.3252049423 + - -5.73259e-05 + - - 1.2729799439 + - 0.5241687655 + - 7.39594e-05 + - - -2.359e-07 + - -0.3126025787 + - 6.1997e-05 + - - -1.2729801639 + - 0.5241692056 + - -6.60657e-05 + - - -2.5374757204 + - -0.325204938 + - 2.437e-06 + - - 3.4367140358 + - 0.2918649262 + - -9.04431e-05 + - - 2.574682951 + - -0.9696346687 + - -0.8809052336 + - - 2.5748165482 + - -0.9697385523 + - 0.8807089145 + - - 1.2703925078 + - 1.181809358 + - -0.8747765877 + - - 1.2704756473 + - 1.181670793 + - 0.875028065 + - - -4.47501e-05 + - -0.9719041605 + - 0.8756117796 + - - 4.45888e-05 + - -0.9719914535 + - -0.875422115 + - - -1.2704618344 + - 1.181852634 + - 0.8747519006 + - - -1.2704053223 + - 1.1816282675 + - -0.875052796 + - - -2.5746159179 + - -0.969944946 + - -0.8806214212 + - - -2.5748809585 + - -0.9694286872 + - 0.8809924569 + - - -3.4367149385 + - 0.291863417 + - -0.0003145313 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index e1bb39e429..b3592b7763 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -736,6 +736,125 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.32290410828064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.7096636631 + - 0.0009573265 + - -0.2392510973 + - - -2.2218867194 + - -0.001853522 + - -0.5631548078 + - - -1.3519773213 + - 7.0971e-05 + - 0.6957013062 + - - 0.1193001517 + - -4.56458e-05 + - 0.3764100446 + - - 0.8101919634 + - -1.1954368444 + - 0.2024126699 + - - 2.1559346412 + - -1.198505699 + - -0.1343660642 + - - 2.8331924217 + - 0.0002622822 + - -0.3048117278 + - - 2.1555077662 + - 1.1988753137 + - -0.1348102225 + - - 0.8098430866 + - 1.1954680953 + - 0.2021943521 + - - -4.3165164554 + - 0.0021877535 + - -1.1451796541 + - - -3.9846162489 + - -0.8793738531 + - 0.3456295431 + - - -3.98093813 + - 0.8825248258 + - 0.3454557354 + - - -1.9674672866 + - 0.8708807019 + - -1.171119781 + - - -1.9696497123 + - -0.8779434421 + - -1.1670176068 + - - -1.597521472 + - 0.8786156005 + - 1.2990538486 + - - -1.5972003208 + - -0.876424737 + - 1.3022939183 + - - 0.2864092691 + - -2.1353561427 + - 0.3384323973 + - - 2.67787637 + - -2.1386702552 + - -0.2609239759 + - - 3.8839487188 + - 0.0003946879 + - -0.565003093 + - - 2.6771725278 + - 2.1391594056 + - -0.2617577613 + - - 0.285848778 + - 2.1352517893 + - 0.3381897103 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 2be31ace0a..bfbeedd4c9 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -513,6 +513,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.79715781190501 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2426522579 + - 1.3788205078 + - -0.614398731 + - - 2.84313e-05 + - -7.70583e-05 + - 8.69047e-05 + - - -0.7375375689 + - -0.8837891912 + - -1.0063193261 + - - 1.3411339916 + - -0.6424897761 + - 0.3559224091 + - - -0.8462718338 + - 0.1474622395 + - 1.2648398584 + - - -0.7016060471 + - 1.8612330818 + - -0.876725967 + - - 0.7712370481 + - 2.0305903369 + - 0.0849833466 + - - 0.8447981444 + - 1.3011831736 + - -1.5225103662 + - - -0.9248720522 + - -1.8766408941 + - -0.5910563778 + - - -1.7004054274 + - -0.4454277523 + - -1.2783557283 + - - -0.1526411544 + - -1.0060718217 + - -1.9207103403 + - - 1.195794527 + - -1.6317915051 + - 0.7959044761 + - - 1.9669029825 + - -0.7578034821 + - -0.5320001856 + - - 1.8885267101 + - -0.030401697 + - 1.0763351425 + - - -1.8107219262 + - 0.6071618595 + - 1.0373092028 + - - -1.0369726462 + - -0.8255733061 + - 1.7232841691 + - - -0.3400718272 + - 0.7739816766 + - 2.0027559378 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index ef576dd01d..493db51d84 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 123.63766044976111 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7011397052 + - -1.0487720339 + - 0.0 + - - -1.4553012123 + - 0.1311583464 + - 0.0 + - - -0.6180258065 + - 1.2284138348 + - 0.0 + - - 0.6180228229 + - 1.2284042902 + - 0.0 + - - 1.4553049395 + - 0.1311540603 + - 0.0 + - - 0.7011394942 + - -1.0487693476 + - 0.0 + - - -1.2219254662 + - -1.9987618405 + - 0.0 + - - -2.5353986997 + - 0.1339798801 + - 0.0 + - - 2.5354007119 + - 0.1340050869 + - 0.0 + - - 1.2219202587 + - -1.9987580275 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index 61619c06f7..a2281f4ee5 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -489,6 +489,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.71654487421329 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9281527661 + - -0.164856685 + - -0.0336889916 + - - 0.5619267194 + - 0.5069877486 + - 0.0386698087 + - - -0.5747907914 + - -0.4487095424 + - 0.0122460089 + - - -1.9746447973 + - 0.0419963858 + - -0.0274379437 + - - 2.028548883 + - -0.7417926468 + - -0.9543525164 + - - 2.0676098514 + - -0.8498069627 + - 0.8045622447 + - - 2.735101917 + - 0.5676017696 + - -0.0050979795 + - - 0.4549180089 + - 1.2251034813 + - -0.7858086159 + - - 0.5062111833 + - 1.1237865199 + - 0.9497034531 + - - -0.3771180392 + - -1.5036901856 + - 0.154653443 + - - -2.6905247872 + - -0.7673556837 + - -0.1652865283 + - - -2.2473301077 + - 0.5670450264 + - 0.8992448823 + - - -2.1212802905 + - 0.7666012403 + - -0.8363516766 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index 640ede3739..38dee7a645 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -410,6 +410,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.90918366997291 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7027149429 + - 1.3002237045 + - -0.0153009675 + - - 0.0003330872 + - 1.7784e-05 + - 0.1563569875 + - - 1.477883796 + - -0.0418501868 + - -0.0153392924 + - - -0.7751950856 + - -1.2583641796 + - -0.0152933864 + - - -1.6980132021 + - 1.2834286767 + - 0.4339723827 + - - -0.1392221323 + - 2.1254062884 + - 0.4251890059 + - - -0.8425471177 + - 1.5475682384 + - -1.080208758 + - - 1.7625663112 + - -0.0487920738 + - -1.0801145552 + - - 1.9614304277 + - 0.8297473651 + - 0.4309383203 + - - 1.9104983829 + - -0.9408451748 + - 0.428661718 + - - -1.7647239147 + - -1.1885415367 + - 0.4416635742 + - - -0.9365315118 + - -1.4926246896 + - -1.0801344423 + - - -0.2552983719 + - -2.1155098267 + - 0.417492707 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index 86116e40b1..c0e7a61d34 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.4170847304861928 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9517928259 + - -0.078268634 + - 2.96232e-05 + - - 0.5316605348 + - 0.3955440696 + - -6.56014e-05 + - - -0.5316559832 + - -0.3955256616 + - -5.8615e-05 + - - -1.9517961969 + - 0.078259482 + - 3.15704e-05 + - - 2.0030179054 + - -1.1675032962 + - -0.0011634338 + - - 2.4892774194 + - 0.2874796266 + - 0.8778388572 + - - 2.4901001897 + - 0.289466091 + - -0.8764330211 + - - 0.3780826616 + - 1.4728555023 + - -3.90861e-05 + - - -0.3780679366 + - -1.4728358388 + - -4.19736e-05 + - - -2.4899668306 + - -0.2891658159 + - -0.8766468159 + - - -2.4893904309 + - -0.2878442655 + - 0.877623686 + - - -2.0030600609 + - 1.1674924606 + - -0.0007600763 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: From fd4582a2224ad9ceeedcb7c74697153340dbad11 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Mon, 25 May 2020 12:39:05 -0400 Subject: [PATCH 12/75] Add wB97M-V/def2-TZVPD BACs --- input/quantum_corrections/data.py | 86 ++++++++++++++++++++++++++++++- 1 file changed, 85 insertions(+), 1 deletion(-) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 06a0cb1adb..da920c7a8c 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -339,6 +339,54 @@ # Petersson-type bond additivity correction parameters pbac = { + "LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem')": { + 'Br-Br': 0.1958610046250353, + 'Br-C': 0.08342615830647254, + 'Br-Cl': 0.15262164580006665, + 'Br-F': 1.554766957397149, + 'Br-H': 0.5081557501289318, + 'Br-O': -1.2236043316175111, + 'C#C': -2.6349164523184414, + 'C#N': -1.1906643794269727, + 'C#O': -1.2169066048908732, + 'C-C': -0.05280224931801543, + 'C-Cl': 0.09412550983382971, + 'C-F': 1.657136384442864, + 'C-H': -0.01586761480957165, + 'C-N': 0.8464785445254364, + 'C-O': -0.022295634798634844, + 'C-S': -0.1201537369814494, + 'C=C': -0.8020718163585956, + 'C=N': -0.23249839836435446, + 'C=O': -0.6923581569910078, + 'C=S': -1.4039224541066722, + 'Cl-Cl': 0.24706245542077263, + 'Cl-F': 1.5870013888348105, + 'Cl-H': -0.061538610443722774, + 'Cl-N': 0.9215949633998766, + 'Cl-O': -0.10690598725501184, + 'Cl-S': -0.26928317951073, + 'F-F': 0.7076947926501269, + 'F-H': -0.7608076549745562, + 'F-O': 0.6414896651183406, + 'F-S': 1.0255233686038518, + 'H-H': -0.4548842455328711, + 'H-N': 0.32770189779757325, + 'H-O': -0.3482010477866195, + 'H-S': 1.0420963399199659, + 'N#N': 0.446870060585342, + 'N-N': 2.4305267415020237, + 'N-O': 1.0847843547592344, + 'N=N': 1.2304781903332842, + 'N=O': -2.379892376833476, + 'O-O': -0.8522025877305646, + 'O-S': -1.3007885702567272, + 'O=O': -9.628885866255034, + 'O=S': -2.1776302846961637, + 'S-S': 0.14292519243155768, + 'S=S': -3.3100912737119246 + }, + # 'S-H', 'C-S', 'C=S', 'S-S', 'O-S', 'O=S', 'O=S=O' taken from http://hdl.handle.net/1721.1/98155 (both for # 'CCSD(T)-F12/cc-pVDZ-F12' and 'CCSD(T)-F12/cc-pVTZ-F12') "LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')": { @@ -413,7 +461,43 @@ } # Melius-type bond additivity correction parameters -mbac = {} +mbac = { + + "LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem')": { + 'atom_corr': { + 'Br': -1.2684797610740068, + 'C': -0.4174257352393245, + 'Cl': -0.9661365064678925, + 'F': -2.7269618018691286, + 'H': -0.8200512641588867, + 'N': -1.9268795831605057, + 'O': -1.2065799989531332, + 'S': -1.4981603387204314 + }, + 'bond_corr_length': { + 'Br': 1080.374675861722, + 'C': 0.9866591151048302, + 'Cl': 14.168290439224558, + 'F': 53.677336144261815, + 'H': 0.10560986920930937, + 'N': 7.102031391504367, + 'O': 116.712690311844, + 'S': 282.9043317540571 + }, + 'bond_corr_neighbor': { + 'Br': 0.0646368151807638, + 'C': -0.04831303352995286, + 'Cl': 0.014147411281693778, + 'F': 0.05343762573411219, + 'H': 0.011152914014086364, + 'N': -0.23350242741116362, + 'O': -0.10294376619330678, + 'S': -0.07865422498372374 + }, + 'mol_corr': -1.4470179217148968 + }, + +} # Frequency scale factors From ca7a7467729e44f9c5f26cd65303e159d561243a Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Mon, 25 May 2020 14:22:00 -0400 Subject: [PATCH 13/75] Add wB97X-D/def2-TZVP BACs Fitted on reference data without fluorine-containing molecules and without anions. --- input/quantum_corrections/data.py | 72 +++++++++++++++++++++++++++++++ 1 file changed, 72 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index da920c7a8c..58fae13409 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -339,6 +339,47 @@ # Petersson-type bond additivity correction parameters pbac = { + "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": { + 'Br-Br': 0.016045619067636352, + 'Br-C': -1.0401173711203133, + 'Br-Cl': 0.2983927031966531, + 'Br-H': 0.9415811759953474, + 'Br-O': -1.5611232414179237, + 'C#C': -7.22638483094488, + 'C#N': -3.025697788832491, + 'C#O': -7.031708654318713, + 'C-C': -1.2939356753685136, + 'C-Cl': -0.9496033384719503, + 'C-H': 0.18748207622260252, + 'C-N': 0.33806423908535604, + 'C-O': -1.4847965500532676, + 'C-S': -1.680227500725586, + 'C=C': -3.2447299874715707, + 'C=N': -0.935406901068859, + 'C=O': -2.3043966309101966, + 'C=S': -3.4749183307650258, + 'Cl-Cl': 0.39648213676177524, + 'Cl-H': 0.10677101518796661, + 'Cl-N': 0.953874070689174, + 'Cl-O': -1.3793439739818782, + 'Cl-S': -0.5348211607370006, + 'H-H': 0.22480639824807758, + 'H-N': 1.038629931847478, + 'H-O': -1.0042110205565615, + 'H-S': 0.9630019170637759, + 'N#N': -0.780153706091782, + 'N-N': 3.62665588475469, + 'N-O': 0.7831718131424773, + 'N=N': 2.6853663579609024, + 'N=O': -0.849094503813265, + 'O-O': -1.5235846478681454, + 'O-S': -3.2453957184035045, + 'O=O': -9.953519761276839, + 'O=S': -3.4945349305218114, + 'S-S': -1.3155402429488239, + 'S=S': -5.848810185696702 + }, + "LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem')": { 'Br-Br': 0.1958610046250353, 'Br-C': 0.08342615830647254, @@ -463,6 +504,37 @@ # Melius-type bond additivity correction parameters mbac = { + "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": { + 'atom_corr': { + 'Br': -3.500404614452807, + 'C': 0.6043384108781988, + 'Cl': -2.2199867323856046, + 'H': -2.697298969939275, + 'N': -4.813583567105453, + 'O': -3.705141560518769, + 'S': -2.0470365288143086 + }, + 'bond_corr_length': { + 'Br': 3855.3219992167105, + 'C': 5.265929765122098, + 'Cl': 395.15445737554194, + 'H': 7.004552459950368, + 'N': 5.842909193095168, + 'O': 193.62341632004774, + 'S': 346.55692844813734 + }, + 'bond_corr_neighbor': { + 'Br': 0.7022794185349223, + 'C': -0.0675116935249027, + 'Cl': 0.2542743481491643, + 'H': 0.049067908864623394, + 'N': -0.24464250898424794, + 'O': 0.15899890845973066, + 'S': -0.02495699084856554 + }, + 'mol_corr': -3.045051588951062 + }, + "LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem')": { 'atom_corr': { 'Br': -1.2684797610740068, From 19a5c01b3ab386586336f030b2edeca416d68a5e Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Mon, 25 May 2020 18:39:53 -0400 Subject: [PATCH 14/75] Add B3LYP-D3BJ/def2-TZVP BACs --- input/quantum_corrections/data.py | 72 +++++++++++++++++++++++++++++++ 1 file changed, 72 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 58fae13409..cea87305dc 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -339,6 +339,47 @@ # Petersson-type bond additivity correction parameters pbac = { + "LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian')": { + 'Br-Br': 0.5185156767091978, + 'Br-C': -0.9577504278588156, + 'Br-Cl': 0.775822683599642, + 'Br-H': 0.4572616416556361, + 'Br-O': 0.2043742691865884, + 'C#C': -5.38720460824316, + 'C#N': -1.4697566930299064, + 'C#O': -8.37401091882317, + 'C-C': -2.7695071290444933, + 'C-Cl': -0.9774345169996838, + 'C-H': 0.05806248235595328, + 'C-N': -0.7840938182617309, + 'C-O': -2.2116962927406383, + 'C-S': -2.4737081990029157, + 'C=C': -2.443173148719635, + 'C=N': -0.8239045314834288, + 'C=O': -2.2192234101953763, + 'C=S': -2.0285045935931953, + 'Cl-Cl': 1.0785419856630345, + 'Cl-H': 0.04915737799971254, + 'Cl-N': 3.7499799567518544, + 'Cl-O': 0.763405809596614, + 'Cl-S': 0.27732415760384654, + 'H-H': 1.909833906261407, + 'H-N': 0.976608941059378, + 'H-O': -1.567801028736581, + 'H-S': 0.5700725801878385, + 'N#N': -1.9800094030561088, + 'N-N': 3.2062861973173673, + 'N-O': 1.3853348209888028, + 'N=N': 3.7974680237792295, + 'N=O': -0.33242521937722463, + 'O-O': 0.3248931710140498, + 'O-S': -3.2896810976569797, + 'O=O': -8.92878449794968, + 'O=S': -4.456237634540539, + 'S-S': -0.5198234606383603, + 'S=S': -3.7746270990364343 + }, + "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": { 'Br-Br': 0.016045619067636352, 'Br-C': -1.0401173711203133, @@ -504,6 +545,37 @@ # Melius-type bond additivity correction parameters mbac = { + "LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian')": { + 'atom_corr': { + 'Br': -2.871729911568782, + 'C': -1.3419167625995925, + 'Cl': -2.9651214556544656, + 'H': -3.114980999128395, + 'N': -4.924326298384489, + 'O': -4.999999999999999, + 'S': -3.3925874022291898 + }, + 'bond_corr_length': { + 'Br': 2631.9637073123527, + 'C': 63.738365607463365, + 'Cl': 581.2291799334001, + 'H': 19.208130319016973, + 'N': 23.89697799951957, + 'O': 260.0614872024786, + 'S': 792.781184185199 + }, + 'bond_corr_neighbor': { + 'Br': 0.22065107274594775, + 'C': 0.09705844364422887, + 'Cl': 0.3473967982906402, + 'H': 0.0061635645102511944, + 'N': -0.10776324055195008, + 'O': 0.1445617604626904, + 'S': 0.11500345710920869 + }, + 'mol_corr': -2.5980867963328214 + }, + "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": { 'atom_corr': { 'Br': -3.500404614452807, From ac8240054953c0f844ce6da1e3de0f2bc266af77 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Mon, 25 May 2020 15:37:57 -0400 Subject: [PATCH 15/75] Add DLPNO-CCSD(T)/def2-TZVP//wB97X-D/def2-TZVP BACs Fitted on reference data without fluorine-containing molecules and without anions. NormalPNO. --- input/quantum_corrections/data.py | 72 +++++++++++++++++++++++++++++++ 1 file changed, 72 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index cea87305dc..8b02cd4f2c 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -380,6 +380,47 @@ 'S=S': -3.7746270990364343 }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',)))": { + 'Br-Br': -0.3547689067627191, + 'Br-C': -0.4543904814746382, + 'Br-Cl': -0.07302627413413987, + 'Br-H': 1.6975460370847149, + 'Br-O': -1.471102822838629, + 'C#C': -5.831729359702083, + 'C#N': -2.51406808426462, + 'C#O': -2.4114089646190457, + 'C-C': -2.0760003450257245, + 'C-Cl': -0.7893313438167636, + 'C-H': 0.053567940484746474, + 'C-N': -1.6157150573369121, + 'C-O': -1.7139336189171057, + 'C-S': -2.059268815084767, + 'C=C': -4.09124969861493, + 'C=N': -2.4906100662038826, + 'C=O': -2.683456260373795, + 'C=S': -3.5199473387282176, + 'Cl-Cl': 0.14513940970876957, + 'Cl-H': 0.9949309780326345, + 'Cl-N': -0.5989447726914174, + 'Cl-O': -0.5728849630186141, + 'Cl-S': -1.7110599110994906, + 'H-H': 2.2420633723751804, + 'H-N': -0.12763553876237166, + 'H-O': -0.46993285948595703, + 'H-S': 0.9155385392761627, + 'N#N': 1.472143327988522, + 'N-N': -0.11387528606939841, + 'N-O': -2.1250551224160255, + 'N=N': -0.4474833988114753, + 'N=O': -1.0714043137383475, + 'O-O': -1.7136048475662717, + 'O-S': -3.123924956844675, + 'O=O': -5.963363797942465, + 'O=S': -3.752895679048051, + 'S-S': -2.466234634483199, + 'S=S': -4.907887651788898 + }, + "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": { 'Br-Br': 0.016045619067636352, 'Br-C': -1.0401173711203133, @@ -576,6 +617,37 @@ 'mol_corr': -2.5980867963328214 }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',)))": { + 'atom_corr': { + 'Br': -1.1208142416454387, + 'C': -0.759761984637026, + 'Cl': -0.7439329234009516, + 'H': -0.1328201787596902, + 'N': -1.7703648929488864, + 'O': 0.2718273230223588, + 'S': -2.680641023581836 + }, + 'bond_corr_length': { + 'Br': 2006.080088146316, + 'C': 200.59527224856626, + 'Cl': 192.1573909145208, + 'H': 0.11433624891972258, + 'N': 50.416479624122466, + 'O': 24.554651180154544, + 'S': 2002.4888301520427 + }, + 'bond_corr_neighbor': { + 'Br': -0.24521615999188243, + 'C': 0.0096556232345116, + 'Cl': 0.14278739102392546, + 'H': -0.09382231088482801, + 'N': 0.16647480979372034, + 'O': 0.11044912260118399, + 'S': 0.10757092771071239 + }, + 'mol_corr': -0.4710263534748382 + }, + "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": { 'atom_corr': { 'Br': -3.500404614452807, From 486d897b5bb869254d208582052caafad22a6b10 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Mon, 25 May 2020 16:40:22 -0400 Subject: [PATCH 16/75] Add DLPNO-CCSD(T)-F12/cc-pVTZ-F12//wB97M-V/def2-TZVPD BACs TightPNO --- input/quantum_corrections/data.py | 73 +++++++++++++++++++++++++++++++ 1 file changed, 73 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 8b02cd4f2c..823a2692a5 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -380,6 +380,48 @@ 'S=S': -3.7746270990364343 }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',)))": { + 'C#C': -1.0417389384809002, + 'C#N': -0.18997811213150434, + 'C#O': 0.11597961664107714, + 'C-C': -0.0874428175410642, + 'C-Cl': 0.35756758240886416, + 'C-F': 0.6205829581209822, + 'C-H': -0.07483538208032497, + 'C-N': 0.10483919847165243, + 'C-O': -0.22297787183511178, + 'C-S': 0.1404832465782864, + 'C=C': -0.45913593181331386, + 'C=N': -0.6215972359059202, + 'C=O': -0.6263159879358061, + 'C=S': -0.8114169321909457, + 'Cl-Cl': 0.09583452431516075, + 'Cl-F': 0.3664507611788004, + 'Cl-H': 0.37287630516855685, + 'Cl-N': 0.14385756310153153, + 'Cl-O': -0.44981597674284113, + 'Cl-S': 0.38460170657528187, + 'F-F': -0.4981836231875576, + 'F-H': 0.11758523789195863, + 'F-O': -1.0986502231981488, + 'F-S': 0.9647209073295073, + 'H-H': -0.47236174775511974, + 'H-N': -0.22649067211716103, + 'H-O': -0.07562933770900222, + 'H-S': 0.9073212171759294, + 'N#N': 0.40151149779116896, + 'N-N': 0.850874207833184, + 'N-O': -0.42947725200427334, + 'N=N': 0.37600825315112596, + 'N=O': -1.9562351875057598, + 'O-O': -1.500224679745408, + 'O-S': -0.6174870980141091, + 'O=O': -4.494140521331516, + 'O=S': -0.17591534884630283, + 'S-S': 0.20052268818794297, + 'S=S': -1.8902601269101473 + }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',)))": { 'Br-Br': -0.3547689067627191, 'Br-C': -0.4543904814746382, @@ -617,6 +659,37 @@ 'mol_corr': -2.5980867963328214 }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',)))": { + 'atom_corr': { + 'C': -0.3821870761810326, + 'Cl': -0.5635119135371978, + 'F': -1.2161685479466757, + 'H': -0.5486956411113301, + 'N': -1.3844264459694926, + 'O': -0.42173634712354335, + 'S': -0.5977405924400462 + }, + 'bond_corr_length': { + 'C': 2.5499355433408896e-20, + 'Cl': 7.167682714394459, + 'F': 115.84884251044593, + 'H': 0.020872501855810188, + 'N': 7.80750691722819, + 'O': 80.83435781994227, + 'S': 10.317954375843414 + }, + 'bond_corr_neighbor': { + 'C': -0.01831237685033945, + 'Cl': -0.12201701986677872, + 'F': 0.02667428939998246, + 'H': 0.03065782957509031, + 'N': 0.004004157940874455, + 'O': -0.037794888079462276, + 'S': -0.13845488076414272 + }, + 'mol_corr': -0.9282505817816508 + }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',)))": { 'atom_corr': { 'Br': -1.1208142416454387, From 5560354849ea89ee712c4c6e79570708cd69f9bd Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Mon, 25 May 2020 16:48:17 -0400 Subject: [PATCH 17/75] Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD BACs TightPNO --- input/quantum_corrections/data.py | 73 +++++++++++++++++++++++++++++++ 1 file changed, 73 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 823a2692a5..710a21ef35 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -380,6 +380,48 @@ 'S=S': -3.7746270990364343 }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',)))": { + 'C#C': -1.756875490417629, + 'C#N': -0.7910748130090758, + 'C#O': -0.3561622578251047, + 'C-C': -0.532777968807306, + 'C-Cl': 0.3839557624854567, + 'C-F': 0.06047319228098636, + 'C-H': -0.08913044484855878, + 'C-N': -0.4925240800863085, + 'C-O': -0.910834642190212, + 'C-S': 0.03792163671788884, + 'C=C': -1.0436942758183232, + 'C=N': -1.144498230892254, + 'C=O': -1.290098834270545, + 'C=S': -0.8152840616847224, + 'Cl-Cl': 0.1305534856935172, + 'Cl-F': 0.6000247256961817, + 'Cl-H': 0.48616831967622787, + 'Cl-N': -0.04998410524204344, + 'Cl-O': -0.4229320348083118, + 'Cl-S': 1.09797306578115, + 'F-F': -0.7495565788415806, + 'F-H': 0.5277056723384845, + 'F-O': -1.3253990742158896, + 'F-S': 0.6675443759031244, + 'H-H': -0.010066131029286067, + 'H-N': -0.38410161078823923, + 'H-O': -0.24242289671270353, + 'H-S': 1.0398027744830538, + 'N#N': 0.8345805799170924, + 'N-N': 0.31355605986304547, + 'N-O': -1.194149176390521, + 'N=N': -0.045645561818263396, + 'N=O': -2.01290308953839, + 'O-O': -2.13543778284453, + 'O-S': -0.8420123742257197, + 'O=O': -4.428877728186617, + 'O=S': 0.10454618546073133, + 'S-S': 0.2680328516552689, + 'S=S': -1.0258630305973666 + }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',)))": { 'C#C': -1.0417389384809002, 'C#N': -0.18997811213150434, @@ -659,6 +701,37 @@ 'mol_corr': -2.5980867963328214 }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',)))": { + 'atom_corr': { + 'C': -1.1303244112178317, + 'Cl': -0.6916868408502033, + 'F': -0.5472566236302432, + 'H': -0.5668743519282876, + 'N': -1.2943080692710867, + 'O': 0.3414764655701705, + 'S': -2.039105925103035 + }, + 'bond_corr_length': { + 'C': 63.448757861684975, + 'Cl': 3.4201559481603134e-21, + 'F': 1.4492621129066053e-25, + 'H': 0.032837915485316886, + 'N': 6.455481215190162, + 'O': 5.098389438242963e-29, + 'S': 703.5308421980434 + }, + 'bond_corr_neighbor': { + 'C': -0.013449553939336986, + 'Cl': -0.06782548501870386, + 'F': 0.05931201643106704, + 'H': 0.06513467634802346, + 'N': 0.05192633216797187, + 'O': 0.036407584364074555, + 'S': -0.1735290682409047 + }, + 'mol_corr': -1.034988562496322 + }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',)))": { 'atom_corr': { 'C': -0.3821870761810326, From be679dddd1238ad2461a180bdc28ad5f6c8f4df8 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Wed, 27 May 2020 16:42:06 -0400 Subject: [PATCH 18/75] Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD BACs NormalPNO --- input/quantum_corrections/data.py | 73 +++++++++++++++++++++++++++++++ 1 file changed, 73 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 710a21ef35..f260058988 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -339,6 +339,48 @@ # Petersson-type bond additivity correction parameters pbac = { + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',)))": { + 'C#C': -1.8809858243575, + 'C#N': -0.8815633180197873, + 'C#O': -0.6289055371994579, + 'C-C': -0.6313184180355716, + 'C-Cl': 0.20506551750787366, + 'C-F': -0.08442970874883365, + 'C-H': -0.06879513047270383, + 'C-N': -0.5586789938167999, + 'C-O': -1.0204079798619372, + 'C-S': -0.34294495991280005, + 'C=C': -1.1840521668409254, + 'C=N': -1.1503663619494995, + 'C=O': -1.6126462042362875, + 'C=S': -1.8150097366144733, + 'Cl-Cl': 0.25067042064305295, + 'Cl-F': 0.9343985981312972, + 'Cl-H': 0.2745155200047158, + 'Cl-N': -0.07166700318347963, + 'Cl-O': -0.5118116587256177, + 'Cl-S': 0.422147961624741, + 'F-F': -0.6912144548070561, + 'F-H': 0.42743853854365454, + 'F-O': -1.7056068509234503, + 'F-S': 0.7659902001989186, + 'H-H': 0.0202473635657149, + 'H-N': -0.2744958158744846, + 'H-O': -0.1639175312572552, + 'H-S': 0.645720684834329, + 'N#N': 0.8055842721640124, + 'N-N': 0.1799746493068582, + 'N-O': -1.3820408316063708, + 'N=N': -0.08473563935713535, + 'N=O': -2.256018202142908, + 'O-O': -2.331592864330181, + 'O-S': -1.026842195765298, + 'O=O': -4.754221564294066, + 'O=S': 0.10775770960222222, + 'S-S': -0.5992483105093566, + 'S=S': -2.2823274317290143 + }, + "LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian')": { 'Br-Br': 0.5185156767091978, 'Br-C': -0.9577504278588156, @@ -670,6 +712,37 @@ # Melius-type bond additivity correction parameters mbac = { + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',)))": { + 'atom_corr': { + 'C': -0.13618588897638187, + 'Cl': -1.0202909242030385, + 'F': -1.310938248692034, + 'H': -0.8863475219299282, + 'N': -1.802329701164756, + 'O': -0.5939237246646104, + 'S': -0.21597431861839964 + }, + 'bond_corr_length': { + 'C': 1.1236131324991416, + 'Cl': 9.250484012840152, + 'F': 130.9730937067238, + 'H': 0.34412298658240625, + 'N': 10.580584596772654, + 'O': 97.32054526429285, + 'S': 8.963262765640016e-37 + }, + 'bond_corr_neighbor': { + 'C': 0.0010750106772896397, + 'Cl': -0.043617241563568034, + 'F': 0.10313508761471367, + 'H': 0.003313809586782813, + 'N': 0.07321134185228698, + 'O': 0.034284973076121925, + 'S': -0.1596291616167065 + }, + 'mol_corr': -1.2892400629268028 + }, + "LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian')": { 'atom_corr': { 'Br': -2.871729911568782, From 52e629dd6a26dd1e1e5ed4a6e37d0e33e3438430 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Wed, 27 May 2020 17:04:12 -0400 Subject: [PATCH 19/75] Add DLPNO-CCSD(T)-F12/cc-pVTZ-F12//wB97M-V/def2-TZVPD BACs NormalPNO --- input/quantum_corrections/data.py | 73 +++++++++++++++++++++++++++++++ 1 file changed, 73 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index f260058988..de1437ca3e 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -339,6 +339,48 @@ # Petersson-type bond additivity correction parameters pbac = { + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',)))": { + 'C#C': -0.9952393577480061, + 'C#N': -0.21670408478225422, + 'C#O': 0.08584143921783394, + 'C-C': -0.06383852159915943, + 'C-Cl': 0.1811303534132533, + 'C-F': 0.4689290057963229, + 'C-H': -0.05769272935605165, + 'C-N': 0.11187111971803186, + 'C-O': -0.1950053472722554, + 'C-S': -0.22423573364290136, + 'C=C': -0.434739278594919, + 'C=N': -0.6069121063625295, + 'C=O': -0.5819720516967676, + 'C=S': -1.6777875548451746, + 'Cl-Cl': 0.2602805433930088, + 'Cl-F': 1.1977077936265417, + 'Cl-H': 0.14080025124600937, + 'Cl-N': -0.03565133829176556, + 'Cl-O': -0.31876250793438815, + 'Cl-S': -0.08250391784877557, + 'F-F': -0.7052874467288989, + 'F-H': 0.5088069611601611, + 'F-O': -1.1715289986733404, + 'F-S': 0.8409641852483484, + 'H-H': -0.5090509328796105, + 'H-N': -0.1830816795252867, + 'H-O': 0.056316828775832536, + 'H-S': 0.5259974694588669, + 'N#N': 0.29959908061441387, + 'N-N': 0.8300450116878976, + 'N-O': -0.37333841475485446, + 'N=N': 0.28369958177637694, + 'N=O': -2.14757940107408, + 'O-O': -1.6076480204170003, + 'O-S': -0.6840233114920843, + 'O=O': -5.056631239388305, + 'O=S': 0.031913927897726, + 'S-S': -0.5254496256224851, + 'S=S': -2.7452116139981637 + }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',)))": { 'C#C': -1.8809858243575, 'C#N': -0.8815633180197873, @@ -712,6 +754,37 @@ # Melius-type bond additivity correction parameters mbac = { + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',)))": { + 'atom_corr': { + 'C': -1.416920566293708, + 'Cl': -0.4200559299675974, + 'F': -0.2993477558592458, + 'H': -0.600459687190157, + 'N': -0.7476120199894484, + 'O': 0.6801789919340411, + 'S': -0.9373017954157762 + }, + 'bond_corr_length': { + 'C': 77.50625137536059, + 'Cl': 63.531108990774214, + 'F': 7.612715257261074e-17, + 'H': 1.176870012661965, + 'N': 6.953591468748732, + 'O': 1.177890858065914e-17, + 'S': 700.8342186840581 + }, + 'bond_corr_neighbor': { + 'C': -0.0356621803391651, + 'Cl': -0.046233300650657234, + 'F': -0.026152571967311487, + 'H': 0.12578893100791433, + 'N': -0.002803669157031435, + 'O': -0.05988253241309233, + 'S': -0.1349775614811328 + }, + 'mol_corr': -0.5762389263082766 + }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',)))": { 'atom_corr': { 'C': -0.13618588897638187, From c45b8908547847640b0f7774b1f1fef17c3bbdc9 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Wed, 27 May 2020 17:52:47 -0400 Subject: [PATCH 20/75] Add wB97M-V/def2-TZVP BACs Fitted on reference data without fluorine-containing molecules and without anions. --- input/quantum_corrections/data.py | 72 +++++++++++++++++++++++++++++++ 1 file changed, 72 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index de1437ca3e..131309d358 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -339,6 +339,47 @@ # Petersson-type bond additivity correction parameters pbac = { + "LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem')": { + 'Br-Br': 0.12883478274287885, + 'Br-C': -0.150030250962165, + 'Br-Cl': 0.12285796401693849, + 'Br-H': 0.6540969617674097, + 'Br-O': -1.1582528732790545, + 'C#C': -4.748712039948744, + 'C#N': -2.0665880339508202, + 'C#O': -2.057520673483758, + 'C-C': -0.6725999001509286, + 'C-Cl': -0.06527363707880929, + 'C-H': 0.05562827091211855, + 'C-N': 0.4440243026501112, + 'C-O': -0.27952034032707135, + 'C-S': -0.4037485090125749, + 'C=C': -2.050572602612211, + 'C=N': -0.7651823847170863, + 'C=O': -0.9589155446625549, + 'C=S': -1.7560291368147039, + 'Cl-Cl': 0.37369510583772764, + 'Cl-H': -0.12256884341346819, + 'Cl-N': 0.8993489069647221, + 'Cl-O': -0.06451520407346098, + 'Cl-S': 0.21961266720279804, + 'H-H': 0.3322563608529926, + 'H-N': 0.5384834163563573, + 'H-O': -0.30250996255851864, + 'H-S': 1.2990380895838174, + 'N#N': 0.6398826224795257, + 'N-N': 2.2893826067208063, + 'N-O': 1.1647309212826926, + 'N=N': 1.158973366276253, + 'N=O': -2.003462090716991, + 'O-O': -0.36083119662182433, + 'O-S': -1.0586430830495528, + 'O=O': -9.787297094731814, + 'O=S': -2.0867984872066594, + 'S-S': 0.11403843016877874, + 'S=S': -4.248907677734486 + }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',)))": { 'C#C': -0.9952393577480061, 'C#N': -0.21670408478225422, @@ -754,6 +795,37 @@ # Melius-type bond additivity correction parameters mbac = { + "LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem')": { + 'atom_corr': { + 'Br': -1.2994941498489196, + 'C': 1.485589630298389, + 'Cl': -0.885497073736691, + 'H': -1.277975959905759, + 'N': -1.3381571569260102, + 'O': -1.4810010154090956, + 'S': -0.9448929015832052 + }, + 'bond_corr_length': { + 'Br': 1840.421180262182, + 'C': 3.364621581449355, + 'Cl': 93.3859593172456, + 'H': 3.227837776164252, + 'N': 17.346752846534777, + 'O': 150.1005669526723, + 'S': 329.8957846521883 + }, + 'bond_corr_neighbor': { + 'Br': 0.14354691695386906, + 'C': -0.04852442504083006, + 'Cl': -0.007011907639231679, + 'H': 0.09120540077765624, + 'N': -0.19375527951006943, + 'O': -0.04698250213294315, + 'S': -0.09827674794826893 + }, + 'mol_corr': -0.8364492191467792 + }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',)))": { 'atom_corr': { 'C': -1.416920566293708, From c7ffe6c81cd7400bd40ca1e703036614921239ec Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Fri, 15 May 2020 16:55:42 -0400 Subject: [PATCH 21/75] Update atom enthalpies for H, C, N, O, F, Cl, Br, I with data from ATcT --- input/quantum_corrections/data.py | 26 ++++++++++++-------------- 1 file changed, 12 insertions(+), 14 deletions(-) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 131309d358..a7eb151740 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -34,31 +34,29 @@ # Atom energy corrections to reach gas-phase reference state # Experimental enthalpy of formation at 0 K, 1 bar for gas phase -# See Gaussian thermo whitepaper at http://gaussian.com/thermo/ -# Note: These values are relatively old and some improvement may be possible by using newer values -# (particularly for carbon). -# However, care should be taken to ensure that they are compatible with the BAC values (if BACs are used) +# Data from the Active Thermochemical Tables (version 1.122g) +# Care should be taken that these values are compatible with the BAC values (if BACs are used) # He, Ne, K, Ca, Ti, Cu, Zn, Ge, Br, Kr, Rb, Ag, Cd, Sn, I, Xe, Cs, Hg, and Pb are taken from CODATA # Codata: Cox, J. D., Wagman, D. D., and Medvedev, V. A., CODATA Key Values for Thermodynamics, Hemisphere # Publishing Corp., New York, 1989. (http://www.science.uwaterloo.ca/~cchieh/cact/tools/thermodata.html) -atom_hf = {'H': 51.63, 'He': -1.481, - 'Li': 37.69, 'Be': 76.48, 'B': 136.2, 'C': 169.98, 'N': 112.53, 'O': 58.99, 'F': 18.47, 'Ne': -1.481, - 'Na': 25.69, 'Mg': 34.87, 'Al': 78.23, 'Si': 106.6, 'P': 75.42, 'S': 65.66, 'Cl': 28.59, - 'K': 36.841, 'Ca': 41.014, 'Ti': 111.2, 'Cu': 79.16, 'Zn': 29.685, 'Ge': 87.1, 'Br': 25.26, +atom_hf = {'H': 51.6334, 'He': -1.481, + 'Li': 37.69, 'Be': 76.48, 'B': 136.2, 'C': 170.028, 'N': 112.471, 'O': 58.9971, 'F': 18.464, 'Ne': -1.481, + 'Na': 25.69, 'Mg': 34.87, 'Al': 78.23, 'Si': 106.6, 'P': 75.42, 'S': 65.66, 'Cl': 28.5901, + 'K': 36.841, 'Ca': 41.014, 'Ti': 111.2, 'Cu': 79.16, 'Zn': 29.685, 'Ge': 87.1, 'Br': 28.1821, 'Kr': -1.481, - 'Rb': 17.86, 'Ag': 66.61, 'Cd': 25.240, 'Sn': 70.50, 'I': 24.04, 'Xe': -1.481, + 'Rb': 17.86, 'Ag': 66.61, 'Cd': 25.240, 'Sn': 70.50, 'I': 25.6111, 'Xe': -1.481, 'Cs': 16.80, 'Hg': 13.19, 'Pb': 15.17} # Thermal contribution to enthalpy for the atoms reported by Gaussian thermo whitepaper # This will be subtracted from the corresponding value in atom_hf to produce an enthalpy used in calculating # the enthalpy of formation at 298 K -atom_thermal = {'H': 1.01, 'He': 1.481, - 'Li': 1.1, 'Be': 0.46, 'B': 0.29, 'C': 0.25, 'N': 1.04, 'O': 1.04, 'F': 1.05, 'Ne': 1.481, - 'Na': 1.54, 'Mg': 1.19, 'Al': 1.08, 'Si': 0.76, 'P': 1.28, 'S': 1.05, 'Cl': 1.1, - 'K': 1.481, 'Ca': 1.481, 'Ti': 1.802, 'Cu': 1.481, 'Zn': 1.481, 'Ge': 1.768, 'Br': 1.481, +atom_thermal = {'H': 1.012, 'He': 1.481, + 'Li': 1.1, 'Be': 0.46, 'B': 0.29, 'C': 0.2512, 'N': 1.036, 'O': 1.037, 'F': 1.055, 'Ne': 1.481, + 'Na': 1.54, 'Mg': 1.19, 'Al': 1.08, 'Si': 0.76, 'P': 1.28, 'S': 1.054, 'Cl': 1.097, + 'K': 1.481, 'Ca': 1.481, 'Ti': 1.802, 'Cu': 1.481, 'Zn': 1.481, 'Ge': 1.768, 'Br': 2.930, 'Kr': 1.481, - 'Rb': 1.481, 'Ag': 1.481, 'Cd': 1.481, 'Sn': 1.485, 'I': 1.481, 'Xe': 1.481, + 'Rb': 1.481, 'Ag': 1.481, 'Cd': 1.481, 'Sn': 1.485, 'I': 1.577, 'Xe': 1.481, 'Cs': 1.481, 'Hg': 1.481, 'Pb': 1.481} # Spin orbit correction (SOC) in Hartrees From 20f7950c223ab2a3e6bdef9254536c0b39fc5ccf Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Thu, 21 May 2020 18:19:27 -0400 Subject: [PATCH 22/75] Add new fitted atom energies Add energies for DLPNO methods, B3LYP-D3BJ/def2-TZVP, wB97X-D/def2-TZVP, and wB97M-V/def2-TZVP. --- input/quantum_corrections/data.py | 81 +++++++++++++++++++++++++++++++ 1 file changed, 81 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index a7eb151740..d57e36737d 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -72,6 +72,87 @@ # Atomic energies atom_energies = { + + "LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))": { + 'H': -0.495120313966199, + 'C': -37.778093385262565, + 'N': -54.50593880634087, + 'O': -74.97031066806414, + 'F': -99.62122592786801, + 'S': -397.63892486619716, + 'Cl': -459.65754747581127, + 'Br': -2572.6616119496057 + }, + + "LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))": { + 'H': -0.499271332870507, + 'C': -37.78035847712249, + 'N': -54.51658215786608, + 'O': -74.98507401946902, + 'F': -99.6400162523877, + 'S': -397.65365372589673, + 'Cl': -459.67474665853644 + }, + "LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))": { + 'H': -0.4992954866849927, + 'C': -37.78051571097156, + 'N': -54.51730376585899, + 'O': -74.98569618373061, + 'F': -99.6403937442908, + 'S': -397.6543929284361, + 'Cl': -459.67859358474846 + }, + "LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))": { + 'H': -0.500033623708364, + 'C': -37.78438841108071, + 'N': -54.523924288269974, + 'O': -74.99756159439208, + 'F': -99.65896394490674, + 'S': -397.66715992966283, + 'Cl': -459.6937861504422 + }, + "LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))": { + 'H': -0.5000040360065064, + 'C': -37.78475070198012, + 'N': -54.524530329963675, + 'O': -74.99813676030882, + 'F': -99.65901604019733, + 'S': -397.66794827125074, + 'Cl': -459.69651783412957 + }, + + "LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian')": { + 'H': -0.5010929786112164, + 'C': -37.86564131254798, + 'N': -54.60589708581987, + 'O': -75.09767460743954, + 'F': -99.7683619387686, + 'S': -398.1345106984206, + 'Cl': -460.16503888886285, + 'Br': -2574.1443474092116 + }, + + "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": { + 'H': -0.5006557872395984, + 'C': -37.8470621030192, + 'N': -54.58499594718283, + 'O': -75.0725240612682, + 'F': -99.73955550924293, + 'S': -398.11055304016924, + 'Cl': -460.1467876783654, + 'Br': -2574.1745335954856 + }, + + "LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem')": { + 'H': -0.4927360492667605, + 'C': -37.8496721908121, + 'N': -54.59325884742653, + 'O': -75.07650052379734, + 'F': -99.7408472067375, + 'S': -398.0812825325984, + 'Cl': -460.1106984630151, + 'Br': -2573.9706200243604 + }, "LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem')": { 'H': -0.49338216995809725, 'C': -37.84772407774059, From 179bf980bc4c5c35b79c4b8ae744756deb7f68d4 Mon Sep 17 00:00:00 2001 From: Duminda Date: Fri, 5 Jun 2020 15:47:54 -0400 Subject: [PATCH 23/75] Add DLPNO-CCSD(T)/def2-TZVP//wb97xd/def2-SVP BACs --- input/quantum_corrections/data.py | 72 +++++++++ input/reference_sets/main/(E)-Diazene.yml | 40 ++++- .../main/(Methylamino)methyl.yml | 63 +++++++- .../main/(Methylthio)cyclopentane.yml | 113 ++++++++++++- .../main/(Methylthio)ethane.yml | 78 ++++++++- .../reference_sets/main/(R)-(-)-2-Butanol.yml | 93 ++++++++++- input/reference_sets/main/(Z)-2-Pentene.yml | 89 +++++++++++ .../main/1-(Methylthio)butane.yml | 110 ++++++++++++- input/reference_sets/main/1-Butanethiol.yml | 91 ++++++++++- input/reference_sets/main/1-Butene.yml | 80 +++++++++- input/reference_sets/main/1-Butyne.yml | 70 +++++++- input/reference_sets/main/1-Hydroxyethyl.yml | 56 ++++++- .../main/1-Methyl-1H-Pyrrole.yml | 79 +++++++++ .../main/1-Methylcyclopentene.yml | 96 ++++++++++- input/reference_sets/main/1-Methylethenyl.yml | 60 ++++++- input/reference_sets/main/1-Pentanethiol.yml | 108 ++++++++++++- input/reference_sets/main/1-Pentanol.yml | 106 ++++++++++++- input/reference_sets/main/1-Propanethiol.yml | 78 ++++++++- input/reference_sets/main/1-Propanol.yml | 78 ++++++++- input/reference_sets/main/1-Propenyl.yml | 60 ++++++- .../reference_sets/main/1-Propynyl anion.yml | 46 +++++- input/reference_sets/main/1-Propynyl.yml | 44 +++++ .../reference_sets/main/11-Dichloroethane.yml | 60 ++++++- .../reference_sets/main/11-Dichloroethene.yml | 46 +++++- .../reference_sets/main/11-Difluoroethane.yml | 60 ++++++- .../reference_sets/main/11-Difluoroethene.yml | 46 +++++- .../main/11-Dimethoxyethane.yml | 96 ++++++++++- .../main/111-Trichloroethane.yml | 62 +++++++- input/reference_sets/main/12-Butadiene.yml | 66 +++++++- .../reference_sets/main/12-Butanediamine.yml | 106 ++++++++++++- .../reference_sets/main/12-Diaminopropane.yml | 91 ++++++++++- .../reference_sets/main/12-Dichloroethane.yml | 58 ++++++- .../main/12-Difluoroacetylene.yml | 40 ++++- .../reference_sets/main/12-Difluoroethane.yml | 58 ++++++- .../main/12-Dimethoxyethane.yml | 98 +++++++++++- .../reference_sets/main/12-Ethanedithiol.yml | 68 +++++++- .../main/12-Propadienyl anion.yml | 57 ++++++- .../main/13-Benzodithiole-2-thione.yml | 86 +++++++++- input/reference_sets/main/13-Butadiene.yml | 66 +++++++- input/reference_sets/main/13-Butadiyne.yml | 48 +++++- .../main/13-Dithiane-2-thione.yml | 70 +++++++- .../reference_sets/main/13-Propanedithiol.yml | 79 +++++++++ input/reference_sets/main/135-Triazine.yml | 61 ++++++- input/reference_sets/main/135-Trioxane.yml | 76 ++++++++- .../reference_sets/main/14-Butanedithiol.yml | 96 ++++++++++- .../main/14-Difluorobenzene.yml | 78 ++++++++- input/reference_sets/main/14-Dioxane.yml | 88 +++++++++- input/reference_sets/main/15-Hexadiene.yml | 100 +++++++++++- input/reference_sets/main/1H-124-Triazole.yml | 58 ++++++- input/reference_sets/main/1H-Imidazole.yml | 65 +++++++- input/reference_sets/main/1H-Pyrazole.yml | 61 ++++++- .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Bromoethanol.yml | 59 +++++++ input/reference_sets/main/2-Butanethiol.yml | 91 ++++++++++- input/reference_sets/main/2-Butyne.yml | 68 +++++++- .../reference_sets/main/2-Butynedinitrile.yml | 48 +++++- input/reference_sets/main/2-Chlorobutane.yml | 86 +++++++++- input/reference_sets/main/2-Chloroethanol.yml | 63 +++++++- input/reference_sets/main/2-Hydroxyethyl.yml | 58 ++++++- .../reference_sets/main/2-Methoxypropane.yml | 93 ++++++++++- .../main/2-Methyl-1-butanethiol.yml | 108 ++++++++++++- .../main/2-Methyl-1-propanamine.yml | 98 +++++++++++- .../main/2-Methyl-1-propanethiol.yml | 93 ++++++++++- .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 108 ++++++++++++- .../main/2-Methyl-2-(methylthio)propane.yml | 108 ++++++++++++- .../main/2-Methyl-2-butanethiol.yml | 112 ++++++++++++- .../main/2-Methyl-2-propanamine.yml | 98 +++++++++++- .../main/2-Methyl-2-propanethiol.yml | 93 ++++++++++- .../main/2-Methyl-2H-tetrazole.yml | 66 +++++++- .../main/2-Methylpropanamide.yml | 89 +++++++++++ .../reference_sets/main/2-Methylthiophene.yml | 78 ++++++++- input/reference_sets/main/2-Propanethiol.yml | 80 +++++++++- input/reference_sets/main/2-Propanol.yml | 76 ++++++++- input/reference_sets/main/2-Propynyl.yml | 48 +++++- input/reference_sets/main/2-Propynylidyne.yml | 2 +- .../main/22-Dimethyl-1-propanethiol.yml | 110 ++++++++++++- input/reference_sets/main/23-Butanedione.yml | 76 ++++++++- .../main/23-Dihydrothiophene.yml | 71 ++++++++- .../reference_sets/main/23-Dimethylbutane.yml | 114 +++++++++++++ .../main/25-Dihydrothiophene.yml | 75 ++++++++- .../main/3-Ethylsulphinyl-1-propene.yml | 107 ++++++++++++- .../main/3-Methyl-1-butanethiol.yml | 110 ++++++++++++- .../main/3-Methyl-2-butanethiol.yml | 108 ++++++++++++- .../main/3-Methyl-2-butanone.yml | 104 +++++++++++- .../main/3-Methylenepentane.yml | 106 ++++++++++++- .../reference_sets/main/3-Methylisoxazole.yml | 75 ++++++++- .../reference_sets/main/3-Methylthiophene.yml | 74 +++++++++ .../main/34-Dihydro-2H-pyran.yml | 84 ++++++++++ .../main/4-Methylene-2-oxetanone.yml | 70 +++++++- .../reference_sets/main/4-Methylthiazole.yml | 77 ++++++++- .../main/4-Thiazolecarbonitrile.yml | 63 +++++++- .../main/45-Dihydro-2-methyl-oxazole.yml | 87 +++++++++- .../reference_sets/main/5-Methylisoxazole.yml | 71 ++++++++- input/reference_sets/main/Acetaldehyde.yml | 49 ++++++ input/reference_sets/main/Acetaldoxime.yml | 65 +++++++- input/reference_sets/main/Acetic acid.yml | 58 ++++++- input/reference_sets/main/Acetone.yml | 64 ++++++++ input/reference_sets/main/Acetonyl.yml | 65 +++++++- input/reference_sets/main/Acetyl chloride.yml | 53 ++++++- input/reference_sets/main/Acetyl.yml | 46 +++++- input/reference_sets/main/Acetylene.yml | 40 ++++- input/reference_sets/main/Adamantane.yml | 150 +++++++++++++++++- input/reference_sets/main/Allene.yml | 55 ++++++- input/reference_sets/main/Allyl.yml | 54 +++++++ input/reference_sets/main/Amidogen.yml | 31 +++- input/reference_sets/main/Aminomethyl.yml | 46 +++++- input/reference_sets/main/Aminomethylium.yml | 48 +++++- input/reference_sets/main/Ammonia.yml | 36 ++++- input/reference_sets/main/Ammonium.yml | 41 ++++- input/reference_sets/main/Aniline.yml | 88 +++++++++- input/reference_sets/main/Anisole.yml | 100 +++++++++++- input/reference_sets/main/Azanide.yml | 33 +++- input/reference_sets/main/Benzaldehyde.yml | 92 ++++++++++- input/reference_sets/main/Benzene.yml | 76 ++++++++- input/reference_sets/main/Benzenethiol.yml | 81 +++++++++- input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 114 +++++++++++-- .../main/Bicyclo1.1.0butane.yml | 66 +++++++- .../main/Bromine monochloride.yml | 24 +++ .../main/Bromine monofluoride.yml | 28 +++- .../reference_sets/main/Bromine monoxide.yml | 26 ++- .../main/Bromodifluoromethane.yml | 39 +++++ .../main/Bromotrichloromethane.yml | 41 ++++- .../main/Bromotrifluoromethane.yml | 43 ++++- input/reference_sets/main/Butanamide.yml | 93 ++++++++++- input/reference_sets/main/Carbon dioxide.yml | 35 +++- .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 32 +++- input/reference_sets/main/Carbonic acid.yml | 46 +++++- .../main/Carbonoxidesulfide.yml | 33 +++- .../reference_sets/main/Chlorine fluoride.yml | 32 +++- .../reference_sets/main/Chlorine monoxide.yml | 24 +++ .../main/Chloro hypochlorite.yml | 31 +++- input/reference_sets/main/Chloroacetylene.yml | 36 ++++- input/reference_sets/main/Chlorobenzene.yml | 78 ++++++++- .../reference_sets/main/Chlorodioxidanyl.yml | 4 +- input/reference_sets/main/Chloroethane.yml | 64 +++++++- input/reference_sets/main/Chloroform.yml | 41 ++++- input/reference_sets/main/Chloroformyl.yml | 31 +++- input/reference_sets/main/Chloromethane.yml | 39 +++++ input/reference_sets/main/Chloromethyl.yml | 36 ++++- input/reference_sets/main/Chloromethylene.yml | 34 +++- .../main/Chlorooxy hypochlorite.yml | 36 ++++- .../main/Chlorotrifluoromethane.yml | 43 ++++- input/reference_sets/main/Cyanato.yml | 33 +++- input/reference_sets/main/Cyanic acid.yml | 38 ++++- input/reference_sets/main/Cyanic fluoride.yml | 29 ++++ input/reference_sets/main/Cyanide.yml | 26 ++- .../reference_sets/main/Cyanogen chloride.yml | 2 +- input/reference_sets/main/Cyclobutane.yml | 76 ++++++++- input/reference_sets/main/Cyclobutene.yml | 68 +++++++- input/reference_sets/main/Cyclobutylamine.yml | 86 +++++++++- input/reference_sets/main/Cyclohexane.yml | 112 ++++++++++++- input/reference_sets/main/Cyclohexanone.yml | 103 +++++++++++- input/reference_sets/main/Cyclopentadiene.yml | 71 ++++++++- .../reference_sets/main/Cyclopentanamine.yml | 105 +++++++++++- input/reference_sets/main/Cyclopentane.yml | 91 ++++++++++- .../reference_sets/main/Cyclopentanethiol.yml | 94 +++++++++++ input/reference_sets/main/Cyclopentene.yml | 83 +++++++++- .../reference_sets/main/Cycloprop-1-enyl.yml | 46 +++++- .../reference_sets/main/Cycloprop-2-enyl.yml | 48 +++++- input/reference_sets/main/Cyclopropane.yml | 61 ++++++- .../main/Cyclopropanecarbonitrile.yml | 68 +++++++- input/reference_sets/main/Cyclopropene.yml | 49 ++++++ .../main/Cyclopropenylidene.yml | 41 ++++- input/reference_sets/main/Diazenyl.yml | 33 +++- input/reference_sets/main/Diazynium.yml | 35 +++- input/reference_sets/main/Dibromine.yml | 30 +++- input/reference_sets/main/Dibromophosgene.yml | 40 ++++- input/reference_sets/main/Dichlorine.yml | 26 ++- .../reference_sets/main/Dichloroacetylene.yml | 40 ++++- input/reference_sets/main/Dichloromethane.yml | 43 ++++- input/reference_sets/main/Dichloromethyl.yml | 34 ++++ .../reference_sets/main/Dichloromethylene.yml | 32 +++- .../reference_sets/main/Diethyl sulfoxide.yml | 98 +++++++++++- .../main/Diethylhydroxylamine.yml | 107 ++++++++++++- input/reference_sets/main/Difluorine.yml | 26 ++- .../main/Difluorodichloromethane.yml | 45 +++++- .../reference_sets/main/Difluorodioxidane.yml | 36 ++++- .../reference_sets/main/Difluoromethylene.yml | 34 +++- .../reference_sets/main/Difluorophosgene.yml | 40 ++++- .../main/Dihydro-2-(3H)-thiophenone.yml | 76 ++++++++- .../main/Dihydro-3-(2H)-thiophenone.yml | 76 ++++++++- input/reference_sets/main/Dihydrogen.yml | 28 +++- .../reference_sets/main/Dimethoxymethane.yml | 83 +++++++++- .../main/Dimethyl disulfide.yml | 66 +++++++- .../main/Dimethyl ester sulfurous acid.yml | 76 ++++++++- input/reference_sets/main/Dimethyl ether.yml | 63 +++++++- .../reference_sets/main/Dimethyl sulfate.yml | 85 +++++++++- .../reference_sets/main/Dimethyl sulfide.yml | 63 +++++++- .../main/Dimethyl sulfoxide.yml | 68 +++++++- input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen dioxide.yml | 6 +- .../main/Dinitrogen pentoxide.yml | 55 ++++++- .../main/Dinitrogen tetraoxide.yml | 46 +++++- .../main/Dinitrogen trioxide.yml | 43 ++++- input/reference_sets/main/Dinitrogen.yml | 26 ++- input/reference_sets/main/Dioxidanide.yml | 29 ++++ input/reference_sets/main/Dioxidanyl.yml | 33 +++- input/reference_sets/main/Dioxirane.yml | 41 ++++- input/reference_sets/main/Dioxygen.yml | 30 +++- input/reference_sets/main/Dioxymethyl.yml | 45 +++++- .../reference_sets/main/Disulfur monoxide.yml | 31 +++- input/reference_sets/main/Disulfur.yml | 36 ++++- input/reference_sets/main/Ethane.yml | 56 ++++++- .../reference_sets/main/Ethanedithioamide.yml | 70 +++++++- input/reference_sets/main/Ethanethiol.yml | 61 ++++++- input/reference_sets/main/Ethanol.yml | 63 +++++++- input/reference_sets/main/Ethenol.yml | 51 +++++- input/reference_sets/main/Ethoxide.yml | 58 ++++++- input/reference_sets/main/Ethoxy.yml | 4 +- .../main/Ethoxyacetonitrile.yml | 81 +++++++++- input/reference_sets/main/Ethoxyethene.yml | 81 +++++++++- input/reference_sets/main/Ethyl acetate.yml | 92 ++++++++++- input/reference_sets/main/Ethyl bromide.yml | 56 ++++++- .../main/Ethyl methyl sulfite.yml | 95 ++++++++++- .../main/Ethyl propyl sulfide.yml | 104 ++++++++++++ input/reference_sets/main/Ethyl.yml | 53 ++++++- input/reference_sets/main/Ethylbenzene.yml | 106 ++++++++++++- .../reference_sets/main/Ethylcyclobutane.yml | 106 ++++++++++++- input/reference_sets/main/Ethylene glycol.yml | 70 +++++++- input/reference_sets/main/Ethylene.yml | 46 +++++- input/reference_sets/main/Ethylenediamine.yml | 76 ++++++++- input/reference_sets/main/Ethylidene.yml | 54 ++++++- input/reference_sets/main/Ethylidyne.yml | 49 +++++- input/reference_sets/main/Ethynol anion.yml | 48 +++++- input/reference_sets/main/Fluoroacetylene.yml | 36 ++++- input/reference_sets/main/Fluorobenzene.yml | 78 ++++++++- .../reference_sets/main/Fluorodioxidanyl.yml | 31 +++- input/reference_sets/main/Fluoroethane.yml | 56 ++++++- input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 33 +++- input/reference_sets/main/Fluoromethylene.yml | 32 +++- .../reference_sets/main/Fluoromethylidyne.yml | 28 +++- input/reference_sets/main/Fluorooxidanyl.yml | 28 +++- .../main/Formaldehyde cation.yml | 16 +- input/reference_sets/main/Formaldehyde.yml | 42 ++++- input/reference_sets/main/Formate.yml | 38 ++++- input/reference_sets/main/Formic acid.yml | 49 +++++- input/reference_sets/main/Formyl anion.yml | 39 ++++- input/reference_sets/main/Formyl chloride.yml | 36 ++++- input/reference_sets/main/Formyl fluoride.yml | 34 ++++ input/reference_sets/main/Formyl.yml | 29 ++++ input/reference_sets/main/Formyloxidanyl.yml | 36 ++++- input/reference_sets/main/Fulminic acid.yml | 34 ++++ input/reference_sets/main/Fulvene.yml | 82 +++++++++- input/reference_sets/main/Furan.yml | 61 ++++++- input/reference_sets/main/Glyoxal.yml | 50 +++++- input/reference_sets/main/Hydrazine.yml | 44 +++++ .../main/Hydrazinecarbothioamide.yml | 68 +++++++- input/reference_sets/main/Hydrazino.yml | 45 +++++- input/reference_sets/main/Hydrazoic acid.yml | 38 ++++- .../reference_sets/main/Hydrogen bromide.yml | 26 ++- .../reference_sets/main/Hydrogen chloride.yml | 26 ++- .../reference_sets/main/Hydrogen cyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen fluoride.yml | 24 +++ .../main/Hydrogen isocyanide.yml | 35 +++- .../reference_sets/main/Hydrogen peroxide.yml | 46 +++++- .../reference_sets/main/Hydrogen sulfide.yml | 35 +++- input/reference_sets/main/Hydroxide.yml | 28 +++- input/reference_sets/main/Hydroxyformyl.yml | 38 ++++- input/reference_sets/main/Hydroxyl.yml | 28 +++- input/reference_sets/main/Hydroxylamine.yml | 45 +++++- input/reference_sets/main/Hydroxymethyl.yml | 43 ++++- .../reference_sets/main/Hydroxymethylene.yml | 35 +++- .../reference_sets/main/Hydroxymethylium.yml | 41 ++++- .../main/Hydroxyoxomethylium.yml | 36 ++++- input/reference_sets/main/Hypobromite.yml | 26 ++- .../reference_sets/main/Hypobromous acid.yml | 31 +++- .../reference_sets/main/Hypochlorous acid.yml | 33 +++- .../reference_sets/main/Hypoflorous acid.yml | 37 ++++- input/reference_sets/main/Hypofluorite.yml | 26 ++- input/reference_sets/main/Imidogen.yml | 26 ++- input/reference_sets/main/Iminomethyl.yml | 38 ++++- input/reference_sets/main/Isobutene.yml | 78 ++++++++- input/reference_sets/main/Isocyanic acid.yml | 40 ++++- .../reference_sets/main/Isofulminic acid.yml | 40 ++++- input/reference_sets/main/Isoprene.yml | 83 +++++++++- input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 51 +++++- .../main/Metadifluorobenzene.yml | 80 +++++++++- input/reference_sets/main/Methane.yml | 41 ++++- input/reference_sets/main/Methanethiol.yml | 44 +++++ input/reference_sets/main/Methanide.yml | 38 ++++- input/reference_sets/main/Methanimine.yml | 45 +++++- input/reference_sets/main/Methanol.yml | 44 +++++ input/reference_sets/main/Methoxide.yml | 45 +++++- input/reference_sets/main/Methoxy.yml | 41 ++++- .../main/Methoxyacetonitrile.yml | 68 +++++++- input/reference_sets/main/Methyl bromide.yml | 43 ++++- input/reference_sets/main/Methyl fluoride.yml | 41 ++++- input/reference_sets/main/Methyl formate.yml | 60 ++++++- .../main/Methyl hydroperoxide.yml | 53 ++++++- input/reference_sets/main/Methyl nitrate.yml | 60 ++++++- input/reference_sets/main/Methyl nitrite.yml | 55 ++++++- .../main/Methyl propyl ether.yml | 95 ++++++++++- input/reference_sets/main/Methyl.yml | 38 ++++- .../main/Methylamidogen anion.yml | 46 +++++- input/reference_sets/main/Methylamidogen.yml | 50 +++++- input/reference_sets/main/Methylamine.yml | 53 ++++++- .../main/Methylcyclopentane.yml | 106 ++++++++++++- .../main/Methylene fluoride.yml | 49 +++++- input/reference_sets/main/Methylene.yml | 39 ++++- .../reference_sets/main/Methyleneamidogen.yml | 38 ++++- input/reference_sets/main/Methylidyne.yml | 26 ++- input/reference_sets/main/Methylium.yml | 36 ++++- .../main/Methylperoxy anion.yml | 44 +++++ input/reference_sets/main/Methylperoxy.yml | 50 +++++- input/reference_sets/main/Methylthiirane.yml | 72 ++++++++- input/reference_sets/main/Nitrate.yml | 36 ++++- input/reference_sets/main/Nitric acid.yml | 41 ++++- input/reference_sets/main/Nitric oxide.yml | 30 +++- input/reference_sets/main/Nitrilomethyl.yml | 28 +++- input/reference_sets/main/Nitrite.yml | 33 +++- input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 31 +++- input/reference_sets/main/Nitromethane.yml | 53 ++++++- input/reference_sets/main/Nitronium.yml | 33 +++- input/reference_sets/main/Nitrooxidanyl.yml | 38 ++++- .../reference_sets/main/Nitrosyl chloride.yml | 33 +++- .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 34 ++++ input/reference_sets/main/Nitrous oxide.yml | 31 +++- input/reference_sets/main/Nitroxyl.yml | 40 ++++- input/reference_sets/main/Nitryl chloride.yml | 36 ++++- input/reference_sets/main/Octasulfur.yml | 64 +++++++- .../main/Orthodifluorobenzene.yml | 76 ++++++++- input/reference_sets/main/Oxetane.yml | 68 +++++++- input/reference_sets/main/Oxirane.yml | 51 +++++- input/reference_sets/main/Oxoethenyl.yml | 36 ++++- input/reference_sets/main/Oxomethylium.yml | 37 ++++- input/reference_sets/main/Oxonium.yml | 36 ++++- .../reference_sets/main/Oxygen difluoride.yml | 33 +++- input/reference_sets/main/Ozone.yml | 31 +++- .../main/Peroxyhypochlorous acid.yml | 34 ++++ .../main/Peroxynitrous acid.yml | 39 +++++ input/reference_sets/main/Phenide.yml | 71 ++++++++- input/reference_sets/main/Phenol.yml | 85 +++++++++- input/reference_sets/main/Phenolate.yml | 6 +- input/reference_sets/main/Phenoxy.yml | 76 ++++++++- input/reference_sets/main/Phenyl.yml | 73 ++++++++- input/reference_sets/main/Phenylethene.yml | 98 +++++++++++- input/reference_sets/main/Phenylium.yml | 69 ++++++++ input/reference_sets/main/Phosgene.yml | 34 ++++ input/reference_sets/main/Piperidine.yml | 99 ++++++++++++ .../reference_sets/main/Propadienylidene.yml | 44 ++++- input/reference_sets/main/Propanamide.yml | 78 ++++++++- input/reference_sets/main/Propane.yml | 75 ++++++++- input/reference_sets/main/Propene.yml | 61 ++++++- input/reference_sets/main/Propionaldehyde.yml | 66 +++++++- input/reference_sets/main/Propyl.yml | 68 +++++++- input/reference_sets/main/Propylene oxide.yml | 66 +++++++- input/reference_sets/main/Propyne.yml | 53 ++++++- input/reference_sets/main/Propynylidene.yml | 41 ++++- input/reference_sets/main/Pyridine.yml | 73 ++++++++- input/reference_sets/main/Pyrrolidine.yml | 86 +++++++++- .../main/S-Ethyl thioacetate.yml | 88 +++++++++- .../main/S-Isopropyl thioacetate.yml | 103 +++++++++++- input/reference_sets/main/Succinic acid.yml | 86 +++++++++- input/reference_sets/main/Succinonitrile.yml | 70 +++++++- input/reference_sets/main/Sulfanyl.yml | 28 +++- .../main/Sulfur Hexafluoride.yml | 49 ++++++ input/reference_sets/main/Sulfur dioxide.yml | 33 +++- input/reference_sets/main/Sulfur monoxide.yml | 24 +++ input/reference_sets/main/Sulfur trioxide.yml | 40 ++++- input/reference_sets/main/Sulfuric acid.yml | 55 ++++++- .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 41 ++++- .../main/Tetrafluoroethylene.yml | 46 +++++- .../main/Tetrafluoromethane.yml | 47 +++++- .../main/Tetrahydro-2-methylthiophene.yml | 98 +++++++++++- .../main/Tetrahydro-2H-pyran.yml | 100 +++++++++++- .../main/Tetrahydro-2H-thiopyran.yml | 100 +++++++++++- .../main/Tetrahydro-3-methylthiophene.yml | 102 +++++++++++- input/reference_sets/main/Tetrahydrofuran.yml | 83 +++++++++- .../main/Tetrahydrothiophene.yml | 85 +++++++++- .../main/Tetramethylthiourea.yml | 118 +++++++++++++- input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thiirane.yml | 51 +++++- input/reference_sets/main/Thioacetamide.yml | 61 ++++++- input/reference_sets/main/Thiophene.yml | 65 +++++++- input/reference_sets/main/Thiourea.yml | 54 +++++++ input/reference_sets/main/Toluene.yml | 91 ++++++++++- input/reference_sets/main/Trichloromethyl.yml | 34 ++++ input/reference_sets/main/Trifluoromethyl.yml | 42 ++++- input/reference_sets/main/Trimethylamine.yml | 81 +++++++++- .../reference_sets/main/Trimethylthiirane.yml | 94 +++++++++++ input/reference_sets/main/Trioxidane.yml | 43 ++++- input/reference_sets/main/Trioxidanyl.yml | 36 ++++- input/reference_sets/main/Vinoxide.yml | 60 ++++++- input/reference_sets/main/Vinoxy.yml | 46 +++++- input/reference_sets/main/Vinyl anion.yml | 53 ++++++- input/reference_sets/main/Vinyl bromide.yml | 48 +++++- input/reference_sets/main/Vinyl chloride.yml | 44 +++++ input/reference_sets/main/Vinyl ether.yml | 75 ++++++++- input/reference_sets/main/Vinyl fluoride.yml | 50 +++++- input/reference_sets/main/Vinyl.yml | 43 ++++- input/reference_sets/main/Vinylidene.yml | 45 +++++- input/reference_sets/main/Water.yml | 35 +++- .../main/cis-12-Dichloroethene.yml | 48 +++++- input/reference_sets/main/cyclohexene.yml | 96 ++++++++++- .../main/gammaButyrolactone.yml | 4 +- input/reference_sets/main/iso-Butane.yml | 86 +++++++++- input/reference_sets/main/iso-Butyl.yml | 81 +++++++++- input/reference_sets/main/iso-Pentane.yml | 101 +++++++++++- input/reference_sets/main/iso-Propyl.yml | 72 ++++++++- input/reference_sets/main/meta-Xylene.yml | 4 +- input/reference_sets/main/n-Butane.yml | 90 ++++++++++- input/reference_sets/main/n-Butyl.yml | 79 +++++++++ input/reference_sets/main/n-Heptane.yml | 131 ++++++++++++++- input/reference_sets/main/n-Hexane.yml | 116 +++++++++++++- input/reference_sets/main/n-Octane.yml | 148 ++++++++++++++++- input/reference_sets/main/n-Pentane.yml | 103 +++++++++++- .../reference_sets/main/n-Propyl benzene.yml | 119 ++++++++++++++ input/reference_sets/main/neo-Pentane.yml | 101 +++++++++++- input/reference_sets/main/o-Benzyne.yml | 70 +++++++- input/reference_sets/main/sec-Butyl.yml | 83 +++++++++- input/reference_sets/main/t-Butyl.yml | 83 +++++++++- input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 420 files changed, 24299 insertions(+), 790 deletions(-) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index d57e36737d..c1ec105251 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -418,6 +418,47 @@ # Petersson-type bond additivity correction parameters pbac = { + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',)))": { + 'Br-Br': -0.2870880330716341, + 'Br-C': -0.4478244666388548, + 'Br-Cl': 0.01837965082522075, + 'Br-H': 1.6780662633351326, + 'Br-O': -1.301571848215788, + 'C#C': -5.633874730579925, + 'C#N': -2.350388264540849, + 'C#O': -2.335340001589028, + 'C-C': -2.0453036348643705, + 'C-Cl': -0.7937283757778072, + 'C-H': 0.060425951533927366, + 'C-N': -1.651911129849335, + 'C-O': -1.796575976909021, + 'C-S': -2.0064816208335787, + 'C=C': -4.027654792752827, + 'C=N': -2.468988776355673, + 'C=O': -2.7113274393461415, + 'C=S': -3.4249096030317427, + 'Cl-Cl': 0.23762115749830404, + 'Cl-H': 0.9576358955354785, + 'Cl-N': -0.5462426893162307, + 'Cl-O': -0.5947482611382665, + 'Cl-S': -1.9524146070719532, + 'H-H': 2.1991874131397684, + 'H-N': -0.10477615687090823, + 'H-O': -0.4804520793569034, + 'H-S': 0.8890697618555344, + 'N#N': 1.7172710606758559, + 'N-N': -0.23525051157489782, + 'N-O': -2.3357975143561958, + 'N=N': -0.3724056990519406, + 'N=O': -1.012867200400173, + 'O-O': -1.9265283393618704, + 'O-S': -3.290481766296215, + 'O=O': -6.1544835261552135, + 'O=S': -3.712702079003568, + 'S-S': -2.4197555320429056, + 'S=S': -4.631694904246286 + }, + "LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem')": { 'Br-Br': 0.12883478274287885, 'Br-C': -0.150030250962165, @@ -874,6 +915,37 @@ # Melius-type bond additivity correction parameters mbac = { + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',)))": { + 'atom_corr': { + 'Br': -1.150753507340495, + 'C': -0.8040011721434682, + 'Cl': -0.7786714015490848, + 'H': -0.1610651059581168, + 'N': -1.8658882153945768, + 'O': 0.3538423919890405, + 'S': -2.9020771837491823 + }, + 'bond_corr_length': { + 'Br': 1961.0976436215374, + 'C': 202.27005569815617, + 'Cl': 228.4560331625716, + 'H': 0.36610444730409564, + 'N': 53.182965731803016, + 'O': 24.595847582555724, + 'S': 2230.286563373731 + }, + 'bond_corr_neighbor': { + 'Br': -0.22693593653362212, + 'C': 0.011181659018191582, + 'Cl': 0.14404875714141083, + 'H': -0.12731233800275885, + 'N': 0.1825908685494787, + 'O': 0.12616949153596407, + 'S': 0.1161616289037561 + }, + 'mol_corr': -0.4487396083184329 + }, + "LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem')": { 'atom_corr': { 'Br': -1.2994941498489196, diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 7087448e70..a348dcffd7 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.35547833813572 + value: 48.355478338135704 class: ThermoData xyz_dict: coords: @@ -141,13 +141,47 @@ calculated_data: - N - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.47466091406073 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.177339 + - -0.662964 + - 0.0 + - - 0.586291 + - 0.190287 + - 0.0 + - - -0.586291 + - -0.190287 + - 0.0 + - - -1.177339 + - 0.662964 + - 0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.53000981324572 + value: 48.530009813245705 class: ThermoData xyz_dict: coords: @@ -283,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.014065302533155 + value: 45.01406530253314 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index 8ec7a9d534..2f95e4281e 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -247,13 +247,72 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.414694689249835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.185199 + - -0.183037 + - -0.03571 + - - -0.094647 + - 0.464049 + - 0.107624 + - - -1.25709 + - -0.258056 + - -0.098063 + - - 1.405702 + - -0.503143 + - -1.072981 + - - 1.217418 + - -1.080285 + - 0.602389 + - - 1.987779 + - 0.490005 + - 0.298391 + - - -0.120646 + - 1.415988 + - -0.239095 + - - -2.194394 + - 0.29941 + - -0.037681 + - - -1.248994 + - -1.296465 + - 0.245886 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.3836377257739 + value: 40.38363772577389 class: ThermoData xyz_dict: coords: @@ -430,7 +489,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.2933109711443 + value: 34.29331097114429 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index fcb3a96c4a..7c1e834d4c 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -456,6 +456,115 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.512973853633196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.597919 + - -0.518626 + - 0.003943 + - - 1.274217 + - 0.636964 + - 0.424309 + - - 0.00308 + - 0.154721 + - -0.801782 + - - -1.210634 + - 1.079412 + - -0.6355 + - - -2.042472 + - 0.46059 + - 0.509041 + - - -1.567408 + - -1.009008 + - 0.632549 + - - -0.604617 + - -1.227899 + - -0.543645 + - - 2.891085 + - -0.420209 + - -1.052132 + - - 2.320531 + - -1.562383 + - 0.211255 + - - 3.461174 + - -0.258947 + - 0.631813 + - - 0.457183 + - 0.239383 + - -1.801547 + - - -1.781914 + - 1.060854 + - -1.577388 + - - -0.926629 + - 2.126571 + - -0.454094 + - - -3.11906 + - 0.530346 + - 0.295269 + - - -1.873691 + - 1.001929 + - 1.451129 + - - -2.399823 + - -1.727367 + - 0.62073 + - - -1.029412 + - -1.153221 + - 1.580564 + - - -1.162148 + - -1.527928 + - -1.447907 + - - 0.141715 + - -2.013726 + - -0.355418 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -571,7 +680,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.0786573979963348 + value: 3.078657397996334 class: ThermoData xyz_dict: coords: @@ -789,7 +898,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.208548253922292 + value: -15.208548253922288 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index 2fad9b0923..20b5eea9c5 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.623110993742428 + value: -14.623110993742424 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.305587972585206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.831111 + - -0.548555 + - 0.263709 + - - 0.946155 + - 0.434028 + - -0.490203 + - - -0.711244 + - 0.675853 + - 0.217374 + - - -1.465525 + - -0.92847 + - -0.141527 + - - 1.948401 + - -0.243977 + - 1.313931 + - - 2.830188 + - -0.600133 + - -0.19688 + - - 1.410021 + - -1.565227 + - 0.251347 + - - 0.839345 + - 0.142457 + - -1.547956 + - - 1.394132 + - 1.43961 + - -0.484458 + - - -1.450036 + - -1.144031 + - -1.22063 + - - -0.978484 + - -1.749235 + - 0.40468 + - - -2.512064 + - -0.868914 + - 0.187255 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -389,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.08733608223085 + value: -8.087336082230847 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index 0fc5631bf3..f411a57ff7 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -66.51426848592075 + value: -66.51426848592074 class: ThermoData xyz_dict: coords: @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.761891760927476 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.787092 + - 0.677914 + - 0.010149 + - - -0.4806 + - -0.036291 + - -0.317139 + - - -0.470248 + - -1.345966 + - 0.212805 + - - 0.733449 + - 0.68886 + - 0.25092 + - - 2.057115 + - 0.023206 + - -0.103924 + - - -1.921783 + - 0.741628 + - 1.100839 + - - -2.64928 + - 0.135005 + - -0.409597 + - - -1.800618 + - 1.696707 + - -0.405795 + - - -0.36666 + - -0.075043 + - -1.421778 + - - -1.191661 + - -1.840594 + - -0.184341 + - - 0.617474 + - 0.735842 + - 1.3474 + - - 0.718274 + - 1.729268 + - -0.113776 + - - 2.209935 + - 3.3e-05 + - -1.19489 + - - 2.906418 + - 0.561175 + - 0.342401 + - - 2.073688 + - -1.013605 + - 0.259441 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -734,7 +823,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -64.95885804740395 + value: -64.95885804740392 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 51d681a9c4..44935cd743 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.617293316915995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.046735 + - -0.689406 + - 0.070158 + - - 1.301907 + - 0.609393 + - 0.153074 + - - 0.013894 + - 0.83613 + - -0.1281 + - - -1.021382 + - -0.153441 + - -0.583162 + - - -2.164752 + - -0.308774 + - 0.422265 + - - 2.489034 + - -0.945938 + - 1.046442 + - - 1.412091 + - -1.529487 + - -0.242597 + - - 2.883157 + - -0.614346 + - -0.643814 + - - 1.89967 + - 1.467276 + - 0.483419 + - - -0.354703 + - 1.861698 + - 0.001422 + - - -1.436278 + - 0.188753 + - -1.547445 + - - -0.565694 + - -1.135631 + - -0.779876 + - - -2.654323 + - 0.657795 + - 0.620635 + - - -2.932944 + - -1.002829 + - 0.049374 + - - -1.792888 + - -0.695003 + - 1.383545 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index a05c775a2f..fd196ff9d4 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.60485428891931 + value: -22.604854288919302 class: ThermoData xyz_dict: coords: @@ -435,6 +435,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.649139012088378 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.007849 + - -0.62569 + - 0.153018 + - - 1.715055 + - 0.125565 + - 0.449119 + - - 0.852693 + - 0.342466 + - -0.790886 + - - -0.453694 + - 1.090477 + - -0.533905 + - - -1.619901 + - 0.291438 + - 0.612307 + - - -2.076354 + - -1.170633 + - -0.349171 + - - 3.608616 + - -0.766455 + - 1.063747 + - - 3.630004 + - -0.083512 + - -0.577054 + - - 2.80093 + - -1.623269 + - -0.26652 + - - 1.948681 + - 1.10591 + - 0.900359 + - - 1.125117 + - -0.420034 + - 1.203351 + - - 1.425238 + - 0.915249 + - -1.542169 + - - 0.636367 + - -0.630938 + - -1.26542 + - - -0.247768 + - 2.070037 + - -0.073104 + - - -0.978623 + - 1.288907 + - -1.482361 + - - -2.477354 + - -0.88972 + - -1.334803 + - - -1.231632 + - -1.862404 + - -0.480066 + - - -2.864046 + - -1.689817 + - 0.213666 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -753,7 +857,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.15678547423594 + value: -25.15678547423593 class: ThermoData xyz_dict: coords: @@ -857,7 +961,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.22258571396947 + value: -21.222585713969462 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index e5dde0cecd..b41b56fd8f 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.484654733251128 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.36107 + - -0.200671 + - 0.096083 + - - 0.757435 + - 0.653766 + - -0.052388 + - - -0.459321 + - -0.259856 + - 0.025713 + - - -1.780812 + - 0.504905 + - -0.036344 + - - -3.001416 + - -0.406256 + - 0.031995 + - - 2.254189 + - -0.935029 + - -1.030404 + - - 0.745642 + - 1.248945 + - -0.978643 + - - 0.752027 + - 1.372142 + - 0.782641 + - - -0.419359 + - -0.990953 + - -0.801245 + - - -0.408149 + - -0.849413 + - 0.956424 + - - -1.814847 + - 1.100357 + - -0.965277 + - - -1.816542 + - 1.234137 + - 0.791599 + - - -3.009831 + - -0.989384 + - 0.966287 + - - -3.010392 + - -1.122426 + - -0.804846 + - - -3.937338 + - 0.170095 + - -0.011248 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -734,7 +823,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.892702671152442 + value: -18.892702671152435 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 29ae218d03..8902c028c6 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.5373363598832566 + value: 1.5373363598832561 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.896981370793641 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.448386 + - -0.572401 + - -1.4e-05 + - - 0.641352 + - 0.718561 + - -4.1e-05 + - - -0.853656 + - 0.558106 + - -1.0e-06 + - - -1.531539 + - -0.589864 + - 5.4e-05 + - - 1.227797 + - -1.18323 + - -0.889105 + - - 2.526974 + - -0.358593 + - -4.7e-05 + - - 1.227839 + - -1.183167 + - 0.889131 + - - 0.919901 + - 1.333239 + - -0.874731 + - - 0.91994 + - 1.3333 + - 0.874594 + - - -1.420667 + - 1.497299 + - -2.1e-05 + - - -2.624157 + - -0.599197 + - 7.9e-05 + - - -1.031759 + - -1.562608 + - 7.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -537,7 +611,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.3880230685514785 + value: 1.388023068551478 class: ThermoData xyz_dict: coords: @@ -611,7 +685,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.815595913085929 + value: 4.815595913085927 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index 0e44c9333c..6666abae3f 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.301083419407306 + value: 43.30108341940729 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 41.32749813413245 + value: 41.32749813413244 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.116918995780786 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.582007 + - -0.487806 + - -2.0e-06 + - - 0.548439 + - 0.641933 + - -4.7e-05 + - - -0.834616 + - 0.160577 + - -1.0e-06 + - - -1.968833 + - -0.258128 + - 3.7e-05 + - - 1.468017 + - -1.124719 + - 0.888984 + - - 1.46799 + - -1.124814 + - -0.888916 + - - 2.601306 + - -0.07526 + - -4.0e-05 + - - 0.696459 + - 1.288363 + - 0.880638 + - - 0.696433 + - 1.288269 + - -0.880805 + - - -2.978308 + - -0.623964 + - 7.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -401,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.177367159724476 + value: 45.17736715972446 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index cdc195f853..bf7d59580b 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -226,6 +226,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.353639325378383 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.224279 + - -0.16095 + - -0.008631 + - - -0.099929 + - 0.500892 + - 0.093245 + - - -1.168687 + - -0.338738 + - -0.001621 + - - 1.410644 + - -0.581778 + - -1.017107 + - - 1.29746 + - -0.997162 + - 0.705698 + - - 2.030446 + - 0.553616 + - 0.210244 + - - -0.238745 + - 1.524893 + - -0.27904 + - - -1.979673 + - 0.175325 + - 0.033446 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -394,7 +448,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.293703909845417 + value: -13.293703909845414 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index f13087e43c..64665366a3 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -330,6 +330,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.56618870042541 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.065429 + - -5.0e-06 + - 0.024173 + - - -0.623171 + - -1.7e-05 + - -0.032097 + - - 0.172222 + - -1.114708 + - -0.011364 + - - 1.489566 + - -0.711095 + - 0.013167 + - - 1.489568 + - 0.71107 + - 0.012923 + - - 0.172225 + - 1.114679 + - -0.011746 + - - -2.43332 + - 0.000181 + - 1.062601 + - - -2.45759 + - 0.889102 + - -0.487653 + - - -2.457591 + - -0.889295 + - -0.487335 + - - -0.265313 + - -2.111044 + - -0.019769 + - - 2.357225 + - -1.367229 + - 0.019973 + - - 2.357229 + - 1.367204 + - 0.019506 + - - -0.265307 + - 2.111013 + - -0.020492 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 868a791a0a..bbdd016292 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.8174611279979596 + value: 3.8174611279979587 class: ThermoData xyz_dict: coords: @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.577814415861171 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.249355 + - 0.028236 + - 0.041746 + - - 0.75585 + - 0.074213 + - 0.002333 + - - -0.028119 + - 1.158348 + - 0.026234 + - - -1.49069 + - 0.813274 + - -0.091889 + - - -1.506845 + - -0.707588 + - 0.16842 + - - -0.074163 + - -1.184283 + - -0.136208 + - - 2.650324 + - -0.45683 + - -0.863951 + - - 2.686922 + - 1.033812 + - 0.115036 + - - 2.602421 + - -0.566187 + - 0.900692 + - - 0.34182 + - 2.185778 + - 0.077509 + - - -1.864095 + - 1.060152 + - -1.103064 + - - -2.126675 + - 1.369977 + - 0.614999 + - - -2.272095 + - -1.237192 + - -0.417107 + - - -1.729787 + - -0.889611 + - 1.231436 + - - 0.021958 + - -1.582269 + - -1.163831 + - - 0.261695 + - -1.989766 + - 0.537826 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 1a828a7cfd..d92fb77c3c 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.2930347349589 + value: 62.29303473495889 class: ThermoData xyz_dict: coords: @@ -70,7 +70,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.04496940545484 + value: 62.04496940545483 class: ThermoData xyz_dict: coords: @@ -124,7 +124,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.021748346744374 + value: 61.02174834674436 class: ThermoData xyz_dict: coords: @@ -226,6 +226,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.2810224125095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.271842 + - -0.076976 + - 5.8e-05 + - - -0.124924 + - 0.380667 + - 0.000194 + - - -1.346698 + - -0.101875 + - -3.0e-05 + - - 1.810331 + - 0.288942 + - 0.88818 + - - 1.327055 + - -1.182261 + - -0.000366 + - - 1.810381 + - 0.289624 + - -0.887752 + - - -1.534097 + - -1.188051 + - -0.000454 + - - -2.230559 + - 0.545787 + - 0.000193 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index 7f69823b15..9ddf82f409 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.507485560668414 + value: -24.507485560668407 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.740956578675974 + value: -25.740956578675966 class: ThermoData xyz_dict: coords: @@ -435,6 +435,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.599761077660958 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.713936 + - -0.148422 + - -0.012749 + - - 2.366413 + - 0.562511 + - 0.04051 + - - 1.176535 + - -0.392211 + - -0.026037 + - - -0.174306 + - 0.317882 + - 0.031342 + - - -1.3523 + - -0.645298 + - -0.046133 + - - -2.989854 + - 0.143379 + - 0.095806 + - - 4.549343 + - 0.565576 + - 0.037221 + - - 3.825574 + - -0.852724 + - 0.826885 + - - 3.822827 + - -0.725727 + - -0.944649 + - - 2.295942 + - 1.285964 + - -0.790237 + - - 2.298439 + - 1.159755 + - 0.966176 + - - 1.244313 + - -1.117383 + - 0.804931 + - - 1.240044 + - -0.989577 + - -0.953519 + - - -0.242968 + - 1.04397 + - -0.797896 + - - -0.251747 + - 0.907412 + - 0.960048 + - - -1.319296 + - -1.360006 + - 0.791375 + - - -1.313951 + - -1.242634 + - -0.970252 + - - -2.909344 + - 0.87906 + - -1.03201 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 9c4ed3ea0b..153c925c0b 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -69.84410146579754 + value: -69.84410146579752 class: ThermoData xyz_dict: coords: @@ -435,6 +435,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.54108484778133 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.93767 + - -0.51319 + - -0.101972 + - - 1.783897 + - 0.411599 + - 0.269536 + - - 0.43034 + - -0.081313 + - -0.234557 + - - -0.72773 + - 0.841241 + - 0.133341 + - - -2.082879 + - 0.324892 + - -0.315307 + - - -2.342245 + - -0.894458 + - 0.33637 + - - 3.898538 + - -0.137168 + - 0.280155 + - - 3.029374 + - -0.615229 + - -1.195148 + - - 2.784241 + - -1.522682 + - 0.311288 + - - 1.740084 + - 0.525232 + - 1.366735 + - - 1.976774 + - 1.422988 + - -0.129863 + - - 0.468835 + - -0.197217 + - -1.333371 + - - 0.223879 + - -1.084984 + - 0.171518 + - - -0.570767 + - 1.840607 + - -0.307895 + - - -0.755907 + - 0.981776 + - 1.227623 + - - -2.078098 + - 0.199193 + - -1.417594 + - - -2.858696 + - 1.080108 + - -0.079354 + - - -3.160472 + - -1.260065 + - -0.00735 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index 6628e30da1..dc8938f781 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -309,13 +309,87 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.406163296695997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.412508 + - -0.073956 + - -0.009518 + - - 1.003918 + - 0.506296 + - 0.073431 + - - -0.075629 + - -0.560043 + - -0.075102 + - - -1.783061 + - 0.057128 + - 0.08835 + - - 3.173267 + - 0.713404 + - 0.09547 + - - 2.586461 + - -0.814608 + - 0.786997 + - - 2.583473 + - -0.577049 + - -0.974421 + - - 0.867912 + - 1.268898 + - -0.712324 + - - 0.860393 + - 1.027831 + - 1.033365 + - - 0.019936 + - -1.315662 + - 0.720912 + - - 0.028667 + - -1.096623 + - -1.031129 + - - -1.77022 + - 0.850257 + - -1.002649 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.271886690185001 + value: -11.271886690184997 class: ThermoData xyz_dict: coords: @@ -611,7 +685,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.675362833102492 + value: -14.675362833102488 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index 3ca0272ccc..c9e6339e8a 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.03388890662322 + value: -58.033888906623204 class: ThermoData xyz_dict: coords: @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.79286690363846 + value: -59.79286690363845 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.388139008066176 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.533575 + - -0.520876 + - -0.124536 + - - 0.633422 + - 0.640177 + - 0.282125 + - - -0.772643 + - 0.537206 + - -0.283082 + - - -1.376728 + - -0.631667 + - 0.21386 + - - 1.660635 + - -0.56017 + - -1.218545 + - - 2.532706 + - -0.429804 + - 0.326477 + - - 1.095543 + - -1.476303 + - 0.196901 + - - 1.068582 + - 1.598218 + - -0.047739 + - - 0.559217 + - 0.690176 + - 1.381213 + - - -0.718953 + - 0.522801 + - -1.391436 + - - -1.348568 + - 1.440491 + - 0.000886 + - - -2.233332 + - -0.738587 + - -0.205767 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index 3858d6d3bd..e00439e5e8 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 65.89051711698957 + value: 65.89051711698954 class: ThermoData xyz_dict: coords: @@ -70,7 +70,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 65.60032326085668 + value: 65.60032326085665 class: ThermoData xyz_dict: coords: @@ -226,13 +226,67 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.7961143293684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.192309 + - -0.153519 + - 0.0 + - - -0.21291 + - 0.382806 + - -1.0e-06 + - - -1.317855 + - -0.329624 + - 1.0e-06 + - - 1.742383 + - 0.20133 + - 0.88589 + - - 1.742381 + - 0.201325 + - -0.885894 + - - 1.203077 + - -1.251753 + - 3.0e-06 + - - -0.310115 + - 1.483121 + - -3.0e-06 + - - -2.390189 + - -0.132472 + - 1.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 69.98577860780075 + value: 69.98577860780073 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index 204606c8ed..0b1b039eca 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -183,6 +183,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.15523591758445 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.125723 + - -0.000112 + - 0.000306 + - - 0.343046 + - 7.0e-06 + - -1.5e-05 + - - 1.589889 + - 0.000167 + - -0.000341 + - - -1.561089 + - -0.144094 + - 1.011614 + - - -1.56141 + - 0.94759 + - -0.38056 + - - -1.561369 + - -0.803891 + - -0.629916 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -277,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 69.60621558626626 + value: 69.60621558626625 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index 2a748b6a45..a3acd13be3 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -184,6 +184,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.10129049818846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.125291 + - -0.065533 + - 0.000323 + - - -0.334703 + - 0.008033 + - -0.000149 + - - -1.546128 + - 0.069043 + - -0.000548 + - - 1.538814 + - 0.441946 + - 0.883964 + - - 1.460713 + - -1.112728 + - 0.015655 + - - 1.538054 + - 0.415593 + - -0.898289 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index 809ce9a23e..b186c24a93 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.173663211589016 + value: -32.173663211589 class: ThermoData xyz_dict: coords: @@ -225,6 +225,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.78896678438066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2e-05 + - 1.728949 + - -0.144492 + - - -7.0e-06 + - 0.329943 + - 0.426801 + - - 1.472282 + - -0.561718 + - -0.068759 + - - -1.472203 + - -0.56176 + - -0.068957 + - - -0.895321 + - 2.268252 + - 0.195577 + - - 0.895282 + - 2.268278 + - 0.195702 + - - 8.9e-05 + - 1.692837 + - -1.242426 + - - -8.0e-05 + - 0.328671 + - 1.522392 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -285,7 +339,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.629233197557017 + value: -27.62923319755701 class: ThermoData xyz_dict: coords: @@ -393,7 +447,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.32001870242852 + value: -32.32001870242851 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 2f8a19cd70..2c6cb0c8ce 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -183,6 +183,50 @@ calculated_data: - Cl - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.784354254029726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -1.744319 + - 0.0 + - - -2.0e-06 + - -0.414817 + - 0.0 + - - -1.456076 + - 0.523331 + - 0.0 + - - 1.456081 + - 0.523316 + - 0.0 + - - 0.941812 + - -2.293408 + - 0.0 + - - -0.941835 + - -2.293398 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -277,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.9831069638061454 + value: 2.9831069638061445 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index e3170dce2f..33fb5f14ee 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -118.96141795604906 + value: -118.96141795604903 class: ThermoData xyz_dict: coords: @@ -225,13 +225,67 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -115.89470566288857 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.365269 + - 1.0e-06 + - 0.089682 + - - 0.072991 + - 5.0e-06 + - -0.350714 + - - 0.71093 + - -1.093085 + - 0.134233 + - - 0.710992 + - 1.092961 + - 0.134454 + - - -1.407926 + - -0.000107 + - 1.187671 + - - -1.876472 + - -0.894261 + - -0.290728 + - - -1.876422 + - 0.894368 + - -0.29055 + - - 0.193532 + - 0.000112 + - -1.448136 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -116.10858419800626 + value: -116.10858419800623 class: ThermoData xyz_dict: coords: @@ -447,7 +501,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -121.2016879850756 + value: -121.20168798507557 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index fc5b6cce0f..7a7095f011 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.98888835887477 + value: -83.98888835887475 class: ThermoData xyz_dict: coords: @@ -183,6 +183,50 @@ calculated_data: - F - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.72041474984998 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.379516 + - - 0.0 + - 0.0 + - 0.056603 + - - 1.073919 + - 0.0 + - -0.695446 + - - -1.073919 + - 0.0 + - -0.695446 + - - 0.945469 + - 0.0 + - 1.917947 + - - -0.945469 + - 0.0 + - 1.917947 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index a4cbeb5dd9..0a0abfc21f 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.74668937722917 + value: -90.74668937722915 class: ThermoData xyz_dict: coords: @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.50102646973984 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.541949 + - 1.806348 + - 0.00368 + - - 0.00714 + - 0.408763 + - 0.241861 + - - -1.312026 + - 0.381832 + - -0.161693 + - - -1.979592 + - -0.822064 + - 0.10204 + - - 0.72396 + - -0.554924 + - -0.489496 + - - 1.865744 + - -1.055205 + - 0.134991 + - - -0.034393 + - 2.53982 + - 0.583706 + - - 0.45314 + - 2.043735 + - -1.065476 + - - 1.598457 + - 1.87489 + - 0.29934 + - - 0.078831 + - 0.14249 + - 1.325319 + - - -3.02427 + - -0.69354 + - -0.209202 + - - -1.959355 + - -1.065597 + - 1.182431 + - - -1.536576 + - -1.664161 + - -0.453571 + - - 2.283078 + - -1.838962 + - -0.511179 + - - 2.644482 + - -0.282806 + - 0.283538 + - - 1.636086 + - -1.500896 + - 1.123146 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 57972f3c44..536b1baf5f 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.79348878081356 + value: -33.79348878081355 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.515933743060714 + value: -34.5159337430607 class: ThermoData xyz_dict: coords: @@ -225,13 +225,67 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.052344949707155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.002173 + - 0.003036 + - 1.761007 + - - -0.000287 + - 0.000475 + - 0.245919 + - - -0.963733 + - 1.376518 + - -0.371304 + - - 1.675099 + - 0.146029 + - -0.365797 + - - -0.710047 + - -1.524045 + - -0.365992 + - - -1.034087 + - -0.085634 + - 2.125888 + - - 0.435803 + - 0.94157 + - 2.125921 + - - 0.590428 + - -0.845001 + - 2.129146 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.042695096642216 + value: -30.04269509664221 class: ThermoData xyz_dict: coords: @@ -339,7 +393,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.751218776681085 + value: -33.75121877668107 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index e50ef0da6e..8ab05f96b9 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.02578381232967 + value: 42.02578381232966 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.16324201462371 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.944975 + - -0.213436 + - -0.000201 + - - 0.694915 + - 0.174176 + - 9.5e-05 + - - -0.558197 + - 0.55631 + - 0.000387 + - - -1.745164 + - -0.368481 + - 1.0e-06 + - - 2.48708 + - -0.379529 + - -0.936608 + - - 2.487225 + - -0.380489 + - 0.935952 + - - -0.760681 + - 1.635052 + - 0.000955 + - - -1.433106 + - -1.421703 + - -0.000558 + - - -2.375318 + - -0.193903 + - 0.886418 + - - -2.375444 + - -0.192999 + - -0.886148 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index 0e25e5e0cf..32b962e3ef 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -435,13 +435,117 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.807685853310428 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.532282 + - 0.081502 + - -0.24015 + - - 1.23294 + - 0.706763 + - 0.253553 + - - -0.03334 + - -0.018975 + - -0.220985 + - - -0.115841 + - -1.42432 + - 0.161961 + - - -1.304659 + - 0.690856 + - 0.270817 + - - -2.550901 + - 0.112953 + - -0.188026 + - - 2.640082 + - -0.954026 + - 0.118403 + - - 3.409547 + - 0.643479 + - 0.112183 + - - 2.569566 + - 0.058846 + - -1.341253 + - - 1.18212 + - 1.759099 + - -0.074104 + - - 1.228813 + - 0.732562 + - 1.358928 + - - -0.050514 + - 0.006877 + - -1.327351 + - - 0.0637 + - -1.530366 + - 1.160383 + - - 0.57475 + - -1.989533 + - -0.324432 + - - -1.265429 + - 1.753846 + - -0.019134 + - - -1.294598 + - 0.68084 + - 1.377506 + - - -2.482836 + - -0.897337 + - -0.059553 + - - -2.639223 + - 0.250825 + - -1.193714 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.766437138873345 + value: -7.766437138873343 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index 0e8d2575bb..85de1044b1 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.30910075175129 + value: -12.309100751751286 class: ThermoData xyz_dict: coords: @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.524590368442364 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.766542 + - -0.715663 + - 0.011942 + - - -0.483047 + - 0.036317 + - -0.316857 + - - -0.527363 + - 1.379757 + - 0.233208 + - - 0.742597 + - -0.671686 + - 0.259782 + - - 1.960231 + - 0.041316 + - -0.095899 + - - -1.903155 + - -0.771916 + - 1.102854 + - - -1.751693 + - -1.736923 + - -0.399722 + - - -2.641957 + - -0.197182 + - -0.408591 + - - -0.36125 + - 0.028654 + - -1.425717 + - - -1.172092 + - 1.966229 + - -0.291283 + - - 0.403588 + - 1.786707 + - 0.143308 + - - 0.646444 + - -0.66425 + - 1.358098 + - - 0.729681 + - -1.73304 + - -0.062273 + - - 2.20513 + - -0.130391 + - -1.069105 + - - 2.747829 + - -0.27137 + - 0.464867 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index cfb3004d5d..5762046f8b 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.092404063399606 + value: -32.09240406339959 class: ThermoData xyz_dict: coords: @@ -225,13 +225,67 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.917048182528863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.494338 + - -0.573766 + - 5.1e-05 + - - -2.168041 + - 0.070626 + - 5.1e-05 + - - 0.494338 + - 0.573766 + - 5.1e-05 + - - 2.168041 + - -0.070626 + - 5.1e-05 + - - -0.374495 + - -1.199146 + - 0.893673 + - - -0.374495 + - -1.199146 + - -0.89357 + - - 0.374495 + - 1.199146 + - -0.89357 + - - 0.374495 + - 1.199146 + - 0.893673 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.863986265408283 + value: -28.863986265408276 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 6bc49a7c43..5429a5d3f8 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.6985471285749663 + value: 2.6985471285749654 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.7085942054539612 + value: 0.708594205453961 class: ThermoData xyz_dict: coords: @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.7707801108291319 + value: 0.7707801108291317 class: ThermoData xyz_dict: coords: @@ -141,6 +141,40 @@ calculated_data: - C - C - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.089376911175053 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 7.0e-06 + - 1.875958 + - - 0.0 + - 2.0e-06 + - 0.596682 + - - 0.0 + - -2.0e-06 + - -0.596682 + - - 0.0 + - -7.0e-06 + - -1.875958 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index cbd67954bd..e4eeaa60a3 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -225,6 +225,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -102.44964980662897 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.686294 + - -0.308828 + - 0.4968 + - - 1.438648 + - 0.162334 + - -0.546558 + - - -0.686294 + - 0.308828 + - 0.4968 + - - -1.438648 + - -0.162334 + - -0.546558 + - - 0.604538 + - -1.405094 + - 0.411782 + - - 1.194176 + - -0.062653 + - 1.44527 + - - -0.604538 + - 1.405094 + - 0.411782 + - - -1.194176 + - 0.062653 + - 1.44527 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -393,7 +447,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -110.08583885886328 + value: -110.08583885886326 class: ThermoData xyz_dict: coords: @@ -447,7 +501,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.2219565500057 + value: -108.22195655000567 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index 221d15ab66..aba8f90b42 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -77.01880745459584 + value: -77.01880745459582 class: ThermoData xyz_dict: coords: @@ -305,7 +305,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -80.70314994441051 + value: -80.70314994441048 class: ThermoData xyz_dict: coords: @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.51460452437256 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.962568 + - -0.112877 + - 0.00027 + - - 1.71205 + - 0.501531 + - 0.000225 + - - 0.644603 + - -0.397534 + - 0.000286 + - - -0.64462 + - 0.397515 + - 0.000236 + - - -1.712067 + - -0.501551 + - 0.000289 + - - -2.962585 + - 0.112857 + - 0.000257 + - - 3.11152 + - -0.748586 + - -0.894976 + - - 3.11152 + - -0.748452 + - 0.895612 + - - 3.727811 + - 0.67505 + - 0.000211 + - - 0.668487 + - -1.056569 + - 0.891957 + - - 0.668483 + - -1.056686 + - -0.891298 + - - -0.6685 + - 1.056554 + - -0.891431 + - - -0.668503 + - 1.056662 + - 0.891824 + - - -3.727828 + - -0.67507 + - 0.000301 + - - -3.111536 + - 0.748548 + - 0.895516 + - - -3.111538 + - 0.74845 + - -0.895072 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index 8add27b63a..ac7e1e6014 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.7684357654963736 + value: -2.7684357654963727 class: ThermoData xyz_dict: coords: @@ -209,7 +209,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.228100607293254 + value: -4.2281006072932525 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.9405439586389652 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.768571 + - -0.454454 + - 0.09224 + - - 0.679256 + - 0.939151 + - -0.345441 + - - -0.679216 + - 0.939068 + - 0.345321 + - - -1.768402 + - -0.454612 + - -0.092443 + - - 1.105277 + - -1.390655 + - -0.616654 + - - 1.238695 + - 1.838833 + - -0.044714 + - - 0.561306 + - 0.977364 + - -1.438079 + - - -0.561269 + - 0.977226 + - 1.437962 + - - -1.238738 + - 1.838715 + - 0.044648 + - - -1.105032 + - -1.390792 + - 0.616407 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index 8f9ae63f5c..6967077b0d 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -1,12 +1,11 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 - 1 C u0 p0 c0 {2,D} {5,S} {6,S} + 1 C u0 p0 c0 {2,D} {4,S} {5,S} 2 C u0 p0 c0 {1,D} {3,D} - 3 C u0 p1 c-1 {2,D} {4,S} - 4 H u0 p0 c0 {3,S} + 3 C u0 p1 c-1 {2,D} {6,S} + 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} - 6 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {3,S} calculated_data: ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) : class: CalculatedDataEntry @@ -184,6 +183,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.38502841738402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.233262 + - 0.022554 + - 0.0 + - - 0.119511 + - -0.008066 + - 0.0 + - - 1.396375 + - -0.160333 + - 0.0 + - - -1.81214 + - 0.026535 + - -0.933757 + - - -1.81214 + - 0.026535 + - 0.933757 + - - 2.02145 + - 0.752167 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -420,7 +463,7 @@ label: 1,2-Propadienyl anion molecular_weight: class: ScalarQuantity units: amu - value: 39.05592032242566 + value: 39.05592359170969 multiplicity: 1 reference_data: ATcT: @@ -433,5 +476,5 @@ reference_data: units: kJ/mol value: 262.44 class: ThermoData -smiles: C=C=[CH-] +smiles: '[C-]=C=C' symmetry_number: 2.0 diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index ee273fe31a..1322b265b7 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -351,6 +351,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 87.76075823818846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.331296 + - -2.1e-05 + - 5.0e-06 + - - 1.699969 + - -1.2e-05 + - 2.0e-06 + - - 0.733798 + - 1.465227 + - 2.0e-06 + - - -0.846333 + - 0.701112 + - -1.0e-06 + - - -2.052814 + - 1.405495 + - -3.0e-06 + - - -3.251043 + - 0.699098 + - -5.0e-06 + - - -3.251051 + - -0.699064 + - -5.0e-06 + - - -2.05283 + - -1.405475 + - -4.0e-06 + - - -0.846341 + - -0.701106 + - -2.0e-06 + - - 0.733781 + - -1.465239 + - 0.0 + - - -2.052037 + - 2.497253 + - -2.0e-06 + - - -4.196593 + - 1.244286 + - -6.0e-06 + - - -4.196607 + - -1.244241 + - -7.0e-06 + - - -2.052066 + - -2.497233 + - -5.0e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -441,7 +525,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.92183702254745 + value: 83.92183702254742 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index 02da64b1c0..b7aad238b8 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -209,7 +209,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.33821131492045 + value: 28.338211314920443 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.30089520527617 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.846726 + - -0.113646 + - 0.0 + - - 0.611888 + - 0.400609 + - 0.0 + - - -0.61189 + - -0.400621 + - 0.0 + - - -1.846727 + - 0.113633 + - 0.0 + - - 2.732274 + - 0.525571 + - 0.0 + - - 2.01204 + - -1.195513 + - 0.0 + - - 0.48172 + - 1.489317 + - 0.0 + - - -0.481722 + - -1.489329 + - 0.0 + - - -2.732276 + - -0.525583 + - 0.0 + - - -2.012042 + - 1.1955 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index b6927da263..7634e95565 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 111.50385070031072 + value: 111.50385070031071 class: ThermoData xyz_dict: coords: @@ -183,6 +183,50 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 123.0659641294348 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.0e-06 + - 1.902798 + - - 0.0 + - -1.6e-05 + - 0.69083 + - - 0.0 + - -1.1e-05 + - -0.69083 + - - 0.0 + - 1.5e-05 + - -1.902798 + - - 0.0 + - 2.3e-05 + - 2.977104 + - - 0.0 + - 4.7e-05 + - -2.977104 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -233,7 +277,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 123.03359748735323 + value: 123.0335974873532 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index fc72143e63..2fd4dbdf20 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.392760537281543 + value: 28.392760537281536 class: ThermoData xyz_dict: coords: @@ -267,13 +267,77 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.06762365050018 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.318522 + - 4.7e-05 + - -2.2e-05 + - - 0.69014 + - 1.4e-05 + - -5.0e-06 + - - -0.272456 + - 1.471695 + - 0.070136 + - - -1.876858 + - 0.696394 + - -0.304865 + - - -1.876822 + - -0.69647 + - 0.304909 + - - -0.272397 + - -1.471706 + - -0.070127 + - - -2.670622 + - 1.324755 + - 0.12398 + - - -2.007133 + - 0.655789 + - -1.396682 + - - -2.670571 + - -1.324864 + - -0.123918 + - - -2.007075 + - -0.655871 + - 1.396729 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.37087687704721 + value: 40.3708768770472 class: ThermoData xyz_dict: coords: @@ -337,7 +401,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 41.221242651730726 + value: 41.22124265173072 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index d598c2b794..412cd7e582 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -330,6 +330,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.587506755534089 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.954437 + - -0.676234 + - 0.173282 + - - -1.010875 + - 0.526847 + - -0.824204 + - - -0.001254 + - 1.36908 + - -0.05149 + - - 1.014944 + - 0.583382 + - 0.772774 + - - 2.03441 + - -0.595425 + - -0.178475 + - - -2.513331 + - 0.213811 + - 1.019524 + - - -0.488425 + - -0.090894 + - -1.57075 + - - -1.709637 + - 1.173209 + - -1.374072 + - - -0.537755 + - 2.053929 + - 0.629166 + - - 0.530443 + - 2.004736 + - -0.779498 + - - 0.517532 + - 0.033218 + - 1.583798 + - - 1.730902 + - 1.275072 + - 1.23966 + - - 1.119972 + - -1.586027 + - -0.227406 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index c3f970b776..6a20161ac3 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.12465433339836 + value: 58.12465433339835 class: ThermoData xyz_dict: coords: @@ -246,6 +246,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.40275087625253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.223922 + - 0.603308 + - 0.0 + - - 0.08469 + - 1.289371 + - 0.0 + - - -1.134481 + - 0.758186 + - 0.0 + - - -1.158993 + - -0.571445 + - 0.0 + - - -0.089416 + - -1.36173 + - 0.0 + - - 1.074328 + - -0.718112 + - 0.0 + - - 0.156514 + - 2.383238 + - 0.0 + - - -2.142237 + - -1.056159 + - 0.0 + - - 1.985725 + - -1.327257 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index bdccb1751d..49780afe80 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -309,13 +309,87 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -102.16086844438665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.247108 + - -1.307785 + - 0.250899 + - - -1.003315 + - -0.862828 + - -0.178151 + - - -1.255935 + - 0.440033 + - 0.25116 + - - -0.245535 + - 1.300292 + - -0.178504 + - - 1.009254 + - 0.867769 + - 0.250534 + - - 1.248979 + - -0.437562 + - -0.178688 + - - -1.765527 + - -1.518435 + - 0.25868 + - - -1.054772 + - -0.906904 + - -1.291122 + - - -0.25835 + - 1.366556 + - -1.291488 + - - -0.431942 + - 2.28833 + - 0.258121 + - - 1.312519 + - -0.460011 + - -1.291686 + - - 2.197974 + - -0.769967 + - 0.257793 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -97.12025196045674 + value: -97.12025196045671 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index b65d07cd1e..218685d551 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.549142888562969 + value: -10.549142888562965 class: ThermoData xyz_dict: coords: @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.536193251870291 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.485486 + - 0.534825 + - 0.284249 + - - -1.219105 + - 0.137025 + - -0.969958 + - - -0.355944 + - -1.086009 + - -0.672481 + - - 0.355696 + - -1.081097 + - 0.680144 + - - 1.218862 + - 0.144069 + - 0.968718 + - - 2.485068 + - 0.532865 + - -0.288464 + - - -3.156881 + - -0.633227 + - 0.209607 + - - -1.70477 + - 0.029709 + - -1.950491 + - - -0.598143 + - 1.044235 + - -1.030464 + - - 0.392498 + - -1.159341 + - -1.479022 + - - -0.976835 + - -1.995334 + - -0.739638 + - - 0.97661 + - -1.989899 + - 0.753879 + - - -0.392712 + - -1.148609 + - 1.487218 + - - 0.597888 + - 1.05168 + - 1.02277 + - - 1.704637 + - 0.04381 + - 1.949944 + - - 3.1562 + - -0.634772 + - -0.205847 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index 1660388b26..e32f7da0a8 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.91774027327868 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.709044 + - 2.0e-06 + - 0.0 + - - 1.375135 + - 1.0e-06 + - 0.0 + - - 0.696609 + - 1.213364 + - 0.0 + - - -0.696611 + - 1.213363 + - 0.0 + - - -1.375135 + - -1.0e-06 + - 0.0 + - - -2.709044 + - -2.0e-06 + - 0.0 + - - -0.696609 + - -1.213364 + - 0.0 + - - 0.696611 + - -1.213363 + - 0.0 + - - 1.26322 + - 2.145568 + - 0.0 + - - -1.263224 + - 2.145566 + - 0.0 + - - -1.26322 + - -2.145568 + - 0.0 + - - 1.263224 + - -2.145566 + - 0.0 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -389,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.18599772065511 + value: -58.185997720655095 class: ThermoData xyz_dict: coords: @@ -463,7 +537,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -69.030605355313 + value: -69.03060535531297 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index a57e437930..53c891d90e 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -351,13 +351,97 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.1374788331264 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.00052 + - -1.372722 + - -0.279206 + - - -1.160869 + - -0.736152 + - 0.193638 + - - -1.161434 + - 0.73527 + - -0.193626 + - - -0.000523 + - 1.372723 + - 0.279206 + - - 1.160866 + - 0.736152 + - -0.193638 + - - 1.161431 + - -0.73527 + - 0.193625 + - - -1.224277 + - -0.822533 + - 1.297665 + - - -2.024454 + - -1.256987 + - -0.24481 + - - -1.22492 + - 0.821604 + - -1.297652 + - - -2.025409 + - 1.255447 + - 0.244834 + - - 1.224274 + - 0.822533 + - -1.297665 + - - 2.024451 + - 1.256987 + - 0.24481 + - - 1.224917 + - -0.821604 + - 1.297652 + - - 2.025406 + - -1.255447 + - -0.244834 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.43077007321459 + value: -65.43077007321456 class: ThermoData xyz_dict: coords: @@ -525,7 +609,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -73.18418332857084 + value: -73.18418332857081 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index bfbae7af43..5583030aeb 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.88937963865289 + value: 21.889379638652883 class: ThermoData xyz_dict: coords: @@ -393,13 +393,107 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.55155548092603 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.863874 + - -0.604676 + - -0.013386 + - - 1.928289 + - 0.334832 + - 0.119654 + - - 0.569448 + - 0.302184 + - -0.51625 + - - -0.569447 + - 0.302104 + - 0.516303 + - - -1.928288 + - 0.334862 + - -0.119596 + - - -2.863877 + - -0.604662 + - 0.013292 + - - 2.695602 + - -1.493371 + - -0.630412 + - - 3.833266 + - -0.521182 + - 0.484205 + - - 2.13988 + - 1.20713 + - 0.752073 + - - 0.454444 + - 1.184755 + - -1.17124 + - - 0.476683 + - -0.583958 + - -1.164879 + - - -0.476687 + - -0.584143 + - 1.164789 + - - -0.454438 + - 1.184568 + - 1.171435 + - - -2.139874 + - 1.207263 + - -0.751874 + - - -3.833269 + - -0.521083 + - -0.484285 + - - -2.695611 + - -1.493458 + - 0.630175 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.99549688830745 + value: 33.995496888307436 class: ThermoData xyz_dict: coords: @@ -775,7 +869,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.79067269957973 + value: 29.790672699579723 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index dcc7cc01cb..cc83dd016e 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 50.28364867458245 + value: 50.28364867458244 class: ThermoData xyz_dict: coords: @@ -225,6 +225,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.52098648759538 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.435101 + - -1.098121 + - 0.0 + - - -1.115847 + - 0.031031 + - 0.0 + - - -0.356247 + - 1.156666 + - 0.0 + - - 0.868226 + - 0.681749 + - 0.0 + - - 0.831779 + - -0.665695 + - 0.0 + - - -2.204661 + - 0.043198 + - 0.0 + - - 1.79362 + - 1.255881 + - 0.0 + - - 1.598706 + - -1.326462 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -339,7 +393,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.291954742131516 + value: 44.2919547421315 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index 405e63b649..0db20501f0 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.209545074549816 + value: 36.2095450745498 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.89141164087095 + value: 32.89141164087094 class: ThermoData xyz_dict: coords: @@ -246,6 +246,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.13514777913161 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.995618 + - 0.516559 + - 0.0 + - - -0.104334 + - 1.224652 + - 0.0 + - - -1.126243 + - 0.313249 + - 0.0 + - - -0.630142 + - -0.9668 + - 0.0 + - - 0.734917 + - -0.819602 + - 0.0 + - - 2.011715 + - 0.910213 + - 0.0 + - - -2.170196 + - 0.622288 + - 0.0 + - - -1.112278 + - -1.940175 + - 0.0 + - - 1.417823 + - -1.564601 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -488,7 +547,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.45862624181458 + value: 32.458626241814564 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index e7aa7607d4..555dd5c73e 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -246,13 +246,72 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.01098938878167 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.999663 + - 0.413101 + - 0.0 + - - -0.076989 + - 1.196818 + - 0.0 + - - -1.102177 + - 0.357759 + - 0.0 + - - -0.674309 + - -0.990843 + - 0.0 + - - 0.703172 + - -0.908202 + - 0.0 + - - 1.918799 + - 0.835022 + - 0.0 + - - -2.120096 + - 0.744805 + - 0.0 + - - -1.282279 + - -1.891292 + - 0.0 + - - 1.477652 + - -1.67129 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.995011627810456 + value: 53.99501162781044 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index b3203f91f8..62dc25437f 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.354209590992939 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.950373 + - -1.506033 + - 0.278292 + - - -0.717302 + - -0.136639 + - -0.350559 + - - -1.910032 + - 0.793916 + - -0.148455 + - - 0.759738 + - 0.711261 + - 0.325726 + - - 2.084238 + - -0.354519 + - -0.288076 + - - -0.100488 + - -2.184772 + - 0.115315 + - - -1.107715 + - -1.411153 + - 1.363736 + - - -1.841885 + - -1.982148 + - -0.161265 + - - -0.542502 + - -0.257598 + - -1.433449 + - - -2.090473 + - 0.973383 + - 0.923475 + - - -1.747602 + - 1.765894 + - -0.636214 + - - -2.820023 + - 0.341864 + - -0.572013 + - - 3.032343 + - 0.135428 + - -0.027346 + - - 2.070573 + - -1.350341 + - 0.178165 + - - 2.036152 + - -0.459881 + - -1.382432 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index 46f632a5ba..4439842c4c 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.9747095655133 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.066728 + - -0.126405 + - 0.010109 + - - -0.508951 + - 0.99017 + - -0.283781 + - - -1.743199 + - 0.37427 + - 0.350663 + - - -2.098737 + - -0.85111 + - -0.209831 + - - -0.622006 + - 1.072167 + - -1.371908 + - - -0.278013 + - 1.973998 + - 0.143556 + - - -2.58307 + - 1.066244 + - 0.173463 + - - -1.598968 + - 0.312407 + - 1.447123 + - - -1.359628 + - -1.45749 + - -0.083552 + isotopes: + - 79 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Br + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index d020b8d3cc..0716853118 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.409799539703883 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.231349 + - 1.554465 + - 0.010365 + - - 0.244624 + - 0.442653 + - 0.350519 + - - 0.964423 + - -1.216857 + - 0.026176 + - - -1.113647 + - 0.647988 + - -0.327125 + - - -2.204588 + - -0.320982 + - 0.108436 + - - 2.192989 + - 1.404749 + - 0.520145 + - - 1.422679 + - 1.58771 + - -1.074471 + - - 0.826183 + - 2.534844 + - 0.308369 + - - 0.092069 + - 0.422429 + - 1.443411 + - - 1.126831 + - -1.047502 + - -1.303691 + - - -0.972865 + - 0.5938 + - -1.421518 + - - -1.434831 + - 1.683236 + - -0.116215 + - - -2.391033 + - -0.245281 + - 1.191596 + - - -1.917964 + - -1.360043 + - -0.108963 + - - -3.150795 + - -0.107677 + - -0.410093 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -467,7 +556,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.630349399469885 + value: -13.630349399469882 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 6e5b35957b..9492e4ec18 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -267,13 +267,77 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.47224600066846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.065879 + - -0.000416 + - -0.000269 + - - 0.604785 + - -0.000148 + - -0.000324 + - - -0.604691 + - 9.3e-05 + - -0.000292 + - - -2.065786 + - 0.000417 + - -0.000176 + - - 2.461741 + - 0.881233 + - -0.526675 + - - 2.461426 + - -0.897254 + - -0.500605 + - - 2.461487 + - 0.014565 + - 1.026566 + - - -2.461313 + - 0.869323 + - -0.547606 + - - -2.461348 + - 0.040239 + - 1.026014 + - - -2.461722 + - -0.908028 + - -0.478793 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.89317379747558 + value: 44.89317379747557 class: ThermoData xyz_dict: coords: @@ -529,7 +593,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.65301709724284 + value: 42.653017097242824 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 38ebeb50ee..89c704fee9 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 129.6281898558458 + value: 129.62818985584573 class: ThermoData xyz_dict: coords: @@ -183,6 +183,50 @@ calculated_data: - C - C - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 142.78378759294674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.6e-05 + - 0.000131 + - 3.146197 + - - -7.0e-06 + - -9.0e-06 + - 1.987289 + - - -4.1e-05 + - -0.000109 + - 0.606289 + - - -4.1e-05 + - -0.000111 + - -0.606289 + - - -5.0e-06 + - -2.6e-05 + - -1.987289 + - - 4.0e-05 + - 8.6e-05 + - -3.146197 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -277,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 138.73656300951467 + value: 138.7365630095146 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 48cc8577c3..a23d6144f0 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.92997450903748 + value: -39.929974509037464 class: ThermoData xyz_dict: coords: @@ -351,6 +351,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.826015713587545 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.345839 + - 1.443581 + - -0.014542 + - - 0.272341 + - 0.438339 + - 0.360844 + - - 0.85958 + - -1.234068 + - -0.05151 + - - -1.066454 + - 0.705483 + - -0.315683 + - - -2.196487 + - -0.220762 + - 0.113112 + - - 1.513898 + - 1.44503 + - -1.101802 + - - 2.297351 + - 1.21241 + - 0.483107 + - - 1.030862 + - 2.45422 + - 0.289288 + - - 0.138512 + - 0.418128 + - 1.45293 + - - -0.922698 + - 0.655871 + - -1.408067 + - - -1.334458 + - 1.751391 + - -0.084762 + - - -2.37125 + - -0.158708 + - 1.19885 + - - -3.134976 + - 0.045559 + - -0.394176 + - - -1.959975 + - -1.266203 + - -0.130641 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 9c5ffee980..4767dfef7c 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -246,13 +246,72 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.91341997764328 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.396192 + - -0.309935 + - -0.054645 + - - 0.094867 + - 0.893115 + - 0.282503 + - - -1.214919 + - 0.439222 + - -0.334849 + - - -1.673962 + - -0.765702 + - 0.19554 + - - 0.426368 + - 1.855478 + - -0.128778 + - - 0.010366 + - 0.966717 + - 1.374416 + - - -1.975586 + - 1.205771 + - -0.114893 + - - -1.099979 + - 0.39856 + - -1.435984 + - - -0.976056 + - -1.418864 + - 0.067829 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.06618409507009 + value: -58.06618409507008 class: ThermoData xyz_dict: coords: @@ -311,7 +370,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.50660450311831 + value: -56.506604503118304 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index eb846c8ac2..4d96c02018 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -226,13 +226,67 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.334616244673341 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.231239 + - -0.27842 + - 0.02502 + - - -0.019188 + - 0.523363 + - -0.020091 + - - -1.185385 + - -0.259014 + - -0.068721 + - - 1.269755 + - -1.233157 + - -0.507146 + - - 2.162407 + - 0.152269 + - 0.400879 + - - -0.039792 + - 1.148101 + - -0.93556 + - - -0.03644 + - 1.24311 + - 0.825206 + - - -1.173174 + - -0.846654 + - 0.692599 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.4729026974419193 + value: -1.472902697441919 class: ThermoData xyz_dict: coords: @@ -394,7 +448,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.44159630852728 + value: -5.441596308527278 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index 81f1d0406f..75577188fc 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.263883705090926 + value: -56.26388370509092 class: ThermoData xyz_dict: coords: @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.832774327926984 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.637243 + - -1.457553 + - -0.11799 + - - -0.416911 + - -0.007358 + - 0.306826 + - - 0.690738 + - 0.574119 + - -0.34485 + - - 1.941679 + - 0.13947 + - 0.087625 + - - -1.618193 + - 0.868235 + - -0.007528 + - - -0.792682 + - -1.51115 + - -1.206645 + - - 0.220228 + - -2.096584 + - 0.139346 + - - -1.523177 + - -1.87623 + - 0.382245 + - - -0.237977 + - 0.014572 + - 1.403515 + - - 2.063626 + - 0.257324 + - 1.183149 + - - 2.70072 + - 0.75649 + - -0.412767 + - - 2.14394 + - -0.919288 + - -0.163368 + - - -2.518177 + - 0.499655 + - 0.505937 + - - -1.809728 + - 0.871088 + - -1.091456 + - - -1.428161 + - 1.903189 + - 0.309386 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -734,7 +823,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.97596673637478 + value: -55.975966736374765 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index 82d5f23d73..b4f4792949 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -435,13 +435,117 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.05567227843921 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.985806 + - -1.349926 + - 0.076692 + - - 1.446928 + - -0.058101 + - -0.529347 + - - 0.555798 + - 0.772794 + - 0.402574 + - - 0.125745 + - 2.07647 + - -0.267814 + - - -0.646649 + - -0.007486 + - 0.953062 + - - -1.835515 + - -0.639086 + - -0.283862 + - - 1.184274 + - -2.074355 + - 0.292242 + - - 2.517571 + - -1.156444 + - 1.022179 + - - 2.692012 + - -1.843 + - -0.607457 + - - 0.88389 + - -0.282168 + - -1.452275 + - - 2.293178 + - 0.575127 + - -0.843461 + - - 1.161678 + - 1.03038 + - 1.292357 + - - -0.441904 + - 2.715704 + - 0.426127 + - - -0.516069 + - 1.871539 + - -1.138725 + - - 0.999805 + - 2.64825 + - -0.614537 + - - -1.25138 + - 0.650391 + - 1.595844 + - - -0.322403 + - -0.845883 + - 1.585986 + - - -1.07042 + - -1.642307 + - -0.759039 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.800804294769215 + value: -18.800804294769208 class: ThermoData xyz_dict: coords: @@ -753,7 +857,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.298529707684008 + value: -28.298529707684 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 044c1b480d..6efdbdb842 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -305,7 +305,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.295847632313606 + value: -22.2958476323136 class: ThermoData xyz_dict: coords: @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.860932906538252 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.727526 + - -0.78638 + - 0.014918 + - - -0.463466 + - -0.004461 + - -0.337646 + - - -0.576567 + - 1.456983 + - 0.092421 + - - 0.777449 + - -0.687429 + - 0.26574 + - - 2.070622 + - -0.109936 + - -0.045472 + - - -1.65993 + - -1.83342 + - -0.319443 + - - -2.619754 + - -0.341233 + - -0.451183 + - - -1.890914 + - -0.794564 + - 1.105611 + - - -0.343214 + - -0.026734 + - -1.437787 + - - -1.449105 + - 1.944862 + - -0.368097 + - - -0.688261 + - 1.535039 + - 1.187294 + - - 0.314534 + - 2.034402 + - -0.197767 + - - 0.785022 + - -1.74337 + - -0.055964 + - - 0.667561 + - -0.711852 + - 1.365165 + - - 2.15931 + - 0.826024 + - 0.342317 + - - 2.193768 + - -0.022836 + - -1.05252 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -775,7 +869,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.54942654933296 + value: -23.549426549332953 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index 007e1777f1..b9d8fa9ff4 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.794953830400853 + value: -20.794953830400846 class: ThermoData xyz_dict: coords: @@ -372,13 +372,102 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.15894649305518 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.999699 + - -1.465238 + - -0.086042 + - - -0.884916 + - -0.001075 + - 0.332779 + - - -2.167032 + - 0.768763 + - 0.009169 + - - 0.312597 + - 0.699966 + - -0.31812 + - - 1.96055 + - 0.055619 + - 0.126778 + - - -1.871988 + - -1.941935 + - 0.385947 + - - -1.120717 + - -1.554069 + - -1.179185 + - - -0.108185 + - -2.037796 + - 0.209382 + - - -0.726767 + - 0.030728 + - 1.424966 + - - -3.037578 + - 0.311162 + - 0.503016 + - - -2.104563 + - 1.816696 + - 0.341106 + - - -2.362844 + - 0.770933 + - -1.076025 + - - 0.34257 + - 1.754761 + - -0.004221 + - - 0.211527 + - 0.702442 + - -1.415675 + - - 1.93176 + - -1.05052 + - -0.642645 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.04788657725333 + value: -16.047886577253326 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index 7a12c7d3cc..c69f53fb35 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.2892515946571 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.699273 + - 0.80239 + - 0.013859 + - - -0.450122 + - -0.004449 + - -0.334454 + - - -0.563207 + - -1.455739 + - 0.127909 + - - 0.793573 + - 0.663663 + - 0.239948 + - - 1.934503 + - -0.036892 + - -0.185661 + - - -1.633247 + - 1.837451 + - -0.356472 + - - -2.59804 + - 0.345752 + - -0.426977 + - - -1.851146 + - 0.844144 + - 1.105493 + - - -0.326318 + - -0.002132 + - -1.431996 + - - 0.351289 + - -2.012968 + - -0.116701 + - - -0.711758 + - -1.506236 + - 1.220012 + - - -1.417504 + - -1.958898 + - -0.350299 + - - 0.713021 + - 0.675388 + - 1.347652 + - - 0.822554 + - 1.721047 + - -0.092743 + - - 2.705989 + - 0.338395 + - 0.244502 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 6aad06d181..37902bb1a6 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.62829240639495 + value: -16.628292406394944 class: ThermoData xyz_dict: coords: @@ -435,6 +435,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.028094463942436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.468373 + - -1.526638 + - -0.196324 + - - -0.433473 + - -0.010554 + - 0.028129 + - - -0.486974 + - 0.228404 + - 1.468481 + - - -1.65453 + - 0.637742 + - -0.623059 + - - 0.850468 + - 0.585357 + - -0.596767 + - - 2.04677 + - 0.067724 + - 0.049134 + - - -1.397764 + - -1.945216 + - 0.215154 + - - 0.369657 + - -2.01884 + - 0.321694 + - - -0.410043 + - -1.776387 + - -1.267865 + - - 0.430354 + - -0.011287 + - 1.848883 + - - -0.596647 + - 1.227951 + - 1.639586 + - - -1.642995 + - 1.731441 + - -0.482497 + - - -2.577045 + - 0.247319 + - -0.169247 + - - -1.684795 + - 0.438413 + - -1.705155 + - - 0.830445 + - 0.429274 + - -1.695976 + - - 0.822391 + - 1.676619 + - -0.436558 + - - 2.287487 + - -0.85198 + - -0.312925 + - - 2.847601 + - 0.666617 + - -0.130296 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -649,7 +753,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.868857689024637 + value: -21.86885768902463 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index 591127440a..7350e1e5af 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.789219887060238 + value: -26.78921988706023 class: ThermoData xyz_dict: coords: @@ -435,6 +435,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.09328044089552 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.800891 + - 0.925175 + - 1.267013 + - - 0.670995 + - 0.084303 + - -0.004434 + - - -0.920754 + - -0.85946 + - -0.00997 + - - -2.176502 + - 0.439618 + - 0.009513 + - - 1.751034 + - -1.002518 + - -0.027707 + - - 0.786471 + - 0.964895 + - -1.250079 + - - 1.78601 + - 1.419759 + - 1.293401 + - - 0.037368 + - 1.716326 + - 1.313121 + - - 0.70283 + - 0.299021 + - 2.165763 + - - -3.146128 + - -0.077305 + - 0.010732 + - - -2.130322 + - 1.078681 + - -0.884035 + - - -2.119468 + - 1.062216 + - 0.914011 + - - 2.749235 + - -0.53663 + - -0.02485 + - - 1.676512 + - -1.657134 + - 0.853887 + - - 1.667677 + - -1.627725 + - -0.929601 + - - 0.024299 + - 1.758606 + - -1.26102 + - - 1.772327 + - 1.458129 + - -1.273375 + - - 0.675439 + - 0.367874 + - -2.166988 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -649,7 +753,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.43875868290895 + value: -27.438758682908944 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index 3af98cd152..d52fac7cb1 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.498719599832217 + value: -27.498719599832214 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.479303483098594 + value: -28.479303483098587 class: ThermoData xyz_dict: coords: @@ -435,6 +435,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.925488149900943 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.127928 + - -0.855121 + - -1.459402 + - - -0.24462 + - -0.395642 + - -0.00262 + - - -0.943209 + - 1.320385 + - -0.080505 + - - -1.215438 + - -1.305069 + - 0.754073 + - - 1.123275 + - -0.402327 + - 0.707244 + - - 2.238254 + - 0.402692 + - 0.052103 + - - 0.490933 + - -0.172087 + - -2.059032 + - - 0.334008 + - -1.854774 + - -1.49576 + - - -1.119193 + - -0.919448 + - -1.932406 + - - -1.028664 + - 1.512886 + - 1.252353 + - - -0.844473 + - -2.343564 + - 0.74969 + - - -2.213134 + - -1.290301 + - 0.292611 + - - -1.319488 + - -0.99151 + - 1.804426 + - - 1.437134 + - -1.458265 + - 0.796566 + - - 0.972507 + - -0.0475 + - 1.741351 + - - 1.930284 + - 1.4478 + - -0.099019 + - - 2.523196 + - -0.012419 + - -0.926295 + - - 3.13813 + - 0.397642 + - 0.68449 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -753,7 +857,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.785021908852517 + value: -30.78502190885251 class: ThermoData xyz_dict: coords: @@ -857,7 +961,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.369028498344104 + value: -25.369028498344097 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index 6f7516dd89..e4e7a75f32 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.35376441759065 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.255969 + - -0.805904 + - 0.336164 + - - 3.6e-05 + - -0.006046 + - -0.021116 + - - 0.00121 + - 0.189979 + - -1.473216 + - - 0.00383 + - 1.326223 + - 0.748216 + - - 1.250821 + - -0.813606 + - 0.337149 + - - -1.271997 + - -1.756613 + - -0.216184 + - - -2.166609 + - -0.24362 + - 0.071878 + - - -1.296776 + - -1.021157 + - 1.414707 + - - -0.811211 + - 0.740045 + - -1.74998 + - - 0.817249 + - 0.734985 + - -1.749345 + - - -0.885258 + - 1.925353 + - 0.492573 + - - 0.896781 + - 1.919878 + - 0.493265 + - - 0.002927 + - 1.170459 + - 1.838819 + - - 1.261463 + - -1.764377 + - -0.215221 + - - 2.165105 + - -0.256908 + - 0.073621 + - - 1.289435 + - -1.02914 + - 1.415715 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -681,7 +775,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.39268918851621 + value: -29.392689188516204 class: ThermoData xyz_dict: coords: @@ -775,7 +869,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.589212984232034 + value: -27.589212984232027 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index f1cc84d2cf..63f3e1d378 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.5349213848366 + value: -25.534921384836593 class: ThermoData xyz_dict: coords: @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.396909954246254 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.83658 + - 0.72399 + - 1.257289 + - - 0.344583 + - 0.004336 + - 0.000122 + - - -1.506332 + - -0.075836 + - 0.00023 + - - 0.836621 + - 0.719715 + - -1.259466 + - - 0.814412 + - -1.453616 + - 0.002605 + - - 0.488522 + - 1.768212 + - 1.281362 + - - 0.475967 + - 0.223232 + - 2.167269 + - - 1.939128 + - 0.736842 + - 1.280293 + - - -1.720486 + - 1.256293 + - -0.002142 + - - 0.476046 + - 0.215863 + - -2.167752 + - - 0.488559 + - 1.763847 + - -1.287101 + - - 1.939169 + - 0.732497 + - -1.282471 + - - 0.456668 + - -1.987834 + - 0.89579 + - - 1.915356 + - -1.487944 + - 0.002705 + - - 0.456737 + - -1.990848 + - -0.8888 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -645,7 +734,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.380962013501865 + value: -26.380962013501858 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index 930d733ad8..b325d3237e 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 73.64906891869457 + value: 73.64906891869454 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 80.8926006801893 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.995478 + - 0.037057 + - 0.000138 + - - 0.550845 + - 0.017403 + - -5.4e-05 + - - -0.188929 + - 1.105126 + - 0.00108 + - - -1.40921 + - 0.593937 + - 0.000363 + - - -1.39569 + - -0.753094 + - -0.001148 + - - -0.145007 + - -1.099806 + - -0.001391 + - - 2.358067 + - 0.554189 + - 0.897345 + - - 2.358277 + - 0.556226 + - -0.895807 + - - 2.336803 + - -1.003401 + - -0.001003 + - - -2.314974 + - 1.195129 + - 0.00093 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index ab3a6aca90..55273eba55 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.904007927062906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.466322 + - -1.208587 + - 0.279046 + - - 0.612973 + - 0.040218 + - 0.474912 + - - 1.220017 + - 1.260769 + - -0.229224 + - - -0.795914 + - -0.189329 + - -0.075716 + - - -1.79611 + - 0.420813 + - 0.619668 + - - -1.005723 + - -0.833017 + - -1.08261 + - - 1.059809 + - -2.064812 + - 0.837076 + - - 1.485554 + - -1.483621 + - -0.7851 + - - 2.497338 + - -1.032201 + - 0.620155 + - - 0.538382 + - 0.26162 + - 1.554132 + - - 0.607894 + - 2.162571 + - -0.076285 + - - 1.289604 + - 1.076911 + - -1.312128 + - - 2.231961 + - 1.465185 + - 0.151398 + - - -1.623559 + - 0.95534 + - 1.45753 + - - -2.741114 + - 0.34995 + - 0.265861 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index bbcf54cce9..814e2070ac 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.69431358092687 + value: 22.694313580926863 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.337846077378586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.272702 + - 0.103763 + - -4.3e-05 + - - 0.779573 + - 0.218633 + - -3.4e-05 + - - -0.231488 + - -1.189432 + - -0.00019 + - - -1.671089 + - -0.243861 + - -9.3e-05 + - - -1.389842 + - 1.092603 + - 5.2e-05 + - - 0.014275 + - 1.354855 + - 8.6e-05 + - - 2.721607 + - 1.106536 + - 8.9e-05 + - - 2.641035 + - -0.431787 + - -0.888645 + - - 2.641027 + - -0.432017 + - 0.888425 + - - -2.647223 + - -0.726054 + - -0.000149 + - - -2.156712 + - 1.867619 + - 0.000133 + - - 0.448107 + - 2.356006 + - 0.000196 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -389,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.831359139665505 + value: 25.831359139665498 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index f798f3f2ce..5a709663ba 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.71014231623674 + value: -16.710142316236734 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.59176342942264 + value: -17.591763429422635 class: ThermoData xyz_dict: coords: @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.466934907882855 + value: -18.466934907882848 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.290314204382408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086422 + - 1.268285 + - -0.111637 + - - 0.402019 + - -2.0e-05 + - 0.38707 + - - 1.08637 + - -1.268377 + - -0.111578 + - - -1.397036 + - 9.0e-06 + - 0.019955 + - - 0.594168 + - 2.168957 + - 0.280513 + - - 1.061113 + - 1.318314 + - -1.21235 + - - 2.143417 + - 1.283938 + - 0.19968 + - - 0.414105 + - 5.0e-06 + - 1.48961 + - - 0.59408 + - -2.16901 + - 0.280615 + - - 1.061056 + - -1.318456 + - -1.212289 + - - 2.143365 + - -1.284058 + - 0.199737 + - - -1.275056 + - -1.6e-05 + - -1.324808 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index 903d4d8add..54a8ed0e34 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.64078005814646 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.18369 + - -0.792264 + - 0.103445 + - - 0.001555 + - 0.051099 + - -0.35538 + - - -0.066862 + - 1.359603 + - 0.171603 + - - 1.331597 + - -0.532865 + - 0.08762 + - - -1.202676 + - -0.853141 + - 1.202627 + - - -2.136554 + - -0.350969 + - -0.231566 + - - -1.129547 + - -1.813259 + - -0.303863 + - - -0.006462 + - 0.089022 + - -1.464839 + - - -0.902384 + - 1.750262 + - -0.098216 + - - 1.477041 + - -1.541009 + - -0.327087 + - - 1.369795 + - -0.594479 + - 1.186151 + - - 2.158765 + - 0.108673 + - -0.24752 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -389,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.325257446218835 + value: -56.32525744621882 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index b57283b1ae..381c80030b 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -184,6 +184,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 91.44022940724398 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.259221 + - -5.0e-06 + - -3.9e-05 + - - -0.11477 + - 3.0e-05 + - -9.1e-05 + - - -1.343877 + - 6.2e-05 + - -0.000138 + - - 1.816754 + - 0.939442 + - -1.8e-05 + - - 1.816706 + - -0.93948 + - -1.8e-05 + - - -2.417817 + - 9.0e-05 + - -0.000178 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -322,7 +366,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 85.91141521195382 + value: 85.9114152119538 class: ThermoData xyz_dict: coords: @@ -366,7 +410,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 90.12290996080881 + value: 90.12290996080878 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propynylidyne.yml b/input/reference_sets/main/2-Propynylidyne.yml index 933bd57722..b238dd13eb 100644 --- a/input/reference_sets/main/2-Propynylidyne.yml +++ b/input/reference_sets/main/2-Propynylidyne.yml @@ -239,5 +239,5 @@ reference_data: units: kJ/mol value: 722.29 class: ThermoData -smiles: '[C]C#C' +smiles: C#C[CH2] symmetry_number: 1.0 diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index e1ca0a37e8..310cc1ef10 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.796819912378723 + value: -28.79681991237872 class: ThermoData xyz_dict: coords: @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.703207996852342 + value: -30.70320799685234 class: ThermoData xyz_dict: coords: @@ -435,6 +435,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.263880352676626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.808226 + - -1.523358 + - 0.226227 + - - -0.797916 + - -0.00548 + - 0.011099 + - - -0.871953 + - 0.71265 + - 1.363238 + - - -2.006809 + - 0.394056 + - -0.848515 + - - 0.467197 + - 0.425283 + - -0.760725 + - - 2.083814 + - 0.080309 + - 0.013766 + - - -1.745254 + - -1.839949 + - 0.710002 + - - 0.023835 + - -1.839661 + - 0.873434 + - - -0.725823 + - -2.06366 + - -0.731271 + - - -0.904379 + - 1.806026 + - 1.229589 + - - -1.778464 + - 0.413781 + - 1.912345 + - - 0.002535 + - 0.472833 + - 1.98603 + - - -2.022361 + - 1.479632 + - -1.035781 + - - -2.948573 + - 0.127662 + - -0.343874 + - - -1.99231 + - -0.11764 + - -1.824185 + - - 0.459995 + - 1.518695 + - -0.894787 + - - 0.464194 + - -0.014708 + - -1.770043 + - - 2.120466 + - -1.241923 + - -0.244623 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -545,7 +649,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.370735777731888 + value: -17.370735777731884 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index f8b5d99ee0..fbbbc17b51 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -76.46227769801794 + value: -76.46227769801791 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.86943729107192 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.889213 + - -0.555615 + - 0.000388 + - - 0.691334 + - 0.350132 + - 0.000359 + - - 0.744687 + - 1.554764 + - 0.000346 + - - -0.691286 + - -0.350084 + - 0.000355 + - - -0.744639 + - -1.554716 + - 0.000335 + - - -1.889164 + - 0.555663 + - 0.000386 + - - 1.860389 + - -1.215416 + - -0.879461 + - - 2.806759 + - 0.044149 + - 0.000296 + - - 1.860465 + - -1.215234 + - 0.880378 + - - -2.806711 + - -0.044101 + - 0.000285 + - - -1.86042 + - 1.215274 + - 0.880382 + - - -1.860337 + - 1.215471 + - -0.879457 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 37ea6c0f56..d442c551b4 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -288,6 +288,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.570552644231423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.053051 + - -1.259988 + - 0.213404 + - - -1.3746 + - -0.577094 + - -0.168538 + - - -1.172948 + - 0.902528 + - 0.046202 + - - 0.106344 + - 1.285188 + - 0.085515 + - - 1.283086 + - -0.023987 + - -0.040228 + - - 0.161597 + - -2.153103 + - -0.387767 + - - -0.04987 + - -1.545474 + - 1.276411 + - - -2.208222 + - -0.983935 + - 0.424423 + - - -1.62036 + - -0.761678 + - -1.230864 + - - -2.006641 + - 1.605806 + - 0.089425 + - - 0.467435 + - 2.311933 + - 0.164853 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -363,7 +432,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.061624563049875 + value: 33.06162456304986 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index 04838e83f5..23a34d2754 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -477,6 +477,120 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.42844753598168 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.979265 + - -1.20873 + - 0.838783 + - - -0.705238 + - -0.318831 + - -0.375815 + - - -1.810276 + - 0.727433 + - -0.534972 + - - 0.705249 + - 0.318825 + - -0.375807 + - - 1.81029 + - -0.727441 + - -0.534927 + - - 0.979254 + - 1.208744 + - 0.838781 + - - -1.954706 + - -1.709195 + - 0.739058 + - - -0.217948 + - -1.993694 + - 0.959443 + - - -1.008232 + - -0.620623 + - 1.770023 + - - -0.742536 + - -0.965722 + - -1.271391 + - - -1.885055 + - 1.377261 + - 0.351603 + - - -2.791061 + - 0.245367 + - -0.668208 + - - -1.631127 + - 1.372069 + - -1.409707 + - - 0.742563 + - 0.965701 + - -1.271394 + - - 1.885053 + - -1.377255 + - 0.35166 + - - 2.791078 + - -0.245378 + - -0.668152 + - - 1.631159 + - -1.372091 + - -1.409655 + - - 1.008205 + - 0.620653 + - 1.770031 + - - 0.217934 + - 1.993709 + - 0.959414 + - - 1.954696 + - 1.709209 + - 0.739064 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index c93b5c0786..bd9a5b0e25 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.061318789706885 + value: 23.06131878970688 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.04123780435862 + value: 22.041237804358612 class: ThermoData xyz_dict: coords: @@ -288,6 +288,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.964377003367186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.006518 + - -1.344501 + - 0.000136 + - - -1.252449 + - -1.8e-05 + - 0.000267 + - - -0.006557 + - 1.344501 + - 0.000135 + - - 1.332323 + - 0.665839 + - -9.0e-06 + - - 1.332343 + - -0.6658 + - -9.0e-06 + - - -0.137679 + - -1.983592 + - -0.888346 + - - -0.137488 + - -1.983589 + - 0.888649 + - - -0.137546 + - 1.983586 + - 0.888648 + - - -0.137738 + - 1.983587 + - -0.888348 + - - 2.247766 + - 1.2634 + - -0.000108 + - - 2.247803 + - -1.263335 + - -0.000107 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -501,7 +570,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.978902667558014 + value: 20.978902667558007 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 85dc0d3914..42b45e7431 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.23743289581339 + value: -19.237432895813384 class: ThermoData xyz_dict: coords: @@ -414,13 +414,112 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.716272703211889 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.415475 + - 1.163675 + - 0.225121 + - - 1.018741 + - 0.997643 + - -0.348824 + - - 0.607949 + - -0.784647 + - -0.430787 + - - 0.7261 + - -1.309776 + - 0.971863 + - - -1.201605 + - -0.606041 + - -0.760253 + - - -1.915564 + - -0.001973 + - 0.401507 + - - -2.712264 + - 1.064835 + - 0.332463 + - - 2.651604 + - 2.229909 + - 0.352202 + - - 3.180426 + - 0.719596 + - -0.430038 + - - 2.474233 + - 0.672487 + - 1.206833 + - - 0.931383 + - 1.39122 + - -1.374562 + - - 0.260877 + - 1.481946 + - 0.285708 + - - -1.525387 + - -1.645301 + - -0.92962 + - - -1.326903 + - -0.041196 + - -1.697303 + - - -1.726978 + - -0.49357 + - 1.361784 + - - -2.908376 + - 1.577915 + - -0.61469 + - - -3.208316 + - 1.458449 + - 1.222963 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.484596291595294 + value: -6.484596291595293 class: ThermoData xyz_dict: coords: @@ -618,7 +717,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.188605792878732 + value: -17.188605792878725 class: ThermoData xyz_dict: coords: @@ -816,7 +915,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.950593803917602 + value: -11.950593803917599 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index a23eebac75..4c6bdae6e8 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -435,13 +435,117 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.158727320405205 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.398596 + - -1.427719 + - -0.306602 + - - -1.161337 + - -0.036244 + - 0.281958 + - - -2.486029 + - 0.681416 + - 0.540985 + - - -0.25351 + - 0.827976 + - -0.601785 + - - 1.123263 + - 0.251752 + - -0.922064 + - - 2.20131 + - -0.056818 + - 0.520175 + - - -2.079448 + - -2.013586 + - 0.329556 + - - -0.465983 + - -2.004998 + - -0.40444 + - - -1.854769 + - -1.358617 + - -1.308512 + - - -0.65265 + - -0.157136 + - 1.255015 + - - -3.126353 + - 0.103036 + - 1.224404 + - - -3.045303 + - 0.826742 + - -0.398326 + - - -2.323253 + - 1.673141 + - 0.99018 + - - -0.768498 + - 1.017494 + - -1.562193 + - - -0.121004 + - 1.810573 + - -0.119182 + - - 1.050927 + - -0.671266 + - -1.515873 + - - 1.692041 + - 0.968041 + - -1.53322 + - - 1.55072 + - -1.139048 + - 0.993047 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.89743961292637 + value: -18.897439612926362 class: ThermoData xyz_dict: coords: @@ -545,7 +649,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.281357405665762 + value: -15.281357405665759 class: ThermoData xyz_dict: coords: @@ -857,7 +961,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.22992438874219 + value: -24.229924388742184 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index b14b7e4320..eda719b308 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.290074660545198 + value: -27.29007466054519 class: ThermoData xyz_dict: coords: @@ -435,6 +435,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.48652620426431 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.175909 + - 1.612926 + - 0.426899 + - - 0.447021 + - 0.282445 + - 0.58775 + - - 1.342454 + - -1.077089 + - -0.267853 + - - -1.058028 + - 0.355566 + - 0.249584 + - - -1.341161 + - 0.648199 + - -1.223714 + - - -1.806278 + - -0.893055 + - 0.713451 + - - 1.210183 + - 1.932305 + - -0.626241 + - - 0.664306 + - 2.402858 + - 0.999949 + - - 2.211538 + - 1.537877 + - 0.786125 + - - 0.526526 + - -0.024388 + - 1.644081 + - - 1.413294 + - -0.488118 + - -1.479596 + - - -1.438945 + - 1.210981 + - 0.838413 + - - -1.008512 + - -0.187476 + - -1.859558 + - - -2.421174 + - 0.778544 + - -1.388673 + - - -0.842643 + - 1.565533 + - -1.571552 + - - -2.886983 + - -0.792488 + - 0.531399 + - - -1.661227 + - -1.071217 + - 1.790518 + - - -1.448923 + - -1.783295 + - 0.173246 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -545,7 +649,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.591459222443756 + value: -16.59145922244375 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index 74468a8c63..1cb7bdb34e 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -393,13 +393,107 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.06740168130304 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.946458 + - -0.518072 + - 0.431495 + - - 0.747426 + - 0.272013 + - -0.046684 + - - -0.62595 + - -0.228686 + - 0.40019 + - - -1.068958 + - -1.361029 + - -0.539421 + - - -1.644968 + - 0.904665 + - 0.433179 + - - 0.869304 + - 1.246729 + - -0.748438 + - - 2.836489 + - -0.238555 + - -0.145434 + - - 1.772686 + - -1.602178 + - 0.36705 + - - 2.120128 + - -0.281315 + - 1.493896 + - - -0.509486 + - -0.654993 + - 1.412396 + - - -0.348522 + - -2.192745 + - -0.559376 + - - -2.039241 + - -1.767321 + - -0.217513 + - - -1.182151 + - -0.98327 + - -1.567407 + - - -1.736104 + - 1.364431 + - -0.561231 + - - -1.342727 + - 1.695305 + - 1.135389 + - - -2.632827 + - 0.530084 + - 0.740145 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.885864026818524 + value: -51.88586402681851 class: ThermoData xyz_dict: coords: @@ -493,7 +587,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.414796677394335 + value: -49.41479667739432 class: ThermoData xyz_dict: coords: @@ -587,7 +681,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.43692669033517 + value: -59.436926690335156 class: ThermoData xyz_dict: coords: @@ -681,7 +775,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.62809098149995 + value: -61.628090981499945 class: ThermoData xyz_dict: coords: @@ -775,7 +869,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.4014631717653 + value: -56.401463171765286 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index 80cdd678fc..170e4d77c0 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.798253394164389 + value: -8.798253394164385 class: ThermoData xyz_dict: coords: @@ -435,6 +435,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.091994392478629 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.585244 + - -0.02043 + - 4.7e-05 + - - 1.266707 + - 0.739486 + - 1.9e-05 + - - 1.0e-06 + - -0.087618 + - 1.3e-05 + - - -1.266706 + - 0.739487 + - -3.3e-05 + - - -2.585243 + - -0.020429 + - -2.0e-05 + - - 0.0 + - -1.424315 + - 4.5e-05 + - - 2.680744 + - -0.661861 + - -0.889354 + - - 3.434185 + - 0.678669 + - 4.9e-05 + - - 2.680721 + - -0.661837 + - 0.889467 + - - 1.230227 + - 1.413754 + - 0.874929 + - - 1.230251 + - 1.413731 + - -0.874909 + - - -1.230226 + - 1.413709 + - -0.874978 + - - -1.230248 + - 1.413777 + - 0.87486 + - - -2.680723 + - -0.661881 + - -0.889408 + - - -2.680741 + - -0.661816 + - 0.889413 + - - -3.434184 + - 0.67867 + - -5.5e-05 + - - 0.927528 + - -2.000372 + - 7.6e-05 + - - -0.927528 + - -2.000372 + - 4.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index d0b69f14c8..04c7d7b98b 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.332551075603686 + value: 15.332551075603682 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.736828146675542 + value: 14.736828146675538 class: ThermoData xyz_dict: coords: @@ -288,6 +288,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.719457872248626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.125536 + - 0.024187 + - -2.0e-06 + - - 0.632614 + - 0.025787 + - -0.00013 + - - -0.038506 + - -1.098826 + - -0.00091 + - - -1.360877 + - -0.760973 + - -0.000805 + - - -1.483293 + - 0.564544 + - 3.7e-05 + - - -0.256085 + - 1.146227 + - 0.000514 + - - 2.516208 + - 0.542024 + - -0.888217 + - - 2.516054 + - 0.540854 + - 0.888961 + - - 2.497302 + - -1.008179 + - -0.000649 + - - -2.498857 + - 0.953705 + - 0.0002 + - - -0.009342 + - 2.203869 + - 0.001213 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -363,7 +432,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.369931325212303 + value: 20.3699313252123 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index ed06c09cc7..9dfcfb4e84 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.18318875366899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.469479 + - -0.19562 + - -4.0e-06 + - - 0.977474 + - -0.028022 + - 2.0e-06 + - - 0.073184 + - -1.057788 + - 3.0e-05 + - - -1.555735 + - -0.500981 + - 2.8e-05 + - - -1.04629 + - 1.141123 + - -9.0e-06 + - - 0.31602 + - 1.244367 + - -2.0e-05 + - - 2.752784 + - -1.257051 + - 2.2e-05 + - - 2.920899 + - 0.275521 + - 0.886963 + - - 2.920885 + - 0.275473 + - -0.887004 + - - 0.288278 + - -2.125748 + - 5.0e-05 + - - -1.778952 + - 1.94661 + - -2.1e-05 + - - 0.844245 + - 2.19923 + - -4.3e-05 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index 0c0f37d907..d3f9dda151 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -351,6 +351,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.816152743910678 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.492652 + - -1.229399 + - 0.295114 + - - -0.883374 + - -1.009766 + - -0.318753 + - - -1.436181 + - 0.347666 + - 0.120237 + - - -0.341842 + - 1.379106 + - 0.058297 + - - 0.945019 + - 1.034348 + - -0.074004 + - - 1.416436 + - -0.231005 + - -0.097025 + - - 0.415405 + - -1.227393 + - 1.399095 + - - 0.929293 + - -2.188381 + - -0.01455 + - - -0.786794 + - -1.038884 + - -1.416353 + - - -1.55265 + - -1.833418 + - -0.028066 + - - -2.275731 + - 0.645722 + - -0.528385 + - - -1.852619 + - 0.281559 + - 1.141504 + - - -0.592145 + - 2.441342 + - 0.083248 + - - 1.750027 + - 1.7646 + - -0.185315 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index d914197f51..ed2e877dd4 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.096196765714154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.212485 + - -0.193643 + - 0.0 + - - 1.045587 + - -0.011617 + - 0.0 + - - 0.056974 + - 1.151616 + - 0.0 + - - 0.043674 + - -0.957728 + - 0.0 + - - -0.945408 + - 0.026549 + - 0.0 + - - -2.254601 + - -0.158728 + - 0.0 + - - 0.091935 + - 1.779353 + - -0.901053 + - - 0.091935 + - 1.779353 + - 0.901053 + - - -2.924432 + - 0.70058 + - 0.0 + - - -2.674366 + - -1.165287 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -337,7 +401,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.458560629487746 + value: -30.45856062948774 class: ThermoData xyz_dict: coords: @@ -401,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.01054760322732 + value: -42.01054760322731 class: ThermoData xyz_dict: coords: @@ -465,7 +529,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.899102757414454 + value: -44.89910275741444 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index 8c6f7aad58..524b746e5d 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.406696637934875 + value: 29.406696637934868 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.017425650950713 + value: 28.017425650950706 class: ThermoData xyz_dict: coords: @@ -288,6 +288,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.19148150857679 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.434906 + - -0.166612 + - -7.4e-05 + - - 0.944266 + - -0.033689 + - -1.0e-05 + - - 0.042395 + - -1.064539 + - 0.00027 + - - -1.565229 + - -0.451144 + - 0.000229 + - - -0.914154 + - 1.151115 + - -0.00016 + - - 0.378343 + - 1.219627 + - -0.000252 + - - 2.743181 + - -1.220352 + - 0.000182 + - - 2.862535 + - 0.32598 + - 0.885835 + - - 2.862419 + - 0.325513 + - -0.886298 + - - 0.246438 + - -2.13336 + - 0.000493 + - - -1.573681 + - 2.02168 + - -0.000311 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -432,7 +501,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.311961230475514 + value: 30.311961230475507 class: ThermoData xyz_dict: coords: @@ -501,7 +570,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.399831862670634 + value: 27.399831862670627 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 8e6ef38d2c..8b40525ffb 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 75.68174612198969 + value: 75.68174612198966 class: ThermoData xyz_dict: coords: @@ -246,6 +246,65 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 87.01940145398478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.237727 + - -0.143887 + - 0.0 + - - 2.085785 + - -0.043144 + - 0.0 + - - 0.652037 + - 0.047485 + - 0.0 + - - -0.180717 + - -1.045183 + - 0.0 + - - -1.80736 + - -0.517074 + - 0.0 + - - -1.250464 + - 1.124488 + - 0.0 + - - 0.034104 + - 1.271107 + - 0.0 + - - 0.096202 + - -2.097171 + - 0.0 + - - -1.959851 + - 1.954262 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -370,7 +429,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 76.83334300589088 + value: 76.83334300589085 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index 332120a4cc..cf32999b19 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.203270876734898 + value: -25.20327087673489 class: ThermoData xyz_dict: coords: @@ -330,6 +330,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.868855600245162 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.152008 + - 0.0065 + - -0.003358 + - - 0.66754 + - 0.107515 + - -0.001182 + - - -0.020458 + - 1.172524 + - 0.0301 + - - -1.42097 + - 0.770336 + - 0.017399 + - - -1.384606 + - -0.776165 + - -0.029098 + - - 0.011025 + - -1.077731 + - -0.036837 + - - 2.491225 + - -0.521786 + - -0.906194 + - - 2.588562 + - 1.010412 + - 0.02707 + - - 2.490186 + - -0.575061 + - 0.866522 + - - -1.933806 + - 1.153688 + - 0.913811 + - - -1.93311 + - 1.206929 + - -0.854723 + - - -1.842457 + - -1.199349 + - -0.935689 + - - -1.844235 + - -1.253102 + - 0.849464 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -415,7 +494,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.936269533209174 + value: -18.936269533209167 class: ThermoData xyz_dict: coords: @@ -494,7 +573,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.92528121507882 + value: -28.92528121507881 class: ThermoData xyz_dict: coords: @@ -573,7 +652,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.55364419874015 + value: -30.553644198740145 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index b055c9b159..60d12d65aa 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.808513360533512 + value: 13.808513360533508 class: ThermoData xyz_dict: coords: @@ -288,6 +288,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.791874631195473 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.099125 + - 0.010458 + - 0.000125 + - - 0.616315 + - 0.108552 + - 0.000196 + - - -0.259676 + - 1.154285 + - -0.000855 + - - -1.529165 + - 0.512489 + - 1.2e-05 + - - -1.413511 + - -0.788051 + - 0.001439 + - - -0.071074 + - -1.038895 + - 0.001552 + - - 2.451734 + - -0.534607 + - -0.887801 + - - 2.451958 + - -0.532543 + - 0.889226 + - - 2.54425 + - 1.01277 + - -0.001094 + - - -0.033289 + - 2.216214 + - -0.002059 + - - -2.523197 + - 0.957999 + - -0.000361 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index 5e8e1ad59a..2e07f15515 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -204,6 +204,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.059077134220374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.162931 + - -0.146786 + - 3.5e-05 + - - -0.239279 + - 0.393775 + - 1.0e-06 + - - -1.233446 + - -0.279643 + - -0.000734 + - - 1.703083 + - 0.225903 + - 0.884924 + - - 1.703593 + - 0.227114 + - -0.884031 + - - 1.151519 + - -1.244312 + - -0.000719 + - - -0.310943 + - 1.513297 + - 0.000735 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index e649ee526c..40d0e9b133 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.5090788942519313 + value: -3.5090788942519304 class: ThermoData xyz_dict: coords: @@ -246,13 +246,72 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.0076688843426718 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.829855 + - -0.093125 + - 6.0e-06 + - - 0.414013 + - 0.377722 + - 9.2e-05 + - - -0.544039 + - -0.457742 + - -0.000118 + - - -1.771642 + - 0.157138 + - 4.0e-06 + - - 2.365437 + - 0.282229 + - 0.8862 + - - 2.365465 + - 0.28264 + - -0.885996 + - - 1.865611 + - -1.190562 + - -0.000248 + - - 0.197568 + - 1.457706 + - 0.000339 + - - -2.390199 + - -0.579064 + - -0.000176 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.7700932932526345 + value: 1.770093293252634 class: ThermoData xyz_dict: coords: @@ -429,7 +488,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.138265125075756 + value: -5.138265125075755 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index f64829ddc8..4a3accb429 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -225,13 +225,67 @@ calculated_data: - H - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -95.88197382647992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.38822 + - -0.122758 + - 0.000504 + - - -0.094486 + - 0.122989 + - -0.002367 + - - -0.629926 + - 1.198398 + - -0.013494 + - - 1.919321 + - 0.834726 + - -0.008718 + - - 1.667258 + - -0.702542 + - 0.891787 + - - 1.667767 + - -0.719822 + - -0.879139 + - - -0.789797 + - -1.026205 + - 0.009184 + - - -1.727007 + - -0.783496 + - 0.006423 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -95.96084410982996 + value: -95.96084410982994 class: ThermoData xyz_dict: coords: @@ -339,7 +393,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -101.1638888361865 + value: -101.16388883618647 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 13a15b1865..9c0b315b7d 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.013528420350184 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.264975 + - -0.572627 + - 0.255396 + - - 0.04283 + - 0.076733 + - -0.360375 + - - 0.122998 + - 1.073552 + - -1.034948 + - - -1.285616 + - -0.595578 + - -0.081637 + - - 2.153467 + - 0.036633 + - 0.049577 + - - 1.134973 + - -0.69265 + - 1.342094 + - - 1.405243 + - -1.580918 + - -0.165503 + - - -2.084073 + - -0.084976 + - -0.63365 + - - -1.504064 + - -0.55992 + - 0.99748 + - - -1.250756 + - -1.658112 + - -0.368051 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 0e9dbfcf72..c2251c7ffd 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -194,7 +194,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.563597405172972 + value: -6.56359740517297 class: ThermoData xyz_dict: coords: @@ -247,13 +247,72 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.37756746166034444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.353917 + - -0.357217 + - -4.7e-05 + - - -0.083813 + - 0.125463 + - -0.000783 + - - -0.360014 + - 1.320005 + - -0.002754 + - - -1.133207 + - -0.867557 + - 0.000897 + - - 2.027518 + - 0.508218 + - -0.001243 + - - 1.555288 + - -0.978916 + - -0.886176 + - - 1.555245 + - -0.976462 + - 0.887806 + - - -2.17046 + - -0.52554 + - 0.00036 + - - -0.919826 + - -1.939419 + - 0.002659 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.2592162307354856 + value: -0.2592162307354855 class: ThermoData xyz_dict: coords: @@ -312,7 +371,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.043318701059855 + value: -2.043318701059854 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index f4be61737d..e895935cad 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.61933331533819 + value: -55.619333315338174 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.11792610335341 + value: -56.1179261033534 class: ThermoData xyz_dict: coords: @@ -204,6 +204,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.4504743389452 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.314402 + - -0.991779 + - -0.000128 + - - 0.466952 + - 0.245237 + - 0.000473 + - - 0.82963 + - 1.368735 + - 0.002896 + - - -1.293536 + - -0.147024 + - -0.003101 + - - 1.081273 + - -1.595878 + - -0.88805 + - - 2.373118 + - -0.705611 + - 0.00228 + - - 1.078056 + - -1.598983 + - 0.884818 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index e585d3fb54..05362771e1 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.8974613258934416 + value: -1.8974613258934412 class: ThermoData xyz_dict: coords: @@ -184,6 +184,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.415173435006354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.160572 + - -0.097974 + - -9.0e-06 + - - -0.249737 + - 0.431195 + - -3.1e-05 + - - -1.263592 + - -0.170365 + - 4.2e-05 + - - 1.683328 + - 0.292764 + - -0.884677 + - - 1.175665 + - -1.199472 + - 0.000112 + - - 1.68338 + - 0.292962 + - 0.88454 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index bfb25eb0ab..160669b599 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.62617268987882 + value: 56.626172689878814 class: ThermoData xyz_dict: coords: @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.80516624866419 + value: 55.80516624866418 class: ThermoData xyz_dict: coords: @@ -141,13 +141,47 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.010376825902135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -2.0e-06 + - 0.603393 + - - 0.0 + - 2.0e-06 + - -0.603393 + - - 0.0 + - -5.0e-06 + - 1.677976 + - - 0.0 + - 5.0e-06 + - -1.677976 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.12889697745064 + value: 60.12889697745062 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index ee58369ed1..36e246a979 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -465,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.64959454752639 + value: -30.649594547526384 class: ThermoData xyz_dict: coords: @@ -603,6 +603,150 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.689826815777872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.448141 + - 1.023908 + - - 0.0 + - -6.0e-05 + - 1.539075 + - - 1.254023 + - 0.72406 + - 1.023953 + - - 1.256669 + - 0.725555 + - -0.513039 + - - 1.254135 + - -0.724025 + - -1.023913 + - - 0.0 + - -1.451056 + - -0.513092 + - - -1.254135 + - -0.724025 + - -1.023913 + - - -1.256669 + - 0.725555 + - -0.513039 + - - -1.254023 + - 0.72406 + - 1.023953 + - - 0.0 + - 1.448011 + - -1.023974 + - - -0.88612 + - -1.984565 + - 1.403185 + - - 0.88612 + - -1.984565 + - 1.403185 + - - 0.0 + - -9.3e-05 + - 2.641124 + - - 2.161683 + - 0.224974 + - 1.403273 + - - 1.275419 + - 1.759677 + - 1.403239 + - - 2.156469 + - 1.24511 + - -0.880349 + - - 1.275754 + - -0.736447 + - -2.12673 + - - 2.161691 + - -1.248051 + - -0.679605 + - - 0.0 + - -2.49006 + - -0.880478 + - - -1.275754 + - -0.736447 + - -2.12673 + - - -2.161691 + - -1.248051 + - -0.679605 + - - -2.156469 + - 1.24511 + - -0.880349 + - - -2.161683 + - 0.224974 + - 1.403273 + - - -1.275419 + - 1.759677 + - 1.403239 + - - 0.0 + - 1.472786 + - -2.126793 + - - 0.0 + - 2.496039 + - -0.6798 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -753,7 +897,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.951000178474757 + value: -24.951000178474754 class: ThermoData xyz_dict: coords: @@ -897,7 +1041,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.101860259843207 + value: -31.1018602598432 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 3ac86dbc66..7b63af0d75 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 47.79693605480145 + value: 47.796936054801435 class: ThermoData xyz_dict: coords: @@ -204,13 +204,62 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.587439561292996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.0e-06 + - 0.0 + - 1.30769 + - - -2.0e-06 + - -1.0e-06 + - 0.0 + - - 0.0 + - -2.0e-06 + - -1.30769 + - - 0.937281 + - 2.0e-06 + - 1.87213 + - - -0.937288 + - -2.0e-06 + - 1.872128 + - - 2.0e-06 + - -0.937287 + - -1.872129 + - - -2.0e-06 + - 0.937282 + - -1.87213 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.93071276775709 + value: 52.93071276775708 class: ThermoData xyz_dict: coords: @@ -308,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.22569949348308 + value: 48.22569949348306 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index 6134c2b6d2..e1e8634257 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -226,6 +226,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.862448966056284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.22881 + - 0.0 + - 0.19794 + - - 0.0 + - 0.0 + - -0.442629 + - - -1.22881 + - 0.0 + - 0.19794 + - - 1.294404 + - 0.0 + - 1.289761 + - - 2.163783 + - 0.0 + - -0.365446 + - - 0.0 + - 0.0 + - -1.538966 + - - -2.163783 + - 0.0 + - -0.365446 + - - -1.294404 + - 0.0 + - 1.289761 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index 0c909f1a4d..bbf32284e5 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.92728632143101 + value: 43.927286321431 class: ThermoData xyz_dict: coords: @@ -121,6 +121,35 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.533456606411995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.152532 + - - -0.801267 + - 0.0 + - -0.500098 + - - 0.801267 + - 0.0 + - -0.500098 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index 5870d6d39e..ed0cf906f7 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -184,6 +184,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.07918760174299 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.724296 + - 0.101209 + - 0.0 + - - 0.651676 + - -0.098742 + - 0.0 + - - -1.246774 + - -0.111223 + - 0.935975 + - - -1.246774 + - -0.111223 + - -0.935975 + - - 1.136614 + - 0.209097 + - -0.835985 + - - 1.136614 + - 0.209097 + - 0.835985 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -234,7 +278,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.17765634524352 + value: 32.177656345243506 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index 7432083bfd..59a900f63b 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 179.9824993768565 + value: 179.98249937685648 class: ThermoData xyz_dict: coords: @@ -183,6 +183,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 178.40024148777766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.67345 + - - 0.0 + - 0.0 + - -0.600535 + - - 0.950728 + - 0.0 + - 1.217752 + - - -0.950728 + - 0.0 + - 1.217752 + - - -0.870237 + - 0.0 + - -1.141212 + - - 0.870237 + - 0.0 + - -1.141212 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -365,7 +409,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 176.38959257144654 + value: 176.38959257144649 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 72fb6bc7be..9140200114 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -141,6 +141,40 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.944978346070132 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1e-05 + - -2.5e-05 + - -0.130143 + - - 0.171267 + - -0.922298 + - 0.269057 + - - 0.713094 + - 0.609365 + - 0.269156 + - - -0.884283 + - 0.312774 + - 0.269191 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -249,7 +283,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.376407790342817 + value: -11.376407790342814 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 5878a7c198..6bc7c5e944 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 151.4941491994467 + value: 151.49414919944664 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 147.19635875536758 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1e-05 + - 4.8e-05 + - -4.0e-05 + - - 0.773614 + - -0.678721 + - -0.0121 + - - 0.327305 + - 0.88608 + - 0.408833 + - - -0.325958 + - 0.16589 + - -0.962133 + - - -0.775006 + - -0.373054 + - 0.565236 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index 7d9566b63b..c7f0bec6ab 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.316377369974266 + value: 27.31637736997426 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.845239891311543 + value: 22.845239891311536 class: ThermoData xyz_dict: coords: @@ -351,6 +351,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.21351865946235 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.326546 + - -1.4e-05 + - 0.054694 + - - -0.941772 + - -1.2e-05 + - 0.003596 + - - -0.220804 + - -1.206345 + - 0.001326 + - - 1.170709 + - -1.200401 + - -0.002843 + - - 1.880868 + - -6.0e-06 + - -0.004998 + - - 1.170704 + - 1.200386 + - -0.002862 + - - -0.220809 + - 1.206324 + - 0.001306 + - - -2.786373 + - 0.84344 + - -0.261572 + - - -2.786369 + - -0.843476 + - -0.261559 + - - -0.762985 + - -2.155837 + - 0.006844 + - - 1.707137 + - -2.15239 + - -0.00535 + - - 2.972235 + - -3.0e-06 + - -0.008931 + - - 1.707127 + - 2.152378 + - -0.005385 + - - -0.762995 + - 2.155815 + - 0.006809 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index cc7ec97cec..5bd7a044e4 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.315438535439363 + value: -14.315438535439359 class: ThermoData xyz_dict: coords: @@ -393,13 +393,107 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.095607723193887 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.755423 + - -0.315287 + - 0.000235 + - - 1.750924 + - 0.660235 + - 0.000183 + - - 0.457452 + - 0.270962 + - 0.000124 + - - 0.034512 + - -1.062752 + - 0.000112 + - - -1.332739 + - -1.352655 + - 4.9e-05 + - - -2.280656 + - -0.335443 + - -1.0e-06 + - - -1.850536 + - 0.995025 + - 1.2e-05 + - - -0.496381 + - 1.299575 + - 7.4e-05 + - - 3.713525 + - 0.218754 + - 0.000275 + - - 2.705835 + - -0.956705 + - 0.897853 + - - 2.705917 + - -0.956718 + - -0.897378 + - - 0.754019 + - -1.881718 + - 0.00015 + - - -1.652207 + - -2.397431 + - 4.0e-05 + - - -3.34616 + - -0.572138 + - -5.0e-05 + - - -2.582123 + - 1.806346 + - -2.6e-05 + - - -0.142848 + - 2.332081 + - 8.5e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.048377379390429 + value: 5.048377379390427 class: ThermoData xyz_dict: coords: @@ -681,7 +775,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.336107433309756 + value: -14.336107433309753 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index ce3cb0d6b8..191771c92e 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.98733690126529 + value: 29.987336901265284 class: ThermoData xyz_dict: coords: @@ -120,13 +120,42 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.835768750038426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.179794 + - - -0.783633 + - 0.0 + - -0.520532 + - - 0.783633 + - 0.0 + - -0.520532 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.89492854350281 + value: 44.89492854350279 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index 09c3f170d0..382c11bf9c 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.6079680692267277 + value: -1.6079680692267273 class: ThermoData xyz_dict: coords: @@ -351,13 +351,97 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.060921060847942 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.213317 + - 0.246044 + - 0.0 + - - 1.326752 + - 1.326681 + - 0.0 + - - -0.044537 + - 1.099124 + - 0.0 + - - -0.533856 + - -0.213026 + - 0.0 + - - 0.356123 + - -1.290978 + - 0.0 + - - 1.730575 + - -1.062431 + - 0.0 + - - -1.998929 + - -0.45903 + - 0.0 + - - -2.836162 + - 0.406188 + - 0.0 + - - 3.290544 + - 0.427356 + - 0.0 + - - 1.712138 + - 2.348414 + - 0.0 + - - -0.761612 + - 1.922919 + - 0.0 + - - -0.032664 + - -2.313567 + - 0.0 + - - 2.426805 + - -1.903486 + - 0.0 + - - -2.289125 + - -1.540904 + - -1.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.257362148732872 + value: 14.257362148732868 class: ThermoData xyz_dict: coords: @@ -441,7 +525,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.487193071695756 + value: 10.487193071695755 class: ThermoData xyz_dict: coords: @@ -525,7 +609,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.9298809895563639 + value: 0.9298809895563637 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index a516f15dc8..e58661633c 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.86224247792231 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.107056 + - -1.391255 + - -0.000251 + - - -1.150929 + - -0.788328 + - -0.000169 + - - -1.257779 + - 0.602588 + - -0.000101 + - - -0.106634 + - 1.390604 + - -0.000116 + - - 1.151352 + - 0.787678 + - -0.000198 + - - 1.258201 + - -0.603239 + - -0.000266 + - - 0.190678 + - -2.480462 + - -0.000304 + - - -2.0524 + - -1.40535 + - -0.000157 + - - -2.24288 + - 1.074755 + - -3.7e-05 + - - -0.190256 + - 2.479811 + - -6.3e-05 + - - 2.052822 + - 1.4047 + - -0.00021 + - - 2.243303 + - -1.075406 + - -0.00033 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -463,7 +537,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.32012981617669 + value: 22.32012981617668 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index e15bd3965f..31c6eb0aef 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -330,6 +330,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.27146350508787 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.286264 + - -0.085749 + - 0.000226 + - - 0.514768 + - 0.000782 + - 0.000131 + - - -0.190901 + - 1.209411 + - 8.6e-05 + - - -1.584551 + - 1.205765 + - 0.0 + - - -2.290045 + - 0.003998 + - -4.8e-05 + - - -1.587262 + - -1.20049 + - -7.0e-06 + - - -0.194915 + - -1.206951 + - 8.5e-05 + - - 2.516714 + - 1.241261 + - 0.000439 + - - 0.346945 + - 2.160437 + - 0.000115 + - - -2.121457 + - 2.157003 + - -3.2e-05 + - - -3.381678 + - 0.005655 + - -0.000117 + - - -2.127111 + - -2.150006 + - -4.2e-05 + - - 0.345509 + - -2.156682 + - 0.000126 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -494,7 +573,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.02706269117051 + value: 34.02706269117049 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 89f1479e15..61d168dc2e 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -352,6 +352,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.99835416747904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.837825 + - -0.000541 + - 0.001005 + - - 1.133534 + - 1.20988 + - 0.000812 + - - -0.252019 + - 1.216012 + - 0.000683 + - - -0.993029 + - -0.00035 + - 0.000743 + - - -0.252183 + - -1.216812 + - 0.00094 + - - 1.133371 + - -1.210867 + - 0.001068 + - - -2.401942 + - -0.000255 + - 0.000613 + - - 2.929726 + - -0.000615 + - 0.001106 + - - 1.6793 + - 2.156216 + - 0.000763 + - - -0.794935 + - 2.164625 + - 0.000533 + - - -0.795227 + - -2.165353 + - 0.000991 + - - 1.67901 + - -2.157277 + - 0.001219 + - - -2.96364 + - -0.936604 + - 0.00066 + - - -2.963513 + - 0.93617 + - 0.000463 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 2a36dcd89c..80fcd4a0c1 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -1,19 +1,19 @@ RMG_version: 3.0.0 adjacency_list: | - 1 C u0 p0 c0 {2,D} {6,S} {10,S} - 2 C u0 p0 c0 {1,D} {3,S} {11,S} - 3 C u0 p0 c0 {2,S} {4,D} {12,S} - 4 C u0 p0 c0 {3,D} {5,S} {7,S} - 5 C u0 p0 c0 {4,S} {6,D} {13,S} - 6 C u0 p0 c0 {1,S} {5,D} {14,S} - 7 C u0 p1 c-1 {4,S} {8,S} {9,S} - 8 H u0 p0 c0 {7,S} - 9 H u0 p0 c0 {7,S} - 10 H u0 p0 c0 {1,S} - 11 H u0 p0 c0 {2,S} - 12 H u0 p0 c0 {3,S} - 13 H u0 p0 c0 {5,S} - 14 H u0 p0 c0 {6,S} + 1 C u0 p0 c0 {2,D} {3,S} {7,S} + 2 C u0 p0 c0 {1,D} {5,S} {10,S} + 3 C u0 p0 c0 {1,S} {6,D} {11,S} + 4 C u0 p0 c0 {5,D} {6,S} {8,S} + 5 C u0 p0 c0 {2,S} {4,D} {9,S} + 6 C u0 p0 c0 {3,D} {4,S} {12,S} + 7 C u0 p1 c-1 {1,S} {13,S} {14,S} + 8 H u0 p0 c0 {4,S} + 9 H u0 p0 c0 {5,S} + 10 H u0 p0 c0 {2,S} + 11 H u0 p0 c0 {3,S} + 12 H u0 p0 c0 {6,S} + 13 H u0 p0 c0 {7,S} + 14 H u0 p0 c0 {7,S} calculated_data: ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) : class: CalculatedDataEntry @@ -351,6 +351,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.07862526122108 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.879296 + - -1.2e-05 + - 0.0 + - - 1.139155 + - 1.1968 + - 0.0 + - - -0.243157 + - 1.211909 + - 1.0e-06 + - - -1.043136 + - -1.0e-06 + - 1.0e-06 + - - -0.243166 + - -1.211917 + - 1.0e-06 + - - 1.139146 + - -1.196819 + - 0.0 + - - -2.426067 + - 4.0e-06 + - 2.0e-06 + - - 2.972529 + - -1.6e-05 + - 0.0 + - - 1.672516 + - 2.15693 + - 0.0 + - - -0.769476 + - 2.173929 + - 1.0e-06 + - - -0.769493 + - -2.173934 + - 1.0e-06 + - - 1.672499 + - -2.156953 + - 0.0 + - - -2.991496 + - 0.937747 + - 3.0e-06 + - - -2.991503 + - -0.937735 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -800,5 +884,5 @@ reference_data: units: kJ/mol value: 123.10000000000007 class: ThermoData -smiles: c1ccc(cc1)[CH2-] +smiles: '[C-]C1=CC=CC=C1' symmetry_number: 2.0 diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index fa003b34c4..869591ca77 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.70448315648644 + value: 54.70448315648643 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.75262388713556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.323156 + - -0.739178 + - 0.0 + - - 0.315394 + - -1.0e-06 + - -1.132707 + - - -0.323151 + - 0.739179 + - 0.0 + - - 0.315394 + - -1.0e-06 + - 1.132707 + - - -1.151671 + - -1.444291 + - 0.0 + - - 1.411404 + - -5.0e-06 + - -1.2306 + - - -0.221048 + - 0.0 + - -2.087677 + - - -1.151661 + - 1.444298 + - 0.0 + - - 1.411404 + - -5.0e-06 + - 1.2306 + - - -0.221048 + - 0.0 + - 2.087677 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index c2f48a833d..dde172369c 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.4326241732665577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.712415 + - - 0.0 + - 0.0 + - -1.451347 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index 49767ae3af..b6f519b0a8 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.319016567315158 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.367255 + - - 0.0 + - 0.0 + - -1.404514 + isotopes: + - 79 + - 19 + symbols: + - Br + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -81,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.62025452909888 + value: -15.620254529098876 class: ThermoData xyz_dict: coords: @@ -105,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.19062564630913 + value: -15.190625646309126 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index 237be6d88d..7f7b9fbf5e 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.499935002194707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.327101 + - - 0.0 + - 0.0 + - -1.399025 + isotopes: + - 79 + - 16 + symbols: + - Br + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -106,7 +130,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.01898801001537 + value: 31.018988010015363 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index 965f693412..38d2c0ef8a 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -98.6962989875317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.935877 + - -0.36617 + - 0.0 + - - 1.49992 + - 0.161389 + - -1.080336 + - - 1.49992 + - 0.161389 + - 1.080336 + - - -0.965972 + - 0.020891 + - 0.0 + - - 1.058308 + - -1.458844 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index 983dd8da4a..0835fd8d38 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 Cl u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.645937798566662 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.412151 + - 8.3e-05 + - 0.000472 + - - -1.002901 + - -0.066443 + - -1.671672 + - - -0.998814 + - 1.48228 + - 0.780345 + - - -0.998993 + - -1.415487 + - 0.895579 + - - 1.533056 + - -0.000224 + - -0.002542 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -168,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.020781086696448 + value: -4.020781086696446 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index 37cd3709a0..577a759d0b 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -6,13 +6,52 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -151.97055163924725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.812851 + - -0.000193 + - 5.1e-05 + - - -1.26492 + - -0.503395 + - -1.131892 + - - -1.264508 + - -0.729227 + - 1.001739 + - - -1.265504 + - 1.231431 + - 0.130531 + - - 1.118237 + - 0.000758 + - -0.000232 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -152.22914766602605 + value: -152.229147666026 class: ThermoData xyz_dict: coords: @@ -168,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -157.64297331243927 + value: -157.6429733124392 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index 12e3e3b983..83ca3c92c4 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -62.086894067293194 + value: -62.08689406729318 class: ThermoData xyz_dict: coords: @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.90167507659773 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.059445 + - 0.24321 + - 0.819692 + - - -1.510664 + - -0.151218 + - -0.547327 + - - -0.146804 + - -0.829687 + - -0.479429 + - - 0.968671 + - 0.119093 + - -0.053614 + - - 2.077421 + - -0.4883 + - 0.454446 + - - 0.891992 + - 1.323433 + - -0.179985 + - - -1.391089 + - 0.963094 + - 1.314993 + - - -3.048726 + - 0.71546 + - 0.72836 + - - -2.168216 + - -0.634835 + - 1.477125 + - - -1.415579 + - 0.745916 + - -1.177697 + - - -2.216571 + - -0.828483 + - -1.054255 + - - -0.17579 + - -1.702384 + - 0.195793 + - - 0.13445 + - -1.217696 + - -1.473935 + - - 2.151088 + - -1.490163 + - 0.546798 + - - 2.871187 + - 0.088879 + - 0.698944 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -734,7 +823,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -64.99831887918009 + value: -64.99831887918006 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index a4f3c159a0..b1f7239545 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -92.50432568219043 + value: -92.5043256821904 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -93.26764665642678 + value: -93.26764665642675 class: ThermoData xyz_dict: coords: @@ -120,13 +120,42 @@ calculated_data: - C - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.35414346329581 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.158556 + - - 0.0 + - 0.0 + - -1.158556 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -89.31614346432444 + value: -89.31614346432441 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 5a03bd5444..20264001d6 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -120,6 +120,35 @@ calculated_data: - S - C - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.338410499844592 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.0e-06 + - 0.0 + - 1.555434 + - - -6.0e-06 + - 0.0 + - 0.0 + - - -6.0e-06 + - 0.0 + - -1.555434 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index 5b4812db53..af35bfdefe 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -99,6 +99,30 @@ calculated_data: symbols: - C - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.08005196781824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.644376 + - - 0.0 + - 0.0 + - -0.483766 + isotopes: + - 12 + - 16 + symbols: + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -129,7 +153,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.0413810505841 + value: -18.041381050584093 class: ThermoData xyz_dict: coords: @@ -153,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.357871295923513 + value: -24.357871295923506 class: ThermoData xyz_dict: coords: @@ -177,7 +201,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.19848536451641 + value: -25.198485364516404 class: ThermoData xyz_dict: coords: @@ -201,7 +225,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.38368331508856 + value: -19.383683315088554 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 0a26a596db..70aa17cbd4 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -145.57394381919232 + value: -145.5739438191923 class: ThermoData xyz_dict: coords: @@ -183,6 +183,50 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -139.14419275799145 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.083392 + - 0.0 + - 0.674081 + - - 0.0 + - 0.0 + - -0.095413 + - - 0.0 + - 0.0 + - -1.296715 + - - -1.083392 + - 0.0 + - 0.674081 + - - 1.845081 + - 0.0 + - 0.081088 + - - -1.845081 + - 0.0 + - 0.081088 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index 8ba130ecf7..39a0f94599 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -120,13 +120,42 @@ calculated_data: - O - C - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.041041046586233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.680536 + - - 0.0 + - 0.0 + - -0.526309 + - - 0.0 + - 0.0 + - 1.039802 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.91665283705439 + value: -29.916652837054382 class: ThermoData xyz_dict: coords: @@ -155,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.872658105708872 + value: -28.872658105708865 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 304d3ada42..1f9190ccf5 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.251081198513708 + value: -14.251081198513704 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.916707326078592 + value: -13.916707326078589 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.514390394008952 + value: -14.514390394008949 class: ThermoData xyz_dict: coords: @@ -99,6 +99,30 @@ calculated_data: symbols: - Cl - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.00225693847748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.572606 + - - 0.0 + - 0.0 + - -1.072421 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -201,7 +225,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.271270764651856 + value: -14.271270764651852 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 3e043ecaab..fa6f6a9ee7 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -100,6 +100,30 @@ calculated_data: symbols: - Cl - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.937563894717623 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.515243 + - - 0.0 + - 0.0 + - -1.078012 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 688c933e63..7f874e967c 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -120,13 +120,42 @@ calculated_data: - Cl - O - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.381738085172948 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.417197 + - 0.0 + - 0.181342 + - - 0.0 + - 0.0 + - -0.767663 + - - -1.417197 + - 0.0 + - 0.181342 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.672300653241656 + value: 19.672300653241653 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index eacab7751b..2dbb282757 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -141,13 +141,47 @@ calculated_data: - C - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.45744799509375 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 1.2e-05 + - 1.814682 + - - 0.0 + - 6.8e-05 + - 0.607629 + - - 0.0 + - -1.2e-05 + - -1.036829 + - - 0.0 + - -0.000149 + - 2.888423 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.64181916020845 + value: 60.64181916020844 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index e10e1ebfb5..698a1495e7 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.871594317021657 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.274162 + - -0.003851 + - 7.4e-05 + - - 1.576888 + - 1.203704 + - 3.6e-05 + - - 0.18306 + - 1.214561 + - -3.9e-05 + - - -0.505069 + - 0.002171 + - -7.7e-05 + - - 0.1778 + - -1.213193 + - -4.0e-05 + - - 1.571663 + - -1.208371 + - 3.5e-05 + - - -2.248578 + - 0.005966 + - -0.000171 + - - 3.365858 + - -0.006223 + - 0.000133 + - - 2.120178 + - 2.151047 + - 6.6e-05 + - - -0.372265 + - 2.153476 + - -6.9e-05 + - - -0.381595 + - -2.149689 + - -7.1e-05 + - - 2.110834 + - -2.158065 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -389,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.084221593065845 + value: 28.084221593065838 class: ThermoData xyz_dict: coords: @@ -537,7 +611,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.609918671874965 + value: 14.609918671874961 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index d02b946e3b..1049876fda 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.770836779979245 + value: 30.770836779979238 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.852451409182702 + value: 30.852451409182695 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index ab14137f96..9fc4a8f4be 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.883389689174496 + value: -25.88338968917449 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.55290151966212 + value: -26.552901519662115 class: ThermoData xyz_dict: coords: @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.715171818883437 + value: -26.71517181888343 class: ThermoData xyz_dict: coords: @@ -225,6 +225,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.28763745965216 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.600118 + - -0.356368 + - -8.0e-06 + - - 0.47224 + - 0.65322 + - -3.1e-05 + - - -1.139395 + - -0.149019 + - 0.000285 + - - 2.567938 + - 0.168838 + - -0.000207 + - - 1.554677 + - -0.998244 + - 0.891196 + - - 1.554462 + - -0.998525 + - -0.890998 + - - 0.501219 + - 1.295455 + - 0.889961 + - - 0.501008 + - 1.295177 + - -0.890231 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -285,7 +339,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.560342062873925 + value: -23.560342062873918 class: ThermoData xyz_dict: coords: @@ -393,7 +447,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.95888677856641 + value: -26.958886778566402 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index 6d481e9625..905e51f199 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -162,6 +162,45 @@ calculated_data: - Cl - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.75315178861579 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000362 + - -6.3e-05 + - 0.452803 + - - 1.66991 + - -0.256884 + - -0.08436 + - - -1.056973 + - -1.317733 + - -0.08359 + - - -0.612352 + - 1.574444 + - -0.083677 + - - 0.000737 + - -1.8e-05 + - 1.546586 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -285,7 +324,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.345216296655128 + value: -24.34521629665512 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index de65510d8b..354cd3ed40 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -98,7 +98,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.423693762060726 + value: -4.423693762060724 class: ThermoData xyz_dict: coords: @@ -121,6 +121,35 @@ calculated_data: - Cl - C - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.9608450227425391 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.021633 + - -0.053974 + - 0.0 + - - -0.698405 + - 0.444696 + - 0.0 + - - -1.649067 + - -0.216231 + - 0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index e28973e2f6..f9cf12bf58 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -162,6 +162,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.262786943819066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1188 + - -6.9e-05 + - 1.5e-05 + - - 0.665642 + - 0.000151 + - -5.7e-05 + - - -1.47495 + - -0.519593 + - -0.897167 + - - -1.474878 + - -0.517338 + - 0.898528 + - - -1.475069 + - 1.036625 + - -0.001272 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index d1118dc433..7206c86000 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -142,6 +142,40 @@ calculated_data: - Cl - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.189964827306436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.108161 + - 0.000329 + - 0.0 + - - 0.594049 + - -0.00013 + - 0.0 + - - -1.619772 + - 0.000508 + - 0.961637 + - - -1.619772 + - 0.000508 + - -0.961637 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -216,7 +250,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.693581605545138 + value: 27.69358160554513 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index ee3ebf9a23..294dc6aab5 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -1,6 +1,5 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 Cl u0 p3 c0 {2,S} 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} @@ -69,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 76.39864316929835 + value: 76.39864316929832 class: ThermoData xyz_dict: coords: @@ -121,6 +120,35 @@ calculated_data: - C - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 77.82220202578665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.176296 + - 0.182452 + - 0.0 + - - -0.512124 + - -0.01099 + - 0.0 + - - 1.531751 + - -0.877946 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -243,7 +271,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 79.48391532161315 + value: 79.48391532161313 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index 134f41ea9f..009fa777cc 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.9817515180986 + value: 32.981751518098584 class: ThermoData xyz_dict: coords: @@ -141,6 +141,40 @@ calculated_data: - O - O - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.778022777873396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.699887 + - -0.393718 + - -0.068114 + - - 0.523858 + - 0.822424 + - 0.407756 + - - -0.52386 + - 0.822419 + - -0.407763 + - - -1.699887 + - -0.39372 + - 0.068119 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index 1f944f5d4f..e8730de231 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -169.93650113793007 + value: -169.93650113793 class: ThermoData xyz_dict: coords: @@ -162,13 +162,52 @@ calculated_data: - F - F - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -166.0662107297638 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.354543 + - -1.1e-05 + - -3.4e-05 + - - 0.808005 + - 1.162924 + - 0.425147 + - - 0.807527 + - -0.213227 + - -1.219924 + - - 0.808004 + - -0.949818 + - 0.794355 + - - -1.411819 + - 9.4e-05 + - 0.00031 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -166.34539540975396 + value: -166.3453954097539 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index aa6ee5738f..dfc45c962c 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.642375282442732 + value: 30.642375282442725 class: ThermoData xyz_dict: coords: @@ -121,13 +121,42 @@ calculated_data: - N - C - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.969061635051816 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.26369 + - - 0.0 + - 0.0 + - -0.038301 + - - 0.0 + - 0.0 + - 1.134726 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.13692205192585 + value: 34.136922051925836 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index dc1240793e..b8daf6401e 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.932399069697679 + value: -2.932399069697678 class: ThermoData xyz_dict: coords: @@ -141,6 +141,40 @@ calculated_data: - C - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.290625030442709 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.111077 + - 0.108934 + - 0.0 + - - -0.176221 + - 0.012305 + - 0.0 + - - -1.333627 + - -0.025248 + - 0.0 + - - 1.515033 + - -0.769481 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -215,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.0409249772842213 + value: -1.040924977284221 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index 99f8714400..12a851763b 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -120,6 +120,35 @@ calculated_data: - F - C - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.625202236930703 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 2.1e-05 + - 1.110962 + - - 0.0 + - 1.3e-05 + - -0.147911 + - - 0.0 + - 6.0e-06 + - -1.302879 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index 1f2410baad..bf5eda247a 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -99,6 +99,30 @@ calculated_data: symbols: - C - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.691400190531564 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.63342 + - - 0.0 + - 0.0 + - -0.543555 + isotopes: + - 12 + - 14 + symbols: + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -129,7 +153,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.466196186705 + value: 21.466196186704995 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 72c3d7e6ae..9b8b739379 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -242,7 +242,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.00459238767092 + value: 36.004592387670904 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 504847d79c..79a9d466c4 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -309,13 +309,87 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.812224930135992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.079045 + - 3.7e-05 + - -0.121407 + - - 3.7e-05 + - -1.079045 + - 0.121407 + - - -1.079045 + - -3.7e-05 + - -0.121407 + - - -3.7e-05 + - 1.079045 + - 0.121407 + - - 1.425212 + - 4.9e-05 + - -1.166369 + - - 1.962119 + - 6.7e-05 + - 0.534618 + - - 6.7e-05 + - -1.962119 + - -0.534618 + - - 4.9e-05 + - -1.425212 + - 1.166369 + - - -1.962119 + - -6.7e-05 + - 0.534618 + - - -1.425212 + - -4.9e-05 + - -1.166369 + - - -4.9e-05 + - 1.425212 + - 1.166369 + - - -6.7e-05 + - 1.962119 + - -0.534618 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.914918175107927 + value: 13.914918175107923 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 6975dd572b..17e61c003c 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 39.63115500209604 + value: 39.63115500209602 class: ThermoData xyz_dict: coords: @@ -267,13 +267,77 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.19152744446585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.69693 + - -0.781078 + - -3.0e-06 + - - -0.697012 + - 0.781016 + - 4.0e-06 + - - 0.812716 + - 0.669907 + - 3.0e-06 + - - 0.812787 + - -0.669811 + - -2.0e-06 + - - -1.143893 + - -1.245074 + - -0.894129 + - - -1.143893 + - -1.245081 + - 0.89412 + - - -1.144023 + - 1.244973 + - -0.894119 + - - -1.144023 + - 1.244966 + - 0.89413 + - - 1.605516 + - 1.42201 + - 6.0e-06 + - - 1.605664 + - -1.42183 + - -5.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.39425054906457 + value: 48.39425054906456 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index f0c693c816..9715993b02 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -351,6 +351,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.410574408910062 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.881224 + - 0.108862 + - 0.104773 + - - -0.534705 + - 0.005225 + - -0.392292 + - - 0.466474 + - -1.080843 + - 0.095156 + - - 1.576126 + - -0.010239 + - 0.034683 + - - 0.477239 + - 1.073705 + - 0.066383 + - - -2.463522 + - -0.64648 + - -0.250342 + - - -1.893482 + - 0.038721 + - 1.120921 + - - -0.576136 + - -0.008884 + - -1.494463 + - - 0.583449 + - -1.995994 + - -0.505345 + - - 0.241339 + - -1.368086 + - 1.135722 + - - 2.324553 + - -0.003077 + - 0.839658 + - - 2.104925 + - -0.026001 + - -0.930246 + - - 0.257127 + - 1.3906 + - 1.099046 + - - 0.597394 + - 1.973136 + - -0.554776 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -693,7 +777,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.800974301198066 + value: 10.800974301198062 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 741033e3f2..2666ec0a9b 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.930010078587866 + value: -24.930010078587863 class: ThermoData xyz_dict: coords: @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.91419754978207 + value: -27.914197549782063 class: ThermoData xyz_dict: coords: @@ -435,13 +435,117 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.076141625956943 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.139581 + - -1.45359 + - 0.228942 + - - -1.328691 + - -0.605922 + - -0.228412 + - - -1.189007 + - 0.847775 + - 0.22874 + - - 0.13958 + - 1.45359 + - -0.228942 + - - 1.32869 + - 0.605922 + - 0.228412 + - - 1.189006 + - -0.847775 + - -0.22874 + - - -0.145659 + - -1.518522 + - 1.332091 + - - -0.238713 + - -2.485499 + - -0.143992 + - - -1.388281 + - -0.63322 + - -1.331535 + - - -2.271802 + - -1.035976 + - 0.144858 + - - -2.033194 + - 1.449443 + - -0.144201 + - - -1.242008 + - 0.885826 + - 1.331884 + - - 0.238711 + - 2.485499 + - 0.143992 + - - 0.145658 + - 1.518522 + - -1.33209 + - - 2.271801 + - 1.035976 + - -0.144858 + - - 1.38828 + - 0.63322 + - 1.331535 + - - 2.033193 + - -1.449443 + - 0.144201 + - - 1.242007 + - -0.885826 + - -1.331884 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.760163862433057 + value: -17.76016386243305 class: ThermoData xyz_dict: coords: @@ -857,7 +961,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.233492238568516 + value: -24.23349223856851 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index fe75442aa0..c69e456c47 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -414,6 +414,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.31785155486644 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.309528 + - -3.3e-05 + - 0.293444 + - - -1.16301 + - -1.9e-05 + - -0.083017 + - - -0.390396 + - 1.280988 + - -0.348033 + - - 1.006628 + - 1.260291 + - 0.286219 + - - 1.781545 + - 1.7e-05 + - -0.098309 + - - 1.006659 + - -1.260277 + - 0.286216 + - - -0.390365 + - -1.281006 + - -0.348036 + - - -0.288359 + - 1.371347 + - -1.445021 + - - -0.995903 + - 2.128921 + - 0.000238 + - - 0.904619 + - 1.301684 + - 1.384398 + - - 1.561722 + - 2.163873 + - -0.008679 + - - 1.966441 + - 2.0e-05 + - -1.187649 + - - 2.770195 + - 2.8e-05 + - 0.386198 + - - 0.904651 + - -1.301675 + - 1.384394 + - - 1.561774 + - -2.163845 + - -0.008685 + - - -0.288327 + - -1.37136 + - -1.445024 + - - -0.995852 + - -2.128954 + - 0.000232 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -519,7 +618,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.18192144886067 + value: -36.181921448860656 class: ThermoData xyz_dict: coords: @@ -816,7 +915,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -46.347679308749335 + value: -46.34767930874932 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index dfb4599794..081836dc2e 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.690744674014304 + value: 36.69074467401429 class: ThermoData xyz_dict: coords: @@ -288,6 +288,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.88986058384438 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.006036 + - -1.212879 + - -3.0e-06 + - - -1.175299 + - -0.288423 + - -1.0e-06 + - - -0.739233 + - 0.98713 + - 1.0e-06 + - - 0.729076 + - 0.994532 + - 1.0e-06 + - - 1.178019 + - -0.276556 + - -1.0e-06 + - - 0.009384 + - -1.878701 + - -0.882282 + - - 0.009384 + - -1.878704 + - 0.882274 + - - -2.213416 + - -0.621535 + - -1.0e-06 + - - -1.364829 + - 1.880881 + - 2.0e-06 + - - 1.345625 + - 1.894552 + - 2.0e-06 + - - 2.219442 + - -0.599183 + - -1.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 29caaa943c..8f867f2e50 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -222,7 +222,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.432696770189754 + value: -12.43269677018975 class: ThermoData xyz_dict: coords: @@ -414,13 +414,112 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.416714215380665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.605357 + - 0.000359 + - 0.761536 + - - -0.881887 + - 0.000504 + - -0.503928 + - - 0.08481 + - 1.188277 + - -0.539089 + - - 1.239919 + - 0.774561 + - 0.391547 + - - 1.23941 + - -0.775652 + - 0.390989 + - - 0.083949 + - -1.187948 + - -0.539855 + - - -2.209594 + - 0.816917 + - 0.826782 + - - -2.210183 + - -0.815805 + - 0.826256 + - - -1.548102 + - 0.00103 + - -1.391008 + - - 0.444902 + - 1.32215 + - -1.572182 + - - -0.395153 + - 2.133651 + - -0.240426 + - - 1.060214 + - 1.152312 + - 1.407515 + - - 2.199641 + - 1.194735 + - 0.056259 + - - 2.198826 + - -1.196208 + - 0.055305 + - - 1.059563 + - -1.154022 + - 1.406702 + - - 0.4439 + - -1.321451 + - -1.573044 + - - -0.396693 + - -2.133154 + - -0.241753 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.0484144484338223 + value: -2.048414448433822 class: ThermoData xyz_dict: coords: @@ -618,7 +717,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.767539628345176 + value: -11.767539628345173 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index cf32fc350e..d8e79c029c 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -372,13 +372,102 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.74477116565136 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.882344 + - -0.959812 + - -0.012936 + - - -0.652139 + - -1.111537 + - 0.135546 + - - -1.231643 + - 0.260517 + - -0.23409 + - - -0.163879 + - 1.236417 + - 0.263062 + - - 1.147771 + - 0.559053 + - -0.153877 + - - 1.259252 + - -1.507896 + - -0.889289 + - - 1.403625 + - -1.378906 + - 0.860677 + - - -0.908718 + - -1.345673 + - 1.181268 + - - -1.061564 + - -1.926165 + - -0.479735 + - - -2.227399 + - 0.439525 + - 0.198506 + - - -1.330782 + - 0.349605 + - -1.329695 + - - -0.273564 + - 2.253207 + - -0.142963 + - - -0.218941 + - 1.315701 + - 1.362578 + - - 2.010767 + - 0.898135 + - 0.437838 + - - 1.366991 + - 0.807766 + - -1.204851 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.406974753524697 + value: -8.406974753524693 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index 5a2db8aa6e..b37c83031e 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.0204991042227731 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.140324 + - -0.000841 + - -0.033448 + - - -0.354453 + - -0.000315 + - -0.379426 + - - 0.435078 + - 1.197658 + - 0.154528 + - - 1.90509 + - 0.777349 + - -0.016655 + - - 1.905438 + - -0.777212 + - -0.017226 + - - 0.435619 + - -1.198301 + - 0.153691 + - - -2.032363 + - -0.00129 + - 1.312429 + - - -0.30954 + - 8.0e-05 + - -1.482435 + - - 0.18017 + - 2.1371 + - -0.355967 + - - 0.193041 + - 1.331879 + - 1.222621 + - - 2.302098 + - 1.159586 + - -0.969226 + - - 2.541664 + - 1.195293 + - 0.776373 + - - 2.302578 + - -1.158569 + - -0.970095 + - - 2.542228 + - -1.195459 + - 0.775469 + - - 0.181126 + - -2.137506 + - -0.357448 + - - 0.193659 + - -1.333366 + - 1.221696 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index 86c109f61f..8deda9f3ba 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -257,7 +257,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.769129700683676 + value: 9.769129700683672 class: ThermoData xyz_dict: coords: @@ -330,6 +330,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.787852453009588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.1e-05 + - -1.2187 + - -0.145569 + - - -1.228502 + - -0.319323 + - 0.109079 + - - -0.667417 + - 1.0725 + - -0.049324 + - - 0.667485 + - 1.072457 + - -0.04933 + - - 1.228481 + - -0.319403 + - 0.109069 + - - -5.6e-05 + - -1.539306 + - -1.199118 + - - -6.8e-05 + - -2.130205 + - 0.469058 + - - -1.632517 + - -0.452009 + - 1.129554 + - - -2.060282 + - -0.531174 + - -0.581482 + - - -1.293344 + - 1.965836 + - -0.109887 + - - 1.293469 + - 1.965752 + - -0.109898 + - - 2.060241 + - -0.531308 + - -0.581499 + - - 1.632496 + - -0.452115 + - 1.12954 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -494,7 +573,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.926546032360942 + value: 12.926546032360939 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index 4a560cd831..415d69ab28 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -184,6 +184,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 132.9686899212112 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.820521 + - 0.169744 + - 0.0 + - - -0.759057 + - 0.346671 + - 0.0 + - - -0.272705 + - -0.839046 + - 0.0 + - - 1.37414 + - 0.392284 + - 0.92351 + - - 1.37414 + - 0.392284 + - -0.92351 + - - -1.497347 + - 1.139283 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -234,7 +278,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 133.00622522367607 + value: 133.006225223676 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 33b3126230..1e3a296b36 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 118.16792050378945 + value: 118.16792050378942 class: ThermoData xyz_dict: coords: @@ -146,7 +146,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 116.57258331744598 + value: 116.57258331744595 class: ThermoData xyz_dict: coords: @@ -184,6 +184,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 124.08747074595148 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.419767 + - 0.011437 + - 0.657056 + - - -0.419767 + - 0.011437 + - -0.657056 + - - 0.875586 + - -0.143925 + - 0.0 + - - -0.984104 + - 0.070492 + - 1.58404 + - - -0.984104 + - 0.070492 + - -1.58404 + - - 1.742843 + - 0.534639 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 152b80e808..5c94f592ec 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -246,6 +246,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.610666360837456 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.829071 + - -0.256094 + - 0.0 + - - -0.192678 + - 0.846079 + - 0.0 + - - -0.636318 + - -0.589867 + - 0.0 + - - 1.39742 + - -0.431723 + - 0.916828 + - - 1.39742 + - -0.431723 + - -0.916828 + - - -0.324802 + - 1.426087 + - 0.916826 + - - -0.324802 + - 1.426087 + - -0.916826 + - - -1.072558 + - -0.994291 + - 0.91683 + - - -1.072558 + - -0.994291 + - -0.91683 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -488,7 +547,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.91514260420919 + value: 14.915142604209187 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 5fbdb36ea8..ab2e34cfdb 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.918364693351975 + value: 48.91836469335196 class: ThermoData xyz_dict: coords: @@ -267,13 +267,77 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.08538106099723 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.260626 + - 0.218034 + - 0.0 + - - -1.160891 + - -0.140436 + - 0.0 + - - 0.215369 + - -0.576957 + - 0.0 + - - 1.255271 + - 0.231451 + - 0.746676 + - - 1.255271 + - 0.231451 + - -0.746676 + - - 0.329361 + - -1.664321 + - 0.0 + - - 2.026713 + - -0.333901 + - 1.273292 + - - 0.912982 + - 1.130616 + - 1.263087 + - - 0.912982 + - 1.130616 + - -1.263087 + - - 2.026713 + - -0.333901 + - -1.273292 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.48480049345196 + value: 55.48480049345194 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index d1c983bf29..e4a0908e42 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -204,6 +204,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.54328113394624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.857721 + - -1.0e-06 + - 0.0 + - - -0.501727 + - -1.0e-06 + - -0.647428 + - - -0.501727 + - -1.0e-06 + - 0.647428 + - - 1.464021 + - 0.919122 + - 0.0 + - - 1.464021 + - -0.919124 + - 0.0 + - - -1.046929 + - -1.0e-06 + - -1.586516 + - - -1.046929 + - -1.0e-06 + - 1.586516 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index ebad197ea7..5a0c5f6589 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -162,6 +162,45 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 126.81156591204655 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.663056 + - 0.0 + - 0.320583 + - - 0.0 + - 0.0 + - -0.931246 + - - -0.663056 + - 0.0 + - 0.320583 + - - 1.609062 + - 0.0 + - 0.860682 + - - -1.609062 + - 0.0 + - 0.860682 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -285,7 +324,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 116.12662524814915 + value: 116.12662524814913 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 3c48471044..5d523c70c6 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -121,13 +121,42 @@ calculated_data: - N - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.39938304555226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659651 + - -0.052906 + - 0.0 + - - -0.493373 + - 0.152058 + - 0.0 + - - -1.136679 + - -0.687195 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 59.5031890201371 + value: 59.503189020137086 class: ThermoData xyz_dict: coords: @@ -185,7 +214,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.17001757520069 + value: 57.170017575200674 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 0709cfb44b..8eddfd8f34 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 247.0438892710602 + value: 247.04388927106015 class: ThermoData xyz_dict: coords: @@ -97,7 +97,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 247.59072686601152 + value: 247.59072686601147 class: ThermoData xyz_dict: coords: @@ -120,6 +120,35 @@ calculated_data: - N - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 245.24918953097577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -9.0e-06 + - 0.654432 + - - 0.0 + - 1.8e-05 + - -0.437466 + - - 0.0 + - 4.3e-05 + - -1.48055 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -184,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 246.04015611713567 + value: 246.0401561171356 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index ac65234df4..423c94242b 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -3,13 +3,37 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 Br u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.669975222364177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.14847 + - - 0.0 + - 0.0 + - -1.14847 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.737656096055263 + value: 7.737656096055261 class: ThermoData xyz_dict: coords: @@ -57,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.254052406549665 + value: 7.254052406549663 class: ThermoData xyz_dict: coords: @@ -158,7 +182,7 @@ reference_data: uncertainty: 0.3 uncertainty_type: +|- units: kJ/mol - value: 190.2 + value: 190.20000000000002 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index af225f7611..523683c0fb 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.901976367246753 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.771814 + - - -1.594485 + - 0.0 + - -0.289712 + - - 1.594485 + - 0.0 + - -0.289712 + - - 0.0 + - 0.0 + - 1.942706 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -45,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.4228992326588 + value: -24.422899232658793 class: ThermoData xyz_dict: coords: @@ -79,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.34532529803411 + value: -26.3453252980341 class: ThermoData xyz_dict: coords: @@ -113,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.05897838383191 + value: -27.058978383831903 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index a8ed9a624b..9387e22d0c 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -99,6 +99,30 @@ calculated_data: symbols: - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.23762115749830404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.013532 + - - 0.0 + - 0.0 + - -1.013532 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -201,7 +225,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.39648213676177535 + value: -0.39648213676177524 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 3839626428..340909fbb5 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.99557835561107 + value: 56.99557835561106 class: ThermoData xyz_dict: coords: @@ -141,13 +141,47 @@ calculated_data: - C - C - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.04568316079268 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.248022 + - 0.000157 + - 5.0e-06 + - - 0.603058 + - 6.3e-05 + - 5.0e-06 + - - -0.603092 + - -5.0e-06 + - 5.0e-06 + - - -2.248055 + - -9.9e-05 + - 6.0e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.29326032999207 + value: 62.293260329992066 class: ThermoData xyz_dict: coords: @@ -215,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.2645092930551 + value: 60.264509293055085 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index 48a4787c1a..3340bb6098 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.460150761212873 + value: -22.460150761212866 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - Cl - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.22927209816553 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.759319 + - - -1.482841 + - 0.0 + - -0.216577 + - - 1.482841 + - 0.0 + - -0.216577 + - - 0.0 + - -0.901401 + - 1.380634 + - - 0.0 + - 0.901401 + - 1.380634 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -324,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.613616984065604 + value: -21.613616984065597 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 641d2e6096..e3125a0cd1 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -142,6 +142,40 @@ calculated_data: - Cl - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.058524285931288 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.106575 + - -0.680418 + - 0.0 + - - -0.017002 + - 0.172145 + - -1.475108 + - - -0.017002 + - 0.172145 + - 1.475108 + - - -0.202747 + - -1.726965 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index f23dc44a0b..055bd01667 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -1,6 +1,5 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 Cl u0 p3 c0 {3,S} 2 Cl u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} @@ -121,6 +120,35 @@ calculated_data: - C - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.0581612001674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.845894 + - - -1.406166 + - 0.0 + - -0.150515 + - - 1.406166 + - 0.0 + - -0.150515 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -156,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.17931201207044 + value: 57.179312012070426 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index d55b91afea..ed0c59f917 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -305,7 +305,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.40432447816665 + value: -47.404324478166636 class: ThermoData xyz_dict: coords: @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.967890617409694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.687413 + - 0.085049 + - -0.022385 + - - 1.37152 + - 0.812746 + - 0.194409 + - - 1.0e-06 + - -0.196127 + - -0.476892 + - - 1.0e-06 + - -1.474866 + - 0.313519 + - - -1.371519 + - 0.812746 + - 0.19441 + - - -2.687412 + - 0.08505 + - -0.022386 + - - 2.918956 + - -0.020668 + - -1.093123 + - - 2.632711 + - -0.919542 + - 0.421001 + - - 3.512839 + - 0.633194 + - 0.453918 + - - 1.163759 + - 0.951313 + - 1.266989 + - - 1.339309 + - 1.792148 + - -0.309548 + - - -1.339307 + - 1.792148 + - -0.309547 + - - -1.163758 + - 0.951311 + - 1.26699 + - - -2.632711 + - -0.919542 + - 0.420999 + - - -3.512838 + - 0.633194 + - 0.453917 + - - -2.918955 + - -0.020666 + - -1.093125 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -493,7 +587,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.0834123563226 + value: -36.08341235632258 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index 7c97c61db7..0b514638b2 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.779077700115927 + value: -23.77907770011592 class: ThermoData xyz_dict: coords: @@ -414,13 +414,112 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.591784158643964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-05 + - 1.300742 + - -0.339325 + - - 4.0e-06 + - -0.007808 + - 0.205477 + - - -1.210698 + - -0.668933 + - -0.255838 + - - -2.463652 + - -0.025818 + - 0.31176 + - - 1.21072 + - -0.668894 + - -0.255856 + - - 2.463662 + - -0.02574 + - 0.311724 + - - -2.4e-05 + - 1.871547 + - 0.435113 + - - -1.14241 + - -1.716878 + - 0.076228 + - - -1.253504 + - -0.678539 + - -1.365589 + - - -3.36213 + - -0.565717 + - -0.02095 + - - -2.546685 + - 1.016606 + - -0.025951 + - - -2.437854 + - -0.035225 + - 1.411896 + - - 1.14247 + - -1.716841 + - 0.076211 + - - 1.253511 + - -0.678499 + - -1.365608 + - - 3.362153 + - -0.565611 + - -0.020998 + - - 2.546658 + - 1.016687 + - -0.025986 + - - 2.437881 + - -0.035149 + - 1.411861 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.884831357596227 + value: -19.884831357596223 class: ThermoData xyz_dict: coords: @@ -519,7 +618,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.551374248244077 + value: -20.55137424824407 class: ThermoData xyz_dict: coords: @@ -618,7 +717,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.652787567198562 + value: -28.652787567198555 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index c9d4c1511e..9505758210 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.6912144548070562 + value: 0.691214454807056 class: ThermoData xyz_dict: coords: @@ -99,6 +99,30 @@ calculated_data: symbols: - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.04265733448838297 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.688459 + - - 0.0 + - 0.0 + - -0.688459 + isotopes: + - 19 + - 19 + symbols: + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 6496369b52..ae28a3d488 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -119.06545060473272 + value: -119.06545060473269 class: ThermoData xyz_dict: coords: @@ -162,13 +162,52 @@ calculated_data: - F - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -114.39482860254554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.343929 + - - 0.0 + - 1.070876 + - -1.118262 + - - 0.0 + - -1.070877 + - -1.118262 + - - -1.462191 + - 0.0 + - 0.654847 + - - 1.46219 + - 0.0 + - 0.654847 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -114.64118096627327 + value: -114.64118096627324 class: ThermoData xyz_dict: coords: @@ -324,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -118.50856927660085 + value: -118.50856927660082 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 4c4cdbb525..dbdd16497a 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.13426374072171 + value: 12.134263740721707 class: ThermoData xyz_dict: coords: @@ -141,6 +141,40 @@ calculated_data: - O - O - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.50771691265266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.434007 + - -0.118579 + - 0.475018 + - - 0.500933 + - 0.373827 + - -0.534246 + - - -0.500933 + - -0.373827 + - -0.534246 + - - -1.434007 + - 0.118579 + - 0.475018 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index 662b8b9f5e..105a4ad852 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -1,6 +1,5 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 F u0 p3 c0 {3,S} 2 F u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} @@ -40,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -46.434504832099556 + value: -46.43450483209954 class: ThermoData xyz_dict: coords: @@ -121,6 +120,35 @@ calculated_data: - C - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.62049003933655 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.592143 + - - -1.023902 + - 0.0 + - -0.196599 + - - 1.023902 + - 0.0 + - -0.196599 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -156,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.22966517352072 + value: -43.22966517352071 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 311c2c4491..5fba5fc4db 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -144.03836380332277 + value: -144.0383638033227 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -145.6200870695986 + value: -145.62008706959858 class: ThermoData xyz_dict: coords: @@ -141,6 +141,40 @@ calculated_data: - F - F - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -140.77674479198618 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.139305 + - 0.0 + - 0.0 + - - -0.627856 + - 1.05794 + - 0.0 + - - -0.627862 + - -1.057937 + - 0.0 + - - 1.310084 + - -3.0e-06 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -181,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -140.78433801542718 + value: -140.78433801542712 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 60794313ba..8acd46115a 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.825144653651925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.197876 + - 0.175679 + - -0.05039 + - - 1.005042 + - 0.185517 + - 0.022435 + - - 0.117609 + - 1.414039 + - 0.186668 + - - -1.282209 + - 1.054704 + - -0.289174 + - - -1.565942 + - -0.373152 + - 0.186727 + - - -0.009282 + - -1.300412 + - -0.028743 + - - 0.123803 + - 1.664384 + - 1.262052 + - - 0.578931 + - 2.254901 + - -0.348717 + - - -2.04431 + - 1.751976 + - 0.088086 + - - -1.318884 + - 1.086105 + - -1.389464 + - - -2.358894 + - -0.861158 + - -0.395466 + - - -1.854621 + - -0.396145 + - 1.248725 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -611,7 +685,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.201566635654636 + value: -33.20156663565462 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index ced9d9ecfc..7938c3d2bc 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.301516772867515 + value: -31.301516772867508 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.427000137085855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.354591 + - -0.267589 + - -0.063806 + - - 1.169731 + - -0.080869 + - -0.023169 + - - 0.141447 + - -1.20584 + - -0.184959 + - - -1.507555 + - -0.502677 + - 0.098244 + - - -0.928392 + - 1.188035 + - -0.31032 + - - 0.505029 + - 1.272553 + - 0.193074 + - - 0.248264 + - -1.627191 + - -1.198204 + - - 0.358857 + - -2.007789 + - 0.534617 + - - -0.98283 + - 1.351511 + - -1.397797 + - - -1.600339 + - 1.906056 + - 0.177367 + - - 0.520152 + - 1.455542 + - 1.281342 + - - 1.104347 + - 2.059892 + - -0.28531 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 1e035f513d..361b2a7227 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -99,6 +99,30 @@ calculated_data: symbols: - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.1991874131397684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.378915 + - - 0.0 + - 0.0 + - -0.378915 + isotopes: + - 1 + - 1 + symbols: + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -129,7 +153,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.9098339062614071 + value: -1.9098339062614067 class: ThermoData xyz_dict: coords: @@ -201,7 +225,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.22480639824807766 + value: -0.2248063982480776 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index 57500596f9..93d40523df 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -79.74257497124154 + value: -79.74257497124152 class: ThermoData xyz_dict: coords: @@ -330,6 +330,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.42499154755697 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.785273 + - -0.566106 + - 0.240078 + - - -0.973813 + - 0.171472 + - -0.635015 + - - 8.0e-06 + - 0.930175 + - 1.4e-05 + - - 0.973818 + - 0.171441 + - 0.635022 + - - 1.785267 + - -0.566125 + - -0.240091 + - - -2.514581 + - -1.116949 + - -0.367875 + - - -2.332959 + - 0.096752 + - 0.937237 + - - -1.198516 + - -1.283939 + - 0.838042 + - - -0.44236 + - 1.566205 + - 0.789615 + - - 0.442384 + - 1.566221 + - -0.789569 + - - 1.198499 + - -1.283933 + - -0.838074 + - - 2.332963 + - 0.096743 + - -0.937232 + - - 2.514567 + - -1.116996 + - 0.367846 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -573,7 +652,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.3845697157808 + value: -83.38456971578078 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 4e83f64b64..37a97411d9 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.675421598924846 + value: -4.675421598924844 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.7072968117775367 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.832095 + - -0.801449 + - 0.382356 + - - 0.907121 + - 0.491247 + - -0.495489 + - - -0.907115 + - 0.491255 + - 0.495486 + - - -1.832107 + - -0.801419 + - -0.382372 + - - 2.831119 + - -0.830144 + - -0.077676 + - - 1.358998 + - -1.785941 + - 0.263593 + - - 1.931676 + - -0.556892 + - 1.448175 + - - -1.931683 + - -0.55685 + - -1.44819 + - - -1.359025 + - -1.785919 + - -0.263618 + - - -2.831132 + - -0.830104 + - 0.077658 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 514abd1b2b..dede19fada 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -110.29032332314509 + value: -110.29032332314506 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -98.81588881278029 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.561109 + - 1.720541 + - -0.265469 + - - 0.015709 + - 0.538044 + - 0.379734 + - - 0.753317 + - -0.800321 + - -0.279021 + - - 2.127947 + - -0.936832 + - 0.029817 + - - -1.400117 + - 0.245638 + - -0.377624 + - - -2.143943 + - -0.871751 + - 0.080286 + - - 2.458412 + - -1.881206 + - -0.419871 + - - 2.715781 + - -0.108661 + - -0.396287 + - - 2.301592 + - -0.983909 + - 1.119712 + - - -2.170605 + - -0.917131 + - 1.182802 + - - -3.166758 + - -0.74099 + - -0.293162 + - - -1.722409 + - -1.809131 + - -0.311814 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index 1ca18fb988..7550faaf03 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.65010497512953 + value: -41.650104975129516 class: ThermoData xyz_dict: coords: @@ -246,13 +246,72 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.69751110145528 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163243 + - -0.191398 + - -4.9e-05 + - - 0.0 + - 0.573906 + - -2.6e-05 + - - -1.163243 + - -0.191398 + - 4.3e-05 + - - 1.233495 + - -0.84187 + - 0.89531 + - - 2.022019 + - 0.493624 + - -0.000103 + - - 1.233425 + - -0.841922 + - -0.895375 + - - -1.233424 + - -0.841869 + - 0.895408 + - - -1.233495 + - -0.841923 + - -0.895277 + - - -2.022019 + - 0.493623 + - 5.7e-05 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.97581141329724 + value: -40.97581141329722 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index 2f06a46524..5ddd36a5bf 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -165.80254307987667 + value: -165.8025430798766 class: ThermoData xyz_dict: coords: @@ -330,6 +330,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -150.42794754417 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.946324 + - -1.146935 + - -0.038686 + - - -0.951897 + - -0.452639 + - -0.791182 + - - 3.0e-06 + - 0.56814 + - 4.0e-06 + - - -0.754509 + - 1.245466 + - 1.015902 + - - 0.754522 + - 1.245462 + - -1.015893 + - - 0.951895 + - -0.452649 + - 0.791187 + - - 1.946313 + - -1.146957 + - 0.038689 + - - -2.473815 + - -1.780513 + - -0.760196 + - - -2.644177 + - -0.437293 + - 0.425884 + - - -1.479093 + - -1.771858 + - 0.737146 + - - 2.644168 + - -0.437321 + - -0.42589 + - - 2.473805 + - -1.780533 + - 0.760201 + - - 1.479073 + - -1.771881 + - -0.737135 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -494,7 +573,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -160.67382542462286 + value: -160.6738254246228 class: ThermoData xyz_dict: coords: @@ -652,7 +731,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -151.59796482737266 + value: -151.5979648273726 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index f640740442..5f5fcb8e6d 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.34871126663466 + value: -8.348711266634657 class: ThermoData xyz_dict: coords: @@ -246,6 +246,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.843768533208493 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.380594 + - -0.511306 + - -1.0e-05 + - - 0.0 + - 0.655474 + - 0.000495 + - - -1.380594 + - -0.511306 + - 4.5e-05 + - - 1.37101 + - -1.147178 + - 0.898132 + - - 2.306059 + - 0.080657 + - 0.000204 + - - 1.370964 + - -1.146455 + - -0.898663 + - - -1.370999 + - -1.146456 + - -0.898608 + - - -2.30606 + - 0.080656 + - 0.000294 + - - -1.370976 + - -1.147178 + - 0.898187 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -311,7 +370,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.103539618202596 + value: -5.1035396182025945 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index e69b115ad4..fc36436a01 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.19486246626824 + value: -35.194862466268226 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.953927782817367 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.358184 + - -0.801865 + - 0.179419 + - - -9.0e-06 + - 0.232113 + - -0.449287 + - - -7.2e-05 + - 1.475039 + - 0.384932 + - - 1.358271 + - -0.801727 + - 0.17942 + - - -2.286807 + - -0.265975 + - -0.056589 + - - -1.356142 + - -1.786316 + - -0.309687 + - - -1.252575 + - -0.893257 + - 1.269736 + - - 1.25267 + - -0.893132 + - 1.269737 + - - 1.35633 + - -1.786178 + - -0.309686 + - - 2.286839 + - -0.265743 + - -0.056586 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -465,7 +529,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.99617039687041 + value: -34.9961703968704 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 9b39a82dee..d44a9cd653 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.6262078726637496 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.209903 + - -0.219845 + - 0.020137 + - - -2.0e-06 + - 0.553247 + - -0.131638 + - - -1.209907 + - -0.219835 + - 0.020186 + - - 2.090771 + - 0.433492 + - -0.066656 + - - 1.285805 + - -0.771565 + - 0.983693 + - - 1.278613 + - -0.968697 + - -0.786347 + - - 1.4e-05 + - 1.333322 + - 0.519308 + - - -1.278656 + - -0.968687 + - -0.786296 + - - -1.285774 + - -0.771555 + - 0.983745 + - - -2.090774 + - 0.433508 + - -0.066571 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index eda6ff6e9c..8bfb715024 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.66193546820311 + value: 48.6619354682031 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.369286177502396 + value: 48.36928617750238 class: ThermoData xyz_dict: coords: @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 47.639306253627744 + value: 47.63930625362773 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index a0151a3472..8e3a83759a 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -204,13 +204,62 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.664869253292903 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.137534 + - -0.994056 + - 0.705984 + - - 1.223272 + - 0.015738 + - 0.096534 + - - 2.129114 + - 0.570149 + - -0.416542 + - - 0.000711 + - 0.812927 + - -0.000218 + - - -1.223245 + - 0.017799 + - -0.096554 + - - -1.139381 + - -0.992179 + - -0.705955 + - - -2.12801 + - 0.573786 + - 0.416718 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.089241264024109 + value: 12.089241264024105 class: ThermoData xyz_dict: coords: @@ -259,7 +308,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.4623062407448648 + value: -1.4623062407448646 class: ThermoData xyz_dict: coords: @@ -308,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.865159325578168 + value: 1.8651593255781675 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index 6b7c711ca4..37211a9691 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.05639884864164 + value: 11.056398848641638 class: ThermoData xyz_dict: coords: @@ -183,6 +183,50 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.952939590243558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.313635 + - -1.087933 + - 0.0 + - - 0.85952 + - 0.000876 + - 0.0 + - - 1.311273 + - 1.090667 + - 0.0 + - - -0.859293 + - -0.000988 + - 0.0 + - - -1.311046 + - -1.090779 + - 0.0 + - - -1.313408 + - 1.087821 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index 6e5be3c0bd..deff320fa0 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.70403447220539 + value: 24.704034472205382 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.351814491432613 + value: 24.351814491432606 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.716507341621686 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.556039 + - -1.213645 + - 0.0 + - - -0.610477 + - -0.025081 + - 0.0 + - - 0.996738 + - 0.723663 + - 0.0 + - - 1.743864 + - -0.133275 + - 0.0 + - - -1.525261 + - 0.734976 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index e74792f92f..bc82962099 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -99,6 +99,30 @@ calculated_data: symbols: - N - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.26872604994986543 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.548483 + - - 0.0 + - 0.0 + - -0.548483 + isotopes: + - 14 + - 14 + symbols: + - N + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -129,7 +153,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.095722057226799 + value: 1.0957220572267985 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index ed78973757..2203992ad6 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -120,6 +120,35 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.502641640244094 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.683424 + - 0.120334 + - 0.0 + - - -0.794061 + - -0.020094 + - 0.0 + - - 0.927552 + - -0.808904 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index 6eeb3ea64e..cbce6a888d 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -121,6 +121,35 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.205658188835594 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5856 + - 0.121915 + - 0.0 + - - -0.70779 + - -0.025014 + - 0.0 + - - 0.962344 + - -0.778336 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -156,7 +185,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.755840773957106 + value: 1.7558407739571056 class: ThermoData xyz_dict: coords: @@ -214,7 +243,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.0234246573368875 + value: 2.023424657336887 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index eefaa6b026..603ef76544 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -162,6 +162,45 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.441697678237862 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.722201 + - -3.4e-05 + - 0.0 + - - -0.438632 + - 0.732197 + - 0.0 + - - -0.438702 + - -0.732153 + - 0.0 + - - 1.30683 + - -6.1e-05 + - -0.931887 + - - 1.30683 + - -6.1e-05 + - 0.931887 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -324,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.817916882298274 + value: 5.817916882298272 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index 7a6a9f595b..1e53e64f4a 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.1404386827584036 + value: -0.14043868275840354 class: ThermoData xyz_dict: coords: @@ -100,13 +100,37 @@ calculated_data: symbols: - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.7302040957324362 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.595383 + - - 0.0 + - 0.0 + - -0.595383 + isotopes: + - 16 + - 16 + symbols: + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.9298563882499863 + value: -0.9298563882499862 class: ThermoData xyz_dict: coords: @@ -274,6 +298,6 @@ reference_data: zpe: class: ScalarQuantity units: kJ/mol - value: 9.419155 + value: 9.419155000000002 smiles: '[O][O]' symmetry_number: 2.0 diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index 025b8d7438..9d09038011 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.946110934048093 + value: 30.946110934048086 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.930862904094088 + value: 28.93086290409408 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.358329297095537 + value: 28.35832929709553 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.13131334334464 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.168114 + - -0.165569 + - 0.0 + - - 0.009982 + - 0.446592 + - 0.0 + - - -1.055581 + - -0.212437 + - 0.0 + - - -0.999871 + - -1.306042 + - 0.0 + - - -1.973675 + - 0.376464 + - 0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index 346e31cc0a..9d81424741 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.68058376705444 + value: -10.680583767054436 class: ThermoData xyz_dict: coords: @@ -120,6 +120,35 @@ calculated_data: - S - S - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.049484469905021 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.292407 + - -0.166876 + - 0.0 + - - -0.501158 + - 0.450441 + - 0.0 + - - -1.566053 + - -0.560591 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 5a8dc4c015..b410d72541 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.80815001783486 + value: 30.80815001783485 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.107323487929918 + value: 31.10732348792991 class: ThermoData xyz_dict: coords: @@ -100,6 +100,30 @@ calculated_data: symbols: - S - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.84624893363658 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.950519 + - - 0.0 + - 0.0 + - -0.950519 + isotopes: + - 32 + - 32 + symbols: + - S + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -130,7 +154,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.232517355492483 + value: 30.232517355492476 class: ThermoData xyz_dict: coords: @@ -154,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.21714119255132 + value: 31.217141192551313 class: ThermoData xyz_dict: coords: @@ -178,7 +202,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.020660081594773 + value: 31.020660081594766 class: ThermoData xyz_dict: coords: @@ -266,7 +290,7 @@ reference_data: zpe: class: ScalarQuantity units: kJ/mol - value: 4.33274 + value: 4.332740000000001 NIST Chemistry WebBook: class: ReferenceDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index 2ac8870abd..98c6f42aa9 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -225,13 +225,67 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.461592978917196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.761743 + - 1.0e-05 + - -3.7e-05 + - - 0.761743 + - -1.1e-05 + - 3.7e-05 + - - -1.164362 + - 0.043442 + - -1.023595 + - - -1.164458 + - -0.908105 + - 0.474099 + - - -1.164434 + - 0.864722 + - 0.549303 + - - 1.164458 + - 0.908104 + - -0.474099 + - - 1.164434 + - -0.864723 + - -0.549302 + - - 1.164362 + - -0.043442 + - 1.023595 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.37912959059782 + value: -18.379129590597813 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 3ecd9cb520..5782f731d0 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.397226520441315 + value: 28.397226520441308 class: ThermoData xyz_dict: coords: @@ -267,13 +267,77 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.19366668262054 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.151789 + - -0.236005 + - 2.1e-05 + - - 0.634804 + - 0.432515 + - 2.0e-05 + - - 0.386614 + - 1.735427 + - 2.0e-05 + - - -0.634814 + - -0.432518 + - 2.0e-05 + - - -0.386623 + - -1.73543 + - 2.0e-05 + - - -2.151798 + - 0.236002 + - 2.0e-05 + - - 1.154611 + - 2.393086 + - 2.0e-05 + - - -0.589074 + - 2.03658 + - 1.9e-05 + - - 0.589065 + - -2.036582 + - 2.0e-05 + - - -1.154621 + - -2.393089 + - 2.0e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.57629281744396 + value: 35.57629281744394 class: ThermoData xyz_dict: coords: @@ -401,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.031757662367504 + value: 22.0317576623675 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index 3791fd5e33..a612c155e8 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.937011358056425 + value: -10.937011358056422 class: ThermoData xyz_dict: coords: @@ -246,6 +246,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.125650189744151 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.639278 + - -0.349848 + - -0.057384 + - - 0.489777 + - 0.634858 + - 0.089934 + - - -1.167661 + - -0.107223 + - -0.090983 + - - 1.594759 + - -0.865998 + - -1.027359 + - - 1.610611 + - -1.115383 + - 0.733339 + - - 2.60663 + - 0.171844 + - 0.015571 + - - 0.529389 + - 1.400147 + - -0.700035 + - - 0.542231 + - 1.170154 + - 1.049624 + - - -1.098939 + - -0.913751 + - 0.988276 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 99a5508a00..a6c593e766 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.75203048518608 + value: -53.75203048518607 class: ThermoData xyz_dict: coords: @@ -246,6 +246,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.327727761829394 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.215995 + - -0.222288 + - -9.0e-06 + - - -0.09459 + - 0.536168 + - -3.0e-05 + - - -1.148438 + - -0.394449 + - 7.6e-05 + - - 1.285994 + - -0.864621 + - 0.890074 + - - 1.28594 + - -0.864762 + - -0.889995 + - - 2.069628 + - 0.471294 + - -9.0e-05 + - - -0.138398 + - 1.196615 + - 0.889416 + - - -0.138452 + - 1.196475 + - -0.889576 + - - -1.980244 + - 0.085148 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -429,7 +488,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.210123347203265 + value: -55.21012334720325 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index b2e9d7b550..564a9f21f5 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.125185220777038 + value: -27.12518522077703 class: ThermoData xyz_dict: coords: @@ -204,6 +204,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.263024728245586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.195848 + - -0.210365 + - 0.0 + - - 0.027906 + - 0.435945 + - 0.0 + - - -1.202835 + - -0.109205 + - 0.0 + - - 1.254923 + - -1.303152 + - 0.0 + - - 2.129388 + - 0.351926 + - 0.0 + - - -0.028687 + - 1.528552 + - 0.0 + - - -1.126634 + - -1.06979 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index fdc1ce55de..4b04d8fbe1 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -225,13 +225,67 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.548772528465285 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.172909 + - -0.203785 + - -3.0e-06 + - - -0.245409 + - 0.463261 + - 6.0e-06 + - - -1.238876 + - -0.370572 + - 8.6e-05 + - - 1.265362 + - -0.855842 + - 0.88854 + - - 1.265303 + - -0.855942 + - -0.888478 + - - 2.010048 + - 0.52694 + - -7.2e-05 + - - -0.174558 + - 1.212418 + - 0.892803 + - - -0.174617 + - 1.212317 + - -0.89288 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.008676367127467 + value: -31.00867636712746 class: ThermoData xyz_dict: coords: @@ -393,7 +447,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.02121224815128 + value: -41.021212248151265 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index 6eaccd5de6..c3d13f9249 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.845931820005989 + value: -1.8459318200059887 class: ThermoData xyz_dict: coords: @@ -340,7 +340,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.993344013556879 + value: -4.993344013556878 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index 56df0e2b05..e10ffaf3c8 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -330,6 +330,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.277780375909391 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.527602 + - -1.01536 + - -0.136354 + - - 1.802465 + - -0.122565 + - -0.029632 + - - 0.846868 + - 1.001666 + - 0.114163 + - - -0.424756 + - 0.701413 + - -0.344558 + - - -1.117758 + - -0.260085 + - 0.423837 + - - -2.491232 + - -0.457335 + - -0.175425 + - - 1.226769 + - 1.848443 + - -0.475477 + - - 0.84982 + - 1.305407 + - 1.180052 + - - -0.557362 + - -1.214681 + - 0.433693 + - - -1.192421 + - 0.086346 + - 1.474065 + - - -3.056704 + - -1.199576 + - 0.40569 + - - -2.409344 + - -0.814129 + - -1.211838 + - - -3.052434 + - 0.487987 + - -0.177736 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -573,7 +652,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.587745697346636 + value: -15.587745697346632 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index d8adde9ac7..6c7a6f66d4 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -330,6 +330,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.236147691151263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.052808 + - -0.586167 + - 2.0e-06 + - - 1.347861 + - 0.550776 + - -3.0e-06 + - - 0.014791 + - 0.702347 + - -1.4e-05 + - - -0.7847 + - -0.459181 + - -2.2e-05 + - - -2.238045 + - -0.040923 + - -3.5e-05 + - - 3.14129 + - -0.527249 + - 1.1e-05 + - - 1.599691 + - -1.578375 + - -4.0e-06 + - - 1.840603 + - 1.52742 + - 3.0e-06 + - - -0.549286 + - -1.072279 + - -0.890186 + - - -0.549302 + - -1.07228 + - 0.890146 + - - -2.467931 + - 0.560493 + - 0.891061 + - - -2.467918 + - 0.560487 + - -0.891138 + - - -2.888508 + - -0.927275 + - -3.6e-05 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -652,7 +731,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.783218311949437 + value: -27.783218311949433 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index 6bbf8af26b..0b16887a9a 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -100.22735531156279 + value: -100.22735531156276 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -103.9803348602286 + value: -103.98033486022857 class: ThermoData xyz_dict: coords: @@ -351,13 +351,97 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -95.71632231093425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.13239 + - -0.878018 + - -7.0e-06 + - - 1.035723 + - 0.153127 + - 5.0e-05 + - - -0.172677 + - -0.425123 + - 6.5e-05 + - - -1.301181 + - 0.447621 + - 9.5e-05 + - - -2.550577 + - -0.402291 + - 0.00015 + - - 1.195852 + - 1.344732 + - 6.8e-05 + - - 2.038286 + - -1.522441 + - 0.885464 + - - 3.106579 + - -0.377586 + - 0.000116 + - - 2.0384 + - -1.522197 + - -0.885669 + - - -1.251291 + - 1.102211 + - -0.884489 + - - -1.251228 + - 1.102233 + - 0.884658 + - - -2.587256 + - -1.04513 + - 0.891418 + - - -3.442137 + - 0.241041 + - 0.000168 + - - -2.587314 + - -1.045161 + - -0.891093 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -95.76137063141988 + value: -95.76137063141985 class: ThermoData xyz_dict: coords: @@ -609,7 +693,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -105.22020973858908 + value: -105.22020973858905 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index 12fba6ec3a..bf82737d62 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -9,13 +9,67 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.246270359974575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.062101 + - -0.400742 + - -1.1e-05 + - - 1.002747 + - 0.680729 + - -7.0e-05 + - - -0.803341 + - -0.056342 + - 0.000467 + - - 1.981239 + - -1.0396 + - -0.890873 + - - 3.060052 + - 0.065792 + - -0.000325 + - - 1.981593 + - -1.039157 + - 0.891201 + - - 1.064209 + - 1.318134 + - 0.890753 + - - 1.063859 + - 1.317694 + - -0.891231 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.167673169736968 + value: -13.167673169736965 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 1c3fbc3898..01374378c7 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -289,7 +289,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -120.66348104789505 + value: -120.66348104789503 class: ThermoData xyz_dict: coords: @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -107.81802141573505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.783184 + - -0.014627 + - -0.518239 + - - 1.579097 + - 0.834467 + - -0.173776 + - - 0.86305 + - 0.270062 + - 0.940776 + - - -0.478812 + - -0.583913 + - 0.654405 + - - -0.29545 + - -1.412756 + - -0.540011 + - - -1.356398 + - 0.746827 + - 0.153176 + - - -2.55359 + - 0.469123 + - -0.549938 + - - 3.44166 + - -0.130395 + - 0.354565 + - - 2.461721 + - -1.009769 + - -0.855117 + - - 3.358706 + - 0.460465 + - -1.326693 + - - 0.89834 + - 0.935518 + - -1.031971 + - - 1.867172 + - 1.844234 + - 0.150128 + - - -2.365947 + - -0.177553 + - -1.420844 + - - -2.942078 + - 1.436215 + - -0.892824 + - - -3.308476 + - -0.004498 + - 0.101686 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -467,7 +556,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.21767254904617 + value: -107.21767254904614 class: ThermoData xyz_dict: coords: @@ -734,7 +823,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -110.76269667224437 + value: -110.76269667224435 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index 9779addd2b..a83b0bd044 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -435,6 +435,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.959862379798993 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.451368 + - -0.210275 + - 0.721012 + - - -1.536448 + - -0.839449 + - -0.322165 + - - -0.651854 + - 0.1567 + - -1.069832 + - - 0.465427 + - 1.16156 + - -0.040729 + - - 1.45817 + - -0.116013 + - 0.790118 + - - 2.274805 + - -1.003193 + - -0.137659 + - - -1.868343 + - 0.321013 + - 1.487784 + - - -3.066892 + - -0.97278 + - 1.220638 + - - -3.13178 + - 0.522813 + - 0.259158 + - - -2.139565 + - -1.375776 + - -1.074674 + - - -0.90364 + - -1.61033 + - 0.149992 + - - -0.066882 + - -0.357003 + - -1.848611 + - - -1.273034 + - 0.905599 + - -1.587232 + - - 2.119312 + - 0.459518 + - 1.455976 + - - 0.808174 + - -0.719198 + - 1.443983 + - - 2.908984 + - -1.689464 + - 0.444964 + - - 1.628965 + - -1.619912 + - -0.781059 + - - 2.923358 + - -0.398843 + - -0.788816 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index 0c3476c62a..18e0469953 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.11548229979323 + value: 29.11548229979322 class: ThermoData xyz_dict: coords: @@ -205,6 +205,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.781344874361857 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.692035 + - 8.1e-05 + - -0.004227 + - - 0.793378 + - 0.000121 + - -0.026914 + - - -1.111144 + - -0.886198 + - -0.506097 + - - -1.110878 + - 0.89748 + - -0.486146 + - - -1.088918 + - -0.011473 + - 1.031399 + - - 1.355682 + - -0.935049 + - 0.03207 + - - 1.355941 + - 0.933681 + - 0.051803 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -358,7 +407,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.967054618803704 + value: 28.967054618803697 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index a49c4d6f44..a702c68ea5 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -435,13 +435,117 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.962796879714094 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.320946 + - 0.007263 + - -0.236416 + - - 1.631064 + - 1.20913 + - -0.082974 + - - 0.266019 + - 1.201172 + - 0.199237 + - - -0.435009 + - -0.002718 + - 0.334705 + - - 0.270271 + - -1.201505 + - 0.177649 + - - 1.635311 + - -1.199601 + - -0.104624 + - - -1.924031 + - -0.007708 + - 0.588115 + - - -2.739495 + - 0.000862 + - -0.707209 + - - 3.391013 + - 0.011119 + - -0.4551 + - - 2.159969 + - 2.160048 + - -0.18068 + - - -0.267325 + - 2.148467 + - 0.320902 + - - -0.259731 + - -2.152706 + - 0.282273 + - - 2.167559 + - -2.146739 + - -0.219383 + - - -2.190745 + - -0.895153 + - 1.184213 + - - -2.194299 + - 0.869129 + - 1.198137 + - - -2.507682 + - -0.881433 + - -1.323197 + - - -2.511258 + - 0.893684 + - -1.309199 + - - -3.819858 + - -0.002978 + - -0.497825 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.305756422927253 + value: 29.305756422927246 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 476a3f25f6..a40d6165c6 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -435,6 +435,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.582216245515163 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.449359 + - -0.343582 + - 0.073584 + - - 1.313779 + - 0.6213 + - -0.25085 + - - -0.011706 + - 0.210348 + - 0.367591 + - - -0.710235 + - -1.076666 + - -0.135719 + - - -2.06378 + - -0.343443 + - -0.01933 + - - -1.293336 + - 0.99423 + - 0.001787 + - - 3.394697 + - -0.029443 + - -0.39342 + - - 2.220976 + - -1.359523 + - -0.285954 + - - 2.617589 + - -0.407935 + - 1.160418 + - - 1.573948 + - 1.637283 + - 0.093489 + - - 1.187555 + - 0.692652 + - -1.345983 + - - 0.093706 + - 0.164986 + - 1.465902 + - - -0.571868 + - -2.002274 + - 0.442526 + - - -0.4484 + - -1.281236 + - -1.18705 + - - -2.55443 + - -0.545963 + - 0.944694 + - - -2.800071 + - -0.497934 + - -0.821429 + - - -1.213651 + - 1.433077 + - -1.005983 + - - -1.633543 + - 1.777555 + - 0.695439 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -753,7 +857,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.569915793717233 + value: -6.5699157937172314 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index 124d34a9e5..70de6fc3be 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -92.25598241219627 + value: -92.25598241219625 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.57018866521565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.41445 + - -0.582169 + - -0.171026 + - - 0.740885 + - 0.561913 + - 0.267465 + - - -0.680851 + - 0.591192 + - -0.258668 + - - -1.302392 + - -0.588815 + - 0.200498 + - - 0.816312 + - -1.318209 + - 0.005498 + - - 1.290133 + - 1.444253 + - -0.09567 + - - 0.710009 + - 0.622793 + - 1.374286 + - - -0.653785 + - 0.625163 + - -1.364119 + - - -1.201266 + - 1.499778 + - 0.10115 + - - -2.120304 + - -0.725598 + - -0.28249 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -401,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.47650515304879 + value: -90.47650515304876 class: ThermoData xyz_dict: coords: @@ -529,7 +593,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -86.77740714406691 + value: -86.77740714406688 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index c81267cc1d..339bf3a567 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.863581778911497 + value: 13.863581778911493 class: ThermoData xyz_dict: coords: @@ -183,6 +183,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.028331630965784 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.664988 + - -3.7e-05 + - 0.0 + - - -0.665009 + - 7.0e-06 + - -2.0e-06 + - - 1.239061 + - 0.931047 + - 0.0 + - - 1.238999 + - -0.931159 + - 0.0 + - - -1.23902 + - 0.931129 + - -2.0e-06 + - - -1.239082 + - -0.931077 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index 54f9bb8598..1dc9156145 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.4170963901045872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.457427 + - -0.556107 + - -0.235031 + - - 0.732315 + - 0.589645 + - 0.275942 + - - -0.680209 + - 0.59553 + - -0.29365 + - - -1.394986 + - -0.60355 + - 0.122186 + - - 2.32105 + - -0.704467 + - 0.280104 + - - 0.872329 + - -1.379903 + - -0.095765 + - - 1.241029 + - 1.521179 + - -0.025629 + - - 0.655011 + - 0.625234 + - 1.386713 + - - -0.602667 + - 0.583774 + - -1.392491 + - - -1.183294 + - 1.542742 + - -0.011696 + - - -1.678652 + - -0.531085 + - 1.09754 + - - -2.243721 + - -0.734131 + - -0.421351 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -537,7 +611,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.845587643476282 + value: -6.84558764347628 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index 88714f2094..04820cf9ae 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.20332064905857 + value: 84.20332064905854 class: ThermoData xyz_dict: coords: @@ -146,7 +146,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.39614546029337 + value: 84.39614546029334 class: ThermoData xyz_dict: coords: @@ -184,13 +184,57 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 86.12216594582618 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.844416 + - 0.1594 + - -0.00052 + - - -0.611096 + - -0.024145 + - -0.000113 + - - 1.693654 + - -0.529286 + - 0.000646 + - - -0.961656 + - -0.58072 + - -0.890946 + - - -1.132345 + - 0.947754 + - -0.001855 + - - -0.96157 + - -0.577478 + - 0.89277 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 86.14778396646673 + value: 86.1477839664667 class: ThermoData xyz_dict: coords: @@ -234,7 +278,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 85.97613279641014 + value: 85.97613279641011 class: ThermoData xyz_dict: coords: @@ -322,7 +366,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.74831363640287 + value: 84.74831363640284 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index 3fada94b5f..f68c834fc3 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -91,7 +91,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 119.5059538343408 + value: 119.50595383434077 class: ThermoData xyz_dict: coords: @@ -163,6 +163,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 122.68696141715449 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.941279 + - 1.0e-06 + - -0.041601 + - - 0.497777 + - 0.0 + - -0.020101 + - - 0.563726 + - -1.2e-05 + - 1.099649 + - - 1.011935 + - -0.916234 + - -0.369684 + - - 1.011936 + - 0.91624 + - -0.369665 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -208,7 +247,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 121.61799169624696 + value: 121.61799169624693 class: ThermoData xyz_dict: coords: @@ -286,7 +325,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 118.73184091615278 + value: 118.73184091615275 class: ThermoData xyz_dict: coords: @@ -325,7 +364,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 121.45164446903887 + value: 121.45164446903884 class: ThermoData xyz_dict: coords: @@ -387,5 +426,5 @@ reference_data: units: kJ/mol value: 504.86 class: ThermoData -smiles: '[C]C' +smiles: '[CH2]C' symmetry_number: 3.0 diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 7687f9b486..c01dab779e 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -1,9 +1,9 @@ RMG_version: 3.0.0 adjacency_list: | - 1 C u0 p1 c-1 {2,S} {3,D} - 2 H u0 p0 c0 {1,S} - 3 C u0 p0 c0 {1,D} {4,D} - 4 O u0 p2 c0 {3,D} + 1 O u0 p2 c0 {3,D} + 2 C u0 p1 c-1 {3,D} {4,S} + 3 C u0 p0 c0 {1,D} {2,D} + 4 H u0 p0 c0 {2,S} calculated_data: ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) : class: CalculatedDataEntry @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.600482413832193 + value: -9.60048241383219 class: ThermoData xyz_dict: coords: @@ -141,6 +141,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.7571762080064612 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.239563 + - -0.055823 + - 0.0 + - - -0.014104 + - 0.023855 + - 0.0 + - - -1.234718 + - -0.013697 + - 0.0 + - - 2.194657 + - 0.441716 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -249,7 +283,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.567523635551937 + value: -7.567523635551935 class: ThermoData xyz_dict: coords: @@ -340,5 +374,5 @@ reference_data: units: kJ/mol value: -47.26 class: ThermoData -smiles: '[CH-]=C=O' +smiles: '[C-]=C=O' symmetry_number: 1.0 diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index 77c8df9bb5..78f51e2124 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -141,6 +141,40 @@ calculated_data: - C - F - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.687166466431012 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.0e-05 + - 1.287677 + - - 0.0 + - -1.3e-05 + - 0.085807 + - - 0.0 + - 6.0e-06 + - -1.185896 + - - 1.0e-06 + - 3.0e-05 + - 2.36041 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -215,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.89063364569851 + value: 26.890633645698507 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index 0c362c88a5..c18d118556 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.79116267133385 + value: -20.791162671333844 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.780091333138433 + value: -25.780091333138426 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.668587952742974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.83128 + - 3.0e-06 + - 0.0 + - - 1.13102 + - 1.206617 + - 0.0 + - - -0.26302 + - 1.214977 + - 0.0 + - - -0.93841 + - -3.0e-06 + - 0.0 + - - -0.263016 + - -1.214979 + - 0.0 + - - 1.131025 + - -1.206615 + - 0.0 + - - -2.272553 + - -5.0e-06 + - 0.0 + - - 2.922795 + - 5.0e-06 + - 0.0 + - - 1.673228 + - 2.154584 + - 0.0 + - - -0.833555 + - 2.145022 + - 0.0 + - - -0.833547 + - -2.145027 + - 0.0 + - - 1.673236 + - -2.154579 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index d8182517b8..dc13ce4c21 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -121,6 +121,35 @@ calculated_data: - F - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.219216930259137 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.185973 + - -0.173259 + - 0.0 + - - -0.238878 + - 0.50651 + - 0.0 + - - -1.093179 + - -0.311745 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -156,7 +185,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.8007696931567043 + value: 3.8007696931567034 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index dffde64f45..82894f41f8 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -225,6 +225,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.75804993852661 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.186755 + - -0.22234 + - 0.0 + - - -0.118896 + - 0.537861 + - 0.0 + - - -1.181566 + - -0.336848 + - 6.0e-06 + - - 2.035578 + - 0.477556 + - -5.0e-06 + - - 1.26407 + - -0.861224 + - -0.891572 + - - 1.264075 + - -0.861217 + - 0.891577 + - - -0.203093 + - 1.180846 + - 0.892532 + - - -0.203098 + - 1.180839 + - -0.892537 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -285,7 +339,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -62.51212990180654 + value: -62.51212990180653 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 70a56c941c..6943e84444 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -162,6 +162,45 @@ calculated_data: - F - F - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -163.4614700897419 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.6e-05 + - 2.4e-05 + - -0.333005 + - - 0.589294 + - -1.097548 + - 0.127716 + - - -1.245202 + - 0.038436 + - 0.127899 + - - 0.655864 + - 1.059127 + - 0.1278 + - - -3.0e-05 + - 7.2e-05 + - -1.434876 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index d8b9295343..5e07fcedfb 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -98,7 +98,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.84812649486755 + value: -42.848126494867536 class: ThermoData xyz_dict: coords: @@ -121,6 +121,35 @@ calculated_data: - F - C - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.50283476054004 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.089324 + - -0.119928 + - 0.0 + - - -0.118338 + - 0.401472 + - 0.0 + - - -1.139094 + - -0.165566 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -214,7 +243,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.53642794310948 + value: -42.53642794310947 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index bb4696d06a..57d7cc7833 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -1,6 +1,5 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 F u0 p3 c0 {2,S} 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} @@ -121,13 +120,42 @@ calculated_data: - C - F - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.96212420303942 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.690836 + - 0.189708 + - 0.0 + - - -0.586787 + - -0.027362 + - 0.0 + - - 1.118671 + - -0.858556 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.79091759639989 + value: 36.79091759639988 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index c546cf86b7..68efe0a862 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.159868792814045 + value: 57.15986879281403 class: ThermoData xyz_dict: coords: @@ -100,6 +100,30 @@ calculated_data: symbols: - C - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.025241858069236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.76047 + - - 0.0 + - 0.0 + - -0.506171 + isotopes: + - 12 + - 19 + symbols: + - C + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -249,5 +273,5 @@ reference_data: units: kJ/mol value: 246.74 class: ThermoData -smiles: '[C]F' +smiles: '[CH2]F' symmetry_number: 1.0 diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 016df2609b..21a1371301 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -100,13 +100,37 @@ calculated_data: symbols: - O - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.503533525332685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.701068 + - - 0.0 + - 0.0 + - -0.622448 + isotopes: + - 16 + - 19 + symbols: + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.334859902520925 + value: 26.33485990252092 class: ThermoData xyz_dict: coords: @@ -154,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.90151819645911 + value: 23.901518196459104 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index 5b642ad127..14537e4a57 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -1,10 +1,10 @@ RMG_version: 3.0.0 adjacency_list: | multiplicity 2 - 1 C u0 p0 c0 {2,D} {3,S} {4,S} - 2 O u1 p1 c+1 {1,D} - 3 H u0 p0 c0 {1,S} - 4 H u0 p0 c0 {1,S} + 1 O u1 p1 c+1 {2,D} + 2 C u0 p0 c0 {1,D} {3,S} {4,S} + 3 H u0 p0 c0 {2,S} + 4 H u0 p0 c0 {2,S} calculated_data: ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) : class: CalculatedDataEntry @@ -216,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 222.932702758969 + value: 222.93270275896893 class: ThermoData xyz_dict: coords: @@ -253,14 +253,14 @@ default_xyz_chemistry: method: wb97mv software: qchem formula: CH2O -inchi: InChI=1S/CH2O/c1-2/h1H2/q+1 -inchi_key: SAJCHROCEMQFHF-UHFFFAOYSA-N +inchi: InChI=1S/CH2O/c1-2/h1H2/p+1 +inchi_key: WSFSSNUMVMOOMR-UHFFFAOYSA-O index: 61 label: Formaldehyde cation molecular_weight: class: ScalarQuantity units: amu - value: 30.025979271158576 + value: 30.02598178456637 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 1c5fa6daaa..1c4e24d32b 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.79065006160858 + value: -24.790650061608574 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.779746513536818 + value: -25.77974651353681 class: ThermoData xyz_dict: coords: @@ -141,13 +141,47 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.94181145695409 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.517156 + - - 0.0 + - 0.0 + - -0.679095 + - - 0.943743 + - 0.0 + - 1.116807 + - - -0.943743 + - 0.0 + - 1.116807 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.035905299576843 + value: -24.035905299576836 class: ThermoData xyz_dict: coords: @@ -283,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.98813823133345 + value: -22.988138231333448 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 08564e4f42..afc48bc33c 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -110.73349788004751 + value: -110.73349788004748 class: ThermoData xyz_dict: coords: @@ -141,13 +141,47 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -100.51069957985499 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.30183 + - - -1.131541 + - 0.0 + - -0.211097 + - - 1.131541 + - 0.0 + - -0.211097 + - - 0.0 + - 0.0 + - 1.467518 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -100.77546274146368 + value: -100.77546274146367 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index 3b8bd0ca56..b9970bcbe0 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -87.67388150961213 + value: -87.6738815096121 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -89.45105034704683 + value: -89.45105034704682 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.5266175512011 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.128502 + - -0.396523 + - 0.000182 + - - -1.123629 + - 0.26627 + - 6.1e-05 + - - 1.112846 + - 0.088537 + - 0.000397 + - - -0.099598 + - -1.504969 + - 0.000131 + - - 1.045975 + - 1.056116 + - 0.000434 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -207,7 +246,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -84.50685955393111 + value: -84.50685955393108 class: ThermoData xyz_dict: coords: @@ -246,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -88.71673971261795 + value: -88.71673971261792 class: ThermoData xyz_dict: coords: @@ -324,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -85.85396409506166 + value: -85.85396409506163 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index a60e7adf76..7774535ff4 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -1,8 +1,8 @@ RMG_version: 3.0.0 adjacency_list: | - 1 C u0 p1 c-1 {2,S} {3,D} - 2 H u0 p0 c0 {1,S} - 3 O u0 p2 c0 {1,D} + 1 O u0 p2 c0 {2,D} + 2 C u0 p1 c-1 {1,D} {3,S} + 3 H u0 p0 c0 {2,S} calculated_data: ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) : class: CalculatedDataEntry @@ -120,13 +120,42 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.305998703255783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.571283 + - 0.240564 + - 0.0 + - - -0.618355 + - -0.04249 + - 0.0 + - - 1.278419 + - -0.868669 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.114638707862907 + value: 13.114638707862904 class: ThermoData xyz_dict: coords: @@ -294,5 +323,5 @@ reference_data: units: kJ/mol value: 12.02 class: ThermoData -smiles: '[CH-]=O' +smiles: '[C-]=O' symmetry_number: 1.0 diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 886d34d129..dcd46e030e 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -141,6 +141,40 @@ calculated_data: - O - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.01836007506138 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6818 + - -0.421971 + - 0.0 + - - 1.586332 + - 0.332722 + - 0.0 + - - -1.018358 + - 0.078289 + - 0.0 + - - 0.749921 + - -1.527796 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -181,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.25543968343231 + value: -41.25543968343229 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 0f369ef54e..af799158e6 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -141,6 +141,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.88852392747003 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.080387 + - -0.193809 + - 0.0 + - - -0.123128 + - 0.371319 + - 0.0 + - - -1.123529 + - -0.248843 + - 0.0 + - - -0.015979 + - 1.473138 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index 1b9bdcc730..3870c9e3a8 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -121,6 +121,35 @@ calculated_data: - C - H - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.30702249180036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.556704 + - -0.175216 + - 0.0 + - - 1.36621 + - 0.617293 + - 0.0 + - - -0.593743 + - 0.052015 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index 481b5fbf28..c067d54e0c 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -142,6 +142,40 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.352633493634947 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.06129 + - -0.225072 + - -6.0e-06 + - - -1.168708 + - 0.221708 + - 7.0e-06 + - - 1.141654 + - 0.122933 + - 4.0e-06 + - - 0.088346 + - -1.381666 + - -3.8e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -182,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.004572930626445 + value: -31.004572930626438 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index d3b6d6cbdb..2bc86dcd7d 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -141,6 +141,40 @@ calculated_data: - N - C - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.46410248785004 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.074238 + - -0.1196 + - 0.0 + - - -0.228128 + - 0.01508 + - 0.0 + - - -1.402904 + - 0.009488 + - 0.0 + - - 1.437968 + - 0.778546 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 981fc2f17d..7ecc270de1 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.4397625367718 + value: 57.43976253677179 class: ThermoData xyz_dict: coords: @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.87598941270083 + value: 53.87598941270082 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.60195518694508 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.101456 + - -1.2e-05 + - 0.0 + - - 0.760191 + - -2.0e-06 + - 0.0 + - - -0.126342 + - 1.179034 + - 0.0 + - - -1.403301 + - 0.736787 + - 0.0 + - - -1.403312 + - -0.736759 + - 0.0 + - - -0.12636 + - -1.179025 + - 0.0 + - - 2.669033 + - 0.934223 + - 0.0 + - - 2.669019 + - -0.934256 + - 0.0 + - - 0.218413 + - 2.212453 + - 0.0 + - - -2.301018 + - 1.355679 + - 0.0 + - - -2.301038 + - -1.355637 + - 0.0 + - - 0.21838 + - -2.21245 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -389,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 69.5625800374443 + value: 69.56258003744428 class: ThermoData xyz_dict: coords: @@ -611,7 +685,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 66.57981587077688 + value: 66.57981587077687 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index c8cfb6dbfd..7c64834eec 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -246,6 +246,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.094776754806021 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000256 + - -1.148945 + - 0.0 + - - -1.08663 + - -0.352294 + - 0.0 + - - -0.717039 + - 0.957794 + - 0.0 + - - 0.716639 + - 0.958105 + - 0.0 + - - 1.086798 + - -0.351823 + - 0.0 + - - -2.050423 + - -0.853623 + - 0.0 + - - -1.380874 + - 1.818794 + - 0.0 + - - 1.380103 + - 1.81939 + - 0.0 + - - 2.050807 + - -0.852737 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -488,7 +547,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.3765499860785275 + value: 1.376549986078527 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index 7c386e5914..d5d7f979b2 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.73875941884248 + value: -47.73875941884246 class: ThermoData xyz_dict: coords: @@ -183,13 +183,57 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.92405210893584 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.716405 + - -0.174808 + - 0.0 + - - 0.657507 + - 0.386724 + - 0.0 + - - -0.657511 + - -0.386726 + - 0.0 + - - -1.716408 + - 0.174806 + - 0.0 + - - 0.54074 + - 1.497959 + - 0.0 + - - -0.540744 + - -1.497961 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.95153505178197 + value: -43.95153505178195 class: ThermoData xyz_dict: coords: @@ -321,7 +365,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.80412190914294 + value: -48.804121909142935 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index 60a8a4a87a..9b87a101f1 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -183,6 +183,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.270298388251273 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.698054 + - 0.074494 + - 0.094597 + - - -0.698044 + - 0.074604 + - -0.094508 + - - 1.14775 + - 0.316886 + - -0.784457 + - - 1.063735 + - -0.83191 + - 0.388483 + - - -1.063742 + - -0.831489 + - -0.389327 + - - -1.147735 + - 0.3161 + - 0.784795 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index d50269adae..1dc128cfd3 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.033512586184145 + value: 35.03351258618413 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.653286509703875 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.176486 + - 0.26778 + - 0.000835 + - - 0.862074 + - 0.696144 + - 0.000355 + - - -0.180926 + - -0.184343 + - -0.000109 + - - 0.169448 + - -1.481041 + - -8.8e-05 + - - -1.756363 + - 0.366984 + - -0.000651 + - - 2.670963 + - 0.587742 + - 0.831789 + - - 2.671618 + - 0.587896 + - -0.829668 + - - 0.609203 + - 1.679169 + - 0.00036 + - - -0.563179 + - -2.173897 + - -0.000424 + - - 1.152059 + - -1.728124 + - 0.000261 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -529,7 +593,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.59191785742378 + value: 22.591917857423773 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index 00ff0639b5..18522f2242 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -52,7 +52,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.563694850146575 + value: 54.56369485014656 class: ThermoData xyz_dict: coords: @@ -163,13 +163,52 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.610131912564945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.585326 + - -0.025244 + - 0.072366 + - - -0.736858 + - 0.155575 + - -0.029548 + - - 1.021081 + - -0.904984 + - -0.199711 + - - 1.136661 + - 0.796245 + - -0.152539 + - - -1.149854 + - -0.782987 + - 0.029208 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.61872403436669 + value: 54.61872403436668 class: ThermoData xyz_dict: coords: @@ -247,7 +286,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 49.476416123020066 + value: 49.47641612302005 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index 26c325f848..d91191e03d 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -141,6 +141,40 @@ calculated_data: - N - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.4145167589511 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110448 + - -0.134725 + - 0.0 + - - -0.110016 + - 0.018618 + - 0.0 + - - -1.238586 + - 0.006424 + - 0.0 + - - 1.583213 + - 0.771425 + - 0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -181,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.12165495154027 + value: 61.12165495154026 class: ThermoData xyz_dict: coords: @@ -249,7 +283,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 68.91573190350977 + value: 68.91573190350975 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index 01d3dd9d96..f0a9a2b42d 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.179500297751959 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.040615 + - - 0.0 + - 0.0 + - -1.380183 + isotopes: + - 79 + - 1 + symbols: + - Br + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -158,7 +182,7 @@ reference_data: uncertainty: 0.2 uncertainty_type: +|- units: kJ/mol - value: 362.4 + value: 362.40000000000003 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index 13dd9dfb7b..c81adb97ef 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.17067596826322 + value: -22.170675968263215 class: ThermoData xyz_dict: coords: @@ -99,6 +99,30 @@ calculated_data: symbols: - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.98751161255269 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.073969 + - - 0.0 + - 0.0 + - -1.210922 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index 85f9e6ed83..edad93ccce 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -120,6 +120,35 @@ calculated_data: - C - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.33178888708568 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -2.0e-06 + - -0.494699 + - - 0.0 + - 1.0e-06 + - 0.657647 + - - 0.0 + - -5.0e-06 + - -1.573289 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 41087b9e33..6946821430 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -99,6 +99,30 @@ calculated_data: symbols: - F - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.82313386608542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.09004 + - - 0.0 + - 0.0 + - -0.828937 + isotopes: + - 19 + - 1 + symbols: + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index bed19b2e6d..eec55727f4 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -120,13 +120,42 @@ calculated_data: - C - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.644603561503196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 5.0e-06 + - 0.743445 + - - 0.0 + - -0.000197 + - -0.427957 + - - 0.0 + - -0.000323 + - -1.431179 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.625983859387325 + value: 48.62598385938732 class: ThermoData xyz_dict: coords: @@ -184,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.0950291275272 + value: 45.09502912752719 class: ThermoData xyz_dict: coords: @@ -242,7 +271,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.51291021009999 + value: 48.512910210099975 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index b68c46b925..53848a190b 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.679848260761357 + value: -29.679848260761354 class: ThermoData xyz_dict: coords: @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.842753534389175 + value: -30.84275353438917 class: ThermoData xyz_dict: coords: @@ -141,13 +141,47 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.00800410763419 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.697813 + - -0.123305 + - -0.035509 + - - 0.697813 + - 0.123305 + - -0.035509 + - - -1.023869 + - 0.643024 + - 0.453627 + - - 1.023869 + - -0.643024 + - 0.453627 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.17432625192229 + value: -29.174326251922285 class: ThermoData xyz_dict: coords: @@ -181,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.565168028616412 + value: -28.565168028616405 class: ThermoData xyz_dict: coords: @@ -215,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.637568973283173 + value: -30.637568973283166 class: ThermoData xyz_dict: coords: @@ -249,7 +283,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.62903438001053 + value: -30.629034380010523 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index 765ba63fd0..7764f1b6b2 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.769862824527924 + value: -5.769862824527922 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.837592830693228 + value: -4.837592830693226 class: ThermoData xyz_dict: coords: @@ -120,6 +120,35 @@ calculated_data: - S - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.5857016527973204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.10535 + - - -0.974509 + - 0.0 + - -0.82554 + - - 0.974509 + - 0.0 + - -0.82554 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -184,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.084644570929057 + value: -6.084644570929055 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 75998393bf..3866cc1ce1 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.355294560159205 + value: -30.355294560159198 class: ThermoData xyz_dict: coords: @@ -99,6 +99,30 @@ calculated_data: symbols: - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.264561088777208 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.113874 + - - 0.0 + - 0.0 + - -0.864413 + isotopes: + - 16 + - 1 + symbols: + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -177,7 +201,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.301489061143904 + value: -30.301489061143897 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 010fb76ffe..eceda80049 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -142,6 +142,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.12875954720664 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.10914 + - -0.018353 + - 0.0 + - - -0.130287 + - 0.421648 + - 0.0 + - - -1.151243 + - -0.174626 + - 0.0 + - - 1.107289 + - -0.993402 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -182,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.018891334317196 + value: -38.01889133431718 class: ThermoData xyz_dict: coords: @@ -284,7 +318,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.35874196092426 + value: -38.358741960924256 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 42e872f09d..30bc64d0e1 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -82,7 +82,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.514502632333654 + value: 8.514502632333652 class: ThermoData xyz_dict: coords: @@ -100,6 +100,30 @@ calculated_data: symbols: - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.383206049266736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.108827 + - - 0.0 + - 0.0 + - -0.866345 + isotopes: + - 16 + - 1 + symbols: + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -178,7 +202,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.483386001643948 + value: 9.483386001643945 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index addbb39a59..dcd770f954 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.349225914198325 + value: -9.349225914198321 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.838272466567652 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.669991 + - -1.9e-05 + - -0.153379 + - - 0.711924 + - 7.0e-06 + - 0.137689 + - - -1.04553 + - -0.810717 + - 0.342362 + - - -1.045526 + - 0.81078 + - 0.3422 + - - 1.11918 + - -8.1e-05 + - -0.733426 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -246,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.247708198601144 + value: -11.24770819860114 class: ThermoData xyz_dict: coords: @@ -386,5 +425,5 @@ reference_data: units: kJ/mol value: -43.62 class: ThermoData -smiles: NO +smiles: 'NO' symmetry_number: 1.0 diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index 89e25e240a..6efbb3f35e 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -130,7 +130,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.8699980624049233 + value: -3.8699980624049224 class: ThermoData xyz_dict: coords: @@ -163,6 +163,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.0223097969509392 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.673204 + - -0.029325 + - 0.085493 + - - -0.666189 + - 0.124548 + - -0.040197 + - - 1.239424 + - 0.887488 + - -0.087362 + - - 1.12062 + - -1.001183 + - -0.15103 + - - -1.097402 + - -0.728853 + - 0.05976 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -247,7 +286,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.0323867800411235 + value: -3.0323867800411226 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index 6a82adc450..a77726b244 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -1,6 +1,5 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 O u0 p2 c0 {2,S} {4,S} 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} @@ -142,6 +141,40 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.794396070244513 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.698411 + - 0.227784 + - 0.0 + - - -0.545031 + - -0.154407 + - 0.0 + - - 1.25378 + - -0.748286 + - 0.0 + - - -1.109049 + - 0.633378 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index b1da48d8ad..34db44853c 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -162,13 +162,52 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 169.06140970931332 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.619183 + - -0.033512 + - 0.0 + - - -0.610406 + - 0.12793 + - 0.0 + - - 1.075388 + - -1.037105 + - 0.0 + - - 1.227959 + - 0.882916 + - 0.0 + - - -1.16148 + - -0.685924 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 169.03725410282235 + value: 169.0372541028223 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index c16c017869..725abd0d7a 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -141,6 +141,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 144.68988233548112 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.094226 + - 0.096121 + - 0.0 + - - -0.115299 + - -0.011233 + - 0.0 + - - -1.236907 + - -0.008134 + - 0.0 + - - 1.69501 + - -0.688012 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -249,7 +283,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 142.50001246517766 + value: 142.5000124651776 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index 2d790969a7..8d685eb39d 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 O u0 p3 c-1 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.16517191476087 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.352494 + - - 0.0 + - 0.0 + - -1.480132 + isotopes: + - 79 + - 16 + symbols: + - Br + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -57,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.050710185139973 + value: -16.050710185139966 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index 2d25a9c7dc..cac49b9be9 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.734216855469327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.441514 + - 0.119111 + - 0.0 + - - -0.383348 + - -0.004976 + - 0.0 + - - 1.733515 + - -0.802704 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -126,7 +155,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.210408135686055 + value: -12.210408135686052 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index fed6df68a1..e91a9166f9 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.289348703786654 + value: -18.289348703786647 class: ThermoData xyz_dict: coords: @@ -120,6 +120,35 @@ calculated_data: - O - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.0692411939621 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.093114 + - 0.120721 + - 0.0 + - - -0.599277 + - -0.009961 + - 0.0 + - - 1.384975 + - -0.801533 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -213,7 +242,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.562388601259514 + value: -17.56238860125951 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index e0c9a9537e..365a06c72e 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.373908974783003 + value: -19.373908974782996 class: ThermoData xyz_dict: coords: @@ -120,13 +120,42 @@ calculated_data: - O - F - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.171141629831578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.685027 + - 0.11983 + - 0.0 + - - -0.709586 + - -0.016492 + - 0.0 + - - 0.930928 + - -0.818363 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.300627558165438 + value: -19.30062755816543 class: ThermoData xyz_dict: coords: @@ -184,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.151144295228296 + value: -21.15114429522829 class: ThermoData xyz_dict: coords: @@ -213,7 +242,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.016332065608918 + value: -21.01633206560891 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 4bdbff6e55..c257c9bf93 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.385268617848418 + value: -24.38526861784841 class: ThermoData xyz_dict: coords: @@ -99,6 +99,30 @@ calculated_data: symbols: - O - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.036368263350697 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.789806 + - - 0.0 + - 0.0 + - -0.701835 + isotopes: + - 16 + - 19 + symbols: + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index 31e1a74f38..a61c0b156e 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.54984038676342 + value: 84.54984038676339 class: ThermoData xyz_dict: coords: @@ -100,6 +100,30 @@ calculated_data: symbols: - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 82.29141599184253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.134532 + - - 0.0 + - 0.0 + - -0.912223 + isotopes: + - 14 + - 1 + symbols: + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index 053e8d08fe..a7e4e6656c 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 69.70949770466571 + value: 69.70949770466568 class: ThermoData xyz_dict: coords: @@ -142,6 +142,40 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.23080617706829 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.633168 + - 0.127571 + - 0.0 + - - -0.590339 + - 0.103741 + - 0.0 + - - 1.413204 + - -0.660009 + - 0.0 + - - -1.107458 + - -0.785914 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -284,7 +318,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 68.81580305268582 + value: 68.8158030526858 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index 025aab84cc..3b6dafe608 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.8981571260139186 + value: -0.8981571260139184 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.6860835516406154 + value: -2.6860835516406145 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.727781452152688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.273246 + - -0.678337 + - -0.000262 + - - -1.0e-06 + - 0.124266 + - -5.0e-06 + - - -7.0e-06 + - 1.460817 + - -6.1e-05 + - - -1.273241 + - -0.678348 + - 0.000318 + - - 1.32008 + - -1.335597 + - -0.884564 + - - 1.320451 + - -1.335579 + - 0.884034 + - - 2.165018 + - -0.036425 + - -0.000456 + - - -0.932905 + - 2.031481 + - 0.000124 + - - 0.932886 + - 2.031489 + - -0.000292 + - - -2.165019 + - -0.036444 + - 0.000462 + - - -1.320441 + - -1.335662 + - -0.883925 + - - -1.320067 + - -1.335538 + - 0.884674 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 5397cd9a1b..0b17c0623e 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.43686164607662 + value: -27.43686164607661 class: ThermoData xyz_dict: coords: @@ -141,13 +141,47 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.09946827880174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.147463 + - -0.09862 + - 0.0 + - - -0.056588 + - 0.021781 + - 0.0 + - - -1.220261 + - -0.000573 + - 0.0 + - - 1.850166 + - 0.624556 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.05398704153749 + value: -23.053987041537482 class: ThermoData xyz_dict: coords: @@ -283,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.987474383883956 + value: -27.98747438388395 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index 7098f2328c..eac6705f50 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.106941727002074 + value: 42.10694172700206 class: ThermoData xyz_dict: coords: @@ -141,13 +141,47 @@ calculated_data: - N - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.34753255957455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.172719 + - - 0.0 + - 5.0e-06 + - 0.010833 + - - 0.0 + - -3.0e-06 + - -1.178776 + - - 0.0 + - 0.000107 + - 2.24558 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.30630154242595 + value: 46.306301542425935 class: ThermoData xyz_dict: coords: @@ -215,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.745071163403765 + value: 42.74507116340375 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 3d79f76254..de667f284a 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -330,13 +330,92 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.2197455327385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.653869 + - -1.400531 + - -2.6e-05 + - - -0.520264 + - 0.098162 + - -1.5e-05 + - - -1.591351 + - 0.906465 + - -3.2e-05 + - - 0.833116 + - 0.680907 + - 1.5e-05 + - - 1.981685 + - -0.004592 + - 3.4e-05 + - - -1.708296 + - -1.707401 + - -4.9e-05 + - - -0.167511 + - -1.839169 + - -0.88606 + - - -0.167547 + - -1.839179 + - 0.886023 + - - -2.609341 + - 0.508506 + - -5.5e-05 + - - -1.481236 + - 1.994449 + - -2.4e-05 + - - 0.8735 + - 1.776023 + - 2.2e-05 + - - 2.009609 + - -1.097486 + - 2.9e-05 + - - 2.944463 + - 0.511252 + - 5.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.573089685501426 + value: 30.573089685501422 class: ThermoData xyz_dict: coords: @@ -494,7 +573,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.477586683423375 + value: 24.477586683423368 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index 72a840d9da..70e67e24cb 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -162,6 +162,45 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.383026133023455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.205339 + - - 0.0 + - 0.0 + - -0.110243 + - - 0.0 + - 0.0 + - -1.269966 + - - 0.949136 + - 0.0 + - 1.740458 + - - -0.949136 + - 0.0 + - 1.740458 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index 48180574e5..271e8271c3 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.44506185614996 + value: 62.44506185614995 class: ThermoData xyz_dict: coords: @@ -204,6 +204,55 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.0460197781032 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.199964 + - -0.591491 + - -1.0e-06 + - - 1.223539 + - 0.02279 + - 1.0e-06 + - - 9.0e-06 + - 0.831389 + - 3.0e-06 + - - -1.223528 + - 0.022797 + - 0.0 + - - -2.199959 + - -0.591475 + - -3.0e-06 + - - -3.0e-06 + - 1.484459 + - -0.886826 + - - 4.0e-06 + - 1.484464 + - 0.886826 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index 02154279af..500ebdb76d 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -66.52672258675035 + value: -66.52672258675032 class: ThermoData xyz_dict: coords: @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -72.33133116142523 + value: -72.3313311614252 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.571974655376216 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.339214 + - 0.0 + - 0.980745 + - - 1.189227 + - 0.0 + - 0.310714 + - - 1.213742 + - 0.0 + - -1.079631 + - - 0.0 + - 0.0 + - -1.765108 + - - -1.213742 + - 0.0 + - -1.079631 + - - -1.189227 + - 0.0 + - 0.310714 + - - -2.339214 + - 0.0 + - 0.980745 + - - 0.0 + - 0.0 + - 1.030355 + - - 2.171344 + - 0.0 + - -1.600968 + - - 0.0 + - 0.0 + - -2.856804 + - - -2.171344 + - 0.0 + - -1.600968 + - - 0.0 + - 0.0 + - 2.12021 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -389,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.856963246306194 + value: -58.85696324630618 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index e650946fa5..51a1c564eb 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -162,6 +162,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.980238514454747 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.3e-05 + - -1.0e-06 + - -9.0e-06 + - - -0.216361 + - -0.899558 + - -0.591066 + - - -0.536481 + - -0.052799 + - 0.956433 + - - 1.079643 + - 0.062868 + - 0.188937 + - - -0.326947 + - 0.889479 + - -0.554357 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -285,7 +324,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.535896631952937 + value: -17.53589663195293 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 65c8af3183..a393a05dc5 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -183,6 +183,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.194666027069743 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.147601 + - -0.019574 + - -4.2e-05 + - - -0.665761 + - 0.089523 + - -0.000198 + - - 1.525495 + - -0.524056 + - 0.899355 + - - 1.525619 + - -0.524593 + - -0.899086 + - - 1.519908 + - 1.013603 + - -0.000324 + - - -0.91168 + - -1.235847 + - 0.00026 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 50ad07f1c7..1559922d5c 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -141,13 +141,47 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.090976757294825 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -2.3e-05 + - -0.209601 + - - 0.341389 + - -0.94538 + - 0.317194 + - - -0.989352 + - 0.177024 + - 0.317286 + - - 0.648053 + - 0.768287 + - 0.317148 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.863890817895665 + value: 44.86389081789565 class: ThermoData xyz_dict: coords: @@ -340,5 +374,5 @@ reference_data: units: kJ/mol value: 137.63 class: ThermoData -smiles: '[CH3-]' +smiles: '[CH-]' symmetry_number: 3.0 diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index fda9a116b4..408236f0a6 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.21764250531558 + value: 22.217642505315577 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.41409963935892 + value: 22.414099639358913 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.734822625378737 + value: 21.73482262537873 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.343537193587196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.578807 + - -0.028552 + - 0.0 + - - -0.67197 + - 0.159081 + - 0.0 + - - 1.252818 + - 0.842417 + - 0.0 + - - 1.073424 + - -1.017476 + - 0.0 + - - -1.16758 + - -0.73903 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 935ab8a963..839d994294 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -183,6 +183,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.18048239625529 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.646541 + - -0.019909 + - -1.5e-05 + - - -0.745381 + - 0.124315 + - -6.0e-05 + - - 1.028729 + - -0.547648 + - 0.895039 + - - 1.086673 + - 0.987527 + - -0.000184 + - - 1.028755 + - -0.547959 + - -0.894875 + - - -1.140422 + - -0.750961 + - 8.2e-05 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index bf949e291a..b539e9fcbc 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.304039507881292 + value: -28.304039507881285 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.04781802790377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.492924 + - -1.8e-05 + - 1.3e-05 + - - 0.798939 + - 0.000102 + - -8.9e-05 + - - -1.048363 + - -0.671923 + - -0.781968 + - - -1.048462 + - 1.013107 + - -0.190779 + - - -1.048273 + - -0.341379 + - 0.972908 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -207,7 +246,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.026910431114114 + value: -27.026910431114107 class: ThermoData xyz_dict: coords: @@ -285,7 +324,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.208855928006866 + value: -30.20885592800686 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index 6f2817d8ed..9b2fd61536 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -52,7 +52,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.9630194369584455 + value: 4.963019436958444 class: ThermoData xyz_dict: coords: @@ -163,6 +163,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.4598069509690035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.560703 + - 3.0e-06 + - -0.016123 + - - 0.790266 + - -1.6e-05 + - -0.003147 + - - -1.008284 + - -0.913162 + - -0.459029 + - - -0.869252 + - 0.000414 + - 1.055688 + - - -1.008247 + - 0.912856 + - -0.459711 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index a209d20a51..66a2071de5 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.5144531191039095 + value: -7.514453119103908 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.924339529500964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.17573 + - -0.62213 + - 0.105368 + - - 1.260174 + - 0.069181 + - -0.029106 + - - 0.061882 + - 0.924235 + - -0.203491 + - - -1.066233 + - 0.420345 + - 0.42353 + - - -1.558079 + - -0.77087 + - -0.133627 + - - -0.089082 + - 1.065867 + - -1.292503 + - - 0.278479 + - 1.908966 + - 0.234856 + - - -1.821646 + - -0.639927 + - -1.200171 + - - -2.462234 + - -1.041969 + - 0.424915 + - - -0.827456 + - -1.596052 + - -0.05039 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -465,7 +529,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.2532478135430845 + value: -7.253247813543083 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index 4d639d6d54..64465b8afb 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.624812401992244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.508083 + - 6.0e-06 + - -9.0e-06 + - - 0.424456 + - 3.1e-05 + - 3.9e-05 + - - -1.855189 + - 0.510028 + - -0.904992 + - - -1.855227 + - 0.528745 + - 0.894155 + - - -1.855203 + - -1.038746 + - 0.010782 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -129,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.937647349847246 + value: -8.937647349847243 class: ThermoData xyz_dict: coords: @@ -168,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.65453668712263 + value: -8.654536687122626 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index eb246d7cdb..6ea1e30b6b 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.669720575749025 + value: -56.66972057574901 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.89394963508517 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.616413 + - 0.0 + - 3.2e-05 + - - -0.749508 + - 0.0 + - -3.1e-05 + - - 0.991246 + - 0.897257 + - -0.517835 + - - 0.991175 + - -0.000123 + - 1.03604 + - - 0.991246 + - -0.897136 + - -0.518047 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index a541e55fe0..c6bbe18a3f 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -82.00417516095622 + value: -82.0041751609562 class: ThermoData xyz_dict: coords: @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -84.5131375174363 + value: -84.51313751743628 class: ThermoData xyz_dict: coords: @@ -225,13 +225,67 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -79.75040835144961 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.353414 + - -0.395212 + - -0.000153 + - - 0.466324 + - 0.714993 + - -0.000514 + - - -0.832686 + - 0.429952 + - 0.000152 + - - -1.301806 + - -0.671222 + - 0.001015 + - - 1.198505 + - -1.019123 + - -0.892286 + - - 2.366675 + - 0.020723 + - -0.000846 + - - 1.199246 + - -1.017948 + - 0.892929 + - - -1.415794 + - 1.372969 + - -0.000219 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -79.98039033310646 + value: -79.98039033310643 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index af4d3064b4..a7157de20c 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -161,7 +161,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.79692521479183 + value: -28.796925214791823 class: ThermoData xyz_dict: coords: @@ -204,13 +204,62 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.48561940124071 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115739 + - -0.22225 + - -0.018696 + - - -0.029826 + - 0.581439 + - 0.015145 + - - -1.149057 + - -0.286115 + - 0.082352 + - - 1.96094 + - 0.480419 + - -0.030385 + - - 1.150151 + - -0.85388 + - -0.924156 + - - 1.188613 + - -0.864346 + - 0.875155 + - - -1.606281 + - -0.061603 + - -0.739077 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.76953380192626 + value: -26.769533801926254 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index c4e5ac6091..05ebb3c3a2 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.350716987823585 + value: -26.350716987823578 class: ThermoData xyz_dict: coords: @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.42736789905698 + value: -26.42736789905697 class: ThermoData xyz_dict: coords: @@ -225,6 +225,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.337441522198418 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.459931 + - -1.238171 + - 0.00023 + - - -0.613474 + - -0.048107 + - 3.0e-05 + - - -1.620924 + - 0.585798 + - -6.4e-05 + - - 0.524077 + - 0.737978 + - -0.000117 + - - 1.742476 + - 0.009123 + - -9.0e-06 + - - 1.833023 + - -0.61733 + - 0.898111 + - - 1.832998 + - -0.617638 + - -0.897916 + - - 2.514528 + - 0.786663 + - -0.000153 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -285,7 +339,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.0517404824266 + value: -29.05174048242659 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index fed858fc10..50bf492b92 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -204,6 +204,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.098764879225563 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.621913 + - -0.132332 + - -8.6e-05 + - - 0.351883 + - 0.49336 + - -0.00044 + - - -0.67033 + - -0.43055 + - 0.00038 + - - -1.717632 + - 0.087386 + - 8.7e-05 + - - 2.174309 + - 0.17846 + - -0.897695 + - - 1.499856 + - -1.225614 + - 0.000774 + - - 2.174493 + - 0.179849 + - 0.896928 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -259,7 +308,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.663398080838839 + value: -13.663398080838835 class: ThermoData xyz_dict: coords: @@ -357,7 +406,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.03149573636019 + value: -15.031495736360187 class: ThermoData xyz_dict: coords: @@ -406,7 +455,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.600685412949494 + value: -13.60068541294949 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index 6de960cdbd..6a6529c65c 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -289,7 +289,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.65620964857935 + value: -55.656209648579335 class: ThermoData xyz_dict: coords: @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.96005575926774 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.972205 + - -0.730124 + - -0.131505 + - - 1.326516 + - 0.603748 + - 0.225505 + - - -0.107804 + - 0.721639 + - -0.257414 + - - -0.884384 + - -0.272838 + - 0.348121 + - - -2.212313 + - -0.281254 + - -0.069185 + - - 1.395416 + - -1.562336 + - 0.29605 + - - 2.009228 + - -0.872995 + - -1.223499 + - - 3.001857 + - -0.791345 + - 0.25057 + - - 1.336111 + - 0.746689 + - 1.318566 + - - 1.902701 + - 1.438491 + - -0.206627 + - - -0.511978 + - 1.727414 + - -0.017349 + - - -0.145627 + - 0.61839 + - -1.363899 + - - -2.731257 + - -1.091259 + - 0.461261 + - - -2.303687 + - -0.460018 + - -1.159339 + - - -2.726134 + - 0.673876 + - 0.160091 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -556,7 +645,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.738033154772076 + value: -55.73803315477206 class: ThermoData xyz_dict: coords: @@ -645,7 +734,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.69718756235882 + value: -56.697187562358806 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index ed381968b2..ccf2d15937 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -142,6 +142,40 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.599283483204914 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0e-06 + - 8.9e-05 + - 0.0 + - - -0.958225 + - -0.520141 + - 0.0 + - - 0.028632 + - 1.09005 + - 0.0 + - - 0.929604 + - -0.569714 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -284,7 +318,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.13888389288146 + value: 35.138883892881445 class: ThermoData xyz_dict: coords: @@ -344,7 +378,7 @@ reference_data: CCCBDB: atomization_energy: class: ScalarQuantity - uncertainty: 0.7 + uncertainty: 0.7000000000000001 uncertainty_type: +|- units: kJ/mol value: 1209.3 diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index 5bb04d63b7..82eb3652e1 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -183,13 +183,57 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.68606833392372 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.568033 + - -0.012198 + - -1.5e-05 + - - -0.820697 + - 0.161756 + - -4.8e-05 + - - 1.092755 + - -0.554583 + - -0.886591 + - - 1.096997 + - 0.978158 + - -0.000138 + - - 1.092742 + - -0.554355 + - 0.886707 + - - -1.209002 + - -0.797997 + - 7.2e-05 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.31702799775478 + value: 44.31702799775477 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index 728d949e2c..b0a3ecf35b 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.842755962704096 + value: 42.84275596270408 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.33869946114032 + value: 42.33869946114031 class: ThermoData xyz_dict: coords: @@ -184,6 +184,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.18227660534717 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.616754 + - -0.011164 + - 7.7e-05 + - - -0.803723 + - 0.157828 + - 0.000757 + - - 0.963582 + - -0.585286 + - -0.883517 + - - 1.133465 + - 0.960319 + - 0.00166 + - - 0.96406 + - -0.588418 + - 0.881441 + - - -1.210284 + - -0.788498 + - -0.000789 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -278,7 +322,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.962778661573154 + value: 40.96277866157315 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 160309a936..c629c11c50 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.461839363148666 + value: -3.4618393631486652 class: ThermoData xyz_dict: coords: @@ -161,7 +161,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.301758093612177 + value: -4.301758093612175 class: ThermoData xyz_dict: coords: @@ -204,6 +204,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.053032500284725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.69558 + - 4.0e-06 + - 0.017064 + - - 0.748107 + - 1.1e-05 + - -0.127238 + - - -1.119449 + - 0.882653 + - -0.486466 + - - -1.07778 + - -4.4e-05 + - 1.058707 + - - -1.119447 + - -0.882601 + - -0.486547 + - - 1.152437 + - 0.813457 + - 0.331207 + - - 1.152438 + - -0.813475 + - 0.331135 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index b3f6dfeae7..8277d79f93 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -435,6 +435,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.018576625803432 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.224199 + - 1.2e-05 + - 0.046119 + - - -0.757027 + - 1.3e-05 + - -0.356575 + - - 0.056183 + - -1.191218 + - 0.163814 + - - 1.524671 + - -0.776347 + - -0.031149 + - - 1.524677 + - 0.776344 + - -0.031123 + - - 0.056192 + - 1.19122 + - 0.163854 + - - -2.746622 + - 0.889178 + - -0.339366 + - - -2.327917 + - -6.0e-06 + - 1.143928 + - - -2.746628 + - -0.889138 + - -0.339395 + - - -0.692682 + - 3.1e-05 + - -1.46125 + - - -0.164967 + - -1.327321 + - 1.237309 + - - -0.196237 + - -2.137727 + - -0.33838 + - - 2.176149 + - -1.195586 + - 0.749538 + - - 1.904441 + - -1.158294 + - -0.991193 + - - 1.90445 + - 1.158321 + - -0.991153 + - - 2.176158 + - 1.195551 + - 0.749579 + - - -0.164957 + - 1.327288 + - 1.237353 + - - -0.196221 + - 2.137747 + - -0.338308 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -753,7 +857,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.769394593233184 + value: -24.769394593233176 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index 14617ce953..7017b382ed 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.50537381097175 + value: -107.50537381097173 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.73042173022279 + value: -108.73042173022276 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.43386422929284 + value: -108.43386422929281 class: ThermoData xyz_dict: coords: @@ -162,13 +162,52 @@ calculated_data: - F - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -105.41738114416646 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.490255 + - - -1.096527 + - 0.0 + - -0.289513 + - - 1.096527 + - 0.0 + - -0.289513 + - - 0.0 + - -0.913383 + - 1.108696 + - - 0.0 + - 0.913382 + - 1.108696 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -105.72016045327423 + value: -105.72016045327422 class: ThermoData xyz_dict: coords: @@ -246,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -109.69808177258481 + value: -109.69808177258479 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 70feefd1f9..d9f6713672 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 92.77515184421608 + value: 92.77515184421605 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 92.94754107502273 + value: 92.9475410750227 class: ThermoData xyz_dict: coords: @@ -121,6 +121,35 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 92.6602682644542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.118859 + - - -1.004061 + - 0.0 + - -0.309915 + - - 1.004061 + - 0.0 + - -0.309915 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -156,7 +185,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 94.41282553951451 + value: 94.4128255395145 class: ThermoData xyz_dict: coords: @@ -214,7 +243,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 94.18189161609149 + value: 94.18189161609146 class: ThermoData xyz_dict: coords: @@ -243,7 +272,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 94.1760937228023 + value: 94.17609372280228 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index 375955568a..f0b3b37ba2 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.573325022744974 + value: 57.57332502274496 class: ThermoData xyz_dict: coords: @@ -142,13 +142,47 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.17957312182691 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.497088 + - - 0.0 + - 0.0 + - -0.745512 + - - 0.943663 + - 0.0 + - 1.077229 + - - -0.943663 + - 0.0 + - 1.077229 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.265068489451764 + value: 58.26506848945175 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 885d15460d..cf6d36ecaa 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -100,6 +100,30 @@ calculated_data: symbols: - C - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.79873417379338 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.16603 + - - 0.0 + - 0.0 + - -0.966063 + isotopes: + - 12 + - 1 + symbols: + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -202,7 +226,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 145.42789848185788 + value: 145.42789848185782 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index d89991b1bf..f80f831f4e 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -141,13 +141,47 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 258.9470633135354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8e-05 + - 0.000111 + - 0.0 + - - 0.077242 + - 1.099451 + - 0.0 + - - -0.990645 + - -0.482683 + - 0.0 + - - 0.913452 + - -0.616457 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 258.86802654190694 + value: 258.86802654190683 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index f927e30404..be998b61b5 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -183,6 +183,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.871729186614838 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.02363 + - -0.20333 + - -2.0e-06 + - - -0.064772 + - 0.606978 + - -5.0e-06 + - - -1.209956 + - -0.278515 + - 9.0e-06 + - - 1.054117 + - -0.883614 + - -0.891038 + - - 1.953486 + - 0.416003 + - -1.2e-05 + - - 1.054124 + - -0.883597 + - 0.891046 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index 6ffcd1c948..c69f263c7f 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -184,6 +184,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.679419016278952 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.078026 + - -0.179398 + - -3.0e-05 + - - -0.159297 + - 0.533335 + - -0.000145 + - - -1.175834 + - -0.267547 + - 0.000182 + - - 1.142734 + - -0.804145 + - 0.901709 + - - 1.142574 + - -0.80471 + - -0.901389 + - - 1.866224 + - 0.582901 + - -0.000339 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -278,7 +322,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.5228496837590733 + value: 1.5228496837590728 class: ThermoData xyz_dict: coords: @@ -322,7 +366,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.675916225412847 + value: 1.6759162254128468 class: ThermoData xyz_dict: coords: @@ -366,7 +410,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.01236537136371 + value: 3.012365371363709 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index dde2494c47..554e1089f3 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.730183607765975 + value: 11.730183607765971 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.979906304270695 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.77153 + - -0.298674 + - 0.178407 + - - -0.506309 + - 0.161594 + - -0.500748 + - - 1.088545 + - -0.530841 + - 0.054151 + - - 0.387789 + - 1.142423 + - 0.154 + - - -1.624682 + - -0.377212 + - 1.26537 + - - -2.5886 + - 0.41496 + - -0.016196 + - - -2.084571 + - -1.283699 + - -0.196291 + - - -0.576236 + - 0.239894 + - -1.591876 + - - 0.879092 + - 1.900727 + - -0.463404 + - - 0.120922 + - 1.48206 + - 1.160583 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -401,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.654602695920591 + value: 11.65460269592059 class: ThermoData xyz_dict: coords: @@ -465,7 +529,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.262330590144504 + value: 10.2623305901445 class: ThermoData xyz_dict: coords: @@ -529,7 +593,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.347890783401652 + value: 14.347890783401649 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index 2284249ed7..fd5ebd3b38 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -67.85916286388462 + value: -67.85916286388459 class: ThermoData xyz_dict: coords: @@ -141,6 +141,40 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.615026955637354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.085029 + - 0.611328 + - 0.0 + - - -1.0e-06 + - 6.0e-06 + - 0.0 + - - -1.071952 + - 0.633986 + - 0.0 + - - -0.013077 + - -1.245313 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index 819ae2e50c..0ce68f8430 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.71747536125163 + value: -27.717475361251626 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.33673850882486 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.100154 + - 0.559836 + - 0.0 + - - -0.140893 + - -0.035122 + - 0.0 + - - -0.144173 + - -1.236853 + - 0.0 + - - -1.050399 + - 0.728601 + - 0.0 + - - 1.718351 + - -0.188845 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index 0538853e7f..7a457bff63 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.016312507510417 + value: 22.01631250751041 class: ThermoData xyz_dict: coords: @@ -100,13 +100,37 @@ calculated_data: symbols: - N - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.245524391687947 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.609723 + - - 0.0 + - 0.0 + - -0.533619 + isotopes: + - 14 + - 16 + symbols: + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.27011389723147 + value: 21.270113897231465 class: ThermoData xyz_dict: coords: @@ -130,7 +154,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.984221507488304 + value: 20.984221507488297 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index 3eef35a9f4..a5b7927fc9 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 106.91544659885882 + value: 106.91544659885881 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 105.93829462745585 + value: 105.93829462745583 class: ThermoData xyz_dict: coords: @@ -100,6 +100,30 @@ calculated_data: symbols: - C - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 107.97695152469122 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.627711 + - - 0.0 + - 0.0 + - -0.538571 + isotopes: + - 12 + - 14 + symbols: + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index dc85760286..fdff7a3903 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.223485043075044 + value: -39.22348504307503 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.87039425516673 + value: -41.870394255166715 class: ThermoData xyz_dict: coords: @@ -120,6 +120,35 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.948441327250855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.457531 + - - -1.0611 + - 0.0 + - -0.200165 + - - 1.0611 + - 0.0 + - -0.200165 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 1f08e5f7c0..4ba3f485e2 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -351,6 +351,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.849668418801095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.281915 + - -1.074264 + - 2.8e-05 + - - 1.722661 + - -1.0e-06 + - 0.0 + - - 2.281916 + - 1.074261 + - -2.8e-05 + - - 0.246797 + - 0.0 + - 0.0 + - - -0.423136 + - -1.219015 + - 2.5e-05 + - - -1.815294 + - -1.210805 + - 2.5e-05 + - - -2.5092 + - 1.0e-06 + - 0.0 + - - -1.815293 + - 1.210806 + - -2.5e-05 + - - -0.423135 + - 1.219015 + - -2.5e-05 + - - 0.151193 + - -2.144852 + - 4.5e-05 + - - -2.361085 + - -2.156046 + - 4.5e-05 + - - -3.601136 + - 1.0e-06 + - 0.0 + - - -2.361083 + - 2.156047 + - -4.5e-05 + - - 0.151195 + - 2.144851 + - -4.5e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index 24f6de742f..5e5b652bb0 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -121,6 +121,35 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.038354318779193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.317555 + - - -1.092537 + - 0.0 + - -0.138739 + - - 1.092537 + - 0.0 + - -0.138739 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -185,7 +214,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.462270826240243 + value: 8.462270826240239 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index d6bd3ef9bf..fb9520f25f 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.541312930761897 + value: -13.541312930761894 class: ThermoData xyz_dict: coords: @@ -204,6 +204,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.704381821764583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.312483 + - 0.000259 + - -0.003412 + - - 0.176691 + - -3.1e-05 + - -0.011687 + - - 0.727183 + - 1.076715 + - 0.005208 + - - 0.72671 + - -1.077059 + - 0.002559 + - - -1.658493 + - -0.909274 + - -0.503082 + - - -1.623729 + - -0.001582 + - 1.048767 + - - -1.658152 + - 0.911685 + - -0.499852 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -259,7 +308,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.089136948979416 + value: -17.08913694897941 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index 5fa738ea73..2de802e094 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 231.11046492436208 + value: 231.11046492436202 class: ThermoData xyz_dict: coords: @@ -120,13 +120,42 @@ calculated_data: - O - N - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 228.04156634328518 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.113174 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.113174 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 228.27091760367912 + value: 228.27091760367907 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index 60489411d0..acf34c6ffb 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.866311198323906 + value: 22.8663111983239 class: ThermoData xyz_dict: coords: @@ -142,6 +142,40 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.508931590138452 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.639366 + - -1.029875 + - 0.0 + - - -0.045509 + - -9.0e-06 + - 0.0 + - - 0.639157 + - 1.029999 + - 0.0 + - - -1.241168 + - -0.000128 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -182,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.772641868319733 + value: 12.77264186831973 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index bc34af2efe..73f9bb11c5 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.015228180385932 + value: 15.015228180385929 class: ThermoData xyz_dict: coords: @@ -120,6 +120,35 @@ calculated_data: - Cl - N - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.441913149017726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.059675 + - -0.05934 + - 0.0 + - - -0.798921 + - 0.523741 + - 0.0 + - - -1.54338 + - -0.329317 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -184,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.024167943080217 + value: 14.024167943080213 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index 671f1cb312..7570f12929 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -120,6 +120,35 @@ calculated_data: - N - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.355027974584615 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.553253 + - 0.159186 + - 0.0 + - - -0.620957 + - -0.038552 + - 0.0 + - - 1.061277 + - -0.779457 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index 5ea1346002..f105f459a8 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -141,6 +141,40 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.747324131709284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.151547 + - -0.514717 + - 0.0 + - - -1.043331 + - 0.256527 + - 0.0 + - - 1.06399 + - 0.065575 + - 0.0 + - - 0.907887 + - 1.033381 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index 4c211a6c89..1826244eac 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.57705142780294 + value: 21.57705142780293 class: ThermoData xyz_dict: coords: @@ -120,6 +120,35 @@ calculated_data: - N - N - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.89850111039276 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.000288 + - 1.193969 + - - 0.0 + - -1.0e-06 + - 0.069793 + - - 0.0 + - -0.000281 + - -1.105563 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index 57268e9cb6..997c977f05 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -114,7 +114,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.556710609930983 + value: 15.55671060993098 class: ThermoData xyz_dict: coords: @@ -142,6 +142,40 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.447323520668178 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.528576 + - -0.036909 + - 0.0 + - - 0.732019 + - 0.00897 + - 0.0 + - - -1.044416 + - 0.069655 + - -0.87644 + - - -1.044417 + - 0.069654 + - 0.876441 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -182,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.977828550450663 + value: 8.97782855045066 class: ThermoData xyz_dict: coords: @@ -250,7 +284,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.853248996859403 + value: 11.8532489968594 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index a2c45f3670..f550e92475 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -141,6 +141,40 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.55894926905426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.266666 + - -3.0e-06 + - 0.0 + - - -0.596127 + - 1.0e-06 + - 0.0 + - - -1.073209 + - 1.079791 + - 0.0 + - - -1.073213 + - -1.079788 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -215,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.566172627424613 + value: 2.566172627424612 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 26fbed1af9..d47b3025a3 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.837734139435323 + value: 21.837734139435316 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.391080795228085 + value: 28.391080795228078 class: ThermoData xyz_dict: coords: @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.42733237619399 + value: 22.427332376193984 class: ThermoData xyz_dict: coords: @@ -225,13 +225,67 @@ calculated_data: - S - S - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.77189594522065 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.220388 + - -0.820846 + - 0.508186 + - - 2.150593 + - 0.989611 + - -0.508188 + - - 0.820847 + - 2.220388 + - 0.508186 + - - -0.989612 + - 2.150596 + - -0.508185 + - - -2.220388 + - 0.820846 + - 0.508186 + - - -2.150593 + - -0.989611 + - -0.508188 + - - -0.820847 + - -2.220388 + - 0.508186 + - - 0.989612 + - -2.150596 + - -0.508185 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.13385103995276 + value: 44.133851039952745 class: ThermoData xyz_dict: coords: @@ -393,7 +447,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.01537986056088 + value: 23.015379860560873 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 5806b45e22..1d231589d6 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.79018677152995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.345505 + - 0.0 + - 1.70313 + - - 0.698037 + - 0.0 + - 0.543061 + - - 1.397519 + - 0.0 + - -0.655171 + - - 0.696738 + - 0.0 + - -1.86189 + - - -0.696738 + - 0.0 + - -1.86189 + - - -1.397519 + - 0.0 + - -0.655171 + - - -0.698037 + - 0.0 + - 0.543061 + - - -1.345505 + - 0.0 + - 1.70313 + - - 2.488315 + - 0.0 + - -0.62272 + - - 1.247168 + - 0.0 + - -2.804169 + - - -1.247168 + - 0.0 + - -2.804169 + - - -2.488315 + - 0.0 + - -0.62272 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -537,7 +611,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -71.24887434939154 + value: -71.24887434939151 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index 2b8f4aeb70..bab8425eb3 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.435481462067024 + value: -15.43548146206702 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.983685125501326 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000482 + - -1.057627 + - -0.003253 + - - -1.027047 + - -0.0703 + - -0.001382 + - - -0.000555 + - 1.073556 + - 0.000663 + - - 1.027049 + - -0.069306 + - -0.001369 + - - -1.670008 + - -0.132671 + - -0.896748 + - - -1.669893 + - -0.135946 + - 0.893834 + - - -0.00087 + - 1.707791 + - 0.896865 + - - -0.00086 + - 1.710936 + - -0.893305 + - - 1.669948 + - -0.134321 + - 0.893857 + - - 1.670084 + - -0.131046 + - -0.896726 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -465,7 +529,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.44031327416043 + value: -20.440313274160424 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index 95fc85b0ca..29b38f9bd0 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.84651141322066 + value: -11.846511413220657 class: ThermoData xyz_dict: coords: @@ -204,6 +204,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.226753794327393 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.732386 + - -0.363515 + - -3.4e-05 + - - 4.0e-06 + - 0.837993 + - 2.0e-06 + - - -0.732434 + - -0.363481 + - 1.4e-05 + - - 1.275007 + - -0.593308 + - 0.92556 + - - 1.274946 + - -0.593289 + - -0.925668 + - - -1.275005 + - -0.593248 + - 0.925644 + - - -1.275065 + - -0.593229 + - -0.925584 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index b8cab558ea..fd09c42db6 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.718823092031975 + value: 44.71882309203196 class: ThermoData xyz_dict: coords: @@ -142,6 +142,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.35198128062784 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.238502 + - -0.063264 + - 0.0 + - - -0.043386 + - 0.037108 + - 0.0 + - - -1.215097 + - -0.020548 + - 0.0 + - - 2.179243 + - 0.466616 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index be4248f9fd..f846d1df46 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 197.83778799590903 + value: 197.837787995909 class: ThermoData xyz_dict: coords: @@ -120,6 +120,35 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 197.33414604162635 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 7.0e-06 + - 0.0 + - 0.510542 + - - -5.0e-06 + - 0.0 + - -0.592866 + - - 2.0e-05 + - 0.0 + - 1.619904 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -155,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 207.08880916461453 + value: 207.08880916461447 class: ThermoData xyz_dict: coords: @@ -184,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 199.78519931990982 + value: 199.78519931990976 class: ThermoData xyz_dict: coords: @@ -242,7 +271,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 203.92887745253438 + value: 203.92887745253432 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 83055427fe..54ecb80ef3 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -141,6 +141,40 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.02415265465152 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -8.0e-06 + - -7.4e-05 + - -0.068609 + - - -0.035605 + - -0.942727 + - 0.199045 + - - 0.834121 + - 0.440365 + - 0.199228 + - - -0.798548 + - 0.502028 + - 0.199216 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -283,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 143.87398373514245 + value: 143.8739837351424 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index b7b0210f0e..4fd96c48a6 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.264245211822829 + value: 7.264245211822828 class: ThermoData xyz_dict: coords: @@ -120,6 +120,35 @@ calculated_data: - F - O - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.581080752490746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086228 + - 0.0 + - 0.260858 + - - 0.0 + - 0.0 + - -0.58779 + - - -1.086228 + - 0.0 + - 0.260858 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -213,7 +242,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.2525472675762703 + value: 3.2525472675762694 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index e8d98b9d5c..4c7289736b 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -120,6 +120,35 @@ calculated_data: - O - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.956250871253225 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.059269 + - 0.0 + - 0.211267 + - - 0.0 + - 0.0 + - -0.422533 + - - -1.059269 + - 0.0 + - 0.211267 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -242,7 +271,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.35234341488115 + value: 45.35234341488113 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index 63dd26ca94..1cfe859c6c 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -141,6 +141,40 @@ calculated_data: - O - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.769110804116514 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.495927 + - -0.301192 + - -0.119229 + - - 0.504658 + - 0.639965 + - 0.026905 + - - -1.060437 + - -0.127162 + - -0.004621 + - - 1.68152 + - -0.57018 + - 0.795257 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 4837f0fed5..364c1206ef 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -162,6 +162,45 @@ calculated_data: - N - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.168639316418551 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.270643 + - -0.46091 + - -1.0e-06 + - - 0.525388 + - 0.719265 + - 0.0 + - - -0.811186 + - 0.540201 + - 0.0 + - - -1.152367 + - -0.591822 + - -1.0e-06 + - - 0.563999 + - -1.145081 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 1b190e0b8f..54245699a2 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -288,6 +288,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 78.56450353661516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.170931 + - -0.755835 + - 0.0 + - - 1.197372 + - 0.64694 + - 0.0 + - - 9.5e-05 + - 1.368255 + - 0.0 + - - -1.197283 + - 0.647106 + - 0.0 + - - -1.171037 + - -0.755673 + - 0.0 + - - -0.000109 + - -1.562151 + - 0.0 + - - 2.162696 + - -1.247744 + - 0.0 + - - 2.155537 + - 1.187251 + - 0.0 + - - 0.000171 + - 2.464681 + - 0.0 + - - -2.155373 + - 1.18755 + - 0.0 + - - -2.162871 + - -1.247443 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -501,7 +570,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.82365675748338 + value: 58.82365675748336 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 984bd5de18..066b246f8d 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.850584055627337 + value: -14.850584055627333 class: ThermoData xyz_dict: coords: @@ -330,6 +330,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.1415407752182793 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.853461 + - 0.029343 + - 0.0 + - - 1.126346 + - 1.217485 + - 0.0 + - - -0.267968 + - 1.1957 + - 1.0e-06 + - - -0.947684 + - -0.026562 + - 2.0e-06 + - - -0.221591 + - -1.222727 + - 1.0e-06 + - - 1.168843 + - -1.187922 + - 0.0 + - - -2.296936 + - -0.109505 + - 2.0e-06 + - - 2.944662 + - 0.049781 + - -1.0e-06 + - - 1.645418 + - 2.178664 + - 0.0 + - - -0.832581 + - 2.133116 + - 1.0e-06 + - - -0.768289 + - -2.167237 + - 1.0e-06 + - - 1.72661 + - -2.127251 + - 0.0 + - - -2.674531 + - 0.774741 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -415,7 +494,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.349765342357359 + value: -4.349765342357358 class: ThermoData xyz_dict: coords: @@ -573,7 +652,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.48505361310251 + value: -19.485053613102504 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index 17156a29b0..a42409a012 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.82270628030275 + value: -35.82270628030274 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.740734556845027 + value: -20.74073455684502 class: ThermoData xyz_dict: coords: @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.18281418266184 + value: -34.18281418266183 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 7fc198483a..df3656c374 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -310,6 +310,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.42638073881751 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.780756 + - 4.0e-06 + - 0.0 + - - 1.083595 + - 1.224942 + - 0.0 + - - -0.29261 + - 1.239695 + - 0.0 + - - -1.055093 + - -3.0e-06 + - 0.0 + - - -0.292604 + - -1.239698 + - 0.0 + - - 1.083601 + - -1.224937 + - 0.0 + - - -2.297533 + - -7.0e-06 + - 0.0 + - - 2.872898 + - 7.0e-06 + - 0.0 + - - 1.643707 + - 2.162686 + - 0.0 + - - -0.863311 + - 2.170626 + - 0.0 + - - -0.863299 + - -2.170632 + - 0.0 + - - 1.643718 + - -2.162678 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -390,7 +464,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.96553457619342 + value: 27.965534576193413 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 576b5fb121..6dbbd3298d 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -289,6 +289,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 99.00062350300291 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.225996 + - -0.772195 + - 0.0 + - - 1.212915 + - 0.629638 + - 0.0 + - - 4.0e-06 + - 1.321312 + - 0.0 + - - -1.212911 + - 0.629645 + - 0.0 + - - -1.226 + - -0.772187 + - 0.0 + - - -4.0e-06 + - -1.400138 + - 0.0 + - - 2.167746 + - -1.326583 + - 0.0 + - - 2.157347 + - 1.179766 + - 0.0 + - - 8.0e-06 + - 2.413309 + - 0.0 + - - -2.157339 + - 1.179779 + - 0.0 + - - -2.167753 + - -1.32657 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -433,7 +502,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 89.32137828896279 + value: 89.32137828896276 class: ThermoData xyz_dict: coords: @@ -571,7 +640,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 92.62836617018677 + value: 92.62836617018674 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 62f7ed3b85..954bf532bb 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.78235393759255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.260358 + - 0.262964 + - -1.9e-05 + - - 1.356966 + - 1.327466 + - -7.7e-05 + - - -0.012838 + - 1.087083 + - -6.2e-05 + - - -0.51403 + - -0.224545 + - 1.1e-05 + - - 0.406515 + - -1.282287 + - 7.0e-05 + - - 1.779495 + - -1.044344 + - 5.5e-05 + - - -1.958086 + - -0.532924 + - 2.8e-05 + - - -2.972156 + - 0.337097 + - -3.9e-05 + - - 3.335513 + - 0.454649 + - -3.0e-05 + - - 1.725077 + - 2.355889 + - -0.000134 + - - -0.701697 + - 1.934314 + - -0.000107 + - - 0.036287 + - -2.311047 + - 0.000128 + - - 2.476358 + - -1.885381 + - 0.000101 + - - -2.196374 + - -1.602549 + - 0.000104 + - - -4.006839 + - -0.011961 + - -1.7e-05 + - - -2.820757 + - 1.419737 + - -0.000117 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -587,7 +681,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.818623796307236 + value: 46.81862379630722 class: ThermoData xyz_dict: coords: @@ -775,7 +869,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.98305127138698 + value: 52.98305127138696 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index d1843e545b..d0e1c8120e 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -288,6 +288,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 287.93544298816136 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.274201 + - -0.820056 + - 0.0 + - - 1.214024 + - 0.607037 + - 0.0 + - - 0.000124 + - 1.293029 + - 0.0 + - - -1.213906 + - 0.607264 + - 0.0 + - - -1.27435 + - -0.819817 + - 0.0 + - - -0.000109 + - -1.189097 + - 0.0 + - - 2.195957 + - -1.403896 + - 0.0 + - - 2.177173 + - 1.126506 + - 0.0 + - - 0.000226 + - 2.383762 + - 0.0 + - - -2.176957 + - 1.126915 + - 0.0 + - - -2.196215 + - -1.403483 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 863fcb10dd..d35fcaf652 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -141,6 +141,40 @@ calculated_data: - O - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.93616800446047 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.497077 + - - 0.0 + - 0.0 + - 1.670112 + - - -1.449592 + - 0.0 + - -0.482463 + - - 1.449592 + - 0.0 + - -0.482463 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 0b04624176..6ce738ef23 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -414,6 +414,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.6432576928171616 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.373678 + - -0.060492 + - 0.298653 + - - 0.803709 + - 1.175589 + - -0.205851 + - - -0.656151 + - 1.288493 + - 0.226115 + - - -1.450293 + - 0.063845 + - -0.231813 + - - -0.766859 + - -1.225856 + - 0.226102 + - - 0.697226 + - -1.241663 + - -0.205864 + - - 2.368063 + - -0.104302 + - 0.099003 + - - 0.849668 + - 1.24226 + - -1.3183 + - - 1.383427 + - 2.023924 + - 0.190039 + - - -1.09785 + - 2.21312 + - -0.177975 + - - -0.691219 + - 1.359995 + - 1.326065 + - - -2.485242 + - 0.109428 + - 0.142023 + - - -1.513659 + - 0.066661 + - -1.335177 + - - -1.288134 + - -2.108053 + - -0.178019 + - - -0.808117 + - -1.294041 + - 1.326048 + - - 1.200132 + - -2.137688 + - 0.189967 + - - 0.737093 + - -1.312069 + - -1.318316 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 560aaab2c6..5f859a848a 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -1,6 +1,5 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 C u0 p0 c0 {2,D} {4,S} {5,S} 2 C u0 p0 c0 {1,D} {3,D} 3 C u0 p1 c0 {2,D} @@ -91,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 133.43721529248154 + value: 133.43721529248148 class: ThermoData xyz_dict: coords: @@ -163,6 +162,45 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 140.39871467600773 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.119928 + - -3.0e-06 + - -4.0e-06 + - - -0.205808 + - 0.0 + - -2.0e-06 + - - -1.494981 + - 3.0e-06 + - 2.0e-06 + - - 1.692771 + - 0.935717 + - -5.0e-06 + - - 1.692767 + - -0.935725 + - -5.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -286,7 +324,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 134.18929002856476 + value: 134.1892900285647 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index 5db33cfe81..69142cf290 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.818360887424944 + value: -56.81836088742494 class: ThermoData xyz_dict: coords: @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.77462628005094 + value: -59.774626280050924 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.524202648978466 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.970607 + - -0.041243 + - 0.032806 + - - 0.674918 + - 0.749302 + - -0.037988 + - - -0.562012 + - -0.138017 + - 0.043585 + - - -1.748274 + - 0.532014 + - -0.021136 + - - -0.504745 + - -1.343601 + - 0.157257 + - - 2.030833 + - -0.767138 + - -0.789792 + - - 2.030198 + - -0.609971 + - 0.970967 + - - 2.840102 + - 0.628881 + - -0.026834 + - - 0.618523 + - 1.330388 + - -0.974645 + - - 0.61958 + - 1.488805 + - 0.779511 + - - -2.605277 + - -0.002119 + - 0.029543 + - - -1.799122 + - 1.535281 + - -0.114544 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index efa0db3e90..189f1ca28b 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.292951982160684 + value: -23.292951982160677 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.291136885092516 + value: -23.29113688509251 class: ThermoData xyz_dict: coords: @@ -288,6 +288,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.509611367092248 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.272937 + - -0.259501 + - -6.7e-05 + - - 0.0 + - 0.581032 + - -2.7e-05 + - - -1.272937 + - -0.259501 + - 8.3e-05 + - - 1.31947 + - -0.910287 + - -0.88804 + - - 1.319571 + - -0.910217 + - 0.887952 + - - 2.175263 + - 0.370367 + - -0.000143 + - - 5.2e-05 + - 1.246367 + - 0.879825 + - - -5.2e-05 + - 1.246293 + - -0.879935 + - - -2.175263 + - 0.370367 + - 0.000108 + - - -1.319572 + - -0.910291 + - -0.887882 + - - -1.319469 + - -0.910214 + - 0.88811 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -501,7 +570,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.920251074300868 + value: -24.92025107430086 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 3c7ed90816..66ad606d5f 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -246,6 +246,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.383665591172614 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.23326 + - -0.161857 + - -6.0e-06 + - - -0.133739 + - 0.451036 + - -2.1e-05 + - - -1.282899 + - -0.223974 + - 1.7e-05 + - - 1.185652 + - -1.260693 + - 4.2e-05 + - - 1.808597 + - 0.158088 + - 0.883903 + - - 1.808581 + - 0.15801 + - -0.883955 + - - -0.169579 + - 1.547678 + - -6.7e-05 + - - -2.24717 + - 0.290304 + - 4.0e-06 + - - -1.302948 + - -1.31879 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -488,7 +547,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.669303265013648 + value: 8.669303265013644 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index 8c02d86c8b..739b75cbbf 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.914128406774786 + value: -43.91412840677477 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.41227291484048 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.432983 + - -0.502443 + - -3.0e-06 + - - 0.541799 + - 0.728346 + - -0.000231 + - - -0.932971 + - 0.418517 + - 0.000313 + - - -1.399271 + - -0.688739 + - 0.000868 + - - 1.24119 + - -1.125512 + - 0.885099 + - - 1.240679 + - -1.126212 + - -0.8845 + - - 2.494793 + - -0.218804 + - -0.000421 + - - 0.733032 + - 1.37597 + - -0.875248 + - - 0.733536 + - 1.376662 + - 0.874163 + - - -1.601863 + - 1.318592 + - 0.000164 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 89ce374b8e..bebe908cda 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -82,7 +82,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.57083370469451 + value: 25.570833704694504 class: ThermoData xyz_dict: coords: @@ -268,6 +268,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.08965793276782 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.225903 + - -0.239744 + - -0.030954 + - - -0.080586 + - 0.548424 + - 0.029368 + - - -1.302458 + - -0.299883 + - -0.025188 + - - 1.292926 + - -0.956293 + - 0.802849 + - - 2.099678 + - 0.425789 + - 0.028822 + - - 1.299692 + - -0.812041 + - -0.968407 + - - -0.091988 + - 1.157809 + - 0.957938 + - - -0.109131 + - 1.293739 + - -0.7866 + - - -2.283583 + - 0.144763 + - -0.208955 + - - -1.265091 + - -1.356667 + - 0.25483 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -530,7 +594,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.83660217836492 + value: 24.836602178364913 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index f613d01f54..561f806a55 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.206702441053523 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.505328 + - 0.098623 + - 0.147744 + - - -0.148137 + - -0.046867 + - -0.483415 + - - 1.045847 + - 0.606967 + - 0.060681 + - - 0.819891 + - -0.772622 + - 0.244535 + - - -1.411968 + - 0.332417 + - 1.21797 + - - -2.077603 + - -0.835995 + - 0.049555 + - - -2.077291 + - 0.901636 + - -0.341318 + - - -0.15287 + - -0.268477 + - -1.560561 + - - 0.954117 + - 1.229722 + - 0.960291 + - - 1.878303 + - 0.871775 + - -0.603359 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -401,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.807643806828292 + value: -20.807643806828285 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 6d86d0464c..bbb6573aee 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -204,13 +204,62 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.6217441340597 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.241043 + - -0.000107 + - 0.000123 + - - -0.218507 + - -3.7e-05 + - 5.6e-05 + - - -1.427015 + - -6.0e-06 + - -2.9e-05 + - - 1.632653 + - -0.100673 + - 1.023196 + - - 1.632749 + - 0.93615 + - -0.424307 + - - 1.632634 + - -0.83586 + - -0.598478 + - - -2.500732 + - 1.5e-05 + - -0.000102 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.896024275237494 + value: 51.89602427523748 class: ThermoData xyz_dict: coords: @@ -357,7 +406,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.823899035380855 + value: 46.82389903538084 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index 0c68ed2e6f..0fea1eb067 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -163,6 +163,45 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 138.0066851309272 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.276626 + - -0.026572 + - -0.038142 + - - 0.0 + - 1.0e-06 + - -0.038142 + - - -1.276626 + - 0.026575 + - -0.038142 + - - 2.350752 + - -0.050107 + - -0.03814 + - - -2.350752 + - 0.050105 + - -0.03814 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -325,7 +364,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 135.2033799757964 + value: 135.20337997579634 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index 7822024626..84da95819d 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.94433058998348 + value: 38.944330589983466 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.05420873572585 + value: 35.05420873572584 class: ThermoData xyz_dict: coords: @@ -288,6 +288,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.470213406711665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.139722 + - 0.72405 + - 0.0 + - - 0.000244 + - 1.412798 + - 0.0 + - - -1.139481 + - 0.724458 + - 0.0 + - - -1.197189 + - -0.669698 + - 0.0 + - - -0.000257 + - -1.381871 + - 0.0 + - - 1.196932 + - -0.670127 + - 0.0 + - - 2.064416 + - 1.311902 + - 0.0 + - - -2.063964 + - 1.312641 + - 0.0 + - - -2.16139 + - -1.181438 + - 0.0 + - - -0.000453 + - -2.474346 + - 0.0 + - - 2.160949 + - -1.182213 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 6cfa889641..511311338b 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.0356660580653254 + value: 3.0356660580653245 class: ThermoData xyz_dict: coords: @@ -351,6 +351,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.137781604231813 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001924 + - -1.164862 + - -0.339297 + - - -1.154544 + - -0.450495 + - 0.17165 + - - -0.776008 + - 1.021775 + - -0.05694 + - - 0.772774 + - 1.02428 + - -0.056914 + - - 1.156073 + - -0.446756 + - 0.171658 + - - 0.003512 + - -2.148758 + - -0.086455 + - - -2.073189 + - -0.744747 + - -0.358774 + - - -1.326408 + - -0.626803 + - 1.256806 + - - -1.161151 + - 1.369333 + - -1.025988 + - - -1.202322 + - 1.675273 + - 0.717375 + - - 1.196951 + - 1.679128 + - 0.717435 + - - 1.156836 + - 1.373104 + - -1.025936 + - - 1.328497 + - -0.622527 + - 1.256813 + - - 2.075664 + - -0.738041 + - -0.358764 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index dc5bd3286f..a85388fbc7 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -50.643615306651526 + value: -50.64361530665151 class: ThermoData xyz_dict: coords: @@ -351,6 +351,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.13599627277938 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.259067 + - -0.629879 + - 0.609724 + - - -1.614944 + - 0.206759 + - -0.484883 + - - -0.091439 + - 1.051211 + - 0.035525 + - - 1.075938 + - -0.289767 + - -0.128373 + - - 2.469092 + - 0.073003 + - 0.328587 + - - 0.769709 + - -1.377429 + - -0.540327 + - - -3.190121 + - -1.084711 + - 0.237526 + - - -2.503175 + - -0.019486 + - 1.491457 + - - -1.587053 + - -1.44215 + - 0.920052 + - - -1.351914 + - -0.413691 + - -1.353456 + - - -2.282222 + - 1.010653 + - -0.828519 + - - 2.679755 + - 1.144099 + - 0.208063 + - - 3.196321 + - -0.526482 + - -0.234288 + - - 2.562728 + - -0.180462 + - 1.39593 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -609,7 +693,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -54.064870085334825 + value: -54.06487008533481 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index 35eba10884..1e1db3c977 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.189076533406556 + value: -60.18907653340654 class: ThermoData xyz_dict: coords: @@ -414,6 +414,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.80584882881104 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.591487 + - -1.309358 + - 0.727099 + - - 1.316474 + - -0.161886 + - -0.237358 + - - 2.521848 + - 0.752118 + - -0.433526 + - - -0.100697 + - 0.858492 + - 0.323748 + - - -1.463674 + - -0.164724 + - -0.201664 + - - -1.318525 + - -1.202014 + - -0.793932 + - - -2.811769 + - 0.387419 + - 0.199164 + - - 0.714502 + - -1.964865 + - 0.8159 + - - 2.431623 + - -1.917346 + - 0.354877 + - - 1.856627 + - -0.93261 + - 1.727054 + - - 0.995941 + - -0.57587 + - -1.205128 + - - 2.832822 + - 1.217516 + - 0.515194 + - - 3.372458 + - 0.16405 + - -0.810861 + - - 2.310349 + - 1.552656 + - -1.156888 + - - -3.076705 + - -0.022126 + - 1.186231 + - - -2.807214 + - 1.483364 + - 0.26978 + - - -3.563767 + - 0.053014 + - -0.527311 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -618,7 +717,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.44047259423924 + value: -58.440472594239225 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index 5d0b31b518..72bbdbc58b 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -189.1518879828395 + value: -189.15188798283944 class: ThermoData xyz_dict: coords: @@ -351,6 +351,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -180.28326878705317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.669802 + - -0.208276 + - 0.472632 + - - -1.523564 + - -0.082101 + - -0.204686 + - - -1.220917 + - -0.806712 + - -1.115498 + - - -0.697408 + - 1.079342 + - 0.29369 + - - 0.696753 + - 1.077145 + - -0.302566 + - - 1.52325 + - -0.079998 + - 0.205158 + - - 1.22096 + - -0.797126 + - 1.121992 + - - 2.669361 + - -0.211521 + - -0.471354 + - - -3.140889 + - -0.963058 + - 0.090955 + - - -1.235368 + - 2.004595 + - 0.033139 + - - -0.664138 + - 1.030382 + - 1.391485 + - - 1.234433 + - 2.004619 + - -0.049437 + - - 0.663519 + - 1.019374 + - -1.39993 + - - 3.140688 + - -0.963035 + - -0.083573 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index c429b85e62..e9ebda8aa5 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.09277968437211 + value: 54.0927796843721 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.459160754526685 + value: 51.45916075452667 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.99818701942845 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.977388 + - -0.197648 + - 8.5e-05 + - - 1.880483 + - 0.163688 + - 8.5e-05 + - - 0.483715 + - 0.598739 + - 8.5e-05 + - - -0.483713 + - -0.598734 + - 8.5e-05 + - - -1.880481 + - -0.163683 + - 8.5e-05 + - - -2.977385 + - 0.197653 + - 8.5e-05 + - - 0.31267 + - 1.230293 + - -0.884641 + - - 0.31267 + - 1.230293 + - 0.88481 + - - -0.312668 + - -1.230288 + - 0.88481 + - - -0.312668 + - -1.230288 + - -0.884641 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -337,7 +401,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.86455758280313 + value: 61.864557582803116 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 36a9181c17..b9e09954a1 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.814584737437706 + value: 33.81458473743769 class: ThermoData xyz_dict: coords: @@ -100,13 +100,37 @@ calculated_data: symbols: - S - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.30756594237779 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.084007 + - - 0.0 + - 0.0 + - -1.268378 + isotopes: + - 32 + - 1 + symbols: + - S + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.304096768692666 + value: 32.30409676869265 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index 59916a8370..f9861d8609 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -204,6 +204,55 @@ calculated_data: - F - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -280.7196025036266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.550985 + - -1.240532 + - 0.81028 + - - -1.4525 + - 0.623137 + - -0.033798 + - - 0.292805 + - 0.756173 + - 1.356955 + - - 1.4525 + - -0.623137 + - 0.033798 + - - -0.292805 + - -0.756173 + - -1.356955 + - - 0.550985 + - 1.240532 + - -0.81028 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index b1c7f4e6f8..3c16030ac6 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -120,6 +120,35 @@ calculated_data: - O - S - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.207573954445806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.246176 + - 0.0 + - 0.367544 + - - 0.0 + - 0.0 + - -0.373285 + - - -1.246176 + - 0.0 + - 0.367544 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -155,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.458996544133186 + value: -60.45899654413317 class: ThermoData xyz_dict: coords: @@ -242,7 +271,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.88059586596379 + value: -61.88059586596378 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 483ee10eaf..22528534c5 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -100,6 +100,30 @@ calculated_data: symbols: - S - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.922516542004807 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.502688 + - - 0.0 + - 0.0 + - -0.995885 + isotopes: + - 32 + - 16 + symbols: + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index 417a78ab86..acceef841b 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -94.72814600029254 + value: -94.72814600029251 class: ThermoData xyz_dict: coords: @@ -141,13 +141,47 @@ calculated_data: - O - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.71157177860393 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.9e-05 + - - 0.0 + - 0.0 + - -1.43784 + - - -1.245121 + - 0.0 + - 0.718901 + - - 1.245121 + - 0.0 + - 0.718901 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -84.61306560721897 + value: -84.61306560721894 class: ThermoData xyz_dict: coords: @@ -181,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -81.52206473120852 + value: -81.52206473120849 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index 1eaa98a220..3718ec78e1 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -173.60904819300902 + value: -173.60904819300896 class: ThermoData xyz_dict: coords: @@ -204,13 +204,62 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -160.53918548011433 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.048377 + - -0.665483 + - 0.844641 + - - -1.0e-06 + - 7.0e-06 + - -0.171421 + - - -0.64464 + - 1.094119 + - -0.83809 + - - 1.048388 + - 0.66541 + - 0.844686 + - - 0.644631 + - -1.094048 + - -0.838192 + - - -1.695133 + - 0.0044 + - 1.112032 + - - 1.695147 + - -0.004497 + - 1.112012 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -160.58494246585497 + value: -160.5849424658549 class: ThermoData xyz_dict: coords: @@ -406,7 +455,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -160.9764806716377 + value: -160.97648067163763 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index f30353f8fa..15dc66820e 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -162,6 +162,45 @@ calculated_data: - Cl - Cl - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.46900180949332 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-06 + - -1.192631 + - -1.262587 + - - -1.0e-06 + - -0.51551 + - -1.0e-06 + - - -1.571295 + - 0.813597 + - 1.0e-06 + - - 1.571297 + - 0.813594 + - 3.0e-06 + - - -3.0e-06 + - -1.192636 + - 1.262582 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index cdf7ab492f..2239016abf 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.524688225899368 + value: -23.52468822589936 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - Cl - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.9026854406106 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.8e-05 + - 8.8e-05 + - 8.8e-05 + - - 0.615866 + - -1.205291 + - 1.150918 + - - -1.372294 + - 0.864609 + - 0.725381 + - - 1.289266 + - 1.158179 + - -0.391465 + - - -0.532849 + - -0.817273 + - -1.484789 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index 9320e67f57..bb58a11ec2 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -158.9205434860638 + value: -158.92054348606374 class: ThermoData xyz_dict: coords: @@ -183,6 +183,50 @@ calculated_data: - F - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -152.12291266991173 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.663976 + - 3.0e-06 + - 0.0 + - - -0.663954 + - 1.4e-05 + - 0.0 + - - -1.381014 + - -1.095571 + - 0.0 + - - -1.380996 + - 1.095611 + - 0.0 + - - 1.381018 + - -1.095593 + - 0.0 + - - 1.381036 + - 1.095589 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index b550996a6f..0512e8d80b 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -223.74319939160463 + value: -223.74319939160458 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -224.22792032852936 + value: -224.2279203285293 class: ThermoData xyz_dict: coords: @@ -162,13 +162,52 @@ calculated_data: - F - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -219.6290990833285 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 6.0e-06 + - -4.0e-06 + - 7.0e-06 + - - -0.1627 + - 0.272881 + - -1.277082 + - - -0.923284 + - 0.62134 + - 0.702429 + - - -0.105319 + - -1.298255 + - 0.188037 + - - 1.191307 + - 0.404037 + - 0.386619 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -219.88576261978244 + value: -219.88576261978238 class: ThermoData xyz_dict: coords: @@ -285,7 +324,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -228.22265326933038 + value: -228.22265326933032 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 8c4e8d8df9..c91dd3e14c 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.408830934325064 + value: -14.40883093432506 class: ThermoData xyz_dict: coords: @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.453262332216625 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.266881 + - -0.12557 + - 0.220993 + - - -0.879953 + - -0.2234 + - -0.396121 + - - -0.032848 + - -1.380992 + - 0.135933 + - - 1.423908 + - -1.057909 + - -0.178614 + - - 1.659431 + - 0.376972 + - 0.293129 + - - 0.118915 + - 1.298693 + - -0.07664 + - - -2.843081 + - -1.040357 + - 0.008465 + - - -2.199605 + - 0.000856 + - 1.31226 + - - -2.830712 + - 0.726665 + - -0.185971 + - - -0.976758 + - -0.322422 + - -1.489752 + - - -0.170812 + - -1.460298 + - 1.228255 + - - -0.355852 + - -2.336627 + - -0.306778 + - - 2.122158 + - -1.757189 + - 0.306623 + - - 1.591919 + - -1.124635 + - -1.265918 + - - 2.504904 + - 0.856218 + - -0.219903 + - - 1.852435 + - 0.411183 + - 1.376197 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -587,7 +681,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.69943468196259 + value: -12.699434681962586 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index 639e750fd3..71b5bd4abb 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.02686739283021 + value: -48.0268673928302 class: ThermoData xyz_dict: coords: @@ -305,7 +305,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.620822714961584 + value: -51.62082271496158 class: ThermoData xyz_dict: coords: @@ -393,13 +393,107 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.295826464293654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.172563 + - -0.769453 + - 0.200167 + - - 1.250921 + - 0.694973 + - -0.221564 + - - -0.003345 + - 1.443683 + - 0.232568 + - - -1.25417 + - 0.689154 + - -0.221483 + - - -1.168987 + - -0.774924 + - 0.2002 + - - 0.003222 + - -1.388144 + - -0.272498 + - - 2.01905 + - -1.345095 + - -0.201182 + - - 1.21713 + - -0.838402 + - 1.308646 + - - 2.161528 + - 1.155139 + - 0.19401 + - - 1.333678 + - 0.741534 + - -1.320509 + - - -0.00576 + - 2.475818 + - -0.150636 + - - -0.003477 + - 1.51644 + - 1.335293 + - - -2.166874 + - 1.14508 + - 0.194165 + - - -1.337216 + - 0.735361 + - -1.320422 + - - -2.01279 + - -1.354483 + - -0.201163 + - - -1.21322 + - -0.844118 + - 1.308676 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.30109985962734 + value: -42.30109985962733 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index 8062c10802..61550e1529 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -393,13 +393,107 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.198585682010415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.712102 + - 2.7e-05 + - -0.161377 + - - 0.980022 + - 1.278385 + - 0.253648 + - - -0.426365 + - 1.371221 + - -0.331775 + - - -1.502357 + - -2.1e-05 + - 0.191112 + - - -0.426325 + - -1.371229 + - -0.331783 + - - 0.980059 + - -1.278356 + - 0.253639 + - - 2.725282 + - 4.0e-05 + - 0.270246 + - - 1.843499 + - 3.2e-05 + - -1.258856 + - - 0.913385 + - 1.326524 + - 1.353546 + - - 1.56064 + - 2.157816 + - -0.071519 + - - -0.385524 + - 1.396651 + - -1.434131 + - - -0.93353 + - 2.290036 + - -0.002767 + - - -0.933463 + - -2.29006 + - -0.002781 + - - -0.385483 + - -1.39665 + - -1.43414 + - - 0.913424 + - -1.326503 + - 1.353538 + - - 1.560703 + - -2.157767 + - -0.071532 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.8918869763263757 + value: -3.891886976326375 class: ThermoData xyz_dict: coords: @@ -681,7 +775,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.086020631474081 + value: -15.086020631474078 class: ThermoData xyz_dict: coords: @@ -775,7 +869,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.201159728079837 + value: -9.201159728079833 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index bb8a95869d..48c2cfb34e 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.149719701544727 + value: -14.149719701544724 class: ThermoData xyz_dict: coords: @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.2140692138698626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.472889 + - 0.195907 + - 0.047437 + - - -1.014035 + - 0.007304 + - -0.351643 + - - -0.119027 + - 1.169595 + - 0.090662 + - - 1.610151 + - 0.570379 + - 0.023813 + - - 1.118331 + - -1.194539 + - -0.107431 + - - -0.367629 + - -1.251195 + - 0.233382 + - - -2.576418 + - 0.253296 + - 1.143185 + - - -2.888011 + - 1.12146 + - -0.379331 + - - -3.091538 + - -0.642952 + - -0.305656 + - - -0.952145 + - -0.064162 + - -1.45238 + - - -0.227601 + - 2.048654 + - -0.560829 + - - -0.363771 + - 1.47501 + - 1.121047 + - - 1.304739 + - -1.546859 + - -1.133277 + - - 1.732319 + - -1.795465 + - 0.577627 + - - -0.503279 + - -1.251592 + - 1.328778 + - - -0.833109 + - -2.170321 + - -0.156487 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -493,7 +587,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.8950757250166004 + value: 0.8950757250166002 class: ThermoData xyz_dict: coords: @@ -587,7 +681,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.47447340214804 + value: -12.474473402148037 class: ThermoData xyz_dict: coords: @@ -775,7 +869,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.592305531292398 + value: -8.592305531292395 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index 2fb5cbbcd7..726ca1873a 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -257,7 +257,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.26742279678904 + value: -42.267422796789035 class: ThermoData xyz_dict: coords: @@ -330,6 +330,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.4961774645203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.003278 + - -1.235849 + - -0.005268 + - - -1.15693 + - -0.430761 + - 0.129429 + - - -0.727165 + - 0.991746 + - -0.227824 + - - 0.73111 + - 0.987099 + - 0.229337 + - - 1.154191 + - -0.435498 + - -0.135475 + - - -1.530965 + - -0.479094 + - 1.170315 + - - -1.951261 + - -0.818286 + - -0.528388 + - - -1.341877 + - 1.76142 + - 0.2596 + - - -0.78541 + - 1.149997 + - -1.316688 + - - 1.349467 + - 1.756435 + - -0.253992 + - - 0.790092 + - 1.139281 + - 1.319027 + - - 1.946572 + - -0.830304 + - 0.520364 + - - 1.528151 + - -0.480051 + - -1.176554 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -494,7 +573,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.36807264257314 + value: -41.368072642573125 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index e1d6419f24..4246c3b6cd 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.141279846914432 + value: -6.14127984691443 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.217511992980164 + value: -7.217511992980162 class: ThermoData xyz_dict: coords: @@ -330,13 +330,92 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.9877054896208185 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.274975 + - -0.713055 + - 0.273608 + - - 1.275012 + - 0.713049 + - -0.273574 + - - -0.060058 + - 1.334129 + - 0.134236 + - - -1.314321 + - 1.6e-05 + - -0.000104 + - - -0.060065 + - -1.334115 + - -0.134328 + - - 1.353195 + - -0.687712 + - 1.372963 + - - 2.122441 + - -1.305284 + - -0.10462 + - - 2.122451 + - 1.305266 + - 0.104734 + - - 1.353335 + - 0.687705 + - -1.372922 + - - -0.027891 + - 1.698349 + - 1.172459 + - - -0.350719 + - 2.172487 + - -0.514009 + - - -0.350799 + - -2.17247 + - 0.513888 + - - -0.027805 + - -1.698334 + - -1.172549 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.2984655523529265 + value: 1.298465552352926 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index 01c558f9a1..99440a89a8 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -141,7 +141,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.411643010162928 + value: 15.411643010162924 class: ThermoData xyz_dict: coords: @@ -477,6 +477,120 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.492118111464197 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.412268 + - -0.211442 + - 0.36222 + - - 1.15695 + - 0.430807 + - 0.033373 + - - 1.291198 + - 1.659807 + - -0.730182 + - - 9.0e-06 + - -0.308641 + - -8.3e-05 + - - 2.0e-05 + - -1.979245 + - -0.000222 + - - -1.156942 + - 0.430796 + - -0.033417 + - - -2.412253 + - -0.211417 + - -0.362361 + - - -1.291202 + - 1.659675 + - 0.730331 + - - 3.123967 + - 0.558305 + - 0.696894 + - - 2.840685 + - -0.747122 + - -0.503569 + - - 2.263476 + - -0.942449 + - 1.165378 + - - 2.100895 + - 1.547192 + - -1.470692 + - - 1.531999 + - 2.525801 + - -0.090608 + - - 0.365957 + - 1.872722 + - -1.277448 + - - -2.840652 + - -0.747252 + - 0.503341 + - - -3.123967 + - 0.558376 + - -0.696895 + - - -2.26346 + - -0.942283 + - -1.165646 + - - -0.365962 + - 1.872513 + - 1.277629 + - - -2.100897 + - 1.546936 + - 1.470824 + - - -1.532013 + - 2.525767 + - 0.090894 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -597,7 +711,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.36764465588193 + value: 16.36764465588192 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index f7bc8f1f8e..4cb753dccc 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.522246130633857 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.100775 + - -0.008511 + - 0.0 + - - -0.333912 + - 0.123828 + - -1.146065 + - - -1.32561 + - -0.142098 + - 0.0 + - - -0.333912 + - 0.123828 + - 1.146065 + - - -0.413874 + - 1.134262 + - -1.573933 + - - -0.328043 + - -0.610282 + - -1.963598 + - - -1.6489 + - -1.192912 + - 0.0 + - - -2.225457 + - 0.491776 + - 0.0 + - - -0.413874 + - 1.134262 + - 1.573933 + - - -0.328043 + - -0.610282 + - 1.963598 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 91de228515..e044d9ddea 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -204,6 +204,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.325888058540432 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.795521 + - -0.739913 + - -4.5e-05 + - - 0.795735 + - 0.739732 + - -2.2e-05 + - - -0.860872 + - 0.00015 + - 0.00013 + - - 1.082952 + - -1.258266 + - 0.91977 + - - 1.082771 + - -1.258238 + - -0.919931 + - - 1.083134 + - 1.258002 + - -0.919893 + - - 1.083315 + - 1.257974 + - 0.919808 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -259,7 +308,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.98605229637548 + value: 25.986052296375473 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index c51bbc8b02..15664a24a4 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.623946215976851 + value: 6.623946215976849 class: ThermoData xyz_dict: coords: @@ -246,6 +246,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.273260538704227 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.235022 + - -1.103141 + - -0.002078 + - - 0.277004 + - 0.06244 + - -0.00225 + - - -1.361418 + - -0.119538 + - -0.06691 + - - 0.867804 + - 1.271674 + - 0.022036 + - - 2.057002 + - -0.94808 + - 0.714979 + - - 1.676125 + - -1.213898 + - -1.005917 + - - 0.703627 + - -2.027278 + - 0.24627 + - - 0.286248 + - 2.099696 + - -0.004258 + - - 1.872453 + - 1.378066 + - 0.061924 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index 777a5ead66..c61abd81d0 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.46840598452073 + value: 29.46840598452072 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.59832965514997 + value: 28.598329655149964 class: ThermoData xyz_dict: coords: @@ -246,6 +246,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.940751087708755 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.195186 + - 1.0e-06 + - 0.0 + - - -0.000472 + - 1.235933 + - 0.0 + - - -1.265088 + - 0.713801 + - 0.0 + - - -1.265087 + - -0.713803 + - 0.0 + - - -0.00047 + - -1.235933 + - 0.0 + - - 0.291815 + - 2.284805 + - 0.0 + - - -2.166979 + - 1.326364 + - 0.0 + - - -2.166976 + - -1.326368 + - 0.0 + - - 0.291819 + - -2.284804 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -370,7 +429,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.838955799318555 + value: 32.83895579931854 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 233f85af99..c81871d450 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -225,6 +225,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.49252012304478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.039716 + - -1.14682 + - 0.031264 + - - -0.312836 + - 0.0 + - -3.0e-06 + - - -1.039734 + - 1.146809 + - -0.031276 + - - 1.352539 + - 1.4e-05 + - 4.0e-06 + - - -2.019297 + - -1.158586 + - -0.221166 + - - -0.520622 + - -2.009356 + - -0.055972 + - - -2.019317 + - 1.158559 + - 0.221147 + - - -0.520655 + - 2.009353 + - 0.055965 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index 8b53f9c2c6..68e66242fc 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.23494300424207 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.903012 + - 0.00593 + - 0.013752 + - - 1.19695 + - 1.205998 + - -0.059773 + - - -0.196653 + - 1.198988 + - -0.076143 + - - -0.913353 + - -0.002517 + - -0.017893 + - - -0.191165 + - -1.199558 + - 0.052456 + - - 1.202879 + - -1.198138 + - 0.069096 + - - -2.420316 + - -0.003399 + - -0.002213 + - - 2.995125 + - 0.009162 + - 0.024159 + - - 1.735096 + - 2.155546 + - -0.108012 + - - -0.740768 + - 2.145664 + - -0.137586 + - - -0.730638 + - -2.149964 + - 0.092775 + - - 1.745406 + - -2.144899 + - 0.122539 + - - -2.829236 + - 0.830955 + - -0.590271 + - - -2.826912 + - -0.940259 + - -0.409225 + - - -2.801084 + - 0.101991 + - 1.02681 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -734,7 +823,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.26399558121314 + value: 25.263995581213134 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 527af4edaf..091a23bca9 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -142,6 +142,40 @@ calculated_data: - Cl - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.010621567039674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -5.3e-05 + - 9.8e-05 + - -0.262443 + - - 0.084964 + - -1.690457 + - 0.035574 + - - -1.506544 + - 0.771855 + - 0.035695 + - - 1.421581 + - 0.918875 + - 0.035689 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index 7fe7aceb32..150b45becd 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.79845880320127 + value: -111.79845880320124 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -113.81207223732864 + value: -113.81207223732861 class: ThermoData xyz_dict: coords: @@ -142,6 +142,40 @@ calculated_data: - F - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.36156013627225 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 8.0e-06 + - 8.0e-06 + - 0.322141 + - - 1.092519 + - -0.609951 + - -0.071111 + - - -0.018055 + - 1.251151 + - -0.071085 + - - -1.074459 + - -0.641216 + - -0.07109 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -182,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.71662165239067 + value: -111.71662165239064 class: ThermoData xyz_dict: coords: @@ -284,7 +318,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -116.08577781602948 + value: -116.08577781602945 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index 2a2834fa15..eb3189c6ba 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -330,6 +330,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.3252471613624517 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.736968 + - 1.171989 + - -0.06574 + - - -1.0e-06 + - 7.0e-05 + - 0.339684 + - - -1.383373 + - 0.05223 + - -0.065837 + - - 0.646573 + - -1.224145 + - -0.065426 + - - 0.257242 + - 2.079439 + - 0.332209 + - - 1.762591 + - 1.132824 + - 0.332418 + - - 0.807915 + - 1.284551 + - -1.17296 + - - -1.929358 + - -0.816893 + - 0.332275 + - - -1.516284 + - 0.057141 + - -1.173068 + - - -1.86229 + - 0.960096 + - 0.332131 + - - 0.708995 + - -1.341952 + - -1.172614 + - - 0.099723 + - -2.092758 + - 0.33261 + - - 1.672173 + - -1.262368 + - 0.33289 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -573,7 +652,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.2842152420779955 + value: -7.284215242077994 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index 98ea1b22ea..a91602066f 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.745402639741924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.956075 + - -0.816511 + - -0.382615 + - - -0.736827 + - 0.024808 + - -0.668503 + - - 0.586936 + - -0.207837 + - -0.031707 + - - -0.253048 + - 1.339724 + - 0.507837 + - - 0.742524 + - -1.294211 + - 1.012565 + - - 1.817429 + - -0.013326 + - -0.895119 + - - -2.867309 + - -0.282126 + - -0.687254 + - - -2.050562 + - -1.056605 + - 0.684185 + - - -1.910474 + - -1.758979 + - -0.95267 + - - -0.679253 + - 0.361422 + - -1.711397 + - - 1.629814 + - -1.098859 + - 1.632645 + - - 0.88279 + - -2.271981 + - 0.521543 + - - -0.124954 + - -1.357905 + - 1.680402 + - - 1.667492 + - 0.78994 + - -1.629504 + - - 2.689618 + - 0.247046 + - -0.27706 + - - 2.050936 + - -0.946472 + - -1.434965 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 7ea7dca661..ae6caf8b0a 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -162,13 +162,52 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.072932674772403 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.121325 + - -0.237476 + - 0.11644 + - - 1.0e-06 + - 0.585173 + - 1.0e-05 + - - -1.121319 + - -0.237477 + - -0.116446 + - - 1.309299 + - -0.468785 + - -0.80647 + - - -1.309291 + - -0.468816 + - 0.806457 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.350833981385623 + value: -17.350833981385616 class: ThermoData xyz_dict: coords: @@ -285,7 +324,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.32955488967217 + value: -20.329554889672163 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index 50d7df8ec4..1f5c4a6527 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.114827361667304 + value: 10.1148273616673 class: ThermoData xyz_dict: coords: @@ -142,6 +142,40 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.011730610784658 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.137016 + - -0.10964 + - -3.0e-06 + - - -0.158324 + - 0.533338 + - 2.0e-06 + - - -1.088321 + - -0.293043 + - -1.0e-06 + - - 0.864515 + - -1.045773 + - -7.0e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index 6c554a446b..37c821deef 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -1,11 +1,11 @@ RMG_version: 3.0.0 adjacency_list: | - 1 C u0 p1 c-1 {2,S} {3,S} {4,S} - 2 H u0 p0 c0 {1,S} - 3 H u0 p0 c0 {1,S} - 4 C u0 p0 c0 {1,S} {5,D} {6,S} - 5 O u0 p2 c0 {4,D} - 6 H u0 p0 c0 {4,S} + 1 O u0 p2 c0 {3,D} + 2 C u0 p1 c-1 {3,S} {4,S} {5,S} + 3 C u0 p0 c0 {1,D} {2,S} {6,S} + 4 H u0 p0 c0 {2,S} + 5 H u0 p0 c0 {2,S} + 6 H u0 p0 c0 {3,S} calculated_data: ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) : class: CalculatedDataEntry @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.63534002445669 + value: -36.635340024456674 class: ThermoData xyz_dict: coords: @@ -183,6 +183,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.533588024385292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.176669 + - -0.170142 + - 0.0 + - - -0.111036 + - 0.341248 + - 0.0 + - - -1.227325 + - -0.226935 + - 0.0 + - - 2.041443 + - 0.50423 + - 0.0 + - - 1.352703 + - -1.254278 + - 0.0 + - - -0.101714 + - 1.489006 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -432,5 +476,5 @@ reference_data: units: kJ/mol value: -160.63 class: ThermoData -smiles: '[CH2-]C=O' +smiles: '[C-]C=O' symmetry_number: 1.0 diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index 466b2979bd..3f115b4f2b 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -184,6 +184,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.531521738947605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.16552 + - -0.171247 + - 0.0 + - - -0.14391 + - 0.403742 + - 0.0 + - - -1.169832 + - -0.265954 + - 0.0 + - - 2.06103 + - 0.454525 + - 0.0 + - - 1.265866 + - -1.25973 + - 0.0 + - - -0.19601 + - 1.518315 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -322,7 +366,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.059771275992197 + value: 4.059771275992195 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index 23093d78ee..5e79f86325 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -1,10 +1,10 @@ RMG_version: 3.0.0 adjacency_list: | - 1 C u0 p0 c0 {2,D} {4,S} {5,S} - 2 C u0 p1 c-1 {1,D} {3,S} - 3 H u0 p0 c0 {2,S} + 1 C u0 p0 c0 {2,D} {3,S} {4,S} + 2 C u0 p1 c-1 {1,D} {5,S} + 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} - 5 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} calculated_data: ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) : class: CalculatedDataEntry @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.46900602239752 + value: 56.46900602239751 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.73824284012267 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.564497 + - -0.027145 + - 0.0 + - - -0.771734 + - 0.212471 + - 0.0 + - - 1.308602 + - 0.802705 + - 0.0 + - - 1.081471 + - -1.02211 + - 0.0 + - - -1.267849 + - -0.80971 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -285,7 +324,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.679295710177655 + value: 57.67929571017764 class: ThermoData xyz_dict: coords: @@ -386,5 +425,5 @@ reference_data: units: kJ/mol value: 232.59 class: ThermoData -smiles: C=[CH-] +smiles: '[C-]=C' symmetry_number: 2.0 diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index e2457f1206..48763f8462 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -7,13 +7,57 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.5069892275426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.095247 + - -0.317297 + - 0.0 + - - 1.067239 + - 0.522352 + - 0.0 + - - -0.733107 + - -0.035537 + - 0.0 + - - 1.966056 + - -1.401841 + - 0.0 + - - 3.112844 + - 0.081219 + - 0.0 + - - 1.176485 + - 1.608722 + - 0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.67291807545492 + value: 21.672918075454913 class: ThermoData xyz_dict: coords: @@ -57,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.2343429772231 + value: 22.234342977223093 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index f6886e4d0c..70e9339fca 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -183,6 +183,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.468967844474463 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6471 + - -0.278868 + - 0.000108 + - - 0.572939 + - 0.501389 + - 8.3e-05 + - - -1.052394 + - -0.107642 + - -0.00024 + - - 1.571516 + - -1.368159 + - -7.4e-05 + - - 2.640275 + - 0.17489 + - 0.000316 + - - 0.620602 + - 1.592566 + - 0.000261 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index 1a51ef21a0..0cb9f97ec8 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.51980449282147 + value: 1.5198044928214696 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.0301596812084612 + value: -1.0301596812084608 class: ThermoData xyz_dict: coords: @@ -288,6 +288,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.532306253234221 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.157593 + - 0.208844 + - 0.204828 + - - -0.932089 + - 0.207526 + - -0.310245 + - - -0.036633 + - -0.778756 + - -0.036418 + - - 1.283363 + - -0.480418 + - 0.010149 + - - 1.833927 + - 0.727362 + - 0.143188 + - - -2.871282 + - 0.975182 + - -0.097535 + - - -2.470371 + - -0.557263 + - 0.916834 + - - -0.580025 + - 0.963468 + - -1.023246 + - - 1.881249 + - -1.392195 + - -0.060983 + - - 2.920581 + - 0.812538 + - 0.156512 + - - 1.246291 + - 1.639667 + - 0.260962 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -363,7 +432,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.196676761468528 + value: 7.1966767614685265 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index 2826d96525..70dd165c35 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.820110817595754 + value: -33.82011081759574 class: ThermoData xyz_dict: coords: @@ -183,13 +183,57 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.902284583958217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.174829 + - -0.20164 + - 0.0 + - - 0.008993 + - 0.427804 + - 0.0 + - - -1.155461 + - -0.215872 + - 0.0 + - - 1.22836 + - -1.291916 + - 0.0 + - - 2.097962 + - 0.377772 + - 0.0 + - - -0.117403 + - 1.514632 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.918970628405482 + value: -28.918970628405475 class: ThermoData xyz_dict: coords: @@ -233,7 +277,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.48502894931604 + value: -30.485028949316032 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index 0ab55b9c76..0b535591ad 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 72.13049058458631 + value: 72.13049058458628 class: ThermoData xyz_dict: coords: @@ -163,6 +163,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.70597382500551 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.587256 + - -0.028431 + - 0.0 + - - -0.711077 + - 0.152694 + - 0.0 + - - 1.292093 + - 0.81223 + - 0.0 + - - 1.031048 + - -1.03625 + - 0.0 + - - -1.609859 + - -0.465549 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -325,7 +364,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 74.18828581684606 + value: 74.18828581684603 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 686fa86e88..b51f6dc3f7 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -1,6 +1,5 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 C u0 p0 c0 {2,D} {3,S} {4,S} 2 C u0 p1 c0 {1,D} 3 H u0 p0 c0 {1,S} @@ -46,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 99.0598011744351 + value: 99.05980117443507 class: ThermoData xyz_dict: coords: @@ -80,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 98.61817404981505 + value: 98.61817404981502 class: ThermoData xyz_dict: coords: @@ -114,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 98.64736968860524 + value: 98.64736968860521 class: ThermoData xyz_dict: coords: @@ -142,6 +141,40 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 102.66580779475727 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.826523 + - -7.0e-06 + - 0.0 + - - -0.473008 + - 3.0e-06 + - 0.0 + - - -1.024617 + - 0.948459 + - 0.0 + - - -1.024637 + - -0.948441 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -182,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 103.63625890622266 + value: 103.63625890622264 class: ThermoData xyz_dict: coords: @@ -284,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 103.80852839423224 + value: 103.80852839423221 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 8118acfeab..7e00afa929 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.716811453012184 + value: -56.71681145301217 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.65181799089466 + value: -56.65181799089465 class: ThermoData xyz_dict: coords: @@ -120,6 +120,35 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.849410077962986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.123603 + - - -0.754929 + - 0.0 + - -0.471927 + - - 0.754929 + - 0.0 + - -0.471927 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -300,7 +329,7 @@ reference_data: uncertainty: 0.1 uncertainty_type: +|- units: kJ/mol - value: 917.8 + value: 917.8000000000001 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index d5d3bf7a19..dc25b09eb2 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -183,6 +183,50 @@ calculated_data: - Cl - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.220407638179395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.666003 + - 0.0 + - 0.958879 + - - -1.646759 + - 0.0 + - -0.455867 + - - 0.666003 + - 0.0 + - 0.958879 + - - 1.646759 + - 0.0 + - -0.455867 + - - -1.218458 + - 0.0 + - 1.900037 + - - 1.218458 + - 0.0 + - 1.900037 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -321,7 +365,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.7134769967904534 + value: 0.7134769967904532 class: ThermoData xyz_dict: coords: @@ -365,7 +409,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.514074559541124 + value: 4.514074559541122 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 746e8a93f2..ba5856793f 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.797237944047005 + value: 3.797237944047004 class: ThermoData xyz_dict: coords: @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.398706523484035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.666071 + - -1.303705 + - -0.053629 + - - -0.666184 + - -1.303654 + - 0.053564 + - - -1.493448 + - -0.0464 + - 0.106319 + - - -0.693878 + - 1.186295 + - -0.320174 + - - 0.693965 + - 1.186226 + - 0.320227 + - - 1.493437 + - -0.046516 + - -0.106321 + - - 1.199228 + - -2.258594 + - -0.107954 + - - -1.199418 + - -2.258503 + - 0.10784 + - - -2.386208 + - -0.163473 + - -0.53009 + - - -1.881165 + - 0.088367 + - 1.133293 + - - -1.242637 + - 2.104935 + - -0.061228 + - - -0.582373 + - 1.184358 + - -1.418553 + - - 0.58246 + - 1.184249 + - 1.418606 + - - 1.242798 + - 2.104833 + - 0.061321 + - - 1.881169 + - 0.088268 + - -1.133287 + - - 2.386185 + - -0.163691 + - 0.530086 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index 71091bd143..10a7dc2586 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -82.43465855704457 + value: -82.43465855704454 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.14405362178007 + value: -83.14405362178005 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 53de52b776..695195abb6 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.55690307558415 + value: -29.55690307558414 class: ThermoData xyz_dict: coords: @@ -351,6 +351,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.454788563277013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.945782 + - 1.107658 + - -0.097034 + - - -8.3e-05 + - -6.6e-05 + - 0.368151 + - - 1.432143 + - 0.265068 + - -0.096874 + - - -0.486495 + - -1.37298 + - -0.096929 + - - -1.971782 + - 0.939146 + - 0.265409 + - - -0.618238 + - 2.094552 + - 0.265158 + - - -0.983705 + - 1.151861 + - -1.198516 + - - -0.000144 + - -1.2e-05 + - 1.473172 + - - 2.123046 + - -0.51194 + - 0.265536 + - - 1.799118 + - 1.23793 + - 0.265476 + - - 1.489534 + - 0.275673 + - -1.198352 + - - -1.504924 + - -1.58283 + - 0.265282 + - - 0.172517 + - -2.177196 + - 0.265526 + - - -0.505818 + - -1.427958 + - -1.198407 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index e6ac489f02..5451067570 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -331,6 +331,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.614422031734186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.267099 + - 0.680209 + - 0.102538 + - - 5.0e-06 + - -0.058984 + - -0.340257 + - - 1.267159 + - 0.680106 + - 0.102568 + - - -5.8e-05 + - -1.481817 + - 0.112237 + - - -1.286574 + - 1.706466 + - -0.2952 + - - -2.173944 + - 0.164706 + - -0.249264 + - - -1.318987 + - 0.740918 + - 1.201468 + - - 1.8e-05 + - -0.060932 + - -1.45287 + - - 1.286727 + - 1.706361 + - -0.295173 + - - 1.319025 + - 0.740814 + - 1.201498 + - - 2.17397 + - 0.164528 + - -0.249211 + - - -0.936666 + - -2.039706 + - 0.198581 + - - 0.936502 + - -2.03979 + - 0.198568 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -416,7 +495,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.1566629973469 + value: 24.156662997346892 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index b387dd0e80..7fe72f602e 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -414,6 +414,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.96609520783571 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.087293 + - 0.04099 + - 0.102467 + - - 0.753766 + - 0.679513 + - -0.272513 + - - -0.48468 + - 0.000972 + - 0.329649 + - - -1.74735 + - 0.798171 + - 0.000907 + - - -0.630489 + - -1.453704 + - -0.119991 + - - 2.203869 + - -0.020583 + - 1.196557 + - - 2.931152 + - 0.628143 + - -0.289497 + - - 2.18425 + - -0.978679 + - -0.299911 + - - 0.75964 + - 1.736035 + - 0.045916 + - - 0.647811 + - 0.697748 + - -1.372731 + - - -0.360657 + - 0.00342 + - 1.428908 + - - -1.669867 + - 1.838432 + - 0.353367 + - - -2.638486 + - 0.349819 + - 0.466686 + - - -1.918897 + - 0.826643 + - -1.088189 + - - -0.712883 + - -1.515741 + - -1.218361 + - - -1.535875 + - -1.910771 + - 0.308292 + - - 0.226602 + - -2.070791 + - 0.187555 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -816,7 +915,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.74774056322923 + value: -33.747740563229215 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index a675a757c7..bfdd9ba395 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -82,7 +82,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.63156323099386 + value: 22.63156323099385 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.688885149021665 + value: 21.688885149021658 class: ThermoData xyz_dict: coords: @@ -268,13 +268,77 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.269766798354073 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.296411 + - -0.198956 + - -0.01304 + - - 0.0 + - 0.533231 + - -0.016547 + - - -1.296411 + - -0.198956 + - -0.01304 + - - 1.299839 + - -1.02042 + - -0.750921 + - - 2.146274 + - 0.463122 + - -0.234931 + - - 1.502914 + - -0.669898 + - 0.970432 + - - 0.0 + - 1.603816 + - 0.211038 + - - -1.502911 + - -0.669904 + - 0.97043 + - - -2.146275 + - 0.463124 + - -0.234923 + - - -1.299842 + - -1.020415 + - -0.750926 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.397293244796654 + value: 25.397293244796646 class: ThermoData xyz_dict: coords: @@ -402,7 +466,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.9713412941165 + value: 21.971341294116492 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index 7132401062..771e08c248 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.336938169392381 + value: 11.336938169392377 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.902149091577294 + value: 6.902149091577292 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index 829d1b5783..edaf04bba5 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.32182473947107 + value: -29.32182473947106 class: ThermoData xyz_dict: coords: @@ -351,6 +351,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.58825060258328 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.954306 + - -0.119879 + - -8.0e-06 + - - 0.566791 + - 0.511927 + - -2.0e-05 + - - -0.566791 + - -0.511929 + - 1.7e-05 + - - -1.954307 + - 0.119877 + - 4.0e-06 + - - 2.102014 + - -0.755139 + - -0.887936 + - - 2.746989 + - 0.643146 + - -3.5e-05 + - - 2.102023 + - -0.755087 + - 0.887955 + - - 0.459329 + - 1.169562 + - 0.880463 + - - 0.45932 + - 1.169509 + - -0.880541 + - - -0.459329 + - -1.169564 + - -0.880466 + - - -0.45932 + - -1.169511 + - 0.880539 + - - -2.102014 + - 0.755139 + - 0.887931 + - - -2.746989 + - -0.643149 + - 3.2e-05 + - - -2.102024 + - 0.755083 + - -0.88796 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -609,7 +693,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.941463102231594 + value: -29.941463102231587 class: ThermoData xyz_dict: coords: @@ -693,7 +777,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.65272662648441 + value: -28.6527266264844 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index 3b7b1bc8ff..678de43c74 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -331,6 +331,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.982340244998717 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.884211 + - -0.133949 + - 0.011418 + - - 0.508822 + - 0.520121 + - -0.046684 + - - -0.642019 + - -0.485352 + - 0.020336 + - - -1.994676 + - 0.132641 + - -0.015814 + - - 2.015155 + - -0.704439 + - 0.94483 + - - 2.027729 + - -0.834484 + - -0.826659 + - - 2.688984 + - 0.614422 + - -0.038162 + - - 0.40417 + - 1.239385 + - 0.784011 + - - 0.415165 + - 1.111317 + - -0.973262 + - - -0.542268 + - -1.219715 + - -0.801271 + - - -0.529671 + - -1.091857 + - 0.945527 + - - -2.882565 + - -0.473965 + - -0.208916 + - - -2.142443 + - 1.174311 + - 0.283325 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index 37a8c0580b..957f686b8d 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -540,6 +540,135 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.819795833484896 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.827728 + - -0.350789 + - 2.9e-05 + - - 2.556387 + - 0.490774 + - -9.2e-05 + - - 1.277662 + - -0.343369 + - 2.7e-05 + - - 0.0 + - 0.490848 + - -8.7e-05 + - - -1.277661 + - -0.343369 + - 2.7e-05 + - - -2.556386 + - 0.490773 + - -7.9e-05 + - - -3.827727 + - -0.350791 + - 3.3e-05 + - - 3.873719 + - -1.001269 + - 0.887982 + - - 3.873719 + - -1.001527 + - -0.887735 + - - 4.730281 + - 0.278441 + - -6.2e-05 + - - 2.553347 + - 1.157004 + - 0.880214 + - - 2.553348 + - 1.156751 + - -0.880591 + - - 1.277899 + - -1.010677 + - -0.880888 + - - 1.277903 + - -1.010429 + - 0.881129 + - - 0.0 + - 1.157652 + - -0.88119 + - - 0.0 + - 1.157892 + - 0.880833 + - - -1.277897 + - -1.010437 + - 0.881124 + - - -1.277902 + - -1.01067 + - -0.880893 + - - -2.553345 + - 1.156991 + - 0.880237 + - - -2.553348 + - 1.156763 + - -0.880567 + - - -3.873721 + - -1.001512 + - -0.887743 + - - -3.873714 + - -1.001287 + - 0.887974 + - - -4.73028 + - 0.278439 + - -4.3e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -675,7 +804,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.82783915914036 + value: -29.827839159140353 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index cce09eb2d2..5c4ee1ebc8 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -477,6 +477,120 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.736603587697147 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.210368 + - -0.208247 + - -1.7e-05 + - - 1.885126 + - 0.545586 + - -1.4e-05 + - - 0.665552 + - -0.37292 + - -1.4e-05 + - - -0.665553 + - 0.372909 + - -1.7e-05 + - - -1.885127 + - -0.545597 + - -9.0e-06 + - - -3.210369 + - 0.208236 + - -1.7e-05 + - - 4.068398 + - 0.480469 + - -1.2e-05 + - - 3.300198 + - -0.854262 + - -0.887876 + - - 3.300196 + - -0.854273 + - 0.887835 + - - 1.837251 + - 1.209966 + - -0.88042 + - - 1.837253 + - 1.209962 + - 0.880396 + - - 0.710908 + - -1.038562 + - -0.881046 + - - 0.710905 + - -1.038559 + - 0.881021 + - - -0.710909 + - 1.038543 + - -0.881056 + - - -0.710906 + - 1.038556 + - 0.881011 + - - -1.837254 + - -1.209966 + - 0.880406 + - - -1.837253 + - -1.209984 + - -0.88041 + - - -3.300199 + - 0.854245 + - -0.887882 + - - -3.300197 + - 0.854269 + - 0.88783 + - - -4.068399 + - -0.480479 + - -7.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -825,7 +939,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.834076225896645 + value: -39.83407622589663 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index 969b0bf05c..0b0cd55c92 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.73783009981853 + value: -48.73783009981852 class: ThermoData xyz_dict: coords: @@ -603,6 +603,150 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.870324863877045 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.479311 + - -0.255989 + - -1.6e-05 + - - 3.17718 + - 0.537095 + - -2.3e-05 + - - 1.930759 + - -0.344582 + - -1.8e-05 + - - 0.622643 + - 0.440965 + - -2.1e-05 + - - -0.622644 + - -0.440977 + - -2.2e-05 + - - -1.93076 + - 0.34457 + - -2.0e-05 + - - -3.177181 + - -0.537107 + - -2.7e-05 + - - -4.479312 + - 0.255977 + - -2.2e-05 + - - 5.357552 + - 0.406749 + - -2.2e-05 + - - 4.54975 + - -0.904424 + - -0.887859 + - - 4.549751 + - -0.904408 + - 0.887839 + - - 3.149067 + - 1.202613 + - -0.880419 + - - 3.149065 + - 1.202626 + - 0.880363 + - - 1.95602 + - -1.011302 + - 0.880972 + - - 1.956019 + - -1.01131 + - -0.881002 + - - 0.597446 + - 1.107419 + - -0.880992 + - - 0.597444 + - 1.107421 + - 0.880948 + - - -0.597447 + - -1.107431 + - -0.880994 + - - -0.597446 + - -1.107434 + - 0.880946 + - - -1.956019 + - 1.011298 + - -0.881004 + - - -1.956022 + - 1.011289 + - 0.88097 + - - -3.149067 + - -1.202638 + - 0.880359 + - - -3.149067 + - -1.202625 + - -0.880423 + - - -4.549751 + - 0.904412 + - -0.887865 + - - -4.549753 + - 0.904396 + - 0.887833 + - - -5.357553 + - -0.406761 + - -2.9e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -1041,7 +1185,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.75681060882708 + value: -49.75681060882707 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index 1b3196fc22..f06291dc5d 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -414,13 +414,112 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.673711587450423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.550268 + - -0.322623 + - 1.9e-05 + - - 1.278794 + - 0.518785 + - -3.2e-05 + - - 0.0 + - -0.315159 + - 1.1e-05 + - - -1.278794 + - 0.518785 + - -3.5e-05 + - - -2.550267 + - -0.322624 + - 5.0e-06 + - - 3.452685 + - 0.30682 + - -1.4e-05 + - - 2.596484 + - -0.973234 + - -0.887837 + - - 2.596479 + - -0.973133 + - 0.887949 + - - 1.275891 + - 1.184815 + - -0.88053 + - - 1.275885 + - 1.184913 + - 0.880392 + - - -1.0e-06 + - -0.982527 + - 0.881146 + - - 1.0e-06 + - -0.98262 + - -0.881054 + - - -1.27589 + - 1.184908 + - 0.880393 + - - -1.275886 + - 1.184819 + - -0.880529 + - - -2.596481 + - -0.973226 + - -0.887857 + - - -2.596482 + - -0.973141 + - 0.887928 + - - -3.452685 + - 0.30682 + - -2.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.456323370625608 + value: -27.4563233706256 class: ThermoData xyz_dict: coords: @@ -816,7 +915,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.928815522969806 + value: -32.92881552296979 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index b3592b7763..d790fe7a1a 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -498,6 +498,125 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.60988974367478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.724131 + - 0.000228 + - -0.244284 + - - -2.232534 + - -0.000251 + - -0.556921 + - - -1.354814 + - 0.000867 + - 0.700549 + - - 0.120302 + - 0.000372 + - 0.383119 + - - 0.816197 + - -1.201281 + - 0.207137 + - - 2.167389 + - -1.20484 + - -0.135224 + - - 2.848253 + - -0.000648 + - -0.309404 + - - 2.16762 + - 1.204054 + - -0.137864 + - - 0.816429 + - 1.201503 + - 0.204505 + - - -4.327586 + - -0.000586 + - -1.164052 + - - -4.008414 + - -0.887217 + - 0.343268 + - - -4.008203 + - 0.88887 + - 0.341559 + - - -1.975581 + - 0.878953 + - -1.171554 + - - -1.975787 + - -0.880707 + - -1.169846 + - - -1.6017 + - 0.88438 + - 1.312818 + - - -1.601921 + - -0.881386 + - 1.314544 + - - 0.289684 + - -2.150167 + - 0.344798 + - - 2.692628 + - -2.154092 + - -0.263911 + - - 3.90762 + - -0.001041 + - -0.575195 + - - 2.693041 + - 2.152921 + - -0.26863 + - - 0.290098 + - 2.15079 + - 0.340088 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index bfbeedd4c9..88d3d5be5f 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -222,7 +222,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.84870346693139 + value: -38.848703466931376 class: ThermoData xyz_dict: coords: @@ -414,6 +414,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.65031564391648 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.248303 + - 1.39299 + - -0.593773 + - - -2.9e-05 + - 4.0e-06 + - -6.0e-05 + - - -0.742482 + - -0.867861 + - -1.024809 + - - 1.343505 + - -0.65494 + - 0.347117 + - - -0.849363 + - 0.129867 + - 1.271286 + - - -0.700757 + - 1.888877 + - -0.85325 + - - 0.781331 + - 2.039973 + - 0.121228 + - - 0.857063 + - 1.331309 + - -1.51004 + - - -0.934937 + - -1.876555 + - -0.625524 + - - -1.713327 + - -0.421673 + - -1.293714 + - - -0.155404 + - -0.97891 + - -1.950524 + - - 1.196578 + - -1.658884 + - 0.776574 + - - 1.976339 + - -0.761518 + - -0.548478 + - - 1.900394 + - -0.052672 + - 1.082703 + - - -1.822438 + - 0.598096 + - 1.052575 + - - -1.044381 + - -0.856924 + - 1.720888 + - - -0.340414 + - 0.749193 + - 2.027155 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index 493db51d84..0ae08f0eff 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 116.55011899429145 + value: 116.55011899429142 class: ThermoData xyz_dict: coords: @@ -267,13 +267,77 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.29940899237175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.703948 + - -1.05265 + - 0.0 + - - -1.461201 + - 0.135659 + - 0.0 + - - -0.624423 + - 1.239449 + - 0.0 + - - 0.624414 + - 1.239452 + - 0.0 + - - 1.461199 + - 0.135667 + - 0.0 + - - 0.703952 + - -1.052646 + - 0.0 + - - -1.230667 + - -2.010664 + - 0.0 + - - -2.552152 + - 0.134233 + - 0.0 + - - 2.55215 + - 0.134249 + - 0.0 + - - 1.230678 + - -2.010656 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 130.85418523243683 + value: 130.85418523243678 class: ThermoData xyz_dict: coords: @@ -465,7 +529,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 117.63023463545778 + value: 117.63023463545775 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index a2281f4ee5..1b306eb0a7 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -331,13 +331,92 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.451820964103465 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.935343 + - -0.166332 + - -0.060025 + - - 0.569791 + - 0.506105 + - 0.04924 + - - -0.578849 + - -0.445709 + - 0.043778 + - - -1.982484 + - 0.040046 + - -0.051131 + - - 2.01824 + - -0.741328 + - -0.995036 + - - 2.098507 + - -0.865104 + - 0.775466 + - - 2.750688 + - 0.571793 + - -0.042816 + - - 0.443268 + - 1.238475 + - -0.771164 + - - 0.540033 + - 1.121701 + - 0.974491 + - - -0.395877 + - -1.484844 + - 0.339508 + - - -2.688639 + - -0.775097 + - -0.266983 + - - -2.319387 + - 0.51723 + - 0.89226 + - - -2.093498 + - 0.807133 + - -0.83741 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.625879777074747 + value: 22.62587977707474 class: ThermoData xyz_dict: coords: @@ -495,7 +574,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.71654487421329 + value: 17.716544874213284 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index 38dee7a645..772dc305ab 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -179,7 +179,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.27689681825295 + value: 13.276896818252947 class: ThermoData xyz_dict: coords: @@ -258,7 +258,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.356002776552765 + value: 13.356002776552762 class: ThermoData xyz_dict: coords: @@ -331,6 +331,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.849955461093096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.699848 + - 1.309975 + - -0.015699 + - - 0.000214 + - -0.000156 + - 0.142886 + - - 1.484291 + - -0.04896 + - -0.020873 + - - -0.78467 + - -1.261121 + - -0.017139 + - - -1.703463 + - 1.295242 + - 0.438962 + - - -0.128998 + - 2.136386 + - 0.437468 + - - -0.8419 + - 1.574002 + - -1.08522 + - - 1.780274 + - -0.05676 + - -1.091434 + - - 1.975023 + - 0.827021 + - 0.433043 + - - 1.916024 + - -0.957079 + - 0.429796 + - - -1.785277 + - -1.180642 + - 0.437253 + - - -0.943466 + - -1.514234 + - -1.086946 + - - -0.269705 + - -2.123792 + - 0.435414 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index c0e7a61d34..912b738564 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.045372617158246 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.960087 + - -0.079009 + - 4.1e-05 + - - 0.538494 + - 0.394459 + - 7.5e-05 + - - -0.538495 + - -0.394466 + - -2.3e-05 + - - -1.960088 + - 0.079002 + - 1.2e-05 + - - 2.021059 + - -1.177391 + - -8.4e-05 + - - 2.503271 + - 0.293069 + - 0.884169 + - - 2.503296 + - 0.293272 + - -0.883986 + - - 0.389122 + - 1.482585 + - 0.00019 + - - -0.389123 + - -1.482592 + - -0.000137 + - - -2.503277 + - -0.29309 + - -0.884107 + - - -2.503292 + - -0.293265 + - 0.884048 + - - -2.02106 + - 1.177384 + - 0.000121 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: From e98ed6a758455904e11ffbc012358810b45380bc Mon Sep 17 00:00:00 2001 From: Duminda Date: Wed, 9 Sep 2020 23:53:40 -0400 Subject: [PATCH 24/75] add psi4 b3lyp g-31g(d,p) This copied from Gaussian --- input/quantum_corrections/data.py | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index c1ec105251..f02ef8f9fe 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -395,6 +395,11 @@ 'H': -0.500426155, 'C': -37.850331697831, 'O': -75.0535872748806, 'S': -398.100820107242 }, + #copies from gaussian + "LevelOfTheory(method='b3lyp',basis='631g(d,p)',software='psi4')": { + 'H': -0.500426155, 'C': -37.850331697831, 'O': -75.0535872748806, 'S': -398.100820107242 + }, + # Calculated atomic energies "LevelOfTheory(method='b3lyp',basis='6311+g(3df,2p)',software='gaussian')": { 'H': -0.502155915123 + SOC['H'], 'C': -37.8574709934 + SOC['C'], From 2c9a85d9f6a5803f81d023066e0f05aa98145254 Mon Sep 17 00:00:00 2001 From: Duminda Date: Sat, 12 Sep 2020 09:41:32 -0400 Subject: [PATCH 25/75] duplicated b3lyp/6-31G atom energies for Orca --- input/quantum_corrections/data.py | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index f02ef8f9fe..06f8096a9a 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -400,6 +400,11 @@ 'H': -0.500426155, 'C': -37.850331697831, 'O': -75.0535872748806, 'S': -398.100820107242 }, + # copies from gaussian + "LevelOfTheory(method='b3lyp',basis='631g(d,p)',software='orca')": { + 'H': -0.500426155, 'C': -37.850331697831, 'O': -75.0535872748806, 'S': -398.100820107242 + }, + # Calculated atomic energies "LevelOfTheory(method='b3lyp',basis='6311+g(3df,2p)',software='gaussian')": { 'H': -0.502155915123 + SOC['H'], 'C': -37.8574709934 + SOC['C'], From 9f7c98b14bbb3c6f9dfeac9f19c9e78e067d88d5 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Mon, 25 May 2020 12:50:49 -0400 Subject: [PATCH 26/75] Add frequency scale factor for B3LYP-D3BJ/def2-TZVP --- input/quantum_corrections/data.py | 1 + 1 file changed, 1 insertion(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 46fcc7a130..e94d247039 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -438,6 +438,7 @@ "LevelOfTheory(method='b3lyp',basis='6311g(d,p)')": 0.967, # [2] "LevelOfTheory(method='b3lyp',basis='6311+g(3df,2p)')": 0.967, # [2] "LevelOfTheory(method='b3lyp',basis='6311+g(3df,2pd)')": 0.970, # [2] + "LevelOfTheory(method='b3lyp-d3bj',basis='def2-tzvp')": 0.999, # [4] "LevelOfTheory(method='m062x',basis='631g(d,p)')": 0.952, # [2] "LevelOfTheory(method='m062x',basis='631+g(d,p)')": 0.979, # [3] "LevelOfTheory(method='m062x',basis='6311+g(d,p)')": 0.983, # [3] From 165bb9167449e42ff5bfc21f3f6c0be9759f322d Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Wed, 27 May 2020 17:38:23 -0400 Subject: [PATCH 27/75] Add frequency scale factor for wB97M-V/def2-TZVP --- input/quantum_corrections/data.py | 1 + 1 file changed, 1 insertion(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index e94d247039..06a0cb1adb 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -454,6 +454,7 @@ "LevelOfTheory(method='wb97xd',basis='6311++g(d,p)',software='gaussian')": 0.988, # [4] "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": 0.988, # [4] "LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian')": 0.986, # [4] + "LevelOfTheory(method='wb97mv',basis='def2tzvp')": 1.001, # [4] "LevelOfTheory(method='wb97mv',basis='def2tzvpd')": 1.002, # [4] "LevelOfTheory(method='apfd',basis='def2tzvp')": 0.993, # [4] "LevelOfTheory(method='apfd',basis='def2tzvpp')": 0.992, # [4] From 52bb5aa951415a25ce4e8acbbce7e3ed215839d5 Mon Sep 17 00:00:00 2001 From: Mark Payne Date: Wed, 27 May 2020 13:54:20 -0400 Subject: [PATCH 28/75] Update wB97M-V/dev2-TZVPD enthalpies Recalculate enthalpies using newly added frequency scaling factor and updated enthalpies of formation of the atoms. --- input/reference_sets/main/(E)-Diazene.yml | 2 +- input/reference_sets/main/(Methylamino)methyl.yml | 2 +- input/reference_sets/main/(Methylthio)cyclopentane.yml | 2 +- input/reference_sets/main/(Methylthio)ethane.yml | 2 +- input/reference_sets/main/(R)-(-)-2-Butanol.yml | 2 +- input/reference_sets/main/(Z)-2-Pentene.yml | 2 +- input/reference_sets/main/1-(Methylthio)butane.yml | 2 +- input/reference_sets/main/1-Butanethiol.yml | 2 +- input/reference_sets/main/1-Butene.yml | 2 +- input/reference_sets/main/1-Butyne.yml | 2 +- input/reference_sets/main/1-Hydroxyethyl.yml | 2 +- input/reference_sets/main/1-Methyl-1H-Pyrrole.yml | 2 +- input/reference_sets/main/1-Methylcyclopentene.yml | 2 +- input/reference_sets/main/1-Methylethenyl.yml | 2 +- input/reference_sets/main/1-Pentanethiol.yml | 2 +- input/reference_sets/main/1-Pentanol.yml | 2 +- input/reference_sets/main/1-Propanethiol.yml | 2 +- input/reference_sets/main/1-Propanol.yml | 2 +- input/reference_sets/main/1-Propenyl.yml | 2 +- input/reference_sets/main/1-Propynyl anion.yml | 2 +- input/reference_sets/main/1-Propynyl.yml | 2 +- input/reference_sets/main/11-Dichloroethane.yml | 2 +- input/reference_sets/main/11-Dichloroethene.yml | 2 +- input/reference_sets/main/11-Difluoroethane.yml | 2 +- input/reference_sets/main/11-Difluoroethene.yml | 2 +- input/reference_sets/main/11-Dimethoxyethane.yml | 2 +- input/reference_sets/main/111-Trichloroethane.yml | 2 +- input/reference_sets/main/12-Butadiene.yml | 2 +- input/reference_sets/main/12-Butanediamine.yml | 2 +- input/reference_sets/main/12-Diaminopropane.yml | 2 +- input/reference_sets/main/12-Dichloroethane.yml | 2 +- input/reference_sets/main/12-Difluoroacetylene.yml | 2 +- input/reference_sets/main/12-Difluoroethane.yml | 2 +- input/reference_sets/main/12-Dimethoxyethane.yml | 2 +- input/reference_sets/main/12-Ethanedithiol.yml | 2 +- input/reference_sets/main/12-Propadienyl anion.yml | 2 +- input/reference_sets/main/13-Benzodithiole-2-thione.yml | 2 +- input/reference_sets/main/13-Butadiene.yml | 2 +- input/reference_sets/main/13-Butadiyne.yml | 2 +- input/reference_sets/main/13-Dithiane-2-thione.yml | 2 +- input/reference_sets/main/13-Propanedithiol.yml | 2 +- input/reference_sets/main/135-Triazine.yml | 2 +- input/reference_sets/main/135-Trioxane.yml | 2 +- input/reference_sets/main/14-Butanedithiol.yml | 2 +- input/reference_sets/main/14-Difluorobenzene.yml | 2 +- input/reference_sets/main/14-Dioxane.yml | 2 +- input/reference_sets/main/15-Hexadiene.yml | 2 +- input/reference_sets/main/1H-124-Triazole.yml | 2 +- input/reference_sets/main/1H-Imidazole.yml | 2 +- input/reference_sets/main/1H-Pyrazole.yml | 2 +- input/reference_sets/main/2-(Methylthio)propane.yml | 2 +- input/reference_sets/main/2-Bromoethanol.yml | 2 +- input/reference_sets/main/2-Butanethiol.yml | 2 +- input/reference_sets/main/2-Butyne.yml | 2 +- input/reference_sets/main/2-Butynedinitrile.yml | 2 +- input/reference_sets/main/2-Chlorobutane.yml | 2 +- input/reference_sets/main/2-Chloroethanol.yml | 2 +- input/reference_sets/main/2-Hydroxyethyl.yml | 2 +- input/reference_sets/main/2-Methoxypropane.yml | 2 +- input/reference_sets/main/2-Methyl-1-butanethiol.yml | 2 +- input/reference_sets/main/2-Methyl-1-propanamine.yml | 2 +- input/reference_sets/main/2-Methyl-1-propanethiol.yml | 2 +- input/reference_sets/main/2-Methyl-1-propanol.yml | 2 +- input/reference_sets/main/2-Methyl-12-propanediamine.yml | 2 +- input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml | 2 +- input/reference_sets/main/2-Methyl-2-butanethiol.yml | 2 +- input/reference_sets/main/2-Methyl-2-propanamine.yml | 2 +- input/reference_sets/main/2-Methyl-2-propanethiol.yml | 2 +- input/reference_sets/main/2-Methyl-2H-tetrazole.yml | 2 +- input/reference_sets/main/2-Methylpropanamide.yml | 2 +- input/reference_sets/main/2-Methylthiophene.yml | 2 +- input/reference_sets/main/2-Propanethiol.yml | 2 +- input/reference_sets/main/2-Propanol.yml | 2 +- input/reference_sets/main/2-Propynyl.yml | 2 +- input/reference_sets/main/2-Propynylidyne.yml | 2 +- input/reference_sets/main/22-Dimethyl-1-propanethiol.yml | 2 +- input/reference_sets/main/23-Butanedione.yml | 2 +- input/reference_sets/main/23-Dihydrothiophene.yml | 2 +- input/reference_sets/main/23-Dimethylbutane.yml | 2 +- input/reference_sets/main/25-Dihydrothiophene.yml | 2 +- input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml | 2 +- input/reference_sets/main/3-Methyl-1-butanethiol.yml | 2 +- input/reference_sets/main/3-Methyl-2-butanethiol.yml | 2 +- input/reference_sets/main/3-Methyl-2-butanone.yml | 2 +- input/reference_sets/main/3-Methylenepentane.yml | 2 +- input/reference_sets/main/3-Methylisoxazole.yml | 2 +- input/reference_sets/main/3-Methylthiophene.yml | 2 +- input/reference_sets/main/34-Dihydro-2H-pyran.yml | 2 +- input/reference_sets/main/4-Methylene-2-oxetanone.yml | 2 +- input/reference_sets/main/4-Methylthiazole.yml | 2 +- input/reference_sets/main/4-Thiazolecarbonitrile.yml | 2 +- input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml | 2 +- input/reference_sets/main/5-Methylisoxazole.yml | 2 +- input/reference_sets/main/Acetaldehyde.yml | 2 +- input/reference_sets/main/Acetaldoxime.yml | 2 +- input/reference_sets/main/Acetic acid.yml | 2 +- input/reference_sets/main/Acetone.yml | 2 +- input/reference_sets/main/Acetonyl.yml | 2 +- input/reference_sets/main/Acetyl chloride.yml | 2 +- input/reference_sets/main/Acetyl.yml | 2 +- input/reference_sets/main/Acetylene.yml | 2 +- input/reference_sets/main/Adamantane.yml | 2 +- input/reference_sets/main/Allene.yml | 2 +- input/reference_sets/main/Allyl.yml | 2 +- input/reference_sets/main/Amidogen.yml | 2 +- input/reference_sets/main/Aminomethyl.yml | 2 +- input/reference_sets/main/Aminomethylium.yml | 2 +- input/reference_sets/main/Ammonia.yml | 2 +- input/reference_sets/main/Ammonium.yml | 2 +- input/reference_sets/main/Aniline.yml | 2 +- input/reference_sets/main/Anisole.yml | 2 +- input/reference_sets/main/Azanide.yml | 2 +- input/reference_sets/main/Benzaldehyde.yml | 2 +- input/reference_sets/main/Benzene.yml | 2 +- input/reference_sets/main/Benzenethiol.yml | 2 +- input/reference_sets/main/Benzyl.yml | 2 +- input/reference_sets/main/Benzylide.yml | 2 +- input/reference_sets/main/Bicyclo1.1.0butane.yml | 2 +- input/reference_sets/main/Bromine monochloride.yml | 2 +- input/reference_sets/main/Bromine monofluoride.yml | 2 +- input/reference_sets/main/Bromine monoxide.yml | 2 +- input/reference_sets/main/Bromodifluoromethane.yml | 2 +- input/reference_sets/main/Bromotrichloromethane.yml | 2 +- input/reference_sets/main/Bromotrifluoromethane.yml | 2 +- input/reference_sets/main/Butanamide.yml | 2 +- input/reference_sets/main/Carbon dioxide.yml | 2 +- input/reference_sets/main/Carbon disulfide.yml | 2 +- input/reference_sets/main/Carbon monoxide.yml | 2 +- input/reference_sets/main/Carbonic acid.yml | 2 +- input/reference_sets/main/Carbonoxidesulfide.yml | 2 +- input/reference_sets/main/Chlorine fluoride.yml | 2 +- input/reference_sets/main/Chlorine monoxide.yml | 2 +- input/reference_sets/main/Chloro hypochlorite.yml | 2 +- input/reference_sets/main/Chloroacetylene.yml | 2 +- input/reference_sets/main/Chlorobenzene.yml | 2 +- input/reference_sets/main/Chlorodioxidanyl.yml | 2 +- input/reference_sets/main/Chloroethane.yml | 2 +- input/reference_sets/main/Chloroform.yml | 2 +- input/reference_sets/main/Chloroformyl.yml | 2 +- input/reference_sets/main/Chloromethane.yml | 2 +- input/reference_sets/main/Chloromethyl.yml | 2 +- input/reference_sets/main/Chloromethylene.yml | 2 +- input/reference_sets/main/Chlorooxy hypochlorite.yml | 2 +- input/reference_sets/main/Chlorotrifluoromethane.yml | 2 +- input/reference_sets/main/Cyanato.yml | 2 +- input/reference_sets/main/Cyanic acid.yml | 2 +- input/reference_sets/main/Cyanic fluoride.yml | 2 +- input/reference_sets/main/Cyanide.yml | 2 +- input/reference_sets/main/Cyanogen chloride.yml | 2 +- input/reference_sets/main/Cyanogen.yml | 2 +- input/reference_sets/main/Cyclobutane.yml | 2 +- input/reference_sets/main/Cyclobutene.yml | 2 +- input/reference_sets/main/Cyclobutylamine.yml | 2 +- input/reference_sets/main/Cyclohexane.yml | 2 +- input/reference_sets/main/Cyclohexanone.yml | 2 +- input/reference_sets/main/Cyclopentadiene.yml | 2 +- input/reference_sets/main/Cyclopentanamine.yml | 2 +- input/reference_sets/main/Cyclopentane.yml | 2 +- input/reference_sets/main/Cyclopentanethiol.yml | 2 +- input/reference_sets/main/Cyclopentene.yml | 2 +- input/reference_sets/main/Cycloprop-1-enyl.yml | 2 +- input/reference_sets/main/Cycloprop-2-enyl.yml | 2 +- input/reference_sets/main/Cyclopropane.yml | 2 +- input/reference_sets/main/Cyclopropanecarbonitrile.yml | 2 +- input/reference_sets/main/Cyclopropene.yml | 2 +- input/reference_sets/main/Cyclopropenylidene.yml | 2 +- input/reference_sets/main/Diazenyl.yml | 2 +- input/reference_sets/main/Diazynium.yml | 2 +- input/reference_sets/main/Dibromine.yml | 2 +- input/reference_sets/main/Dibromophosgene.yml | 2 +- input/reference_sets/main/Dichlorine.yml | 2 +- input/reference_sets/main/Dichloroacetylene.yml | 2 +- input/reference_sets/main/Dichloromethane.yml | 2 +- input/reference_sets/main/Dichloromethyl.yml | 2 +- input/reference_sets/main/Dichloromethylene.yml | 2 +- input/reference_sets/main/Diethyl sulfoxide.yml | 2 +- input/reference_sets/main/Diethylhydroxylamine.yml | 2 +- input/reference_sets/main/Difluorine.yml | 2 +- input/reference_sets/main/Difluorodichloromethane.yml | 2 +- input/reference_sets/main/Difluorodioxidane.yml | 2 +- input/reference_sets/main/Difluoromethylene.yml | 2 +- input/reference_sets/main/Difluorophosgene.yml | 2 +- input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml | 2 +- input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml | 2 +- input/reference_sets/main/Dihydrogen.yml | 2 +- input/reference_sets/main/Dimethoxymethane.yml | 2 +- input/reference_sets/main/Dimethyl disulfide.yml | 2 +- input/reference_sets/main/Dimethyl ester sulfurous acid.yml | 2 +- input/reference_sets/main/Dimethyl ether.yml | 2 +- input/reference_sets/main/Dimethyl sulfate.yml | 2 +- input/reference_sets/main/Dimethyl sulfide.yml | 2 +- input/reference_sets/main/Dimethyl sulfoxide.yml | 2 +- input/reference_sets/main/Dimethylamine.yml | 2 +- input/reference_sets/main/Dinitrogen dioxide.yml | 2 +- input/reference_sets/main/Dinitrogen pentoxide.yml | 2 +- input/reference_sets/main/Dinitrogen tetraoxide.yml | 2 +- input/reference_sets/main/Dinitrogen trioxide.yml | 2 +- input/reference_sets/main/Dinitrogen.yml | 2 +- input/reference_sets/main/Dioxidanide.yml | 2 +- input/reference_sets/main/Dioxidanyl.yml | 2 +- input/reference_sets/main/Dioxirane.yml | 2 +- input/reference_sets/main/Dioxygen.yml | 2 +- input/reference_sets/main/Dioxymethyl.yml | 2 +- input/reference_sets/main/Disulfur monoxide.yml | 2 +- input/reference_sets/main/Disulfur.yml | 2 +- input/reference_sets/main/Ethane.yml | 2 +- input/reference_sets/main/Ethanedithioamide.yml | 2 +- input/reference_sets/main/Ethanethiol.yml | 2 +- input/reference_sets/main/Ethanol.yml | 2 +- input/reference_sets/main/Ethenol.yml | 2 +- input/reference_sets/main/Ethoxide.yml | 2 +- input/reference_sets/main/Ethoxy.yml | 2 +- input/reference_sets/main/Ethoxyacetonitrile.yml | 2 +- input/reference_sets/main/Ethoxyethene.yml | 2 +- input/reference_sets/main/Ethyl acetate.yml | 2 +- input/reference_sets/main/Ethyl bromide.yml | 2 +- input/reference_sets/main/Ethyl methyl sulfite.yml | 2 +- input/reference_sets/main/Ethyl propyl sulfide.yml | 2 +- input/reference_sets/main/Ethyl.yml | 2 +- input/reference_sets/main/Ethylbenzene.yml | 2 +- input/reference_sets/main/Ethylcyclobutane.yml | 2 +- input/reference_sets/main/Ethylene glycol.yml | 2 +- input/reference_sets/main/Ethylene.yml | 2 +- input/reference_sets/main/Ethylenediamine.yml | 2 +- input/reference_sets/main/Ethylidene.yml | 2 +- input/reference_sets/main/Ethylidyne.yml | 2 +- input/reference_sets/main/Ethynol anion.yml | 2 +- input/reference_sets/main/Fluoroacetylene.yml | 2 +- input/reference_sets/main/Fluorobenzene.yml | 2 +- input/reference_sets/main/Fluorodioxidanyl.yml | 2 +- input/reference_sets/main/Fluoroethane.yml | 2 +- input/reference_sets/main/Fluoroform.yml | 2 +- input/reference_sets/main/Fluoroformyl.yml | 2 +- input/reference_sets/main/Fluoromethylene.yml | 2 +- input/reference_sets/main/Fluoromethylidyne.yml | 2 +- input/reference_sets/main/Fluorooxidanyl.yml | 2 +- input/reference_sets/main/Formaldehyde cation.yml | 2 +- input/reference_sets/main/Formaldehyde.yml | 2 +- input/reference_sets/main/Formate.yml | 2 +- input/reference_sets/main/Formic acid.yml | 2 +- input/reference_sets/main/Formyl anion.yml | 2 +- input/reference_sets/main/Formyl chloride.yml | 2 +- input/reference_sets/main/Formyl fluoride.yml | 2 +- input/reference_sets/main/Formyl.yml | 2 +- input/reference_sets/main/Formyloxidanyl.yml | 2 +- input/reference_sets/main/Fulminic acid.yml | 2 +- input/reference_sets/main/Fulvene.yml | 2 +- input/reference_sets/main/Furan.yml | 2 +- input/reference_sets/main/Glyoxal.yml | 2 +- input/reference_sets/main/Hydrazine.yml | 2 +- input/reference_sets/main/Hydrazinecarbothioamide.yml | 2 +- input/reference_sets/main/Hydrazino.yml | 2 +- input/reference_sets/main/Hydrazoic acid.yml | 2 +- input/reference_sets/main/Hydrogen bromide.yml | 2 +- input/reference_sets/main/Hydrogen chloride.yml | 2 +- input/reference_sets/main/Hydrogen cyanide.yml | 2 +- input/reference_sets/main/Hydrogen fluoride.yml | 2 +- input/reference_sets/main/Hydrogen isocyanide.yml | 2 +- input/reference_sets/main/Hydrogen peroxide.yml | 2 +- input/reference_sets/main/Hydrogen sulfide.yml | 2 +- input/reference_sets/main/Hydroxide.yml | 2 +- input/reference_sets/main/Hydroxyformyl.yml | 2 +- input/reference_sets/main/Hydroxyl.yml | 2 +- input/reference_sets/main/Hydroxylamine.yml | 2 +- input/reference_sets/main/Hydroxymethyl.yml | 2 +- input/reference_sets/main/Hydroxymethylene.yml | 2 +- input/reference_sets/main/Hydroxymethylium.yml | 2 +- input/reference_sets/main/Hydroxyoxomethylium.yml | 2 +- input/reference_sets/main/Hypobromite.yml | 2 +- input/reference_sets/main/Hypobromous acid.yml | 2 +- input/reference_sets/main/Hypochlorous acid.yml | 2 +- input/reference_sets/main/Hypoflorous acid.yml | 2 +- input/reference_sets/main/Hypofluorite.yml | 2 +- input/reference_sets/main/Imidogen.yml | 2 +- input/reference_sets/main/Iminomethyl.yml | 2 +- input/reference_sets/main/Isobutene.yml | 2 +- input/reference_sets/main/Isocyanic acid.yml | 2 +- input/reference_sets/main/Isofulminic acid.yml | 2 +- input/reference_sets/main/Isoprene.yml | 2 +- input/reference_sets/main/Ketene.yml | 2 +- input/reference_sets/main/Malononitrile.yml | 2 +- input/reference_sets/main/Metadifluorobenzene.yml | 2 +- input/reference_sets/main/Methane.yml | 2 +- input/reference_sets/main/Methanethiol.yml | 2 +- input/reference_sets/main/Methanide.yml | 2 +- input/reference_sets/main/Methanimine.yml | 2 +- input/reference_sets/main/Methanol.yml | 2 +- input/reference_sets/main/Methoxide.yml | 2 +- input/reference_sets/main/Methoxy.yml | 2 +- input/reference_sets/main/Methoxyacetonitrile.yml | 2 +- input/reference_sets/main/Methyl bromide.yml | 2 +- input/reference_sets/main/Methyl fluoride.yml | 2 +- input/reference_sets/main/Methyl formate.yml | 2 +- input/reference_sets/main/Methyl hydroperoxide.yml | 2 +- input/reference_sets/main/Methyl nitrate.yml | 2 +- input/reference_sets/main/Methyl nitrite.yml | 2 +- input/reference_sets/main/Methyl propyl ether.yml | 2 +- input/reference_sets/main/Methyl.yml | 2 +- input/reference_sets/main/Methylamidogen anion.yml | 2 +- input/reference_sets/main/Methylamidogen.yml | 2 +- input/reference_sets/main/Methylamine.yml | 2 +- input/reference_sets/main/Methylcyclopentane.yml | 2 +- input/reference_sets/main/Methylene fluoride.yml | 2 +- input/reference_sets/main/Methylene.yml | 2 +- input/reference_sets/main/Methyleneamidogen anion.yml | 2 +- input/reference_sets/main/Methyleneamidogen.yml | 2 +- input/reference_sets/main/Methylidyne.yml | 2 +- input/reference_sets/main/Methylium.yml | 2 +- input/reference_sets/main/Methylperoxy anion.yml | 2 +- input/reference_sets/main/Methylperoxy.yml | 2 +- input/reference_sets/main/Methylthiirane.yml | 2 +- input/reference_sets/main/Nitrate.yml | 2 +- input/reference_sets/main/Nitric acid.yml | 2 +- input/reference_sets/main/Nitric oxide.yml | 2 +- input/reference_sets/main/Nitrilomethyl.yml | 2 +- input/reference_sets/main/Nitrite.yml | 2 +- input/reference_sets/main/Nitrobenzene.yml | 2 +- input/reference_sets/main/Nitrogen dioxide.yml | 2 +- input/reference_sets/main/Nitromethane.yml | 2 +- input/reference_sets/main/Nitronium.yml | 2 +- input/reference_sets/main/Nitrooxidanyl.yml | 2 +- input/reference_sets/main/Nitrosyl chloride.yml | 2 +- input/reference_sets/main/Nitrosyl hydride.yml | 2 +- input/reference_sets/main/Nitrous acid.yml | 2 +- input/reference_sets/main/Nitrous oxide.yml | 2 +- input/reference_sets/main/Nitroxyl.yml | 2 +- input/reference_sets/main/Nitryl chloride.yml | 2 +- input/reference_sets/main/Octasulfur.yml | 2 +- input/reference_sets/main/Orthodifluorobenzene.yml | 2 +- input/reference_sets/main/Oxetane.yml | 2 +- input/reference_sets/main/Oxirane.yml | 2 +- input/reference_sets/main/Oxoethenyl.yml | 2 +- input/reference_sets/main/Oxomethylium.yml | 2 +- input/reference_sets/main/Oxonium.yml | 2 +- input/reference_sets/main/Oxygen difluoride.yml | 2 +- input/reference_sets/main/Ozone.yml | 2 +- input/reference_sets/main/Peroxyhypochlorous acid.yml | 2 +- input/reference_sets/main/Peroxynitrous acid.yml | 2 +- input/reference_sets/main/Phenide.yml | 2 +- input/reference_sets/main/Phenol.yml | 2 +- input/reference_sets/main/Phenolate.yml | 2 +- input/reference_sets/main/Phenoxy.yml | 2 +- input/reference_sets/main/Phenyl.yml | 2 +- input/reference_sets/main/Phenylethene.yml | 2 +- input/reference_sets/main/Phenylium.yml | 2 +- input/reference_sets/main/Phosgene.yml | 2 +- input/reference_sets/main/Piperidine.yml | 2 +- input/reference_sets/main/Propadienylidene.yml | 2 +- input/reference_sets/main/Propanamide.yml | 2 +- input/reference_sets/main/Propane.yml | 2 +- input/reference_sets/main/Propene.yml | 2 +- input/reference_sets/main/Propionaldehyde.yml | 2 +- input/reference_sets/main/Propyl.yml | 2 +- input/reference_sets/main/Propylene oxide.yml | 2 +- input/reference_sets/main/Propyne.yml | 2 +- input/reference_sets/main/Propynylidene.yml | 2 +- input/reference_sets/main/Pyridine.yml | 2 +- input/reference_sets/main/Pyrrolidine.yml | 2 +- input/reference_sets/main/S-Ethyl thioacetate.yml | 2 +- input/reference_sets/main/S-Isopropyl thioacetate.yml | 2 +- input/reference_sets/main/Succinic acid.yml | 2 +- input/reference_sets/main/Succinonitrile.yml | 2 +- input/reference_sets/main/Sulfanyl.yml | 2 +- input/reference_sets/main/Sulfur Hexafluoride.yml | 2 +- input/reference_sets/main/Sulfur dioxide.yml | 2 +- input/reference_sets/main/Sulfur monoxide.yml | 2 +- input/reference_sets/main/Sulfur trioxide.yml | 2 +- input/reference_sets/main/Sulfuric acid.yml | 2 +- input/reference_sets/main/Sulfuryl chloride.yml | 2 +- input/reference_sets/main/Tetrachloromethane.yml | 2 +- input/reference_sets/main/Tetrafluoroethylene.yml | 2 +- input/reference_sets/main/Tetrafluoromethane.yml | 2 +- input/reference_sets/main/Tetrahydro-2-methylthiophene.yml | 2 +- input/reference_sets/main/Tetrahydro-2H-pyran.yml | 2 +- input/reference_sets/main/Tetrahydro-2H-thiopyran.yml | 2 +- input/reference_sets/main/Tetrahydro-3-methylthiophene.yml | 2 +- input/reference_sets/main/Tetrahydrofuran.yml | 2 +- input/reference_sets/main/Tetrahydrothiophene.yml | 2 +- input/reference_sets/main/Tetramethylthiourea.yml | 2 +- input/reference_sets/main/Thietane.yml | 2 +- input/reference_sets/main/Thiirane.yml | 2 +- input/reference_sets/main/Thioacetamide.yml | 2 +- input/reference_sets/main/Thiophene.yml | 2 +- input/reference_sets/main/Thiourea.yml | 2 +- input/reference_sets/main/Toluene.yml | 2 +- input/reference_sets/main/Trichloromethyl.yml | 2 +- input/reference_sets/main/Trifluoromethyl.yml | 2 +- input/reference_sets/main/Trimethylamine.yml | 2 +- input/reference_sets/main/Trimethylthiirane.yml | 2 +- input/reference_sets/main/Trioxidane.yml | 2 +- input/reference_sets/main/Trioxidanyl.yml | 2 +- input/reference_sets/main/Vinoxide.yml | 2 +- input/reference_sets/main/Vinoxy.yml | 2 +- input/reference_sets/main/Vinyl anion.yml | 2 +- input/reference_sets/main/Vinyl bromide.yml | 2 +- input/reference_sets/main/Vinyl chloride.yml | 2 +- input/reference_sets/main/Vinyl ether.yml | 2 +- input/reference_sets/main/Vinyl fluoride.yml | 2 +- input/reference_sets/main/Vinyl.yml | 2 +- input/reference_sets/main/Vinylidene.yml | 2 +- input/reference_sets/main/Water.yml | 2 +- input/reference_sets/main/cis-12-Dichloroethene.yml | 2 +- input/reference_sets/main/cyclohexene.yml | 2 +- input/reference_sets/main/gammaButyrolactone.yml | 2 +- input/reference_sets/main/iso-Butane.yml | 2 +- input/reference_sets/main/iso-Butyl.yml | 2 +- input/reference_sets/main/iso-Pentane.yml | 2 +- input/reference_sets/main/iso-Propyl.yml | 2 +- input/reference_sets/main/meta-Xylene.yml | 2 +- input/reference_sets/main/n-Butane.yml | 2 +- input/reference_sets/main/n-Butyl.yml | 2 +- input/reference_sets/main/n-Heptane.yml | 2 +- input/reference_sets/main/n-Hexane.yml | 2 +- input/reference_sets/main/n-Octane.yml | 2 +- input/reference_sets/main/n-Pentane.yml | 2 +- input/reference_sets/main/n-Propyl benzene.yml | 2 +- input/reference_sets/main/neo-Pentane.yml | 2 +- input/reference_sets/main/o-Benzyne.yml | 2 +- input/reference_sets/main/sec-Butyl.yml | 2 +- input/reference_sets/main/t-Butyl.yml | 2 +- input/reference_sets/main/trans-2-Butene.yml | 2 +- 421 files changed, 421 insertions(+), 421 deletions(-) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 49f725b38c..57737d55d8 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.86511081185379 + value: 46.308597725583446 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index 2b8902d62f..c33c5201c8 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.53103021436058 + value: 34.2933109711443 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index caba7f147c..9c0f0bccba 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -26,7 +26,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.093084900876473 + value: -15.208548253922292 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index c22537aa78..d976d42d14 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.350719228460022 + value: -15.083215672060078 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index dd92b5bace..45d1545bf3 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -69.79013618414393 + value: -69.1169046561257 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 557bb3d06c..106ebdd3e2 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.8992898864015615 + value: -4.688345351406384 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index a082ad0777..e8c8f2f6f2 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.91150135861777 + value: -25.15678547423594 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index 1fe71917e7..ff50e8cb86 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.52459346257212 + value: -22.014709089336634 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 976726d8ca..85084e680b 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.42028186083851365 + value: 1.3880230685514785 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index a7623f4802..a5f04da862 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.69068159923125 + value: 42.54062823377081 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index f6724cb370..f7ee0e4ca6 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.919158390780552 + value: -13.293703909845417 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 2b5531d2a6..79ad25f710 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.87881789967341 + value: 24.58407847803923 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index e70676da97..3bcdf0c31e 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.6639616227047718 + value: 0.6761376539312971 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 4692c9ee22..fc651f3e55 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.27670381655186 + value: 61.43866784897283 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index caada95ddd..32161d0c88 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.75522352823887 + value: -27.00182979581877 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 7bf44b4373..747c634882 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -70.7584187560545 + value: -69.84086375981352 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index e092efe7a7..9f68de27ac 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.35804619613472 + value: -17.09172368998058 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index a57164be3b..f84c4d4bd3 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.417459348791844 + value: -59.987006167151 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index 87fe485afd..514858af31 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 64.31423080914136 + value: 65.4764216658353 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index 25021bf891..8d0cabd32a 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.36298973239797 + value: 65.40891798438281 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index f647bd0562..61d1bfbca4 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 126.50835641039272 + value: 128.55237387368643 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index e3d994977e..831e4f0cfe 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.30866606854011 + value: -32.32001870242852 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 91b1ecf8f4..0107efbd90 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.21917134779950592 + value: 1.6518522550128694 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 5f3dd43613..a8c6aef120 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -120.92938634349356 + value: -123.09983611669868 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index e02f8b8fb6..c838853728 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -85.2521091805181 + value: -86.54019880273017 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index d7fc7aa11b..f89a472abd 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -92.91048861277474 + value: -91.64894827976093 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 1d301c1e38..1966e7b3fa 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.134332966833774 + value: -34.45149267848506 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index 092dfcbad8..cfd979094c 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.960964012651814 + value: 39.809940240612875 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index 86d846c1f8..fd3aa0d7c9 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.049507033389965 + value: -19.51292514050743 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index a6d8b5826d..d9a324569a 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.630023115617977 + value: -15.336813221468805 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index 1f3599b4ad..90467bbbb1 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.31415520534253 + value: -32.324515201949474 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 64656a34e7..cf99a9076a 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.6806578029721843 + value: -1.0865540878467894 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index fff772279f..a9cb7fd9c6 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.91604009273034 + value: -110.08583885886328 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index 05e8d9ff69..d76a5b9a56 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.11342466945993 + value: -81.85123641502108 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index 6e4920d50e..a11ae7efda 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.7936061286810405 + value: -4.345146888048395 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index 01f1f42c60..f58cb134c4 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.43106429538926 + value: 65.47405586799718 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 945d9ea5cd..411d247b2f 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.14389036556784 + value: 64.54553515370445 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index 6e8ad156ad..da1790e7ea 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.64987595657859 + value: 29.50017538664626 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index ce4ba84c19..170775cc8d 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 111.68933243026652 + value: 115.30358054308171 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index 21d1c6acb6..b36e2e0e0d 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.824494457171507 + value: 29.7172134944449 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index e5013879c7..0e28d78744 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.25502252102457 + value: -9.562912335782151 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index ad2db1b98b..e73f74d674 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.36832919951322 + value: 50.920660797649965 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index 4a05c519b8..ffecf42532 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -113.38222785637957 + value: -110.88647805257642 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index 2f1044b3ca..3cf38cf1e6 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.079807622799567 + value: -14.143978561866922 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index a1916e6268..361aca653f 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -76.95742295850175 + value: -74.61895112566124 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 2b7c9b2bce..808513e3ea 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -77.13435805832613 + value: -74.98448569345122 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index 31deaf0d1e..fd66099aa0 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.383461043297874 + value: 22.72072797054377 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index 4de3cb3e5e..c51a6c26f6 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.16870413897972 + value: 42.59462514342111 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index cc3347ea12..d90c437029 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.639671434174844 + value: 29.583913673003 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 72ba87091a..5aae014c3a 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.58344278855898 + value: 40.527808208148734 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index 6477bbc690..8e7c3bcd87 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.363239274580827 + value: -21.852506550595827 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index 37f4755aab..ce3b0065e2 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.75605703275877 + value: -51.371989963938915 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index ceb44df1a5..0af662a012 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.358848686198595 + value: -23.84952818512354 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 9b23db709b..b83b428b2a 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.57381224558867 + value: 37.42326952685989 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 316fdac4d7..a2e9f27668 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 127.02534039538432 + value: 133.85756516858103 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 8078bd97de..66dbcf93e4 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.94291656104472 + value: -40.16270315985585 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 6ec4097e19..bf7ea0f342 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -63.620010627921424 + value: -62.73691420667589 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index eeec0f4e7b..258de1393b 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.066156707857961 + value: -5.44159630852728 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index f872834aaf..b699367a63 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.28051345460328 + value: -59.60781355737692 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index a15faea710..74c0987282 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.05207972230327 + value: -28.298529707684008 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 1637196de8..92c4e40c55 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.179524901708742 + value: -24.369216541225843 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index bd5f33d9d7..79c1642410 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.126405917342975 + value: -23.6168920041786 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index 1af7d7011d..bdbfebe4de 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -67.3236675858926 + value: -66.65027185083109 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 8af7bc4085..52483f5204 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.753769756807674 + value: -23.217910892692018 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index bea30bc330..dbed1bcedd 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.80238324458977 + value: -29.04891567034622 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index 3b38cc8f1b..16080d7490 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.5375229826469 + value: -30.785021908852517 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index b6175e32da..2db1cd9722 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.202012343021888 + value: -29.39268918851621 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index a8ce7b6640..1237acf683 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.89006837838423 + value: -26.380962013501865 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index 5159b7b409..4d71d41057 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.63017315013784 + value: 67.77945016779962 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index a5e36f6f5b..a67d49c9cc 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -70.72312987055427 + value: -68.4416259426025 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index ec58ba1af3..0f5e32d309 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.710158563351673 + value: 22.116834641996753 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index a78cf445f2..53757e3610 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.079288589844488 + value: -18.813367173653226 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index 73dff3d173..3d7f8e01d1 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -64.62670192190275 + value: -64.19703446394897 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index 3ede744b89..aaf013436e 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.86752171537404 + value: 85.91141521195382 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propynylidyne.yml b/input/reference_sets/main/2-Propynylidyne.yml index 1567e3a8b8..c117037b4a 100644 --- a/input/reference_sets/main/2-Propynylidyne.yml +++ b/input/reference_sets/main/2-Propynylidyne.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 171.46007481225226 + value: 174.38505896870657 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index 46b8b7499f..c8a48694ad 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.83295049502483 + value: -31.080711887574598 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index d0855d4242..1f67a60b6a 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -80.0316445465358 + value: -77.00557914647187 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 9cae949664..5d02add0b6 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.440255299645536 + value: 20.72100711325948 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index ca1c1e69e8..b6e276fcac 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -27,7 +27,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.83533342688884 + value: -41.26423318085775 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index 6581cc6166..f3aa41dc0e 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.69841227201343 + value: 20.978902667558014 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index beed203361..9f7eb2cd2c 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.937638903349498 + value: -19.71246953069713 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index 5b563c7bff..411004cc84 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.102160732192417 + value: -28.34878500407239 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index 13af7375c9..9a55511582 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.449033803515086 + value: -29.696259439159867 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index 168d5f9017..c192193ad1 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -63.42669078609156 + value: -61.62809098149995 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index f807874d96..31d156cafc 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.128807008175757 + value: -11.674172203923394 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 8b05a1b771..0ead40d7a7 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.425038320478601 + value: 9.47439202095602 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index eb267e4c22..df4e5d7575 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.6102005539348 + value: 22.01678810019985 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index b98d2a0204..67b8c600b5 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.40615613970959 + value: -26.718830306241 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index 78cd3c6942..35dc1ac9de 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.81106021870497 + value: -44.899102757414454 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index d0e0e7d43e..1e70c4a08f 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.511775609159244 + value: 27.399831862670634 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 9968efc5d4..78f8ba5bd8 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 65.51754906592333 + value: 72.89693562571279 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index 2935cf9488..a87929f622 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.72061210108779 + value: -30.55364419874015 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index d724720295..563f1080c5 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.434280561953732 + value: 8.483547983777584 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index 1746cad0d3..a320daff48 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.95393439636602 + value: -38.88589535284436 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index 768c3bdd44..b92c41b8b4 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.931981459190667 + value: -5.138265125075756 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index d5701c9fe2..ca06725401 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -103.6279617737807 + value: -101.96932391166693 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index e8acfd4774..9e2d582c2d 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -52.53213452536403 + value: -51.22089585901134 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 2d1979d4af..82ac0d00ff 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.805325105523812 + value: -7.054438632355896 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index fe69a099d6..2ef96fb9d8 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.17870625967523 + value: -57.41437834869189 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 9ce58d78a7..32e03f83a7 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.47842677342932 + value: -1.9697034562354367 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 9a229a2974..f3577f9e27 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.37374507612324 + value: 57.73600104789276 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index 67e0f5d55e..d8d9c22fff 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.30790593794801 + value: -31.101860259843207 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index ca08efdba6..4d1084ae91 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.430210394524806 + value: 46.035287193384335 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index 75b18ced11..63ade14779 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.126695089627106 + value: 41.28937117879567 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index f55803401c..43c01128dd 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.35608494965996 + value: 43.62840495684717 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index 00794d3194..cc18ab60bf 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.27690308377766 + value: 33.795599566032955 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index e459ec73a3..9c3302a9f6 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 176.75846850070795 + value: 177.28206112378788 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 5810b1ebf4..7799b22d99 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.211558904863605 + value: -11.376407790342817 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 6e6d2dd90e..fb5f8c2366 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 149.80461644318876 + value: 149.20252924145038 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index 458d1e5e82..32a3f04720 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.654103341660182 + value: 21.487607483503382 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 60ff2343cc..dc8b764913 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.276504037250003 + value: -14.336107433309756 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index 27881adc63..5adcca0747 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.412428022930456 + value: 31.684247881983783 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index c621ec2ad2..c3d19fab94 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.041479730850392 + value: -5.21845028567791 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index 73aebb07b9..2902f00875 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.211436735295685 + value: 22.32012981617669 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index a345b41787..51ee37f9d9 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.35376069809347 + value: 28.886520624006412 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 1ab4c03247..40b3212546 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.25315780093867 + value: 53.043597825189295 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 2a55dc6fa2..f20610da6d 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.097288066710007 + value: 33.88476175153384 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index 40eb61a5b4..8d9c06c44b 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.263305519629625 + value: 53.11485838037506 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index 00e08e6174..32471e69a1 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.2945308882386026 + value: 3.2983821782917118 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index ef8fbd4ec8..d1ab319c65 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.043502102887357 + value: -15.62025452909888 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index 88f797192d..51bacfa123 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.56771689255115 + value: 30.90478717510476 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index 14014f44e0..09df4c3b0d 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -102.64123529125068 + value: -104.85867994332953 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index 463f3bac03..5419eda530 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.369977814972195 + value: -9.735087440062363 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index 18dc77103b..d71cd2a06e 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -157.59796583087243 + value: -160.70075318265393 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index 53a808d869..efc0d847ab 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -70.75426879129554 + value: -68.47282909818504 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index 764a8b6d33..0a9eb312cf 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -94.45528336682914 + value: -92.15534822107509 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 95d5920d9d..b6aa0b880c 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.377802059125354 + value: 29.354836842618095 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index e5f2f1d755..4bc080aec7 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.907580120060963 + value: -25.19848536451641 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 1257442521..30f23267f6 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -146.97395978261451 + value: -144.96813492528636 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index de089cfaf3..e3951b7652 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.86341385344572 + value: -32.72431338414871 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index dac204680d..5e14cea5e1 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.825639957874182 + value: -14.90368398921722 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 0dc6c26ffd..bb6db43932 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.287674213664893 + value: 24.12348349799664 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 433cbc7c98..0d1434cea8 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.81361021625511 + value: 18.902307401579996 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index 30d13fa5a8..e0402fd2b9 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.69046266229706 + value: 56.747996452676865 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index 5647502b14..f6ef6a7543 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.806480541276828 + value: 14.609918671874965 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index cc1b0859dc..b0fc1851c0 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.49117066704931 + value: 26.91309354078162 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 7a061c6dda..5e4a4b93b6 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.252577602211424 + value: -26.95888677856641 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index e545c1f329..dd4f853370 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.785514609471672 + value: -24.345216296655128 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index 553e1c75a0..09e1682898 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.933475844307901 + value: -3.9720110865946983 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index 53b2f36bcc..fc14eed62e 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.002341107008068 + value: -19.952620259320717 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index 9851a2ddfd..4e8997cfee 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.765146465442943 + value: 27.25261368254975 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index aed7a35adf..8a3fbbf757 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 75.40621845703328 + value: 76.33498645552045 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index 7ecfcdc4a2..43ccbe1adb 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.289970190208983 + value: 31.96560663442036 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index 6ed0004213..a1d85225cb 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -172.04951757312944 + value: -174.65317120826515 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index 17a55a62db..4ec7deba1a 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.56528622689514 + value: 29.44038057188895 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 1055da1a05..fba7c61414 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.434796129383619 + value: -2.001139989100998 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index dde892f44e..d3e0a93305 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.4460885320233858 + value: 1.4061914732089191 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index a08f514495..a74e04aa7a 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.03183927141948 + value: 17.31781422401497 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index aeec9c4c7c..ffb696d1a7 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.73751064375492 + value: 33.277618923003345 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index b79fd1cbbc..55574a79cd 100644 --- a/input/reference_sets/main/Cyanogen.yml +++ b/input/reference_sets/main/Cyanogen.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 72.04229737180418 + value: 76.62088860267166 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 8e3ef42fb1..cf49a6c3f8 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.202497866353089 + value: 6.172473162890281 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 068298d5e6..0b5558e4d1 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.68181888929486 + value: 39.53354003285698 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index f5a325f935..9945a9f24b 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.830835053766855 + value: 8.526148741728612 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 955700ac2d..844382d683 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.09873595495627 + value: -28.639018402004755 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index cd66e911be..41e6b53c72 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.52520360742618 + value: -53.594618869336855 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index 5ea56ff003..5345a147bc 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.527903266983245 + value: 34.50707649237225 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 1d5eb87c9d..d9c863e616 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.134380341442608 + value: -14.193473439375643 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 943495f166..4069da6b28 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.890747323290118 + value: -17.675735879329544 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index 8777001f70..e5622bf3d4 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.559566369852273 + value: -11.919961443984011 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index be51b2337f..c1a981daf3 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.736673062797522 + value: 9.834012053973767 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index 6e8d3dbec4..c5498fb574 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 124.34394396146989 + value: 126.38980855566675 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index b62fe3e12f..76499c0c60 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 113.93332518144236 + value: 115.97851420084493 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 944a61436c..66e67e1528 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.716023914784932 + value: 12.441420528654834 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 67d7178a98..0e90257873 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 41.860282430193784 + value: 45.320425422577316 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index f53c7cd3cc..807a08bf98 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 66.62187053162826 + value: 68.2278742035393 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index 7ffb057ac7..837255219e 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 113.63841822773719 + value: 116.12662524814915 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 23b1d695b7..2cd7288614 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.41658088691316 + value: 57.29714371264562 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 860da997dd..97b6069048 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 244.8067724001363 + value: 246.68904803723612 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index 416e3fec92..74bec2dba0 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.681895460341994 + value: 7.187026184667507 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index 5836285902..167996238d 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.277676298615564 + value: -27.05897838383191 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index f20d8f663c..08899e6ece 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.7496140200477118 + value: -0.24706245542077263 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 45dc6fcbd3..5d0803166a 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.63116814281691 + value: 58.38621988239494 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index beb13a831b..519d3cd786 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.68178548625991 + value: -22.93603388234322 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 8e82297431..e1dbfb8aa1 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.498215321486697 + value: 20.68258552964997 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 9c21286ae0..ea6dd8a894 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.99276516482206 + value: 54.61886439363119 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index 77d452fa13..7e6aa564f3 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.3956607634985 + value: -46.29676850348578 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index 963ad7b2ba..f4860c8e5b 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.99900832146235 + value: -29.600970850476752 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 5954bf022e..196d798c7c 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.9508363888276188 + value: -0.7076947926501269 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 120edd209b..87e8c0a2d8 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -121.09636659140311 + value: -122.12095369833642 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 44e40071be..38d65cf5dd 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.120339907458261 + value: 7.63574189308911 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index 0367acf727..d6bf745f29 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.90803057688642 + value: -50.441287448372734 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index d3791b7eda..545b12cb1f 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -146.43638964417823 + value: -147.37814756874116 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 40aeb185ea..18a48f9c1e 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.16488221267427 + value: -40.294919937851574 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 7da27bbf7f..1a40b936e4 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.274079545962856 + value: -32.40523799633993 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index cf739d1871..7245bfab65 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.3532226208469873 + value: 0.4548842455328711 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index dc7aeffa21..71dd465307 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -84.40394376987109 + value: -83.3845697157808 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 9444d15f37..38ad5f2ea1 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.73240912378732 + value: -7.281401467415274 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 954ddb1657..e25939bc1e 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.68898444540578 + value: -108.8991151956907 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index 5420182ac9..d16dfcfacd 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.904520292791766 + value: -43.718070156819984 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index 0c048e8a2c..8fd3386a64 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -162.95610785960284 + value: -159.575520641832 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index 6b8e02651b..dd8aec20e6 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.907327444348962 + value: -9.883535744360577 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index 6a4f72584e..c54d2587bc 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.60753450954112 + value: -34.99617039687041 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 9812212b9f..112d0e4e80 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.600253215761241 + value: -5.276910456925992 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index 328376070a..967139e5a2 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.1384750201032 + value: 48.78997523676356 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index d9cbbe59bd..eccbfb77c8 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.9306731525213368 + value: 3.3372284534144607 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index da1867c2c2..b67a04787b 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.3337999748726761 + value: 4.346773036262473 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index 0b7dec41e1..4bf4e70e36 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.07191082458516 + value: 22.16223843273601 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index a9a17e5006..4e44d6de33 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.9270147085835332 + value: 0.39973938930233 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index b5ff0de16c..c832397494 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.927816372303827 + value: -19.20146312311336 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index d47dad7369..4ab77edcaa 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.295775941641127 + value: 2.0234246573368875 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 319b0fddbb..125a6ca72d 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.140361453751015 + value: 2.554628844342039 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index 460c92ca07..4b7c6f2318 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.9932405522836516 + value: -0.8228073725538148 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index 41513779be..d1d3c959c3 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.670573022440493 + value: 29.08326014493204 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index 050e75ee6c..5f2bd13411 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.345418606578049 + value: -7.9061598947467875 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index dbe3e9ebd1..3f5e54f431 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.16871742870744 + value: 31.020660081594773 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index 695a9469e0..ac37e73ecb 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.587900389859186 + value: -19.990582441925646 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 882e7228f5..3633621366 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.170883658673946 + value: 20.84356636279363 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index ae277c8508..60e05a2936 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.019543754173265 + value: -11.99667803155077 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 02fa2be70b..2ec128f168 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.39690175491793 + value: -55.210123347203265 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 6dc6301944..d5a64af833 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.516728603069723 + value: -28.447208145763828 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index e2614632c1..e592290cf9 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.644381803465805 + value: -41.02121224815128 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index 72c6f19120..3da138d51b 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.617080065271936 + value: -4.993344013556879 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index c830aa0539..e5cbd89007 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.752408907441996 + value: -15.587745697346636 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index cfcfcb66f6..f65242dc91 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.28355128144716 + value: -32.72685956802214 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index f9589b98ef..a7a2e96fb0 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.3652150807824 + value: -105.22020973858908 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index eab8c2790b..6a41e2dac1 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.33039653881399 + value: -15.535729135073712 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 83baaacb4b..c3167da85c 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -122.59007045887974 + value: -119.55640260431633 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index a91a38e054..2b5ecf2168 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.30191811198339 + value: -25.546493898893903 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index 8a4673ab4d..cdb353b2b1 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.93249350357088 + value: 28.967054618803704 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index f2ed87fc9e..58389b7b73 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.41653606520492 + value: 10.011540023914144 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 635d524c9a..92586efbc1 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.026297248577626 + value: -6.569915793717233 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index 9323783e72..e832fd8710 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -92.25436659120945 + value: -91.47785761709153 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 22d2c76e79..7be9bc75bb 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.308627146487272 + value: 13.788508430143658 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index 17afc40c72..92ead0355d 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.895946041683752 + value: -6.845587643476282 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index b8cc43f5c3..e36e8615d7 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.27309883674903 + value: 84.74831363640287 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index b547698255..fe9c0420ba 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 117.81579060757812 + value: 118.73184091615278 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 2fe2488066..29da5042dd 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.957909553968074 + value: -7.567523635551937 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index b396b78fb3..02bd355748 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.61784085579195 + value: 25.095369059893127 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index 3db4e032a4..0fae67db6c 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.0761704656118 + value: -26.85253681088029 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index bee19cdf80..4240386b3b 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.893979478278968 + value: 8.736127438278116 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index be8be1c6b0..ac28490b38 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.1730861639624 + value: -66.45918248428883 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 8cad945c77..91cab4632a 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -166.86874390022697 + value: -170.16623917874062 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index f738916359..5c14804eb4 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.91843744286653 + value: -42.53642794310948 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index a161a39cf7..30a08a2aab 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.068115093083804 + value: 33.41688749827238 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index f5563500ca..f50bb6980a 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.10098484541291 + value: 56.893872100286394 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 5fa70d0545..6ded1701e0 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.125631791751445 + value: 24.380923911553776 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index 39e32c249d..bd610848e2 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 222.11181096729 + value: 222.932702758969 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 29ac18eded..f9421fcb42 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.828045905721346 + value: -25.003884518324046 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 50b4c08963..439427c219 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.80570986115156 + value: -109.9513111673981 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index f39f885632..682bbd01ab 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.51961982171187 + value: -89.10399220562442 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index c0a2ee973f..4540d116b8 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.5810905144303162 + value: 4.8410487165815885 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 8b8f562e33..1d07ea572b 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.96220550609169 + value: -43.44119562889869 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 14f2585eb5..294df1ac01 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -91.96537658967365 + value: -92.0236603049327 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index 4277df87cb..4adcf86140 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.432816123112993 + value: 10.695972617838718 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index c7c09de2d7..5f4a9debb8 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.13494220833692 + value: -29.283497806407983 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index d52f862fa7..6cf582609c 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.80759727604458 + value: 55.23995551539697 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 3158562415..2100a05e05 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.068746412350784 + value: 56.174750860959264 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index bee95a21e9..332d7b6642 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.115030128658418 + value: -6.789268209319354 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index b7d7196d57..754c3e85bb 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.343852457904 + value: -48.80412190914294 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index b6df80c60b..df09f2d92f 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.861280888806007 + value: 20.424044278152245 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 13558122c1..e51029d12b 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.60645766565475 + value: 24.44928829992468 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index 8537e44e6c..bec699b952 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.600248239734036 + value: 49.60173825085737 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index 42465e3094..fce73f108c 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 65.86529685688048 + value: 68.91573190350977 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index 68524314f3..ec3e824ac9 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.313666238350615 + value: -9.009589784545758 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index a973de6343..49cc119a01 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.771692087305013 + value: -21.968337106573486 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index d16c328780..c655d3155f 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.901458867966817 + value: 32.74592255037103 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index f9cbf023d3..e6b6b3add2 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -62.64755278431637 + value: -64.4222707389069 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index e98032f56e..0898c2030c 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.298753547911765 + value: 44.14094816039704 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index 7beb8d0855..9ed5aedeb1 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.916423137273892 + value: -30.62903438001053 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index ff69808957..0f48ba21dd 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.231907397653075 + value: -5.699498359620169 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 9fff4b378d..d8b84bf6a5 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.439509092439557 + value: -30.301489061143904 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 3d73dbd968..2e6e6a9f46 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.87521237759675 + value: -41.019979606610605 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 96c44a3277..7170af7d7f 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.345492202836159 + value: 9.483386001643948 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 7762df0b07..9b9ecc8000 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.463205466702677 + value: -11.037699589277814 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index dafc7797d6..77e3e2021b 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.105032121092184 + value: -3.7234255342151954 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index d362592985..72dc1acf56 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.7798975805147 + value: 25.604249311128374 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index ccb80ca534..3c2efcea0a 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 168.0877163682513 + value: 168.47322486566804 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index 1cc9fd14f8..ecdefd8796 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 140.64361738766695 + value: 142.50001246517766 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index 5aa9e5911b..bf17d44c0d 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.20328378240286 + value: -22.866573665759994 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index 0fdbca33af..056805d20e 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.000387668492253 + value: -14.105241531715178 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index ddd1256c11..6ce1e496e7 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.95638960371059 + value: -17.562388601259514 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 59245bb483..3cc6be83c5 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.830078881101677 + value: -21.016332065608918 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 763558e01a..7676ac40b1 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.43913205585224 + value: -26.18470512016377 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index 80f8c52c68..7174d42fbc 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.08610064840883 + value: 84.7998862987084 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index 4a907a1537..8d806690e9 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 67.398582637228 + value: 68.79781218526807 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index 86bc5a9d1d..d40a75999a 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.7431763204593316 + value: -2.7764658291360487 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 1df1fd94e4..99aee7502b 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.356804551772168 + value: -28.923583949883902 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index 082ad1cd0c..45db32a120 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 39.552045693235954 + value: 41.98293873037652 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 390d76e681..e7cf05ec78 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.187243987748936 + value: 21.281097451726428 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index 7bb035980d..cb9bcfcbee 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.635512537331842 + value: -11.685135757439273 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index 003c471d0d..77d6433189 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.976529689161474 + value: 63.799937673161665 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index a28044c39a..e3c1daa4d8 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -77.64745681710093 + value: -75.30893085877305 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index 5576a5a5a4..d8e471d74b 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.88808366754594 + value: -17.535896631952937 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 2b4314e34a..bb3c031c02 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.039550217165974 + value: -6.260648554680001 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 3d9d3608e6..c2d422a315 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.8626175327632 + value: 37.65081008722172 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index e660614720..441c2bac5f 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.013944812395923 + value: 20.975790673538157 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 55f0cd8d6b..f6b44958e4 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.07494927837835 + value: -47.131947120554955 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index 0fdc374b63..5944f1c1d6 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.588009018161788 + value: -30.208855928006866 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index f8f770909f..dfc8993a51 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.764983986261876 + value: 3.145398623140351 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 6aa5d723d0..9552cd01c3 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.174552896021181 + value: -7.2532478135430845 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index fc43278f2d..4d35c35c39 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.488303627298361 + value: -8.937647349847246 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 84e57ca6eb..b95ecb61a8 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.899415212426746 + value: -57.429247428317204 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index fb110fbe79..1bd9db92b9 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -86.4671269196057 + value: -84.80814393814896 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index 479ec2f2e1..632c0aa8cf 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.984355753810245 + value: -29.45389363316527 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index c14d12a18e..280f2e6d41 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.247079989439044 + value: -29.518642855415763 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index 081c1921e2..2fb5babba2 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.169273986401045 + value: -15.03149573636019 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index f79a81ed37..9d2bede380 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.37073168280597 + value: -56.69718756235882 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 4f5528e462..152c8972f2 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.81279235216254 + value: 35.602736575316236 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index f273d3c240..34893651e6 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.00498848752911 + value: 33.5196818984488 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index e16583313f..db18a96ade 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.1765386951047 + value: 40.69378057716238 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 1ff84b9e19..761b162d4d 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.221467875440993 + value: -6.141446360458699 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index 81541d5245..a60393951f 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.227244225904098 + value: -24.769394593233184 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index 4447431d62..85b071b423 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.73367947103125 + value: -110.14672636469724 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 69c897ec8d..8e78f83e87 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 93.95176758610631 + value: 94.18189161609149 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index faf28574b3..ad649c54c0 100644 --- a/input/reference_sets/main/Methyleneamidogen anion.yml +++ b/input/reference_sets/main/Methyleneamidogen anion.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.40645410499639 + value: 46.80312417807921 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index 1554f5f0f1..322159885d 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.008685967014735 + value: 56.40818967164094 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 34cd45d2aa..f26e216c4d 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 142.4722510716925 + value: 143.14487631765448 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index 620503aa88..74ac615636 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 260.11417989206484 + value: 259.9056100189127 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index 0a1007e19e..f733a585ce 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.068552174597176 + value: -22.09916676663939 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index e8dd1497fb..80c7e548b2 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.7043650853380281 + value: 1.675916225412847 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 72160d9b2a..3cf3bba8bf 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.109525684590249 + value: 10.262330590144504 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index c9155c61b1..2402fdc586 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -76.27477888271864 + value: -73.34929992299084 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index c74a90847c..5f9c21167f 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.78802403574225 + value: -32.30255611286308 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index 0741b970d3..d3e8285c15 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.0457674663627 + value: 21.794153769987044 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index e400ec679b..2219baab7f 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 110.60969153697152 + value: 112.89568618942111 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 49d9f3a254..8d6e3e0c56 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.43958487573784 + value: -43.10431856806486 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 1689c16301..804caba188 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.706098275713225 + value: 17.599648086061325 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index d94c887081..e476e353bb 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.476242521756506 + value: 8.812604812068464 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 582b184c7c..3e44219122 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.23321082554334 + value: -17.093408369669426 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index da26c94f4c..67f9097804 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 228.9232557730971 + value: 231.2634117519071 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index aafa0e976c..d9f06afdf3 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.426727839460668 + value: 20.34944145683372 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index 714ace6087..c6b0908100 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.21193609501284 + value: 14.213225358662847 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index b337bdd5b6..16e3e97ca2 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.690277179759992 + value: 25.994716746572845 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index 0611a6fa1f..bfcbd16141 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.210972520506537 + value: -18.316005186502498 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index 3c40ba59b9..156952d620 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.484980807966846 + value: 20.39943767553744 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index ff8cf2a05c..004361e810 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.98919216765818 + value: 11.853248996859403 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index 211e6bf0e8..579e65c1dc 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.5742620563122978 + value: 3.1654302377281 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index edfe5d0b33..8c8b37346d 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.599000500491352 + value: 23.01537986056088 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 827ce6d2de..2d02d26e2e 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -73.58760688951092 + value: -71.24887434939154 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index 80722e5c67..ee6076a492 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.7551992211902 + value: -20.44031327416043 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index f5c5659d6f..6038de5987 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.395856384790324 + value: -12.325423217487463 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index a92b0cf72f..74fd8df8f9 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.207348241485 + value: 42.59768501765902 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index cac0159d9a..a055b6fbd5 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 198.26007168678154 + value: 199.52746231707937 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index e111ecaaba..52020e621c 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 144.01526869373205 + value: 143.2734537095956 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index 42fe2a7532..fb239b2794 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.324309635685996 + value: 3.2525472675762703 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index d4f622fc5d..d46ff4b7cb 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.5993459680457 + value: 44.35632745972174 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index d665a544b3..682ff37e5d 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.5549263341196978 + value: 0.42687275535550173 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 72119f24dd..a647af2460 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.563305080324728 + value: -2.0809674877971713 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 6d7d02e088..026460caeb 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.27764404263912 + value: 58.82365675748338 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 1aec1284a3..43775a8ce7 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.181929251476685 + value: -19.48505361310251 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index ef2f5c706b..64f300839d 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.31804049917583 + value: -34.18281418266184 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 9fe4ac1ac5..129b4f68e1 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.771089156977746 + value: 15.90727377940819 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 6cb60c5fba..9ea029c7c0 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 79.16526379638167 + value: 83.71357690367306 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 4db7d5c216..54a74869c3 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.44058269643035 + value: 39.91831960171636 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index b67d75c018..72109121ba 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 265.63327530609445 + value: 270.17898092096715 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index bf8636afd8..94a08cce00 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -54.52796401815006 + value: -52.311218754898626 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 5db838872c..904599740d 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.312183908283751 + value: -12.37037780281999 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 6cb300224d..c7505a8756 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 131.7019774430201 + value: 134.18929002856476 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index f7de625d2a..79dfc0b803 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -64.59833933791883 + value: -62.560464516680796 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index 5cca5e68f4..b2ea9b98cf 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.761436500942605 + value: -24.920251074300868 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 9a5d4cb040..472b6d6c40 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.211255187015893 + value: 5.9347598130133 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index 4e7986323a..6d164a7aba 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.44236628340281 + value: -44.130276723948406 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 63c270f2ff..503a39cbe6 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.090669065812968 + value: 24.3690929822964 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index fc1d928812..aa322d34f7 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.54707425477537 + value: -22.23361448212584 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index e018d2b7cf..72eca0b450 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.218038150032335 + value: 46.823899035380855 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index 5c622a110b..bc1a2deb3d 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 127.94447131327983 + value: 130.42524869586674 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index c2791c8995..ecb8db6bf2 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.564202408027807 + value: 34.15405089695095 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 3b8e91b769..a796ff0fcc 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.642821829988738 + value: -1.9454701067389355 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index a1ab3d3dc3..1dac5801fc 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.0475427288405 + value: -54.064870085334825 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index 8305214ed8..9593e05e96 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -63.66038248162425 + value: -60.4347000370633 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index b510b4821e..2fc24fc35a 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -198.56791621812647 + value: -194.36036997450668 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index 3db1bfbbd8..22faa65959 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 47.40630432055625 + value: 52.47365759883844 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 7813b75761..1819d5349e 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.047471688854394 + value: 34.02450398667419 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index 339768415f..ef5b7ac5fa 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -291.31841045017944 + value: -297.85247099556193 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index ba4bc48351..f38db1cf38 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -69.06301413581262 + value: -66.46367779561791 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index f781e6c1e1..675c4c8907 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.22040282027767516 + value: 2.2314995075179893 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index abbda4559b..cf9d346529 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.79498107378936 + value: -87.60625478117352 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index 9d3fd7ca95..4b8122bd5e 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -170.1176957419471 + value: -167.22413340037653 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 4fdd7b4d9e..df80dee999 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.01242097518688 + value: -79.90540825323058 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index 08ff002b8f..864270395e 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.612207151040856 + value: -22.47830075382872 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index a4a80e1c2b..e53d2c300b 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -163.97035142125875 + value: -167.02704198505342 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 2aec5712db..61dc4b75d2 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -224.04000020059925 + value: -228.22265326933038 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index e65b495993..bd1c535fc4 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.62256911505427 + value: -14.980830705058478 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index dd95c3b9fb..4d753e220b 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -54.28050729190304 + value: -52.475654977474655 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index 340de08659..e334cb2cc9 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.728818377414218 + value: -15.086020631474081 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index ee31014d59..e3903c257d 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.4084485464633 + value: -14.766877446632538 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index 1d21c4d83a..2954dac20b 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.75508118294896 + value: -43.195075020975096 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 62038ce1cc..71d93e86b6 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.292536317376369 + value: -7.893750002148525 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index ceeb5be311..ed392d040e 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -27,7 +27,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.9733160359056425 + value: 7.063301002285665 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index bdec73d885..21d2b27d25 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.156370269085532 + value: 14.310374337959413 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 5894def9a3..8591c159e0 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.45675177460293 + value: 18.366377627231536 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index e1bae51f82..bc1ba1ab75 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.8332863045667782 + value: 1.8012222343926163 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index fd2670588d..6f2eb51d4c 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.405000952062437 + value: 29.568998140734017 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 908448d37c..f530492e20 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.2563372315846935 + value: 0.8610156819681242 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index a9419601bb..edb35ffa94 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.449262516671011 + value: 14.800188986784732 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index afe9ab430f..38d0e77ab3 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.839831270718163 + value: 16.72016274123765 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index c4da725475..f9b62f92e1 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -112.71546310681822 + value: -115.57326389097554 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index d88a6f2c1e..a4d5b25398 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.850257563137761 + value: -7.2842152420779955 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index cb52315f90..7cdcffc5fb 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.973426134218374 + value: -5.3347686185082885 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 0e45a5ab2b..2995b287ee 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.204689567084166 + value: -20.32955488967217 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index f2dfe3d9b5..0ab387ec50 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.272352319312104 + value: 7.587630617548759 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index ebb1193fd3..4368c21dcf 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.659826728738906 + value: -36.152699453932044 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index b8e97ea9dc..1304cc1fb0 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.551789695180928 + value: 4.059771275992197 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index bcbb2f3cdd..69ae777c65 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.762513651873576 + value: 57.679295710177655 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index 446258d5e6..b3d880e2fa 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.86150889776072 + value: 18.538295124230537 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index 4649450a14..5263e8a934 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.944873485280085 + value: 6.120665040022895 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index ac0bdbb865..034a453795 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.674020161120137 + value: -1.235151629573715 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index 5064bab617..317d74540a 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.36289731828119 + value: -34.76684396521396 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index 18b56e75e1..a0cddb95de 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 71.49365666946144 + value: 72.41157025822379 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 200c5e83e9..2939a0de54 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 96.11494338274596 + value: 97.47276476834443 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 7645f25693..2bbeca6d66 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.42338909690702 + value: -55.725399721937734 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index 2b04d0003a..a374dc4e79 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.1581472522110803 + value: 0.7134769967904534 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index a7a37b30f2..82cb4086e6 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.808205483888878 + value: 0.5337656420653606 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index 751cd4b2a2..cfb87dd1db 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.70634479888048 + value: -87.6743135085117 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 2168b4765b..3773d0e353 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.68916912447369 + value: -31.605052078552962 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index a4b3495925..9137c56707 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.74373661556668 + value: 18.265666733859078 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index 0cc618201c..70d5231f45 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.30323585489375 + value: -35.97545772142953 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index 487bba22e6..aeaf63fdd5 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.627804534004024 + value: 20.905894813201844 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index 20678b3465..6d628bfb8e 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.691444557749412 + value: 7.284658969991834 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index b189b63682..5226f5799d 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.0261994386026 + value: -29.941463102231594 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index 51c7116a6a..d5cbdcf229 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.833445744491897 + value: 19.355521398256457 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index 0c544ac568..79157bc9f7 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -30,7 +30,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.587999098014905 + value: -44.772600510863164 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index a9ba774387..38011d2c91 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -27,7 +27,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.40592180824651 + value: -39.834076225896645 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index 90c55dd210..139ebfadd5 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -50.81568605886133 + value: -49.75681060882708 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index d67484d826..4a3ad70fd2 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.16905447733862 + value: -34.84069558469977 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index 715ad275d7..c058435268 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -28,7 +28,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.04849407275763361 + value: 4.78996990475801 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 3ef158fde1..238cc39a2d 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.673304794106876 + value: -39.34651996916733 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index 4995bc4b9f..a455beffc3 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 112.64095349850295 + value: 117.63023463545778 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index d5cce09826..cd4dc1f474 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.660085993842165 + value: 16.18182982424097 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index 3fbd5802fc..18f28dc620 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.852141797197866 + value: 12.373838160442093 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index c28b358160..71f4a48e49 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.4256181420173615 + value: -1.4589080840568016 class: ThermoData xyz_dict: coords: From 5abb0ef69bebe24cdda5e21b09d5f201c09e5cd8 Mon Sep 17 00:00:00 2001 From: Mark Payne Date: Wed, 27 May 2020 13:54:55 -0400 Subject: [PATCH 29/75] Add wB97X-D/def2-TZVP calculations --- input/reference_sets/main/(E)-Diazene.yml | 34 +++++ .../main/(Methylamino)methyl.yml | 59 +++++++ .../main/(Methylthio)cyclopentane.yml | 109 +++++++++++++ .../main/(Methylthio)ethane.yml | 74 +++++++++ .../reference_sets/main/(R)-(-)-2-Butanol.yml | 89 +++++++++++ input/reference_sets/main/(Z)-2-Pentene.yml | 89 +++++++++++ .../main/1-(Methylthio)butane.yml | 104 +++++++++++++ input/reference_sets/main/1-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/1-Butene.yml | 74 +++++++++ input/reference_sets/main/1-Butyne.yml | 64 ++++++++ input/reference_sets/main/1-Hydroxyethyl.yml | 54 +++++++ .../main/1-Methyl-1H-Pyrrole.yml | 79 ++++++++++ .../main/1-Methylcyclopentene.yml | 94 ++++++++++++ input/reference_sets/main/1-Methylethenyl.yml | 54 +++++++ input/reference_sets/main/1-Pentanethiol.yml | 104 +++++++++++++ input/reference_sets/main/1-Pentanol.yml | 104 +++++++++++++ input/reference_sets/main/1-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/1-Propanol.yml | 74 +++++++++ input/reference_sets/main/1-Propenyl.yml | 54 +++++++ .../reference_sets/main/1-Propynyl anion.yml | 44 ++++++ input/reference_sets/main/1-Propynyl.yml | 44 ++++++ .../reference_sets/main/11-Dichloroethane.yml | 54 +++++++ .../reference_sets/main/11-Dichloroethene.yml | 44 ++++++ .../reference_sets/main/11-Difluoroethane.yml | 54 +++++++ .../reference_sets/main/11-Difluoroethene.yml | 44 ++++++ .../main/11-Dimethoxyethane.yml | 94 ++++++++++++ .../main/111-Trichloroethane.yml | 54 +++++++ input/reference_sets/main/12-Butadiene.yml | 64 ++++++++ .../reference_sets/main/12-Butanediamine.yml | 104 +++++++++++++ .../reference_sets/main/12-Diaminopropane.yml | 89 +++++++++++ .../reference_sets/main/12-Dichloroethane.yml | 54 +++++++ .../main/12-Difluoroacetylene.yml | 34 +++++ .../reference_sets/main/12-Difluoroethane.yml | 54 +++++++ .../main/12-Dimethoxyethane.yml | 94 ++++++++++++ .../reference_sets/main/12-Ethanedithiol.yml | 64 ++++++++ .../main/12-Propadienyl anion.yml | 44 ++++++ .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 64 ++++++++ input/reference_sets/main/13-Butadiyne.yml | 44 ++++++ .../main/13-Dithiane-2-thione.yml | 64 ++++++++ .../reference_sets/main/13-Propanedithiol.yml | 79 ++++++++++ input/reference_sets/main/135-Triazine.yml | 59 +++++++ .../reference_sets/main/14-Butanedithiol.yml | 94 ++++++++++++ .../main/14-Difluorobenzene.yml | 74 +++++++++ input/reference_sets/main/14-Dioxane.yml | 84 ++++++++++ input/reference_sets/main/15-Hexadiene.yml | 94 ++++++++++++ input/reference_sets/main/1H-124-Triazole.yml | 54 +++++++ input/reference_sets/main/1H-Imidazole.yml | 59 +++++++ input/reference_sets/main/1H-Pyrazole.yml | 59 +++++++ .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Bromoethanol.yml | 59 +++++++ input/reference_sets/main/2-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/2-Butyne.yml | 64 ++++++++ .../reference_sets/main/2-Butynedinitrile.yml | 44 ++++++ input/reference_sets/main/2-Chlorobutane.yml | 84 ++++++++++ input/reference_sets/main/2-Chloroethanol.yml | 59 +++++++ input/reference_sets/main/2-Hydroxyethyl.yml | 54 +++++++ .../reference_sets/main/2-Methoxypropane.yml | 89 +++++++++++ .../main/2-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-1-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-1-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 104 +++++++++++++ .../main/2-Methyl-2-(methylthio)propane.yml | 104 +++++++++++++ .../main/2-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-2-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-2-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-2H-tetrazole.yml | 64 ++++++++ .../main/2-Methylpropanamide.yml | 89 +++++++++++ input/reference_sets/main/2-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/2-Propanol.yml | 74 +++++++++ input/reference_sets/main/2-Propynyl.yml | 44 ++++++ .../main/22-Dimethyl-1-propanethiol.yml | 104 +++++++++++++ .../main/23-Dihydrothiophene.yml | 69 +++++++++ .../reference_sets/main/23-Dimethylbutane.yml | 114 ++++++++++++++ .../main/25-Dihydrothiophene.yml | 69 +++++++++ .../main/3-Ethylsulphinyl-1-propene.yml | 99 ++++++++++++ .../main/3-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanone.yml | 94 ++++++++++++ .../main/3-Methylenepentane.yml | 104 +++++++++++++ .../reference_sets/main/3-Methylisoxazole.yml | 69 +++++++++ .../main/34-Dihydro-2H-pyran.yml | 84 ++++++++++ .../main/4-Methylene-2-oxetanone.yml | 64 ++++++++ .../reference_sets/main/4-Methylthiazole.yml | 69 +++++++++ .../main/4-Thiazolecarbonitrile.yml | 59 +++++++ .../main/45-Dihydro-2-methyl-oxazole.yml | 79 ++++++++++ .../reference_sets/main/5-Methylisoxazole.yml | 69 +++++++++ input/reference_sets/main/Acetaldehyde.yml | 49 ++++++ input/reference_sets/main/Acetaldoxime.yml | 59 +++++++ input/reference_sets/main/Acetic acid.yml | 54 +++++++ input/reference_sets/main/Acetone.yml | 64 ++++++++ input/reference_sets/main/Acetonyl.yml | 59 +++++++ input/reference_sets/main/Acetyl chloride.yml | 49 ++++++ input/reference_sets/main/Acetyl.yml | 44 ++++++ input/reference_sets/main/Acetylene.yml | 34 +++++ input/reference_sets/main/Adamantane.yml | 144 ++++++++++++++++++ input/reference_sets/main/Allene.yml | 49 ++++++ input/reference_sets/main/Allyl.yml | 54 +++++++ input/reference_sets/main/Amidogen.yml | 29 ++++ input/reference_sets/main/Aminomethyl.yml | 44 ++++++ input/reference_sets/main/Aminomethylium.yml | 44 ++++++ input/reference_sets/main/Ammonia.yml | 34 +++++ input/reference_sets/main/Ammonium.yml | 39 +++++ input/reference_sets/main/Aniline.yml | 84 ++++++++++ input/reference_sets/main/Anisole.yml | 94 ++++++++++++ input/reference_sets/main/Azanide.yml | 29 ++++ input/reference_sets/main/Benzaldehyde.yml | 84 ++++++++++ input/reference_sets/main/Benzenethiol.yml | 79 ++++++++++ input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 84 ++++++++++ .../main/Bicyclo1.1.0butane.yml | 64 ++++++++ .../main/Bromine monochloride.yml | 24 +++ .../main/Bromine monofluoride.yml | 24 +++ .../reference_sets/main/Bromine monoxide.yml | 24 +++ .../main/Bromodifluoromethane.yml | 39 +++++ .../main/Bromotrichloromethane.yml | 39 +++++ .../main/Bromotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Butanamide.yml | 89 +++++++++++ input/reference_sets/main/Carbon dioxide.yml | 29 ++++ .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 24 +++ input/reference_sets/main/Carbonic acid.yml | 44 ++++++ .../main/Carbonoxidesulfide.yml | 29 ++++ .../reference_sets/main/Chlorine fluoride.yml | 24 +++ .../reference_sets/main/Chlorine monoxide.yml | 24 +++ .../main/Chloro hypochlorite.yml | 29 ++++ input/reference_sets/main/Chloroacetylene.yml | 34 +++++ input/reference_sets/main/Chlorobenzene.yml | 74 +++++++++ input/reference_sets/main/Chloroethane.yml | 54 +++++++ input/reference_sets/main/Chloroform.yml | 39 +++++ input/reference_sets/main/Chloroformyl.yml | 29 ++++ input/reference_sets/main/Chloromethane.yml | 39 +++++ input/reference_sets/main/Chloromethyl.yml | 34 +++++ input/reference_sets/main/Chloromethylene.yml | 29 ++++ .../main/Chlorooxy hypochlorite.yml | 34 +++++ .../main/Chlorotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Cyanato.yml | 29 ++++ input/reference_sets/main/Cyanic acid.yml | 34 +++++ input/reference_sets/main/Cyanic fluoride.yml | 29 ++++ input/reference_sets/main/Cyanide.yml | 24 +++ .../reference_sets/main/Cyanogen chloride.yml | 29 ++++ input/reference_sets/main/Cyclobutane.yml | 74 +++++++++ input/reference_sets/main/Cyclobutene.yml | 64 ++++++++ input/reference_sets/main/Cyclobutylamine.yml | 84 ++++++++++ input/reference_sets/main/Cyclohexane.yml | 104 +++++++++++++ input/reference_sets/main/Cyclohexanone.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentadiene.yml | 69 +++++++++ .../reference_sets/main/Cyclopentanamine.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentane.yml | 89 +++++++++++ .../reference_sets/main/Cyclopentanethiol.yml | 94 ++++++++++++ input/reference_sets/main/Cyclopentene.yml | 79 ++++++++++ .../reference_sets/main/Cycloprop-1-enyl.yml | 44 ++++++ .../reference_sets/main/Cycloprop-2-enyl.yml | 44 ++++++ input/reference_sets/main/Cyclopropane.yml | 59 +++++++ .../main/Cyclopropanecarbonitrile.yml | 64 ++++++++ input/reference_sets/main/Cyclopropene.yml | 49 ++++++ .../main/Cyclopropenylidene.yml | 39 +++++ input/reference_sets/main/Diazenyl.yml | 29 ++++ input/reference_sets/main/Diazynium.yml | 29 ++++ input/reference_sets/main/Dibromine.yml | 24 +++ input/reference_sets/main/Dibromophosgene.yml | 34 +++++ input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 34 +++++ input/reference_sets/main/Dichloromethane.yml | 39 +++++ input/reference_sets/main/Dichloromethyl.yml | 34 +++++ .../reference_sets/main/Dichloromethylene.yml | 29 ++++ .../reference_sets/main/Diethyl sulfoxide.yml | 94 ++++++++++++ .../main/Diethylhydroxylamine.yml | 99 ++++++++++++ input/reference_sets/main/Difluorine.yml | 24 +++ .../main/Difluorodichloromethane.yml | 39 +++++ .../reference_sets/main/Difluorodioxidane.yml | 34 +++++ .../reference_sets/main/Difluoromethylene.yml | 29 ++++ .../reference_sets/main/Difluorophosgene.yml | 34 +++++ .../main/Dihydro-2-(3H)-thiophenone.yml | 74 +++++++++ .../main/Dihydro-3-(2H)-thiophenone.yml | 74 +++++++++ input/reference_sets/main/Dihydrogen.yml | 24 +++ .../reference_sets/main/Dimethoxymethane.yml | 79 ++++++++++ .../main/Dimethyl disulfide.yml | 64 ++++++++ .../main/Dimethyl ester sulfurous acid.yml | 74 +++++++++ input/reference_sets/main/Dimethyl ether.yml | 59 +++++++ .../reference_sets/main/Dimethyl sulfate.yml | 79 ++++++++++ .../reference_sets/main/Dimethyl sulfide.yml | 59 +++++++ .../main/Dimethyl sulfoxide.yml | 64 ++++++++ input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen pentoxide.yml | 49 ++++++ .../main/Dinitrogen tetraoxide.yml | 44 ++++++ .../main/Dinitrogen trioxide.yml | 39 +++++ input/reference_sets/main/Dinitrogen.yml | 24 +++ input/reference_sets/main/Dioxidanide.yml | 29 ++++ input/reference_sets/main/Dioxidanyl.yml | 29 ++++ input/reference_sets/main/Dioxirane.yml | 39 +++++ input/reference_sets/main/Dioxygen.yml | 24 +++ input/reference_sets/main/Dioxymethyl.yml | 39 +++++ .../reference_sets/main/Disulfur monoxide.yml | 29 ++++ input/reference_sets/main/Disulfur.yml | 24 +++ input/reference_sets/main/Ethane.yml | 54 +++++++ .../reference_sets/main/Ethanedithioamide.yml | 64 ++++++++ input/reference_sets/main/Ethanethiol.yml | 59 +++++++ input/reference_sets/main/Ethanol.yml | 59 +++++++ input/reference_sets/main/Ethenol.yml | 49 ++++++ input/reference_sets/main/Ethoxide.yml | 54 +++++++ .../main/Ethoxyacetonitrile.yml | 79 ++++++++++ input/reference_sets/main/Ethoxyethene.yml | 79 ++++++++++ input/reference_sets/main/Ethyl acetate.yml | 84 ++++++++++ input/reference_sets/main/Ethyl bromide.yml | 54 +++++++ .../main/Ethyl methyl sulfite.yml | 89 +++++++++++ .../main/Ethyl propyl sulfide.yml | 104 +++++++++++++ input/reference_sets/main/Ethyl.yml | 49 ++++++ input/reference_sets/main/Ethylbenzene.yml | 104 +++++++++++++ .../reference_sets/main/Ethylcyclobutane.yml | 104 +++++++++++++ input/reference_sets/main/Ethylene glycol.yml | 64 ++++++++ input/reference_sets/main/Ethylene.yml | 44 ++++++ input/reference_sets/main/Ethylenediamine.yml | 74 +++++++++ input/reference_sets/main/Ethylidene.yml | 44 ++++++ input/reference_sets/main/Ethylidyne.yml | 39 +++++ input/reference_sets/main/Ethynol anion.yml | 34 +++++ input/reference_sets/main/Fluoroacetylene.yml | 34 +++++ input/reference_sets/main/Fluorobenzene.yml | 74 +++++++++ .../reference_sets/main/Fluorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Fluoroethane.yml | 54 +++++++ input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 29 ++++ input/reference_sets/main/Fluoromethylene.yml | 29 ++++ .../reference_sets/main/Fluoromethylidyne.yml | 24 +++ input/reference_sets/main/Fluorooxidanyl.yml | 24 +++ input/reference_sets/main/Formaldehyde.yml | 34 +++++ input/reference_sets/main/Formate.yml | 34 +++++ input/reference_sets/main/Formic acid.yml | 39 +++++ input/reference_sets/main/Formyl anion.yml | 29 ++++ input/reference_sets/main/Formyl chloride.yml | 34 +++++ input/reference_sets/main/Formyl fluoride.yml | 34 +++++ input/reference_sets/main/Formyl.yml | 29 ++++ input/reference_sets/main/Formyloxidanyl.yml | 34 +++++ input/reference_sets/main/Fulminic acid.yml | 34 +++++ input/reference_sets/main/Fulvene.yml | 74 +++++++++ input/reference_sets/main/Furan.yml | 59 +++++++ input/reference_sets/main/Glyoxal.yml | 44 ++++++ input/reference_sets/main/Hydrazine.yml | 44 ++++++ .../main/Hydrazinecarbothioamide.yml | 64 ++++++++ input/reference_sets/main/Hydrazino.yml | 39 +++++ input/reference_sets/main/Hydrazoic acid.yml | 34 +++++ .../reference_sets/main/Hydrogen bromide.yml | 24 +++ .../reference_sets/main/Hydrogen chloride.yml | 24 +++ .../reference_sets/main/Hydrogen cyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen fluoride.yml | 24 +++ .../main/Hydrogen isocyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen peroxide.yml | 34 +++++ .../reference_sets/main/Hydrogen sulfide.yml | 29 ++++ input/reference_sets/main/Hydroxide.yml | 24 +++ input/reference_sets/main/Hydroxyformyl.yml | 34 +++++ input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 39 +++++ input/reference_sets/main/Hydroxymethyl.yml | 39 +++++ .../reference_sets/main/Hydroxymethylene.yml | 34 +++++ .../reference_sets/main/Hydroxymethylium.yml | 39 +++++ .../main/Hydroxyoxomethylium.yml | 34 +++++ input/reference_sets/main/Hypobromite.yml | 24 +++ .../reference_sets/main/Hypobromous acid.yml | 29 ++++ .../reference_sets/main/Hypochlorous acid.yml | 29 ++++ .../reference_sets/main/Hypoflorous acid.yml | 29 ++++ input/reference_sets/main/Hypofluorite.yml | 24 +++ input/reference_sets/main/Imidogen.yml | 24 +++ input/reference_sets/main/Iminomethyl.yml | 34 +++++ input/reference_sets/main/Isobutene.yml | 74 +++++++++ input/reference_sets/main/Isocyanic acid.yml | 34 +++++ .../reference_sets/main/Isofulminic acid.yml | 34 +++++ input/reference_sets/main/Isoprene.yml | 79 ++++++++++ input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 49 ++++++ .../main/Metadifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Methane.yml | 39 +++++ input/reference_sets/main/Methanethiol.yml | 44 ++++++ input/reference_sets/main/Methanide.yml | 34 +++++ input/reference_sets/main/Methanimine.yml | 39 +++++ input/reference_sets/main/Methanol.yml | 44 ++++++ input/reference_sets/main/Methoxide.yml | 39 +++++ input/reference_sets/main/Methoxy.yml | 39 +++++ .../main/Methoxyacetonitrile.yml | 64 ++++++++ input/reference_sets/main/Methyl bromide.yml | 39 +++++ input/reference_sets/main/Methyl fluoride.yml | 39 +++++ input/reference_sets/main/Methyl formate.yml | 54 +++++++ .../main/Methyl hydroperoxide.yml | 49 ++++++ input/reference_sets/main/Methyl nitrate.yml | 54 +++++++ input/reference_sets/main/Methyl nitrite.yml | 49 ++++++ .../main/Methyl propyl ether.yml | 89 +++++++++++ input/reference_sets/main/Methyl.yml | 34 +++++ .../main/Methylamidogen anion.yml | 44 ++++++ input/reference_sets/main/Methylamidogen.yml | 44 ++++++ input/reference_sets/main/Methylamine.yml | 49 ++++++ .../main/Methylcyclopentane.yml | 104 +++++++++++++ .../main/Methylene fluoride.yml | 39 +++++ input/reference_sets/main/Methylene.yml | 29 ++++ .../reference_sets/main/Methyleneamidogen.yml | 34 +++++ input/reference_sets/main/Methylidyne.yml | 24 +++ input/reference_sets/main/Methylium.yml | 34 +++++ .../main/Methylperoxy anion.yml | 44 ++++++ input/reference_sets/main/Methylperoxy.yml | 44 ++++++ input/reference_sets/main/Methylthiirane.yml | 64 ++++++++ input/reference_sets/main/Nitrate.yml | 34 +++++ input/reference_sets/main/Nitric acid.yml | 39 +++++ input/reference_sets/main/Nitric oxide.yml | 24 +++ input/reference_sets/main/Nitrilomethyl.yml | 24 +++ input/reference_sets/main/Nitrite.yml | 29 ++++ input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 29 ++++ input/reference_sets/main/Nitromethane.yml | 49 ++++++ input/reference_sets/main/Nitronium.yml | 29 ++++ input/reference_sets/main/Nitrooxidanyl.yml | 34 +++++ .../reference_sets/main/Nitrosyl chloride.yml | 29 ++++ .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 34 +++++ input/reference_sets/main/Nitrous oxide.yml | 29 ++++ input/reference_sets/main/Nitroxyl.yml | 34 +++++ input/reference_sets/main/Nitryl chloride.yml | 34 +++++ input/reference_sets/main/Octasulfur.yml | 54 +++++++ .../main/Orthodifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Oxetane.yml | 64 ++++++++ input/reference_sets/main/Oxirane.yml | 49 ++++++ input/reference_sets/main/Oxoethenyl.yml | 34 +++++ input/reference_sets/main/Oxomethylium.yml | 29 ++++ input/reference_sets/main/Oxonium.yml | 34 +++++ .../reference_sets/main/Oxygen difluoride.yml | 29 ++++ input/reference_sets/main/Ozone.yml | 29 ++++ .../main/Peroxyhypochlorous acid.yml | 34 +++++ .../main/Peroxynitrous acid.yml | 39 +++++ input/reference_sets/main/Phenide.yml | 69 +++++++++ input/reference_sets/main/Phenol.yml | 79 ++++++++++ input/reference_sets/main/Phenoxy.yml | 74 +++++++++ input/reference_sets/main/Phenyl.yml | 69 +++++++++ input/reference_sets/main/Phenylethene.yml | 94 ++++++++++++ input/reference_sets/main/Phenylium.yml | 69 +++++++++ input/reference_sets/main/Phosgene.yml | 34 +++++ input/reference_sets/main/Piperidine.yml | 99 ++++++++++++ .../reference_sets/main/Propadienylidene.yml | 39 +++++ input/reference_sets/main/Propanamide.yml | 74 +++++++++ input/reference_sets/main/Propane.yml | 69 +++++++++ input/reference_sets/main/Propene.yml | 59 +++++++ input/reference_sets/main/Propionaldehyde.yml | 64 ++++++++ input/reference_sets/main/Propyl.yml | 64 ++++++++ input/reference_sets/main/Propylene oxide.yml | 64 ++++++++ input/reference_sets/main/Propyne.yml | 49 ++++++ input/reference_sets/main/Propynylidene.yml | 39 +++++ input/reference_sets/main/Pyridine.yml | 69 +++++++++ input/reference_sets/main/Pyrrolidine.yml | 84 ++++++++++ .../main/S-Ethyl thioacetate.yml | 84 ++++++++++ .../main/S-Isopropyl thioacetate.yml | 99 ++++++++++++ input/reference_sets/main/Succinic acid.yml | 84 ++++++++++ input/reference_sets/main/Succinonitrile.yml | 64 ++++++++ input/reference_sets/main/Sulfanyl.yml | 24 +++ .../main/Sulfur Hexafluoride.yml | 49 ++++++ input/reference_sets/main/Sulfur dioxide.yml | 29 ++++ input/reference_sets/main/Sulfur monoxide.yml | 24 +++ input/reference_sets/main/Sulfur trioxide.yml | 34 +++++ input/reference_sets/main/Sulfuric acid.yml | 49 ++++++ .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 39 +++++ .../main/Tetrafluoroethylene.yml | 44 ++++++ .../main/Tetrafluoromethane.yml | 39 +++++ .../main/Tetrahydro-2-methylthiophene.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-pyran.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-thiopyran.yml | 94 ++++++++++++ .../main/Tetrahydro-3-methylthiophene.yml | 94 ++++++++++++ input/reference_sets/main/Tetrahydrofuran.yml | 79 ++++++++++ .../main/Tetrahydrothiophene.yml | 79 ++++++++++ .../main/Tetramethylthiourea.yml | 114 ++++++++++++++ input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thiirane.yml | 49 ++++++ input/reference_sets/main/Thiophene.yml | 59 +++++++ input/reference_sets/main/Thiourea.yml | 54 +++++++ input/reference_sets/main/Toluene.yml | 89 +++++++++++ input/reference_sets/main/Trichloromethyl.yml | 34 +++++ input/reference_sets/main/Trifluoromethyl.yml | 34 +++++ input/reference_sets/main/Trimethylamine.yml | 79 ++++++++++ .../reference_sets/main/Trimethylthiirane.yml | 94 ++++++++++++ input/reference_sets/main/Trioxidane.yml | 39 +++++ input/reference_sets/main/Trioxidanyl.yml | 34 +++++ input/reference_sets/main/Vinoxide.yml | 44 ++++++ input/reference_sets/main/Vinoxy.yml | 44 ++++++ input/reference_sets/main/Vinyl anion.yml | 39 +++++ input/reference_sets/main/Vinyl bromide.yml | 44 ++++++ input/reference_sets/main/Vinyl chloride.yml | 44 ++++++ input/reference_sets/main/Vinyl ether.yml | 69 +++++++++ input/reference_sets/main/Vinyl fluoride.yml | 44 ++++++ input/reference_sets/main/Vinyl.yml | 39 +++++ input/reference_sets/main/Vinylidene.yml | 34 +++++ input/reference_sets/main/Water.yml | 29 ++++ .../main/cis-12-Dichloroethene.yml | 44 ++++++ input/reference_sets/main/cyclohexene.yml | 94 ++++++++++++ input/reference_sets/main/iso-Butane.yml | 84 ++++++++++ input/reference_sets/main/iso-Butyl.yml | 79 ++++++++++ input/reference_sets/main/iso-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/iso-Propyl.yml | 64 ++++++++ input/reference_sets/main/n-Butane.yml | 84 ++++++++++ input/reference_sets/main/n-Butyl.yml | 79 ++++++++++ input/reference_sets/main/n-Heptane.yml | 129 ++++++++++++++++ input/reference_sets/main/n-Hexane.yml | 114 ++++++++++++++ input/reference_sets/main/n-Octane.yml | 144 ++++++++++++++++++ input/reference_sets/main/n-Pentane.yml | 99 ++++++++++++ .../reference_sets/main/n-Propyl benzene.yml | 119 +++++++++++++++ input/reference_sets/main/neo-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/o-Benzyne.yml | 64 ++++++++ input/reference_sets/main/sec-Butyl.yml | 79 ++++++++++ input/reference_sets/main/t-Butyl.yml | 79 ++++++++++ input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 405 files changed, 23045 insertions(+) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 57737d55d8..c7f2ec93a4 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -39,6 +39,40 @@ calculated_data: - N - N - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.014065302533155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.173306 + - -0.659512 + - 0.0 + - - 0.585854 + - 0.187778 + - 0.0 + - - -0.585854 + - -0.187778 + - 0.0 + - - -1.173306 + - 0.659512 + - 0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index c33c5201c8..c0bd45f8f2 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -70,6 +70,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.02387093196444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.183659 + - -0.185726 + - -0.033136 + - - -0.093581 + - 0.469927 + - 0.121289 + - - -1.248889 + - -0.255062 + - -0.086858 + - - 1.376637 + - -0.509004 + - -1.064061 + - - 1.213643 + - -1.068478 + - 0.608585 + - - 1.983178 + - 0.485065 + - 0.281338 + - - -0.118583 + - 1.412398 + - -0.230751 + - - -2.181597 + - 0.28983 + - -0.052717 + - - -1.234142 + - -1.290484 + - 0.227073 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 9c0f0bccba..8e29aa54bc 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -129,6 +129,115 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.916971254963957 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.594438 + - -0.5157 + - -0.006803 + - - 1.281163 + - 0.641505 + - 0.411934 + - - 0.00669 + - 0.153781 + - -0.79309 + - - -1.204398 + - 1.077401 + - -0.629769 + - - -2.039635 + - 0.460116 + - 0.508846 + - - -1.578363 + - -1.011624 + - 0.625342 + - - -0.59558 + - -1.227544 + - -0.532166 + - - 2.863719 + - -0.432311 + - -1.060441 + - - 2.319532 + - -1.545152 + - 0.221221 + - - 3.459774 + - -0.24614 + - 0.597285 + - - 0.451538 + - 0.233388 + - -1.786367 + - - -1.769344 + - 1.060933 + - -1.564771 + - - -0.923002 + - 2.113851 + - -0.441675 + - - -3.105914 + - 0.53745 + - 0.295827 + - - -1.86432 + - 0.98951 + - 1.445266 + - - -2.411053 + - -1.713627 + - 0.582199 + - - -1.071207 + - -1.170983 + - 1.576818 + - - -1.132879 + - -1.536417 + - -1.434464 + - - 0.147937 + - -1.996985 + - -0.324002 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index d976d42d14..40c493cafa 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.667961931448946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.816314 + - -0.554335 + - 0.25576 + - - 0.94112 + - 0.439168 + - -0.491597 + - - -0.710884 + - 0.677558 + - 0.206389 + - - -1.449594 + - -0.929625 + - -0.133776 + - - 1.929737 + - -0.262099 + - 1.300172 + - - 2.80812 + - -0.603892 + - -0.199498 + - - 1.391928 + - -1.559012 + - 0.229484 + - - 0.836632 + - 0.156069 + - -1.541507 + - - 1.391186 + - 1.43311 + - -0.472254 + - - -1.405766 + - -1.159688 + - -1.199104 + - - -0.972243 + - -1.726407 + - 0.435635 + - - -2.494552 + - -0.867439 + - 0.166938 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index 45d1545bf3..a01cfd9aee 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.95885804740395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.779342 + - 0.680455 + - -0.001445 + - - -0.47724 + - -0.038234 + - -0.318087 + - - -0.478965 + - -1.355634 + - 0.214832 + - - 0.730157 + - 0.677598 + - 0.264561 + - - 2.056329 + - 0.032229 + - -0.111712 + - - -1.916124 + - 0.75388 + - 1.07929 + - - -2.634807 + - 0.143756 + - -0.419461 + - - -1.780515 + - 1.687376 + - -0.423308 + - - -0.35435 + - -0.088923 + - -1.410401 + - - -1.227909 + - -1.831966 + - -0.145444 + - - 0.618111 + - 0.699327 + - 1.352852 + - - 0.708557 + - 1.715685 + - -0.078458 + - - 2.193559 + - 0.025339 + - -1.195859 + - - 2.894025 + - 0.576264 + - 0.327251 + - - 2.096928 + - -0.999008 + - 0.238105 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 106ebdd3e2..14dd1a697a 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.8657638737144978 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.039531 + - -0.687298 + - 0.0687 + - - 1.29347 + - 0.607188 + - 0.155111 + - - 0.01437 + - 0.829665 + - -0.124937 + - - -1.015251 + - -0.157473 + - -0.584272 + - - -2.157668 + - -0.305605 + - 0.420955 + - - 2.484245 + - -0.93698 + - 1.03544 + - - 1.409333 + - -1.521456 + - -0.235988 + - - 2.863053 + - -0.608945 + - -0.64603 + - - 1.885275 + - 1.455792 + - 0.487176 + - - -0.35591 + - 1.844056 + - 0.005346 + - - -1.426159 + - 0.183318 + - -1.540108 + - - -0.565971 + - -1.133142 + - -0.773899 + - - -2.635451 + - 0.657278 + - 0.614581 + - - -2.92184 + - -0.990747 + - 0.050037 + - - -1.787502 + - -0.689462 + - 1.373229 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index e8c8f2f6f2..45b83ff63a 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.22258571396947 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.018976 + - -0.61013 + - 0.14889 + - - 1.727293 + - 0.135267 + - 0.455672 + - - 0.850352 + - 0.318241 + - -0.775911 + - - -0.45111 + - 1.069539 + - -0.517306 + - - -1.62109 + - 0.270603 + - 0.611041 + - - -2.09601 + - -1.161227 + - -0.37281 + - - 3.632194 + - -0.726884 + - 1.043668 + - - 3.614836 + - -0.078937 + - -0.597314 + - - 2.810926 + - -1.608162 + - -0.2443 + - - 1.960692 + - 1.118594 + - 0.876907 + - - 1.162225 + - -0.399436 + - 1.222674 + - - 1.408911 + - 0.872589 + - -1.53828 + - - 0.631341 + - -0.658601 + - -1.218594 + - - -0.241004 + - 2.03666 + - -0.054583 + - - -0.969759 + - 1.269791 + - -1.457481 + - - -2.481059 + - -0.853698 + - -1.345944 + - - -1.267156 + - -1.855483 + - -0.508178 + - - -2.889381 + - -1.671146 + - 0.17196 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index ff50e8cb86..4850d1205c 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.892702671152442 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.349845 + - -0.194405 + - 0.085161 + - - 0.751365 + - 0.655839 + - -0.050933 + - - -0.460039 + - -0.260224 + - 0.025499 + - - -1.776719 + - 0.507512 + - -0.037618 + - - -2.992809 + - -0.406582 + - 0.031178 + - - 2.228384 + - -0.941506 + - -1.020221 + - - 0.737187 + - 1.245915 + - -0.968335 + - - 0.747028 + - 1.361823 + - 0.78221 + - - -0.420146 + - -0.981748 + - -0.797075 + - - -0.412549 + - -0.843417 + - 0.949164 + - - -1.810742 + - 1.094261 + - -0.960922 + - - -1.812995 + - 1.228621 + - 0.784952 + - - -2.997315 + - -0.98245 + - 0.959284 + - - -2.996204 + - -1.116726 + - -0.798839 + - - -3.921932 + - 0.163445 + - -0.013157 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 85084e680b..17f0250542 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.815595913085929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.441981 + - -0.573096 + - -1.4e-05 + - - 0.638948 + - 0.718059 + - -4.1e-05 + - - -0.852009 + - 0.556467 + - -1.0e-06 + - - -1.521841 + - -0.585989 + - 5.4e-05 + - - 1.221175 + - -1.176836 + - -0.882422 + - - 2.51135 + - -0.359331 + - -4.6e-05 + - - 1.221215 + - -1.176775 + - 0.882446 + - - 0.915695 + - 1.324459 + - -0.869455 + - - 0.915734 + - 1.32452 + - 0.869319 + - - -1.414441 + - 1.486832 + - -2.1e-05 + - - -2.604384 + - -0.598929 + - 8.0e-05 + - - -1.023014 + - -1.547938 + - 7.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index a5f04da862..6d06a45a5f 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.377257349840306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.574409 + - -0.488009 + - -2.0e-06 + - - 0.54707 + - 0.645486 + - -4.7e-05 + - - -0.829605 + - 0.161063 + - -1.0e-06 + - - -1.9514 + - -0.258547 + - 3.7e-05 + - - 1.455678 + - -1.117199 + - 0.882265 + - - 1.45565 + - -1.117293 + - -0.882199 + - - 2.586181 + - -0.080879 + - -4.0e-05 + - - 0.695145 + - 1.282748 + - 0.875418 + - - 0.695118 + - 1.282656 + - -0.875583 + - - -2.949351 + - -0.625575 + - 7.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index f7ee0e4ca6..9f961bd18a 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -64,6 +64,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.570397544848232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.223638 + - -0.162257 + - -0.008718 + - - -0.093218 + - 0.502893 + - 0.095512 + - - -1.165061 + - -0.337409 + - -0.012163 + - - 1.394371 + - -0.591275 + - -1.00632 + - - 1.303518 + - -0.980744 + - 0.711407 + - - 2.023561 + - 0.551175 + - 0.19023 + - - -0.234699 + - 1.522731 + - -0.251006 + - - -1.976317 + - 0.170983 + - 0.017292 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 79ad25f710..3f0f2a67e7 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.123343349326372 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.061447 + - -5.0e-06 + - 0.024001 + - - -0.620296 + - -1.7e-05 + - -0.034982 + - - 0.172195 + - -1.110943 + - -0.012479 + - - 1.481707 + - -0.708114 + - 0.014243 + - - 1.481709 + - 0.70809 + - 0.014008 + - - 0.172198 + - 1.110914 + - -0.012848 + - - -2.419085 + - 0.000205 + - 1.056103 + - - -2.448182 + - 0.883183 + - -0.482868 + - - -2.44818 + - -0.8834 + - -0.482507 + - - -0.261748 + - -2.097405 + - -0.021268 + - - 2.341589 + - -1.35731 + - 0.021449 + - - 2.341592 + - 1.357287 + - 0.020999 + - - -0.261742 + - 2.097374 + - -0.021965 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 3bcdf0c31e..1949d9ea88 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.332243107015864 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.242516 + - 0.029629 + - 0.035901 + - - 0.752666 + - 0.075197 + - 0.001849 + - - -0.02439 + - 1.151778 + - 0.023999 + - - -1.485582 + - 0.813994 + - -0.086325 + - - -1.506118 + - -0.707875 + - 0.159447 + - - -0.070939 + - -1.183122 + - -0.126515 + - - 2.635915 + - -0.452683 + - -0.8638 + - - 2.674218 + - 1.028263 + - 0.105419 + - - 2.594697 + - -0.558286 + - 0.8882 + - - 0.342777 + - 2.170169 + - 0.070577 + - - -1.863924 + - 1.069051 + - -1.082664 + - - -2.105101 + - 1.35835 + - 0.629739 + - - -2.252215 + - -1.224089 + - -0.444337 + - - -1.74661 + - -0.899371 + - 1.206771 + - - 0.032739 + - -1.593033 + - -1.138177 + - - 0.257228 + - -1.967908 + - 0.560097 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index fc651f3e55..5f868a132a 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -64,6 +64,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.399537792449514 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.26628 + - -0.077644 + - 5.7e-05 + - - -0.125656 + - 0.381422 + - 0.00019 + - - -1.336632 + - -0.100908 + - -2.9e-05 + - - 1.79898 + - 0.284378 + - 0.881719 + - - 1.313752 + - -1.174616 + - -0.000367 + - - 1.799036 + - 0.285061 + - -0.881291 + - - -1.517569 + - -1.178336 + - -0.000444 + - - -2.214858 + - 0.536499 + - 0.000187 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index 32161d0c88..335ff086ef 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.18367448526462 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.703449 + - -0.149617 + - -0.014612 + - - 2.359977 + - 0.564809 + - 0.041397 + - - 1.175346 + - -0.391703 + - -0.026106 + - - -0.172061 + - 0.319704 + - 0.031391 + - - -1.342918 + - -0.647798 + - -0.044403 + - - -2.976682 + - 0.133972 + - 0.083246 + - - 4.533263 + - 0.556933 + - 0.036147 + - - 3.809667 + - -0.849753 + - 0.817279 + - - 3.805962 + - -0.719297 + - -0.941172 + - - 2.290374 + - 1.281125 + - -0.783171 + - - 2.294491 + - 1.152498 + - 0.962221 + - - 1.243201 + - -1.109008 + - 0.799433 + - - 1.239226 + - -0.980758 + - -0.947834 + - - -0.241462 + - 1.035644 + - -0.793929 + - - -0.247334 + - 0.903325 + - 0.952789 + - - -1.310911 + - -1.349331 + - 0.79186 + - - -1.3007 + - -1.240648 + - -0.959122 + - - -2.883287 + - 0.881432 + - -1.024601 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 747c634882..c87f8eeaa4 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.40533776630252 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.935409 + - -0.504152 + - -0.108444 + - - 1.781241 + - 0.413954 + - 0.270739 + - - 0.432865 + - -0.091226 + - -0.227243 + - - -0.722888 + - 0.828994 + - 0.144574 + - - -2.072481 + - 0.330372 + - -0.328721 + - - -2.366149 + - -0.886053 + - 0.335534 + - - 3.888573 + - -0.123046 + - 0.261836 + - - 3.014855 + - -0.605344 + - -1.19348 + - - 2.790898 + - -1.504349 + - 0.306415 + - - 1.742983 + - 0.523236 + - 1.359185 + - - 1.963697 + - 1.416533 + - -0.130016 + - - 0.468653 + - -0.202515 + - -1.317342 + - - 0.242448 + - -1.088092 + - 0.178287 + - - -0.557073 + - 1.822748 + - -0.283859 + - - -0.76118 + - 0.955611 + - 1.230895 + - - -2.048405 + - 0.180485 + - -1.416895 + - - -2.840797 + - 1.082799 + - -0.111001 + - - -3.195809 + - -1.228629 + - 0.003694 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index 9f68de27ac..4d9eb95d7f 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.675362833102492 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.406323 + - -0.074195 + - -0.010527 + - - 1.000239 + - 0.508128 + - 0.072291 + - - -0.070447 + - -0.562821 + - -0.075031 + - - -1.773688 + - 0.04653 + - 0.077502 + - - 3.160648 + - 0.706807 + - 0.09325 + - - 2.5749 + - -0.808276 + - 0.780625 + - - 2.572014 + - -0.573285 + - -0.967974 + - - 0.865071 + - 1.260013 + - -0.710307 + - - 0.859827 + - 1.024297 + - 1.024531 + - - 0.025232 + - -1.306519 + - 0.719039 + - - 0.037027 + - -1.09334 + - -1.022307 + - - -1.749522 + - 0.858535 + - -0.987709 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index f84c4d4bd3..e9fbc05a9d 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.890055701328805 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.535757 + - -0.517186 + - -0.127889 + - - 0.631672 + - 0.635101 + - 0.289385 + - - -0.764425 + - 0.539616 + - -0.291856 + - - -1.389896 + - -0.62411 + - 0.218861 + - - 1.653817 + - -0.546611 + - -1.214036 + - - 2.528326 + - -0.416435 + - 0.313632 + - - 1.116478 + - -1.471758 + - 0.189787 + - - 1.065243 + - 1.587565 + - -0.028341 + - - 0.549805 + - 0.671816 + - 1.378981 + - - -0.703554 + - 0.49628 + - -1.388167 + - - -1.338465 + - 1.435197 + - -0.022739 + - - -2.251304 + - -0.717814 + - -0.18726 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index 514858af31..f90f62aea5 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -64,6 +64,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 67.82955147465833 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.188475 + - -0.153315 + - 0.0 + - - -0.212866 + - 0.385503 + - -1.0e-06 + - - -1.307562 + - -0.32193 + - 1.0e-06 + - - 1.73243 + - 0.198383 + - 0.879598 + - - 1.732429 + - 0.198378 + - -0.879601 + - - 1.192973 + - -1.242199 + - 3.0e-06 + - - -0.305555 + - 1.476032 + - -3.0e-06 + - - -2.371241 + - -0.139641 + - 2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index 8d0cabd32a..62dd1f7dc9 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.89032054287983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.131312 + - -7.4e-05 + - 0.000273 + - - 0.335714 + - 6.5e-05 + - -8.2e-05 + - - 1.570389 + - 8.4e-05 + - -0.000253 + - - -1.550196 + - -0.143307 + - 1.006021 + - - -1.550707 + - 0.942365 + - -0.378449 + - - -1.550542 + - -0.799464 + - -0.626421 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index 61d1bfbca4..1ff08d716e 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.40919666346312 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.128175 + - -0.030835 + - -0.000128 + - - -0.31193 + - 0.131217 + - -0.001845 + - - -1.549124 + - -0.06391 + - 0.001144 + - - 1.575094 + - 0.42134 + - 0.886499 + - - 1.36529 + - -1.098885 + - 0.014108 + - - 1.574536 + - 0.397426 + - -0.898826 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index 831e4f0cfe..f599697a34 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.604238539665577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2e-05 + - 1.728893 + - -0.145218 + - - -7.0e-06 + - 0.333306 + - 0.427167 + - - 1.464087 + - -0.559628 + - -0.066295 + - - -1.464008 + - -0.55967 + - -0.066494 + - - -0.888225 + - 2.262225 + - 0.194073 + - - 0.888188 + - 2.26225 + - 0.194193 + - - 8.6e-05 + - 1.694766 + - -1.233835 + - - -8.1e-05 + - 0.331312 + - 1.512247 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 0107efbd90..61aee31208 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -51,6 +51,50 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.699123734069732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -1.739338 + - 0.0 + - - -2.0e-06 + - -0.420207 + - 0.0 + - - -1.448518 + - 0.515716 + - 0.0 + - - 1.448523 + - 0.515702 + - 0.0 + - - 0.931947 + - -2.285589 + - 0.0 + - - -0.93197 + - -2.28558 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index a8c6aef120..eb9ae2e191 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -121.2016879850756 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.367828 + - 1.0e-06 + - 0.092095 + - - 0.065762 + - 6.0e-06 + - -0.354044 + - - 0.713045 + - -1.094826 + - 0.132627 + - - 0.713107 + - 1.094703 + - 0.132847 + - - -1.410194 + - -0.000107 + - 1.18103 + - - -1.871873 + - -0.887368 + - -0.289264 + - - -1.871824 + - 0.887475 + - -0.289086 + - - 0.192161 + - 0.000111 + - -1.440291 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index c838853728..d6179ed90c 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -51,6 +51,50 @@ calculated_data: - F - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.72753626607705 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.377898 + - - 0.0 + - 0.0 + - 0.064309 + - - 1.073917 + - 0.0 + - -0.692635 + - - -1.073917 + - 0.0 + - -0.692635 + - - 0.936064 + - 0.0 + - 1.912091 + - - -0.936064 + - 0.0 + - 1.912091 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index f89a472abd..f9c50a1e54 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -86.12186807889181 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.544335 + - 1.795632 + - 0.00735 + - - 0.007341 + - 0.399979 + - 0.233701 + - - -1.311067 + - 0.377601 + - -0.18448 + - - -1.987899 + - -0.82384 + - 0.103731 + - - 0.728269 + - -0.564744 + - -0.501658 + - - 1.87819 + - -1.046085 + - 0.139579 + - - -0.022994 + - 2.517305 + - 0.59456 + - - 0.456914 + - 2.045233 + - -1.049916 + - - 1.592726 + - 1.854207 + - 0.301427 + - - 0.065442 + - 0.125426 + - 1.304196 + - - -3.025738 + - -0.681695 + - -0.191781 + - - -1.949674 + - -1.047621 + - 1.177812 + - - -1.563747 + - -1.664749 + - -0.449567 + - - 2.29566 + - -1.828225 + - -0.492455 + - - 2.637143 + - -0.265649 + - 0.273773 + - - 1.641753 + - -1.473049 + - 1.123162 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 1966e7b3fa..f6dbc09694 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.287534772779857 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.002173 + - 0.003042 + - 1.76161 + - - -0.000292 + - 0.000462 + - 0.248751 + - - -0.959001 + - 1.370226 + - -0.368727 + - - 1.667238 + - 0.144931 + - -0.363342 + - - -0.706917 + - -1.51672 + - -0.3636 + - - -1.025769 + - -0.08539 + - 2.122266 + - - 0.431814 + - 0.934275 + - 2.122312 + - - 0.586103 + - -0.83788 + - 2.125519 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index cfd979094c..d022af7b4f 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.89907251463427 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.929256 + - -0.213862 + - -0.000198 + - - 0.688713 + - 0.175348 + - 9.5e-05 + - - -0.553513 + - 0.558803 + - 0.000383 + - - -1.735341 + - -0.368317 + - 3.0e-06 + - - 2.465061 + - -0.380076 + - -0.927745 + - - 2.465206 + - -0.381017 + - 0.927095 + - - -0.756244 + - 1.626423 + - 0.000938 + - - -1.418325 + - -1.410256 + - -0.000556 + - - -2.359195 + - -0.196476 + - 0.88012 + - - -2.359332 + - -0.195572 + - -0.87984 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index fd3aa0d7c9..fc98f82cb4 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.41647034188575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.53019 + - 0.090898 + - -0.251314 + - - 1.230735 + - 0.7014 + - 0.255198 + - - -0.027777 + - -0.033069 + - -0.215297 + - - -0.104653 + - -1.435721 + - 0.186211 + - - -1.29313 + - 0.677841 + - 0.275317 + - - -2.546781 + - 0.132114 + - -0.212582 + - - 2.666551 + - -0.92665 + - 0.120628 + - - 3.393245 + - 0.67412 + - 0.072438 + - - 2.544957 + - 0.052739 + - -1.343575 + - - 1.168944 + - 1.744261 + - -0.070702 + - - 1.234457 + - 0.72179 + - 1.35132 + - - -0.04413 + - -0.022251 + - -1.312103 + - - 0.058545 + - -1.52623 + - 1.182518 + - - 0.590448 + - -1.997011 + - -0.285048 + - - -1.241464 + - 1.736069 + - 0.007615 + - - -1.303541 + - 0.638863 + - 1.371437 + - - -2.520464 + - -0.875193 + - -0.10237 + - - -2.639673 + - 0.309922 + - -1.204661 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index d9a324569a..879ed13725 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.49138378057529 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.757883 + - -0.71241 + - 0.00517 + - - -0.475385 + - 0.036184 + - -0.319374 + - - -0.529617 + - 1.382461 + - 0.23174 + - - 0.738708 + - -0.672573 + - 0.267772 + - - 1.967689 + - 0.020236 + - -0.105294 + - - -1.891752 + - -0.77692 + - 1.086871 + - - -1.740828 + - -1.722068 + - -0.410832 + - - -2.624748 + - -0.193816 + - -0.409291 + - - -0.348881 + - 0.038903 + - -1.416324 + - - -1.209622 + - 1.949544 + - -0.255901 + - - 0.38 + - 1.815969 + - 0.127515 + - - 0.650481 + - -0.644933 + - 1.356846 + - - 0.719955 + - -1.726516 + - -0.041521 + - - 2.203184 + - -0.162393 + - -1.071828 + - - 2.747103 + - -0.285115 + - 0.459059 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index 90467bbbb1..705a46efc3 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.028917893214302 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.490051 + - -0.575271 + - 5.1e-05 + - - -2.160157 + - 0.066467 + - 5.2e-05 + - - 0.490051 + - 0.575271 + - 5.1e-05 + - - 2.160157 + - -0.066467 + - 5.2e-05 + - - -0.377002 + - -1.191599 + - 0.888215 + - - -0.377002 + - -1.191599 + - -0.888113 + - - 0.377002 + - 1.191599 + - -0.888113 + - - 0.377002 + - 1.191599 + - 0.888215 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index cf99a9076a..cc206d84d7 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -39,6 +39,40 @@ calculated_data: - C - C - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.9220124937203034 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - -0.003351 + - 1.869051 + - - -4.0e-06 + - 0.003359 + - 0.590805 + - - -4.0e-06 + - 0.003356 + - -0.590805 + - - 4.0e-06 + - -0.003365 + - -1.869051 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index a9cb7fd9c6..d616e67b57 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.2219565500057 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.682636 + - -0.313103 + - 0.505131 + - - 1.443278 + - 0.164103 + - -0.542489 + - - -0.682636 + - 0.313103 + - 0.505131 + - - -1.443278 + - -0.164103 + - -0.542489 + - - 0.60701 + - -1.398363 + - 0.404624 + - - 1.194848 + - -0.067054 + - 1.440025 + - - -0.60701 + - 1.398363 + - 0.404624 + - - -1.194848 + - 0.067054 + - 1.440025 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index d76a5b9a56..b9791b9080 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -76.6758590504283 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.962329 + - -0.116851 + - 0.00027 + - - 1.711482 + - 0.513805 + - 0.000228 + - - 0.644292 + - -0.39614 + - 0.000286 + - - -0.644309 + - 0.39612 + - 0.000236 + - - -1.711498 + - -0.513824 + - 0.000295 + - - -2.962346 + - 0.11683 + - 0.000258 + - - 3.094897 + - -0.745663 + - -0.890054 + - - 3.094898 + - -0.745541 + - 0.890681 + - - 3.723386 + - 0.662078 + - 0.000216 + - - 0.68011 + - -1.043584 + - 0.887435 + - - 0.68011 + - -1.043698 + - -0.886779 + - - -0.680127 + - 1.043565 + - -0.886912 + - - -0.680126 + - 1.043678 + - 0.887302 + - - -3.723402 + - -0.662099 + - 0.000309 + - - -3.094913 + - 0.745638 + - 0.890586 + - - -3.094916 + - 0.745526 + - -0.890149 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index a11ae7efda..9593f9e631 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.7034793666080468 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.777493 + - -0.431364 + - 0.098059 + - - 0.674741 + - 0.936433 + - -0.351622 + - - -0.674703 + - 0.936351 + - 0.351504 + - - -1.77733 + - -0.431521 + - -0.098256 + - - 1.136388 + - -1.384254 + - -0.591114 + - - 1.22351 + - 1.837954 + - -0.071008 + - - 0.5477 + - 0.951466 + - -1.433403 + - - -0.547663 + - 0.951333 + - 1.433286 + - - -1.223554 + - 1.837838 + - 0.070942 + - - -1.136137 + - -1.384392 + - 0.590861 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index f58cb134c4..f47e38bf79 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.23327535843549 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.233188 + - 0.022307 + - 0.0 + - - 0.11393 + - -0.001773 + - 0.0 + - - 1.379543 + - -0.145339 + - 0.0 + - - -1.801294 + - 0.023365 + - -0.925895 + - - -1.801294 + - 0.023365 + - 0.925895 + - - 2.022147 + - 0.737479 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 411d247b2f..2798a87499 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 82.46145413795307 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.308186 + - -2.0e-05 + - 4.0e-06 + - - 1.679227 + - -1.2e-05 + - 2.0e-06 + - - 0.722774 + - 1.451192 + - 1.0e-06 + - - -0.849474 + - 0.696844 + - -1.0e-06 + - - -2.049116 + - 1.397892 + - -3.0e-06 + - - -3.240436 + - 0.695476 + - -5.0e-06 + - - -3.240444 + - -0.695443 + - -5.0e-06 + - - -2.049132 + - -1.397872 + - -4.0e-06 + - - -0.849482 + - -0.696838 + - -2.0e-06 + - - 0.722757 + - -1.451204 + - 0.0 + - - -2.048908 + - 2.480235 + - -2.0e-06 + - - -4.177937 + - 1.235511 + - -6.0e-06 + - - -4.177951 + - -1.235466 + - -7.0e-06 + - - -2.048937 + - -2.480215 + - -4.0e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index da1790e7ea..4544b2e695 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.752399337436245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.835017 + - -0.112366 + - 0.0 + - - 0.608829 + - 0.399888 + - 0.0 + - - -0.608831 + - -0.3999 + - 0.0 + - - -1.835018 + - 0.112353 + - 0.0 + - - 2.713565 + - 0.519337 + - 0.0 + - - 1.997741 + - -1.184552 + - 0.0 + - - 0.477973 + - 1.478637 + - 0.0 + - - -0.477974 + - -1.47865 + - 0.0 + - - -2.713566 + - -0.51935 + - 0.0 + - - -1.997743 + - 1.184539 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index 170775cc8d..bac00393b2 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -51,6 +51,50 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 125.465632409859 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.886172 + - - 0.0 + - 0.0 + - 0.686274 + - - 0.0 + - 0.0 + - -0.686274 + - - 0.0 + - 0.0 + - -1.886172 + - - 0.0 + - 0.0 + - 2.949876 + - - 0.0 + - 0.0 + - -2.949876 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index b36e2e0e0d..b0f15bdff6 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.64501184279248 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.303132 + - 4.7e-05 + - -2.1e-05 + - - 0.678586 + - 1.4e-05 + - -5.0e-06 + - - -0.274888 + - 1.458778 + - 0.06328 + - - -1.874544 + - 0.695201 + - -0.304131 + - - -1.874509 + - -0.695278 + - 0.304175 + - - -0.27483 + - -1.45879 + - -0.063271 + - - -2.657473 + - 1.318899 + - 0.126878 + - - -2.00669 + - 0.653644 + - -1.385495 + - - -2.657421 + - -1.319008 + - -0.126817 + - - -2.006634 + - -0.653727 + - 1.385542 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index 0e28d78744..ebfbdce935 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.163344996987301 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.989256 + - -0.639763 + - 0.198507 + - - -1.014016 + - 0.513917 + - -0.812608 + - - -0.002302 + - 1.35627 + - -0.048279 + - - 1.014217 + - 0.574954 + - 0.774091 + - - 2.065938 + - -0.561174 + - -0.178851 + - - -2.548783 + - 0.277022 + - 0.999878 + - - -0.503058 + - -0.122878 + - -1.536608 + - - -1.69258 + - 1.155709 + - -1.372796 + - - -0.534715 + - 2.034899 + - 0.626668 + - - 0.525546 + - 1.981829 + - -0.773992 + - - 0.524577 + - 0.006948 + - 1.563412 + - - 1.707839 + - 1.266923 + - 1.251883 + - - 1.179083 + - -1.559953 + - -0.278995 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index e73f74d674..a5a2f190d9 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.123925370672616 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.222622 + - 0.602664 + - 0.0 + - - 0.084337 + - 1.284062 + - 0.0 + - - -1.133283 + - 0.757382 + - 0.0 + - - -1.154294 + - -0.569083 + - 0.0 + - - -0.089316 + - -1.360181 + - 0.0 + - - 1.069976 + - -0.715155 + - 0.0 + - - 0.155468 + - 2.367186 + - 0.0 + - - -2.127842 + - -1.049102 + - 0.0 + - - 1.972386 + - -1.318374 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index 3cf38cf1e6..659ea54207 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.064549391627068 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.518314 + - 0.497051 + - 0.27926 + - - -1.230999 + - 0.142819 + - -0.955673 + - - -0.360618 + - -1.074496 + - -0.668454 + - - 0.360321 + - -1.069635 + - 0.675918 + - - 1.230693 + - 0.14973 + - 0.95433 + - - 2.518006 + - 0.495036 + - -0.28313 + - - -3.168042 + - -0.669975 + - 0.172546 + - - -1.700487 + - 0.044857 + - -1.933685 + - - -0.627697 + - 1.051723 + - -0.98935 + - - 0.374867 + - -1.143684 + - -1.474687 + - - -0.976577 + - -1.976166 + - -0.728241 + - - 0.976286 + - -1.970844 + - 0.742221 + - - -0.375164 + - -1.132998 + - 1.48263 + - - 0.627384 + - 1.05885 + - 0.981436 + - - 1.700181 + - 0.058844 + - 1.933025 + - - 3.167743 + - -0.671184 + - -0.167983 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index 361aca653f..e9bcadad8b 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.72542013337158 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.702804 + - 2.0e-06 + - 0.0 + - - 1.362043 + - 1.0e-06 + - 0.0 + - - 0.69312 + - 1.208253 + - 0.0 + - - -0.693122 + - 1.208252 + - 0.0 + - - -1.362043 + - -1.0e-06 + - 0.0 + - - -2.702804 + - -2.0e-06 + - 0.0 + - - -0.69312 + - -1.208253 + - 0.0 + - - 0.693122 + - -1.208252 + - 0.0 + - - 1.253769 + - 2.132911 + - 0.0 + - - -1.253772 + - 2.132909 + - 0.0 + - - -1.253769 + - -2.132911 + - 0.0 + - - 1.253772 + - -2.132909 + - 0.0 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 808513e3ea..0308c01124 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.76987608720944 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.00052 + - -1.377468 + - -0.280946 + - - -1.161702 + - -0.733247 + - 0.195595 + - - -1.162262 + - 0.732363 + - -0.195581 + - - -0.000524 + - 1.377468 + - 0.280946 + - - 1.161699 + - 0.733247 + - -0.195595 + - - 1.162259 + - -0.732363 + - 0.195581 + - - -1.216529 + - -0.820926 + - 1.29005 + - - -2.016335 + - -1.250769 + - -0.241518 + - - -1.217168 + - 0.820001 + - -1.290036 + - - -2.017284 + - 1.249235 + - 0.241542 + - - 1.216525 + - 0.820926 + - -1.29005 + - - 2.016332 + - 1.250769 + - 0.241518 + - - 1.217165 + - -0.82 + - 1.290036 + - - 2.01728 + - -1.249235 + - -0.241542 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index fd66099aa0..c75a818c87 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.79067269957973 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.851013 + - -0.59625 + - -0.011948 + - - 1.919991 + - 0.335762 + - 0.117269 + - - 0.566087 + - 0.294614 + - -0.518404 + - - -0.566086 + - 0.294534 + - 0.518457 + - - -1.919989 + - 0.335792 + - -0.117211 + - - -2.851016 + - -0.596236 + - 0.011855 + - - 2.686041 + - -1.47885 + - -0.620889 + - - 3.8111 + - -0.51149 + - 0.481455 + - - 2.125307 + - 1.203546 + - 0.740582 + - - 0.445417 + - 1.167789 + - -1.169257 + - - 0.477608 + - -0.589411 + - -1.154543 + - - -0.477612 + - -0.589593 + - 1.154454 + - - -0.445411 + - 1.167605 + - 1.169449 + - - -2.125301 + - 1.203677 + - -0.740383 + - - -3.811102 + - -0.511391 + - -0.481536 + - - -2.68605 + - -1.478935 + - 0.620654 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index c51a6c26f6..2b18169855 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.96454390857048 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.43735 + - -1.096732 + - 0.0 + - - -1.113121 + - 0.030378 + - 0.0 + - - -0.354179 + - 1.154948 + - 0.0 + - - 0.867617 + - 0.677522 + - 0.0 + - - 0.833806 + - -0.662098 + - 0.0 + - - -2.191077 + - 0.044305 + - 0.0 + - - 1.782032 + - 1.249193 + - 0.0 + - - 1.592746 + - -1.319272 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index d90c437029..6ea1e5b502 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.45862624181458 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.994427 + - 0.513172 + - 0.0 + - - -0.102569 + - 1.220551 + - 0.0 + - - -1.124095 + - 0.307039 + - 0.0 + - - -0.629994 + - -0.962923 + - 0.0 + - - 0.732828 + - -0.817541 + - 0.0 + - - 1.99959 + - 0.904661 + - 0.0 + - - -2.156625 + - 0.615569 + - 0.0 + - - -1.106603 + - -1.927381 + - 0.0 + - - 1.40992 + - -1.557362 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 5aae014c3a..2118356c93 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.11857634249387 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.999753 + - 0.408417 + - 0.0 + - - -0.080018 + - 1.194253 + - 0.0 + - - -1.09977 + - 0.353271 + - 0.0 + - - -0.670472 + - -0.986666 + - 0.0 + - - 0.699247 + - -0.905645 + - 0.0 + - - 1.910158 + - 0.829409 + - 0.0 + - - -2.107846 + - 0.736295 + - 0.0 + - - -1.271395 + - -1.879182 + - 0.0 + - - 1.463781 + - -1.664275 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index 8e7c3bcd87..941a0b1e21 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.053016740532463 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.935091 + - -1.497255 + - 0.259074 + - - -0.714028 + - -0.126964 + - -0.365318 + - - -1.909036 + - 0.790805 + - -0.139979 + - - 0.755958 + - 0.724106 + - 0.292632 + - - 2.07256 + - -0.36644 + - -0.27217 + - - -0.093204 + - -2.16703 + - 0.081489 + - - -1.078156 + - -1.407082 + - 1.337602 + - - -1.825438 + - -1.965267 + - -0.169062 + - - -0.553833 + - -0.240839 + - -1.441176 + - - -2.073837 + - 0.956332 + - 0.927198 + - - -1.763212 + - 1.759864 + - -0.618089 + - - -2.811564 + - 0.335359 + - -0.552336 + - - 3.013698 + - 0.133962 + - -0.048112 + - - 2.059046 + - -1.32642 + - 0.242771 + - - 2.010786 + - -0.524469 + - -1.349625 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index ce3b0065e2..a84281f0c6 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.72876864978671 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.073638 + - -0.108164 + - 0.021496 + - - -0.509694 + - 0.994874 + - -0.286801 + - - -1.736713 + - 0.38182 + - 0.353029 + - - -2.104807 + - -0.846914 + - -0.214407 + - - -0.617489 + - 1.064479 + - -1.366043 + - - -0.285614 + - 1.971767 + - 0.134653 + - - -2.574366 + - 1.062738 + - 0.181095 + - - -1.588778 + - 0.300285 + - 1.436442 + - - -1.382022 + - -1.466632 + - -0.083621 + isotopes: + - 79 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Br + - C + - C + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index 0af662a012..5cc45242c4 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.159044610426015 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.221974 + - 1.54899 + - 0.013685 + - - 0.241785 + - 0.43231 + - 0.345254 + - - 0.96611 + - -1.212106 + - 0.007807 + - - -1.110467 + - 0.640732 + - -0.336142 + - - -2.206487 + - -0.311152 + - 0.117316 + - - 2.175693 + - 1.401678 + - 0.519116 + - - 1.410407 + - 1.587531 + - -1.062101 + - - 0.812222 + - 2.51606 + - 0.315977 + - - 0.086699 + - 0.405218 + - 1.428035 + - - 1.176088 + - -1.014794 + - -1.301946 + - - -0.971967 + - 0.566056 + - -1.419699 + - - -1.421479 + - 1.67199 + - -0.138329 + - - -2.379817 + - -0.221619 + - 1.19249 + - - -1.939292 + - -1.34701 + - -0.093448 + - - -3.146044 + - -0.090353 + - -0.391072 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index b83b428b2a..564c265c20 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.65301709724284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.056553 + - -0.000414 + - -0.000267 + - - 0.599296 + - -0.000156 + - -0.000272 + - - -0.599203 + - 8.1e-05 + - -0.000242 + - - -2.05646 + - 0.000415 + - -0.000174 + - - 2.44604 + - 0.8741 + - -0.524221 + - - 2.445744 + - -0.891539 + - -0.495669 + - - 2.445866 + - 0.016005 + - 1.019123 + - - -2.445612 + - 0.863886 + - -0.542375 + - - -2.445723 + - 0.038412 + - 1.018661 + - - -2.44604 + - -0.900764 + - -0.476725 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index a2e9f27668..5bd0a845ed 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -51,6 +51,50 @@ calculated_data: - C - C - N + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.5853072523437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 3.122674 + - - 0.0 + - 0.0 + - 1.972253 + - - 0.0 + - 0.0 + - 0.600231 + - - 0.0 + - 0.0 + - -0.600231 + - - 0.0 + - 0.0 + - -1.972253 + - - 0.0 + - 0.0 + - -3.122674 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 66dbcf93e4..f9f98ae497 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.08769952680767 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.337888 + - 1.445407 + - -0.009301 + - - 0.272468 + - 0.432745 + - 0.357174 + - - 0.870852 + - -1.227618 + - -0.059208 + - - -1.059456 + - 0.69821 + - -0.325158 + - - -2.192933 + - -0.214287 + - 0.117243 + - - 1.50576 + - 1.454296 + - -1.087308 + - - 2.2818 + - 1.22169 + - 0.485948 + - - 1.013042 + - 2.442362 + - 0.29783 + - - 0.135301 + - 0.403013 + - 1.438551 + - - -0.917608 + - 0.633586 + - -1.407365 + - - -1.320543 + - 1.73875 + - -0.10527 + - - -2.351323 + - -0.146982 + - 1.196056 + - - -3.125202 + - 0.063849 + - -0.375613 + - - -1.97796 + - -1.254746 + - -0.126631 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index bf7ea0f342..38c084800b 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.255112082179735 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.415246 + - -0.27413 + - -0.066374 + - - 0.098926 + - 0.897597 + - 0.285147 + - - -1.204467 + - 0.443183 + - -0.335978 + - - -1.683632 + - -0.757892 + - 0.208452 + - - 0.413886 + - 1.85813 + - -0.117717 + - - 0.017459 + - 0.955517 + - 1.368263 + - - -1.960338 + - 1.203402 + - -0.125173 + - - -1.088542 + - 0.376058 + - -1.424447 + - - -1.021246 + - -1.4375 + - 0.058966 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index 258de1393b..489cae2582 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -64,6 +64,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.2909136709420537 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.229746 + - -0.273661 + - 0.01459 + - - -0.010321 + - 0.533225 + - -0.026015 + - - -1.187642 + - -0.252098 + - -0.051199 + - - 1.269939 + - -1.214851 + - -0.518552 + - - 2.141441 + - 0.130953 + - 0.432729 + - - -0.050959 + - 1.13652 + - -0.942833 + - - -0.02739 + - 1.245524 + - 0.810539 + - - -1.155393 + - -0.856014 + - 0.692927 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index b699367a63..34e5c37bc4 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.97596673637478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.622955 + - -1.444424 + - -0.102404 + - - -0.418041 + - 0.006054 + - 0.31652 + - - 0.690845 + - 0.598639 + - -0.334095 + - - 1.941368 + - 0.122141 + - 0.078978 + - - -1.622822 + - 0.864679 + - -0.014429 + - - -0.760105 + - -1.504563 + - -1.184096 + - - 0.224424 + - -2.07259 + - 0.174657 + - - -1.510314 + - -1.854435 + - 0.382873 + - - -0.241982 + - 0.03886 + - 1.403033 + - - 2.046771 + - 0.167397 + - 1.171565 + - - 2.696571 + - 0.764679 + - -0.372257 + - - 2.126299 + - -0.909094 + - -0.244263 + - - -2.512064 + - 0.490409 + - 0.49497 + - - -1.80836 + - 0.851965 + - -1.090241 + - - -1.450953 + - 1.896261 + - 0.292615 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index 74c0987282..f9c8b3e0db 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.067909918535516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.980518 + - -1.345909 + - 0.078105 + - - 1.442887 + - -0.057441 + - -0.531761 + - - 0.556372 + - 0.769898 + - 0.400897 + - - 0.126828 + - 2.070682 + - -0.268493 + - - -0.641657 + - -0.009051 + - 0.953598 + - - -1.832854 + - -0.642042 + - -0.268836 + - - 1.18362 + - -2.061815 + - 0.291797 + - - 2.506047 + - -1.148378 + - 1.015695 + - - 2.681865 + - -1.834628 + - -0.599518 + - - 0.884874 + - -0.282266 + - -1.446058 + - - 2.283005 + - 0.570575 + - -0.840636 + - - 1.159473 + - 1.025754 + - 1.281864 + - - -0.449127 + - 2.697435 + - 0.415789 + - - -0.494433 + - 1.86871 + - -1.14328 + - - 0.997016 + - 2.642385 + - -0.596051 + - - -1.238195 + - 0.644994 + - 1.591898 + - - -0.315544 + - -0.841516 + - 1.575651 + - - -1.068352 + - -1.625487 + - -0.760114 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 92c4e40c55..4ff802d31d 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.54942654933296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.721081 + - -0.783273 + - 0.00653 + - - -0.46028 + - 0.001863 + - -0.340456 + - - -0.585019 + - 1.455689 + - 0.101731 + - - 0.769951 + - -0.680709 + - 0.272335 + - - 2.071482 + - -0.118568 + - -0.049989 + - - -1.650094 + - -1.819684 + - -0.330457 + - - -2.604798 + - -0.339116 + - -0.455286 + - - -1.882363 + - -0.794646 + - 1.088367 + - - -0.334921 + - -0.015041 + - -1.430384 + - - -1.462611 + - 1.92826 + - -0.343348 + - - -0.68823 + - 1.518958 + - 1.189331 + - - 0.286426 + - 2.045243 + - -0.18942 + - - 0.775159 + - -1.731193 + - -0.032978 + - - 0.665544 + - -0.681406 + - 1.362842 + - - 2.164877 + - 0.820853 + - 0.310505 + - - 2.205489 + - -0.072134 + - -1.051737 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index 79c1642410..7ac55e643f 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.14422895534451 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.999023 + - -1.45931 + - -0.096107 + - - -0.877957 + - -0.002135 + - 0.333863 + - - -2.160569 + - 0.765232 + - 0.018336 + - - 0.307085 + - 0.699907 + - -0.329231 + - - 1.956511 + - 0.082329 + - 0.115049 + - - -1.872243 + - -1.926438 + - 0.362354 + - - -1.112981 + - -1.53374 + - -1.181965 + - - -0.122748 + - -2.038971 + - 0.196807 + - - -0.714167 + 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ScalarQuantity + units: kcal/mol + value: -62.531788888969004 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.693638 + - 0.798836 + - 0.008156 + - - -0.446318 + - -0.007598 + - -0.338327 + - - -0.569893 + - -1.452933 + - 0.131232 + - - 0.784621 + - 0.661849 + - 0.250107 + - - 1.941915 + - -0.023356 + - -0.189461 + - - -1.6265 + - 1.824264 + - -0.361662 + - - -2.583214 + - 0.342516 + - -0.428898 + - - -1.842145 + - 0.840211 + - 1.091058 + - - -0.31992 + - -0.005685 + - -1.425952 + - - 0.326839 + - -2.021834 + - -0.111987 + - - -0.71434 + - -1.492244 + - 1.215212 + - - -1.426467 + - -1.94158 + - -0.337233 + - - 0.71377 + - 0.644396 + - 1.347584 + - - 0.814556 + - 1.712724 + - -0.066507 + - - 2.71105 + - 0.371344 + - 0.220753 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 52483f5204..2f8535a517 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.047600881248496 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.460605 + - -1.520632 + - -0.190204 + - - -0.429626 + - -0.008256 + - 0.030019 + - - -0.491802 + - 0.234789 + - 1.470766 + - - -1.647854 + - 0.635469 + - -0.622054 + - - 0.845646 + - 0.589117 + - -0.598097 + - - 2.052195 + - 0.055009 + - 0.022313 + - - -1.393472 + - -1.933072 + - 0.19441 + - - 0.358243 + - -2.00855 + - 0.342764 + - - 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b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.650668621785247 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.796954 + - 0.924545 + - 1.260793 + - - 0.663707 + - 0.082714 + - -0.005795 + - - -0.918097 + - -0.853904 + - -0.013079 + - - -2.168886 + - 0.440288 + - 0.012488 + - - 1.743793 + - -0.99912 + - -0.027329 + - - 0.785636 + - 0.963163 + - -1.247013 + - - 1.775385 + - 1.412736 + - 1.279784 + - - 0.040081 + - 1.709267 + - 1.304463 + - - 0.702792 + - 0.3052 + - 2.153366 + - - -3.130289 + - -0.072144 + - 0.008936 + - - -2.116163 + - 1.076547 + - -0.870344 + - - -2.108113 + - 1.049077 + - 0.913977 + - - 2.731009 + - -0.531051 + - -0.024576 + - - 1.671165 + - -1.64646 + - 0.848313 + - - 1.663176 + - -1.619201 + - -0.921797 + - - 0.028508 + - 1.748753 + - -1.259667 + - - 1.763923 + - 1.451843 + - -1.259793 + - - 0.683334 + - 0.371582 + - -2.157346 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index 16080d7490..f6bf186f82 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.369028498344104 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.123185 + - -0.842627 + - -1.452633 + - - -0.244402 + - -0.386814 + - 0.001403 + - - -0.9461 + - 1.31603 + - -0.071772 + - - -1.20877 + - -1.303213 + - 0.751164 + - - 1.118917 + - -0.395893 + - 0.711952 + - - 2.238952 + - 0.387392 + - 0.043414 + - - 0.478893 + - -0.15524 + - -2.047309 + - - 0.35136 + - -1.826426 + - -1.486981 + - - -1.106862 + - -0.922327 + - -1.917462 + - - -1.071988 + - 1.49082 + - 1.250991 + - - -0.834505 + - -2.330949 + - 0.736042 + - - -2.198281 + - -1.288475 + - 0.29412 + - - -1.309789 + - -0.999015 + - 1.794958 + - - 1.421854 + - -1.444684 + - 0.809977 + - - 0.973071 + - -0.026299 + - 1.731267 + - - 1.947582 + - 1.425691 + - -0.120298 + - - 2.513797 + - -0.044479 + - -0.920165 + - - 3.13103 + - 0.379884 + - 0.671203 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index 2db1cd9722..a46d868bda 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.589212984232034 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.253038 + - -0.802473 + - 0.334829 + - - 4.2e-05 + - -0.004688 + - -0.018191 + - - 0.001234 + - 0.195827 + - -1.471382 + - - 0.003816 + - 1.321983 + - 0.751822 + - - 1.247916 + - -0.81016 + - 0.335818 + - - -1.264724 + - -1.748581 + - -0.207464 + - - -2.154972 + - -0.245302 + - 0.067446 + - - -1.293715 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LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.729766990913014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.836574 + - 0.722667 + - 1.253044 + - - 0.341434 + - 0.005156 + - 0.000111 + - - -1.498308 + - -0.074501 + - 0.000201 + - - 0.836637 + - 0.718402 + - -1.255229 + - - 0.812003 + - -1.448873 + - 0.002595 + - - 0.491053 + - 1.757903 + - 1.276479 + - - 0.482345 + - 0.224667 + - 2.155834 + - - 1.930322 + - 0.732812 + - 1.268671 + - - -1.715183 + - 1.247932 + - -0.002051 + - - 0.482454 + - 0.217335 + - -2.156338 + - - 0.491115 + - 1.753552 + - -1.282202 + - - 1.930385 + - 0.728496 + - -1.270835 + - - 0.45832 + - -1.978087 + - 0.889006 + - - 1.904016 + - -1.47761 + - 0.002671 + - - 0.458365 + - -1.981098 + - -0.882029 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index 4d71d41057..f5eb47d908 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.95967424743486 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.994768 + - 0.036973 + - 0.000136 + - - 0.550648 + - 0.01631 + - -5.7e-05 + - - -0.189039 + - 1.104916 + - 0.001064 + - - -1.405654 + - 0.593059 + - 0.000359 + - - -1.397013 + - -0.750263 + - -0.001127 + - - -0.143364 + - -1.097984 + - -0.001369 + - - 2.351096 + - 0.551068 + - 0.8906 + - - 2.351302 + - 0.5531 + - -0.889069 + - - 2.334032 + - -0.994774 + - -0.001002 + - - -2.301116 + - 1.190361 + - 0.000917 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index a67d49c9cc..152c4aa05b 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.4174607086558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.369731 + - -1.165481 + - 0.358891 + - - 0.609775 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a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.951340846567414 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.085737 + - 1.263166 + - -0.111863 + - - 0.399442 + - -1.9e-05 + - 0.389015 + - - 1.085683 + - -1.263256 + - -0.111805 + - - -1.388817 + - 1.0e-05 + - 0.016611 + - - 0.601601 + - 2.158364 + - 0.276855 + - - 1.057278 + - 1.308142 + - -1.203326 + - - 2.134504 + - 1.271968 + - 0.196039 + - - 0.411464 + - 6.0e-06 + - 1.481945 + - - 0.601509 + - -2.158416 + - 0.276954 + - - 1.057223 + - -1.30828 + - -1.203266 + - - 2.13445 + - -1.272089 + - 0.196098 + - - -1.26605 + - -2.5e-05 + - -1.318739 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index 3d7f8e01d1..b1708277bc 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.7802065068974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.179919 + - -0.791829 + - 0.102435 + - - 0.002486 + - 0.044955 + - -0.361834 + - - -0.065112 + - 1.364492 + - 0.160577 + - - 1.328222 + - -0.533256 + - 0.089168 + - - -1.192882 + - -0.852613 + - 1.192587 + - - -2.125042 + - -0.35393 + - -0.229005 + - - -1.122776 + - -1.803889 + - -0.302983 + - - -0.005713 + - 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-4.0e-05 + - - -0.114347 + - 3.1e-05 + - -9.1e-05 + - - -1.331561 + - 6.2e-05 + - -0.000137 + - - 1.802591 + - 0.930496 + - -1.9e-05 + - - 1.802543 + - -0.930534 + - -1.9e-05 + - - -2.394873 + - 9.0e-05 + - -0.000177 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index c8a48694ad..8b949ef9f1 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.07102167259705 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.806117 + - 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class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 5d02add0b6..d921ce349f 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.728471546319305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.054581 + - -1.25561 + - 0.214206 + - - -1.372688 + - -0.576043 + - -0.171918 + - - -1.169143 + - 0.898281 + - 0.048466 + - - 0.101187 + - 1.277315 + - 0.086002 + - - 1.269186 + - -0.025542 + - -0.052686 + - - 0.155946 + - -2.144598 + - -0.37614 + - - -0.052345 + - -1.524752 + - 1.271082 + - - -2.19947 + - -0.979419 + - 0.415239 + - - -1.60951 + - -0.75639 + - -1.22713 + - - -1.996076 + - 1.593803 + - 0.096965 + - - 0.460266 + - 2.29315 + - 0.168751 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index b6e276fcac..29bbbd65cf 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -135,6 +135,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.05712907857268 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.975389 + - -1.201263 + - 0.838469 + - - -0.702244 + - -0.319668 + - -0.37875 + - - -1.805226 + - 0.724993 + - 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0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index f3aa41dc0e..b8c19f698e 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.157761505890555 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.004047 + - -1.340756 + - 0.000136 + - - -1.240131 + - -1.8e-05 + - 0.000268 + - - -0.004086 + - 1.340756 + - 0.000135 + - - 1.329275 + - 0.660843 + - -9.0e-06 + - - 1.329295 + - -0.660804 + - -8.0e-06 + - - -0.134414 + - -1.97033 + - -0.882518 + - - -0.134223 + - -1.970329 + - 0.88282 + - - -0.134281 + - 1.970326 + - 0.882818 + - - -0.134471 + - 1.970325 + - -0.88252 + - - 2.235653 + - 1.254168 + - -0.000107 + - - 2.23569 + - -1.254102 + - -0.000105 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 9f7eb2cd2c..932fae8309 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.950593803917602 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.434029 + - 1.174972 + - 0.171054 + - - 0.978893 + - 0.988231 + - 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a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index 411004cc84..5ae549b0db 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.22992438874219 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.397179 + - -1.423351 + - -0.313309 + - - -1.155896 + - -0.040939 + - 0.286912 + - - -2.47913 + - 0.676063 + - 0.53872 + - - -0.251499 + - 0.825675 + - -0.591355 + - - 1.115546 + - 0.242846 + - -0.927385 + - - 2.21145 + - -0.053992 + - 0.493266 + - - -2.082113 + - -2.001755 + - 0.309427 + - - -0.474733 + - -2.000017 + - -0.406948 + - - -1.841795 + - -1.340781 + - -1.30947 + - - -0.659436 + - -0.168751 + - 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LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.94715714491738 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.168574 + - 1.611005 + - 0.424493 + - - 0.447326 + - 0.279239 + - 0.5869 + - - 1.344904 + - -1.066324 + - -0.268178 + - - -1.054046 + - 0.354961 + - 0.250441 + - - -1.337632 + - 0.644681 + - -1.220057 + - - -1.804213 + - -0.889988 + - 0.710889 + - - 1.208819 + - 1.918677 + - -0.621942 + - - 0.649579 + - 2.393187 + - 0.984487 + - - 2.192483 + - 1.543753 + - 0.790457 + - - 0.526664 + - -0.024677 + - 1.634443 + - - 1.41917 + - -0.476863 + - -1.469126 + - - -1.430043 + - 1.203981 + - 0.834562 + - - -1.023215 + - -0.192021 + - -1.847833 + - - -2.408033 + - 0.788241 + - -1.376134 + - - -0.831101 + - 1.545974 + - -1.569228 + - - -2.876695 + - -0.776722 + - 0.542537 + - - -1.649264 + - -1.076339 + - 1.776022 + - - -1.465918 + - -1.770652 + - 0.161497 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index c192193ad1..8cebf9396d 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.4014631717653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.943946 + - -0.506915 + - 0.450166 + - - 0.74766 + - 0.255989 + - -0.065736 + - - 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31d156cafc..3fa0b0e324 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.56929137765503 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.577819 + - -0.022453 + - 4.8e-05 + - - 1.261898 + - 0.738299 + - 1.0e-05 + - - 0.0 + - -0.088049 + - 1.3e-05 + - - -1.261897 + - 0.7383 + - -2.4e-05 + - - -2.577818 + - -0.022452 + - -2.3e-05 + - - 0.0 + - -1.415348 + - 4.6e-05 + - - 2.670578 + - -0.657708 + - -0.882678 + - - 3.418045 + - 0.673087 + - 4.2e-05 + - - 2.670553 + - -0.657661 + - 0.882812 + - - 1.227225 + - 1.404771 + - 0.86944 + - - 1.227249 + - 1.404725 + - -0.869457 + - - -1.227224 + - 1.404728 + - -0.869488 + - - -1.227247 + - 1.404769 + - 0.86941 + - - -2.670553 + - 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ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.120661 + - 0.025673 + - -3.0e-06 + - - 0.631509 + - 0.025421 + - -0.00013 + - - -0.030939 + - -1.097295 + - -0.000906 + - - -1.365787 + - -0.760062 + - -0.000802 + - - -1.475108 + - 0.566454 + - 3.9e-05 + - - -0.25481 + - 1.139427 + - 0.000509 + - - 2.504769 + - 0.541675 + - -0.881234 + - - 2.504618 + - 0.540524 + - 0.881967 + - - 2.494135 + - -0.996558 + - -0.000638 + - - -2.478024 + - 0.960898 + - 0.000207 + - - -0.010271 + - 2.187062 + - 0.0012 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index 67b8c600b5..4e189125cd 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.295538241495407 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.48676 + - -1.229358 + - 0.296937 + - - -0.882943 + - -1.008343 + - -0.320674 + - - -1.433226 + - 0.346045 + - 0.120939 + - - -0.339765 + - 1.372884 + - 0.059269 + - - 0.938193 + - 1.033667 + - -0.074393 + - - 1.418094 + - -0.231442 + - -0.099762 + - - 0.411437 + - -1.216685 + - 1.391206 + - - 0.922179 + - -2.179282 + - -0.00991 + - - -0.7854 + - -1.034338 + - -1.408782 + - - -1.547764 + - -1.823796 + - -0.030567 + - - -2.263439 + - 0.644263 + - -0.523782 + - - -1.842671 + - 0.278199 + - 1.134362 + - - -0.588081 + - 2.425202 + - 0.084632 + - - 1.734122 + - 1.759079 + - -0.184432 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index 35dc1ac9de..c1412efb73 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.657142492853815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.208782 + - -0.187739 + - 0.0 + - - 1.044869 + - -0.006739 + - 0.0 + - - 0.053054 + - 1.148828 + - 0.0 + - - 0.042278 + - -0.959871 + - 0.0 + - - -0.948879 + - 0.029271 + - 0.0 + - - -2.248602 + - -0.155877 + - 0.0 + - - 0.087187 + - 1.7689 + - -0.893828 + - - 0.087187 + - 1.7689 + - 0.893828 + - - -2.912295 + - 0.69593 + - 0.0 + - - -2.669803 + - -1.151155 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index 1e70c4a08f..ef36f57941 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.98487430986951 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.42969 + - -0.166134 + - -7.5e-05 + - - 0.942766 + - -0.035405 + - -1.3e-05 + - - 0.045955 + - -1.058278 + - 0.000277 + - - -1.549462 + - -0.447252 + - 0.000239 + - - -0.911685 + - 1.14381 + - -0.000165 + - - 0.379535 + - 1.216855 + - -0.000264 + - - 2.73347 + - -1.212246 + - 0.000148 + - - 2.852944 + - 0.321398 + - 0.87958 + - - 2.852834 + - 0.320991 + - -0.88001 + - - 0.247219 + - -2.116856 + - 0.000506 + - - -1.56185 + - 2.007335 + - -0.000321 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 78f8ba5bd8..bb68f66642 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -69,6 +69,65 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 82.07309762797458 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.21934 + - -0.148485 + - 0.0 + - - 2.076485 + - -0.042811 + - 0.0 + - - 0.649027 + - 0.046375 + - 0.0 + - - -0.177953 + - -1.038153 + - 0.0 + - - -1.793199 + - -0.513228 + - 0.0 + - - -1.24862 + - 1.117063 + - 0.0 + - - 0.034152 + - 1.269628 + - 0.0 + - - 0.096879 + - -2.079719 + - 0.0 + - - -1.94865 + - 1.940214 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index a87929f622..50f2154754 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.307323084852577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.147334 + - 0.006828 + - -0.003303 + - - 0.666099 + - 0.10626 + - -0.001268 + - - -0.017914 + - 1.168 + - 0.030174 + - - -1.423318 + - 0.767772 + - 0.017243 + - - -1.388133 + - -0.773083 + - -0.028965 + - - 0.012884 + - -1.081702 + - -0.037362 + - - 2.484595 + - -0.515526 + - -0.899685 + - - 2.579888 + - 1.002798 + - 0.026882 + - - 2.483466 + - -0.568384 + - 0.860552 + - - -1.925227 + - 1.147559 + - 0.908859 + - - -1.924067 + - 1.200351 + - -0.850661 + - - -1.836807 + - -1.191454 + - -0.930192 + - - -1.837898 + - -1.24471 + - 0.84501 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index 563f1080c5..bfe17fda54 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.848582608778518 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.093855 + - 0.013541 + - 0.000126 + - - 0.61441 + - 0.107907 + - 0.000199 + - - -0.254938 + - 1.146393 + - -0.000852 + - - -1.52201 + - 0.514109 + - 5.0e-06 + - - -1.419103 + - -0.781928 + - 0.001435 + - - -0.066704 + - -1.042387 + - 0.001562 + - - 2.444834 + - -0.524845 + - -0.881507 + - - 2.445049 + - -0.522845 + - 0.882892 + - - 2.530507 + - 1.010219 + - -0.001056 + - - -0.028041 + - 2.197663 + - -0.002049 + - - -2.504393 + - 0.960846 + - -0.000374 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index a320daff48..d8aab098fd 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.23324471574959 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.162091 + - -0.148596 + - 3.3e-05 + - - -0.234454 + - 0.395556 + - 5.0e-06 + - - -1.228722 + - -0.274831 + - -0.000732 + - - 1.69577 + - 0.224407 + - 0.878148 + - - 1.696274 + - 0.225605 + - -0.877265 + - - 1.154481 + - -1.236633 + - -0.000712 + - - -0.307982 + - 1.50384 + - 0.000734 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index b92c41b8b4..8e6d12eb9e 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.644099666328142 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.828241 + - -0.094066 + - 5.0e-06 + - - 0.415077 + - 0.373998 + - 9.1e-05 + - - -0.532793 + - -0.462479 + - -0.000118 + - - -1.771995 + - 0.16358 + - 7.0e-06 + - - 2.355365 + - 0.282936 + - 0.879515 + - - 2.355393 + - 0.283345 + - -0.879312 + - - 1.869706 + - -1.181972 + - -0.000247 + - - 0.200245 + - 1.443282 + - 0.000337 + - - -2.387169 + - -0.571683 + - -0.000175 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index ca06725401..4ed625632d 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -63,6 +63,60 @@ calculated_data: - H - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -97.7023598550839 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.387826 + - -0.122781 + - 0.000492 + - - -0.09087 + - 0.124925 + - -0.002328 + - - -0.624747 + - 1.198834 + - -0.013104 + - - 1.915937 + - 0.825878 + - -0.00878 + - - 1.662667 + - -0.697195 + - 0.885627 + - - 1.6631 + - -0.714622 + - -0.87295 + - - -0.788823 + - -1.02642 + - 0.008912 + - - -1.72374 + - -0.787331 + - 0.006311 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 9e2d582c2d..0a8d667f96 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.68841404935003 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.263275 + - -0.621573 + - 0.215385 + - - -0.009202 + - 0.181854 + - 0.084532 + - - -0.026428 + - 1.375763 + - 0.242738 + - - -1.258871 + - -0.595527 + - -0.255796 + - - 2.096164 + - 0.032954 + - 0.460658 + - - 1.147904 + - -1.381 + - 0.992279 + - - 1.469888 + - -1.149661 + - -0.718446 + - - -1.124935 + - -1.122868 + - -1.203201 + - - -2.110898 + - 0.076402 + - -0.325299 + - - -1.44692 + - -1.354199 + - 0.507525 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 82ac0d00ff..9a491843c5 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -70,6 +70,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.866557787493687 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.350294 + - -0.357463 + - -5.0e-05 + - - -0.083993 + - 0.122392 + - -0.000736 + - - -0.36015 + - 1.316116 + - -0.002585 + - - -1.127629 + - -0.864456 + - 0.000844 + - - 2.022129 + - 0.497449 + - -0.001398 + - - 1.545389 + - -0.975697 + - -0.879016 + - - 1.545458 + - -0.972976 + - 0.880809 + - - -2.156659 + - -0.531893 + - 0.000368 + - - -0.910191 + - -1.924898 + - 0.002485 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index 2ef96fb9d8..2c89a75e57 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.30752583953639 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.315277 + - -0.99208 + - -0.000134 + - - 0.469246 + - 0.241562 + - 0.000481 + - - 0.828275 + - 1.362648 + - 0.002972 + - - -1.290526 + - -0.145964 + - -0.003187 + - - 1.08277 + - -1.590205 + - -0.881205 + - - 2.365142 + - -0.708078 + - 0.002173 + - - 1.079708 + - -1.593188 + - 0.878089 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 32e03f83a7..a7af7b6520 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.495099374827091 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163009 + - -0.099256 + - -1.2e-05 + - - -0.247042 + - 0.430243 + - -3.9e-05 + - - -1.256469 + - -0.170179 + - 5.1e-05 + - - 1.677784 + - 0.289765 + - -0.878744 + - - 1.17451 + - -1.191423 + - 0.000109 + - - 1.677822 + - 0.28996 + - 0.878612 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index f3577f9e27..0926677895 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -39,6 +39,40 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.72602590445315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.59732 + - - 0.0 + - 0.0 + - -0.59732 + - - 0.0 + - 0.0 + - 1.661335 + - - 0.0 + - 0.0 + - -1.661335 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index d8d9c22fff..e92a32e178 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -171,6 +171,150 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.13809386220876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.444678 + - 1.021364 + - - 0.0 + - -0.000118 + - 1.535334 + - - 1.250954 + - 0.722316 + - 1.02147 + - - 1.253702 + - 0.723868 + - -0.511824 + - - 1.251102 + - -0.722254 + - -1.021359 + - - 0.0 + - -1.447649 + - -0.511936 + - - -1.251102 + - -0.722254 + - -1.021359 + - - -1.253702 + - 0.723868 + - -0.511824 + - - -1.250954 + - 0.722316 + - 1.02147 + - - 0.0 + - 1.444527 + - -1.021527 + - - -0.880278 + - -1.975423 + - 1.396664 + - - 0.880278 + - -1.975423 + - 1.396664 + - - 0.0 + - -0.000172 + - 2.628264 + - - 2.150814 + - 0.225507 + - 1.396798 + - - 1.270306 + - 1.750026 + - 1.396793 + - - 2.146074 + - 1.239091 + - -0.8761 + - - 1.270862 + - -0.733567 + - -2.115397 + - - 2.15081 + - -1.241749 + - -0.677741 + - - 0.0 + - -2.478031 + - -0.876341 + - - -1.270862 + - -0.733567 + - -2.115397 + - - -2.15081 + - -1.241749 + - -0.677741 + - - -2.146074 + - 1.239091 + - -0.8761 + - - -2.150814 + - 0.225507 + - 1.396798 + - - -1.270306 + - 1.750026 + - 1.396793 + - - 0.0 + - 1.466942 + - -2.115571 + - - 0.0 + - 2.483545 + - -0.678195 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 4d1084ae91..5e45cecfbf 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.63006492108649 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.0e-06 + - 0.0 + - 1.298668 + - - -2.0e-06 + - -1.0e-06 + - 0.0 + - - 0.0 + - -2.0e-06 + - -1.298668 + - - 0.928429 + - 2.0e-06 + - 1.857091 + - - -0.928436 + - -1.0e-06 + - 1.85709 + - - 2.0e-06 + - -0.928435 + - -1.85709 + - - -1.0e-06 + - 0.92843 + - -1.857091 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index 63ade14779..7dfcd30e0a 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -64,6 +64,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.34276335624292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.220323 + - 0.0 + - 0.196892 + - - 0.0 + - 0.0 + - -0.442433 + - - -1.220323 + - 0.0 + - 0.196892 + - - 1.281931 + - 0.0 + - 1.278541 + - - 2.147951 + - 0.0 + - -0.358379 + - - 0.0 + - 0.0 + - -1.528759 + - - -2.147951 + - 0.0 + - -0.358379 + - - -1.281931 + - 0.0 + - 1.278541 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index 43c01128dd..a43b79c5a1 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -34,6 +34,35 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.01036407380234 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.140766 + - - -0.80499 + - 0.0 + - -0.494214 + - - 0.80499 + - 0.0 + - -0.494214 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index cc18ab60bf..9af411fa8f 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.10591877124807 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.724855 + - 0.087663 + - 0.0 + - - 0.651629 + - -0.091584 + - 0.0 + - - -1.240459 + - -0.105838 + - 0.929964 + - - -1.240459 + - -0.105838 + - -0.929964 + - - 1.130602 + - 0.206905 + - -0.833553 + - - 1.130602 + - 0.206905 + - 0.833553 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index 9c3302a9f6..c1e3ea8633 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 176.38959257144654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.670909 + - - 0.0 + - 0.0 + - -0.597604 + - - 0.942565 + - 0.0 + - 1.208229 + - - -0.942565 + - 0.0 + - 1.208229 + - - -0.864236 + - 0.0 + - -1.131884 + - - 0.864236 + - 0.0 + - -1.131884 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 7799b22d99..1b6316df26 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -39,6 +39,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.73772638615033 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.0e-06 + - -3.2e-05 + - -0.106875 + - - 0.171968 + - -0.926007 + - 0.2613 + - - 0.715951 + - 0.61181 + - 0.261402 + - - -0.887835 + - 0.314045 + - 0.261435 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index fb5f8c2366..7dc1335339 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 146.023680701575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.4e-05 + - 4.4e-05 + - -4.0e-05 + - - 0.768439 + - -0.674175 + - -0.012019 + - - 0.325115 + - 0.880147 + - 0.406094 + - - -0.323776 + - 0.164783 + - -0.955695 + - - -0.76982 + - -0.370555 + - 0.561454 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index 32a3f04720..a3a7344f34 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.045792837997265 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.321333 + - -1.4e-05 + - 0.066554 + - - -0.932133 + - -1.2e-05 + - 0.006427 + - - -0.219545 + - -1.199841 + - 0.003866 + - - 1.164475 + - -1.194361 + - -0.003511 + - - 1.869732 + - -6.0e-06 + - -0.007259 + - - 1.16447 + - 1.194346 + - -0.00353 + - - -0.219551 + - 1.199821 + - 0.003846 + - - -2.767691 + - 0.835488 + - -0.271092 + - - -2.767687 + - -0.835524 + - -0.271078 + - - -0.758061 + - -2.140778 + - 0.011714 + - - 1.697029 + - -2.137527 + - -0.006577 + - - 2.951475 + - -4.0e-06 + - -0.013358 + - - 1.69702 + - 2.137514 + - -0.006611 + - - -0.75807 + - 2.140755 + - 0.01168 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index dc8b764913..9d22bd710e 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.434615766269848 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.747387 + - -0.322725 + - 0.000235 + - - 1.747267 + - 0.666695 + - 0.000182 + - - 0.451881 + - 0.27139 + - 0.000124 + - - 0.035594 + - -1.055168 + - 0.000113 + - - -1.324146 + - -1.345558 + - 5.1e-05 + - - -2.267796 + - -0.335436 + - 1.0e-06 + - - -1.842055 + - 0.988426 + - 1.2e-05 + - - -0.496005 + - 1.293823 + - 7.3e-05 + - - 3.697738 + - 0.206214 + - 0.000274 + - - 2.687857 + - -0.954259 + - 0.892408 + - - 2.687938 + - -0.954273 + - -0.891934 + - - 0.751097 + - -1.864909 + - 0.000152 + - - -1.63942 + - -2.381634 + - 4.3e-05 + - - -3.323625 + - -0.571449 + - -4.7e-05 + - - -2.568615 + - 1.791427 + - -2.7e-05 + - - -0.151137 + - 2.319566 + - 8.3e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index 5adcca0747..dd9b646877 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -33,6 +33,35 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.96393371939358 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.15209 + - - -0.794057 + - 0.0 + - -0.50668 + - - 0.794057 + - 0.0 + - -0.50668 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index c3d19fab94..364a84564e 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.570172451624751 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.204097 + - 0.243033 + - 0.0 + - - 1.32434 + - 1.319947 + - 0.0 + - - -0.039656 + - 1.098022 + - 1.0e-06 + - - -0.529248 + - -0.205939 + - 1.0e-06 + - - 0.353579 + - -1.279455 + - 0.0 + - - 1.721351 + - -1.056669 + - 0.0 + - - -1.986485 + - -0.463712 + - 0.0 + - - -2.834831 + - 0.388275 + - -4.0e-06 + - - 3.272264 + - 0.420743 + - -1.0e-06 + - - 1.709069 + - 2.331698 + - 1.0e-06 + - - -0.744277 + - 1.919939 + - 1.0e-06 + - - -0.035209 + - -2.291946 + - 0.0 + - - 2.409049 + - -1.892344 + - -1.0e-06 + - - -2.264675 + - -1.538284 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index 51ee37f9d9..1c85f9855a 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.19932782110092 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.271376 + - -0.082847 + - 0.000265 + - - 0.506828 + - 0.000646 + - 0.000146 + - - -0.192957 + - 1.202805 + - 0.000101 + - - -1.578609 + - 1.199652 + - 3.0e-06 + - - -2.280501 + - 0.004432 + - -5.3e-05 + - - -1.582361 + - -1.193656 + - -1.0e-05 + - - -0.197603 + - -1.2001 + - 9.1e-05 + - - 2.497979 + - 1.235694 + - 0.000362 + - - 0.341117 + - 2.144893 + - 0.000141 + - - -2.110996 + - 2.142515 + - -3.0e-05 + - - -3.362546 + - 0.006452 + - -0.000131 + - - -2.11787 + - -2.134663 + - -5.2e-05 + - - 0.338424 + - -2.14139 + - 0.000127 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 40b3212546..883cd885db 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -100,6 +100,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.0097620067495 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.826711 + - -0.00054 + - 0.001004 + - - 1.126394 + - 1.203726 + - 0.000812 + - - -0.250698 + - 1.21005 + - 0.000684 + - - -0.987774 + - -0.000351 + - 0.000744 + - - -0.250861 + - -1.210851 + - 0.00094 + - - 1.126231 + - -1.204712 + - 0.001067 + - - -2.388027 + - -0.000256 + - 0.000615 + - - 2.908954 + - -0.000613 + - 0.001105 + - - 1.668008 + - 2.141493 + - 0.000763 + - - -0.789981 + - 2.149903 + - 0.000535 + - - -0.790271 + - -2.150631 + - 0.000989 + - - 1.667719 + - -2.142551 + - 0.001216 + - - -2.945126 + - -0.927367 + - 0.000661 + - - -2.945001 + - 0.92693 + - 0.000465 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index f20610da6d..42c7fad453 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.19136185526366 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.868199 + - -1.2e-05 + - 0.0 + - - 1.132811 + - 1.191462 + - 0.0 + - - -0.241867 + - 1.205748 + - 1.0e-06 + - - -1.034861 + - -1.0e-06 + - 2.0e-06 + - - -0.241876 + - -1.205756 + - 1.0e-06 + - - 1.132802 + - -1.191481 + - 0.0 + - - -2.41449 + - 4.0e-06 + - 2.0e-06 + - - 2.951296 + - -1.6e-05 + - -1.0e-06 + - - 1.661929 + - 2.142563 + - 0.0 + - - -0.764375 + - 2.158785 + - 1.0e-06 + - - -0.764391 + - -2.158789 + - 1.0e-06 + - - 1.661913 + - -2.142586 + - 0.0 + - - -2.974719 + - 0.92842 + - 3.0e-06 + - - -2.974725 + - -0.928408 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index 8d9c06c44b..29d72f7ed9 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.83885554510025 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.318863 + - -0.73911 + - 0.0 + - - 0.314958 + - -2.0e-06 + - -1.130817 + - - -0.318857 + - 0.739111 + - 0.0 + - - 0.314958 + - -2.0e-06 + - 1.130817 + - - -1.147734 + - -1.425374 + - 0.0 + - - 1.400277 + - -6.0e-06 + - -1.224277 + - - -0.217713 + - 2.0e-06 + - -2.075739 + - - -1.147725 + - 1.425379 + - 0.0 + - - 1.400277 + - -6.0e-06 + - 1.224277 + - - -0.217713 + - 2.0e-06 + - 2.075739 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index 32471e69a1..63fbfb9030 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Br - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.1526111208951253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.698098 + - - 0.0 + - 0.0 + - -1.43703 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index d1ab319c65..6e56c94456 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Br - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.19062564630913 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.358812 + - - 0.0 + - 0.0 + - -1.396071 + isotopes: + - 79 + - 19 + symbols: + - Br + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index 51bacfa123..3d80a3d059 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - Br - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.01898801001537 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.317067 + - - 0.0 + - 0.0 + - -1.388991 + isotopes: + - 79 + - 16 + symbols: + - Br + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index 09df4c3b0d..678e438c92 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -45,6 +45,45 @@ calculated_data: - F - Br - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -102.99739323586635 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.932186 + - -0.370779 + - 0.0 + - - 1.502006 + - 0.160452 + - -1.082275 + - - 1.502006 + - 0.160452 + - 1.082275 + - - -0.967653 + - 0.020655 + - 0.0 + - - 1.059509 + - -1.452126 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index 5419eda530..0c56359475 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -45,6 +45,45 @@ calculated_data: - Cl - Cl - Br + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.020781086696448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.412481 + - 2.5e-05 + - 0.000458 + - - -1.002253 + - -0.066132 + - -1.66418 + - - -0.998204 + - 1.475734 + - 0.776865 + - - -0.998395 + - -1.409213 + - 0.891591 + - - 1.53153 + - -0.000203 + - -0.002551 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index d71cd2a06e..1688e0d3d6 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -45,6 +45,45 @@ calculated_data: - F - F - Br + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -157.64297331243927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.811175 + - -0.000173 + - 5.4e-05 + - - -1.266841 + - -0.504213 + - -1.133703 + - - -1.266432 + - -0.730409 + - 1.00334 + - - -1.267468 + - 1.233435 + - 0.130742 + - - 1.122369 + - 0.000735 + - -0.000237 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index efc0d847ab..f38c9eb994 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.99831887918009 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.986501 + - 0.211939 + - 0.850894 + - - -1.514165 + - -0.146084 + - -0.552115 + - - -0.148544 + - -0.82228 + - -0.561873 + - - 0.969753 + - 0.11687 + - -0.138265 + - - 1.985717 + - -0.46066 + - 0.555514 + - - 0.974442 + - 1.29579 + - -0.419873 + - - -1.298629 + - 0.913977 + - 1.325638 + - - -2.971737 + - 0.679322 + - 0.825399 + - - -2.055501 + - -0.677352 + - 1.482956 + - - -1.456376 + - 0.755961 + - -1.163049 + - - -2.23676 + - -0.813204 + - -1.028054 + - - -0.159381 + - -1.714945 + - 0.070494 + - - 0.097993 + - -1.15422 + - -1.574861 + - - 1.986771 + - -1.434966 + - 0.787428 + - - 2.774843 + - 0.106172 + - 0.809675 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index 0a9eb312cf..16dc14abd7 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -33,6 +33,35 @@ calculated_data: - C - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.75292546167348 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.15582 + - - 0.0 + - 0.0 + - -1.15582 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index b6aa0b880c..5d98555b15 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -33,6 +33,35 @@ calculated_data: - S - C - S + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.70245052879321 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.547032 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - -1.547032 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index 4bc080aec7..f5359b9988 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - C - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.38368331508856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.641775 + - - 0.0 + - 0.0 + - -0.481165 + isotopes: + - 12 + - 16 + symbols: + - C + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 30f23267f6..12e7103a2c 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -51,6 +51,50 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -140.1458566310528 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.082917 + - 0.0 + - 0.673697 + - - 0.0 + - 0.0 + - -0.099122 + - - 0.0 + - 0.0 + - -1.298811 + - - -1.082917 + - 0.0 + - 0.673697 + - - 1.84382 + - 0.0 + - 0.084375 + - - -1.84382 + - 0.0 + - 0.084375 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index e3951b7652..3a30c4e543 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -33,6 +33,35 @@ calculated_data: - O - C - S + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.541598339946447 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.675178 + - - 0.0 + - 0.0 + - -0.525485 + - - 0.0 + - 0.0 + - 1.03362 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 5e14cea5e1..6150d1e0ca 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Cl - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.271270764651856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.560538 + - - 0.0 + - 0.0 + - -1.060354 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index bb6db43932..285dc04971 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - Cl - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.36683262771071 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.498795 + - - 0.0 + - 0.0 + - -1.061564 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 0d1434cea8..ecad4ae2e2 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -33,6 +33,35 @@ calculated_data: - Cl - O - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.698160289868444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.398395 + - 0.0 + - 0.177305 + - - 0.0 + - 0.0 + - -0.759587 + - - -1.398395 + - 0.0 + - 0.177305 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index e0402fd2b9..385571b2ac 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -39,6 +39,40 @@ calculated_data: - C - Cl - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.23920222565325 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.808953 + - - 0.0 + - 0.0 + - 0.613509 + - - 0.0 + - 0.0 + - -1.020642 + - - 0.0 + - 0.0 + - 2.872087 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index f6ef6a7543..f4b47266dc 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.40054924509781 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.26625 + - -0.003836 + - 7.3e-05 + - - 1.572991 + - 1.196997 + - 3.6e-05 + - - 0.186741 + - 1.207521 + - -3.9e-05 + - - -0.4958 + - 0.002154 + - -7.6e-05 + - - 0.181506 + - -1.206162 + - -4.0e-05 + - - 1.567789 + - -1.201651 + - 3.5e-05 + - - -2.234363 + - 0.005924 + - -0.00017 + - - 3.348393 + - -0.006183 + - 0.000132 + - - 2.111317 + - 2.136142 + - 6.5e-05 + - - -0.362326 + - 2.139148 + - -6.8e-05 + - - -0.371596 + - -2.135399 + - -7.0e-05 + - - 2.102037 + - -2.143122 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 5e4a4b93b6..f821e1515c 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.90929999824796 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.599441 + - -0.356511 + - -8.0e-06 + - - 0.476306 + - 0.654564 + - -3.2e-05 + - - -1.131738 + - -0.144431 + - 0.000283 + - - 2.558326 + - 0.167016 + - -0.000206 + - - 1.553722 + - -0.991531 + - 0.884585 + - - 1.553509 + - -0.99181 + - -0.884389 + - - 0.501456 + - 1.286755 + - 0.884754 + - - 0.501246 + - 1.286479 + - -0.885021 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index dd4f853370..2c0bd662eb 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -45,6 +45,45 @@ calculated_data: - Cl - Cl - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.321938362466458 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000344 + - -7.8e-05 + - 0.45597 + - - 1.662298 + - -0.255641 + - -0.082833 + - - -1.052149 + - -1.311641 + - -0.081996 + - - -0.609492 + - 1.567145 + - -0.082119 + - - 0.000684 + - -4.0e-05 + - 1.538741 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index 09e1682898..ebdbd37d47 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -34,6 +34,35 @@ calculated_data: - Cl - C - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.4174772421986557 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.019766 + - -0.05331 + - 0.0 + - - -0.698825 + - 0.442204 + - 0.0 + - - -1.646779 + - -0.214403 + - 0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index fc14eed62e..1f2c26ed4a 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.76487410723684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.124832 + - -5.4e-05 + - 2.2e-05 + - - 0.656357 + - 0.000131 + - -5.9e-05 + - - -1.469834 + - -0.516178 + - -0.891261 + - - -1.469763 + - -0.513944 + - 0.892612 + - - -1.469984 + - 1.02982 + - -0.001269 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index 4e8997cfee..a2b08606d5 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -40,6 +40,40 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.896887108150153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.109083 + - 0.000342 + - 0.0 + - - 0.582048 + - -0.000128 + - 0.0 + - - -1.613311 + - 0.0005 + - 0.951982 + - - -1.613311 + - 0.0005 + - -0.951982 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 8a3fbbf757..5cc6c97051 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -34,6 +34,35 @@ calculated_data: - C - Cl - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 79.48391532161315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.171149 + - 0.176565 + - 0.0 + - - -0.505183 + - -0.010239 + - 0.0 + - - 1.529958 + - -0.872809 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index 43ccbe1adb..fec1cc5581 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -39,6 +39,40 @@ calculated_data: - O - O - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.75391167615624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.674482 + - -0.377562 + - -0.065681 + - - 0.541306 + - 0.80627 + - 0.416995 + - - -0.541309 + - 0.806264 + - -0.417003 + - - -1.674482 + - -0.377565 + - 0.065686 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index a1d85225cb..b6c0b609a1 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -45,6 +45,45 @@ calculated_data: - F - F - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -171.8174146311811 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.352332 + - -1.0e-06 + - -4.0e-05 + - - 0.808414 + - 1.165238 + - 0.425975 + - - 0.807959 + - -0.213637 + - -1.22236 + - - 0.808363 + - -0.95171 + - 0.795938 + - - -1.410806 + - 7.3e-05 + - 0.000342 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index 4ec7deba1a..9a13c4f057 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -34,6 +34,35 @@ calculated_data: - N - C - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.453816767175287 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.259392 + - - 0.0 + - 0.0 + - -0.038277 + - - 0.0 + - 0.0 + - 1.130403 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index fba7c61414..435d0d94af 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -39,6 +39,40 @@ calculated_data: - C - N - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.9294406553761597 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.108101 + - 0.106706 + - 0.0 + - - -0.179146 + - 0.007494 + - 0.0 + - - -1.32888 + - -0.021592 + - 0.0 + - - 1.516188 + - -0.766098 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index d3e0a93305..6e93052ec6 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -33,6 +33,35 @@ calculated_data: - F - C - N + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.786985804767888 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.107877 + - - 0.0 + - 0.0 + - -0.150125 + - - 0.0 + - 0.0 + - -1.297579 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index a74e04aa7a..20f8691e8e 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - C - N + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.644014325173472 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.629123 + - - 0.0 + - 0.0 + - -0.539258 + isotopes: + - 12 + - 14 + symbols: + - C + - N charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index ffb696d1a7..92d20a07e3 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -33,6 +33,35 @@ calculated_data: - Cl - C - N + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.00459238767092 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.971884 + - - 0.0 + - 0.0 + - -0.65543 + - - 0.0 + - 0.0 + - -1.804608 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index cf49a6c3f8..a8c40ed367 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.852498287454429 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.077248 + - 3.7e-05 + - -0.127261 + - - 3.7e-05 + - -1.077248 + - 0.127261 + - - -1.077248 + - -3.7e-05 + - -0.127261 + - - -3.7e-05 + - 1.077248 + - 0.127261 + - - 1.402954 + - 4.8e-05 + - -1.168514 + - - 1.958392 + - 6.7e-05 + - 0.513805 + - - 6.7e-05 + - -1.958392 + - -0.513805 + - - 4.8e-05 + - -1.402954 + - 1.168514 + - - -1.958392 + - -6.7e-05 + - 0.513805 + - - -1.402954 + - -4.8e-05 + - -1.168514 + - - -4.8e-05 + - 1.402954 + - 1.168514 + - - -6.7e-05 + - 1.958392 + - -0.513805 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 0b5558e4d1..20037c065d 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.31063853463723 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.696912 + - -0.781016 + - -3.0e-06 + - - -0.696994 + - 0.780955 + - 4.0e-06 + - - 0.810214 + - 0.665644 + - 3.0e-06 + - - 0.810284 + - -0.665547 + - -2.0e-06 + - - -1.137922 + - -1.238451 + - -0.887729 + - - -1.137922 + - -1.238459 + - 0.88772 + - - -1.138052 + - 1.238351 + - -0.887719 + - - -1.138051 + - 1.238343 + - 0.887731 + - - 1.596058 + - 1.410158 + - 6.0e-06 + - - 1.596206 + - -1.409979 + - -5.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index 9945a9f24b..efea3623c0 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.800974301198066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.879147 + - 0.104698 + - 0.102036 + - - -0.529503 + - 0.002139 + - -0.39507 + - - 0.468065 + - -1.080837 + - 0.097735 + - - 1.577205 + - -0.010107 + - 0.031813 + - - 0.475515 + - 1.070864 + - 0.069862 + - - -2.461808 + - -0.642039 + - -0.251977 + - - -1.893497 + - 0.051366 + - 1.112715 + - - -0.571225 + - -0.011486 + - -1.486953 + - - 0.583627 + - -1.987877 + - -0.496318 + - - 0.246903 + - -1.358352 + - 1.131487 + - - 2.319945 + - -0.002057 + - 0.827799 + - - 2.093471 + - -0.024038 + - -0.928614 + - - 0.257533 + - 1.374262 + - 1.096841 + - - 0.592472 + - 1.964108 + - -0.542475 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 844382d683..7e835e5459 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.233492238568516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.139201 + - -1.449772 + - 0.229802 + - - -1.325229 + - -0.604344 + - -0.229273 + - - -1.185915 + - 0.845534 + - 0.229653 + - - 0.1392 + - 1.449772 + - -0.229802 + - - 1.325228 + - 0.604344 + - 0.229273 + - - 1.185914 + - -0.845534 + - -0.229653 + - - -0.144843 + - -1.510271 + - 1.324119 + - - -0.237505 + - -2.472737 + - -0.141026 + - - -1.38082 + - -0.629758 + - -1.323572 + - - -2.26017 + - -1.030693 + - 0.141877 + - - -2.022731 + - 1.442014 + - -0.141279 + - - -1.23537 + - 0.881068 + - 1.323965 + - - 0.237504 + - 2.472737 + - 0.141026 + - - 0.144842 + - 1.510271 + - -1.324118 + - - 2.260169 + - 1.030694 + - -0.141877 + - - 1.380819 + - 0.629758 + - 1.323572 + - - 2.02273 + - -1.442014 + - 0.141279 + - - 1.23537 + - -0.881068 + - -1.323965 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index 41e6b53c72..41094fe0fe 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.347679308749335 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.284125 + - -3.3e-05 + - 0.33879 + - - -1.152791 + - -1.9e-05 + - -0.076923 + - - -0.389768 + - 1.277635 + - -0.356396 + - - 1.002151 + - 1.257774 + - 0.285463 + - - 1.776572 + - 1.7e-05 + - -0.095686 + - - 1.002182 + - -1.25776 + - 0.28546 + - - -0.389737 + - -1.277653 + - -0.3564 + - - -0.279748 + - 1.357805 + - -1.444327 + - - -0.986901 + - 2.122754 + - -0.016442 + - - 0.894497 + - 1.299105 + - 1.373897 + - - 1.55316 + - 2.152863 + - -0.008821 + - - 1.962116 + - 2.0e-05 + - -1.175551 + - - 2.753711 + - 2.8e-05 + - 0.391532 + - - 0.894528 + - -1.299096 + - 1.373894 + - - 1.553212 + - -2.152835 + - -0.008826 + - - -0.279715 + - -1.357818 + - -1.44433 + - - -0.98685 + - -2.122787 + - -0.016448 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index 5345a147bc..373c71bf09 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.480759211743006 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.006028 + - -1.210533 + - -3.0e-06 + - - -1.17099 + - -0.285657 + - -2.0e-06 + - - -0.737131 + - 0.980996 + - 1.0e-06 + - - 0.727047 + - 0.988372 + - 1.0e-06 + - - 1.173651 + - -0.27384 + - -2.0e-06 + - - 0.009347 + - -1.867869 + - -0.876701 + - - 0.009347 + - -1.867871 + - 0.876694 + - - -2.199144 + - -0.616284 + - -2.0e-06 + - - -1.356303 + - 1.867147 + - 2.0e-06 + - - 1.337248 + - 1.880724 + - 2.0e-06 + - - 2.205089 + - -0.594073 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index d9c863e616..b368d0c95e 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.395363968582515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.624567 + - 0.00035 + - 0.747214 + - - -0.876116 + - 0.000498 + - -0.508 + - - 0.083864 + - 1.189004 + - -0.530112 + - - 1.244587 + - 0.773163 + - 0.388834 + - - 1.244046 + - -0.77425 + - 0.388321 + - - 0.083026 + - -1.18867 + - -0.530893 + - - -2.219935 + - 0.8156 + - 0.80907 + - - -2.220511 + - -0.81452 + - 0.808534 + - - -1.528725 + - 0.001018 + - -1.391123 + - - 0.437025 + - 1.336525 + - -1.553864 + - - -0.395642 + - 2.118267 + - -0.215653 + - - 1.078907 + - 1.147584 + - 1.398129 + - - 2.192991 + - 1.185523 + - 0.043179 + - - 2.192158 + - -1.187043 + - 0.042385 + - - 1.078112 + - -1.149225 + - 1.397369 + - - 0.436079 + - -1.33577 + - -1.554743 + - - -0.397135 + - -2.1178 + - -0.21704 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 4069da6b28..c60a1e9e6c 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.797997527913795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.882403 + - -0.952925 + - 0.010486 + - - -0.652796 + - -1.106832 + - 0.127222 + - - -1.227437 + - 0.265831 + - -0.239116 + - - -0.16092 + - 1.238913 + - 0.258132 + - - 1.146644 + - 0.559837 + - -0.155971 + - - 1.27783 + - -1.514093 + - -0.836735 + - - 1.377278 + - -1.342389 + - 0.900978 + - - -0.926743 + - -1.352848 + - 1.155595 + - - -1.042458 + - -1.905363 + - -0.504606 + - - -2.212467 + - 0.442917 + - 0.194489 + - - -1.325485 + - 0.356503 + - -1.325123 + - - -0.267101 + - 2.244598 + - -0.150638 + - - -0.215733 + - 1.318447 + - 1.348247 + - - 2.004248 + - 0.902511 + - 0.423651 + - - 1.355855 + - 0.789828 + - -1.203575 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index e5622bf3d4..eea6ca29fe 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.878942512439228 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.128971 + - -0.000832 + - -0.027974 + - - -0.352078 + - -0.000308 + - -0.37954 + - - 0.434592 + - 1.195375 + - 0.154008 + - - 1.902351 + - 0.776203 + - -0.016349 + - - 1.902699 + - -0.776069 + - -0.016898 + - - 0.435126 + - -1.196019 + - 0.153154 + - - -2.019824 + - -0.001296 + - 1.308529 + - - -0.309356 + - 9.2e-05 + - -1.473156 + - - 0.184948 + - 2.125046 + - -0.356284 + - - 0.19501 + - 1.329171 + - 1.212812 + - - 2.295931 + - 1.15403 + - -0.961067 + - - 2.531098 + - 1.187239 + - 0.773152 + - - 2.296453 + - -1.153052 + - -0.961881 + - - 2.531625 + - -1.187382 + - 0.772316 + - - 0.1859 + - -2.125437 + - -0.357803 + - - 0.195602 + - -1.33068 + - 1.211862 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index c1a981daf3..37b97bab36 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.856058425643758 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.1e-05 + - -1.218758 + - -0.139321 + - - -1.227432 + - -0.317679 + - 0.103787 + - - -0.662639 + - 1.069922 + - -0.04327 + - - 0.662707 + - 1.069879 + - -0.043275 + - - 1.227411 + - -0.317759 + - 0.103776 + - - -5.6e-05 + - -1.552602 + - -1.178475 + - - -6.7e-05 + - -2.109574 + - 0.488159 + - - -1.640435 + - -0.453331 + - 1.109463 + - - -2.039954 + - -0.522045 + - -0.596468 + - - -1.283061 + - 1.955324 + - -0.098568 + - - 1.283186 + - 1.95524 + - -0.098579 + - - 2.039914 + - -0.522177 + - -0.596485 + - - 1.640414 + - -0.453437 + - 1.109449 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index c5498fb574..703c108781 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 131.1441535943827 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.826598 + - 0.170616 + - 0.0 + - - -0.761838 + - 0.343148 + - 0.0 + - - -0.272289 + - -0.828888 + - 0.0 + - - 1.366505 + - 0.391416 + - 0.917323 + - - 1.366505 + - 0.391416 + - -0.917323 + - - -1.485788 + - 1.133509 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 76499c0c60..17afe07f1a 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 120.56432764151926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.417471 + - 0.01128 + - 0.652412 + - - -0.417471 + - 0.01128 + - -0.652412 + - - 0.872989 + - -0.140546 + - 0.0 + - - -0.979024 + - 0.071056 + - 1.568104 + - - -0.979024 + - 0.071056 + - -1.568104 + - - 1.73069 + - 0.530446 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 66e67e1528..2309742ad7 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.91514260420919 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.82741 + - -0.255608 + - 0.0 + - - -0.192291 + - 0.844361 + - 0.0 + - - -0.635044 + - -0.58871 + - 0.0 + - - 1.38716 + - -0.428508 + - 0.909148 + - - 1.38716 + - -0.428508 + - -0.909148 + - - -0.322398 + - 1.415584 + - 0.909161 + - - -0.322398 + - 1.415584 + - -0.909161 + - - -1.064702 + - -0.986967 + - 0.909147 + - - -1.064702 + - -0.986967 + - -0.909147 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 0e90257873..51e82456c3 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.26253358503746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.237761 + - 0.225316 + - 0.0 + - - -1.148467 + - -0.137941 + - 0.0 + - - 0.217572 + - -0.581023 + - 0.0 + - - 1.251387 + - 0.230209 + - 0.745091 + - - 1.251387 + - 0.230209 + - -0.745091 + - - 0.331587 + - -1.656423 + - 0.0 + - - 2.018545 + - -0.32709 + - 1.263627 + - - 0.905179 + - 1.118239 + - 1.2543 + - - 0.905179 + - 1.118239 + - -1.2543 + - - 2.018545 + - -0.32709 + - -1.263627 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index 807a08bf98..c4ca29c858 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 73.16249721677546 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.860182 + - -1.0e-06 + - 0.0 + - - -0.499109 + - -1.0e-06 + - -0.642064 + - - -0.499109 + - -1.0e-06 + - 0.642064 + - - 1.454624 + - 0.91227 + - 0.0 + - - 1.454624 + - -0.912272 + - 0.0 + - - -1.041379 + - -1.0e-06 + - -1.570113 + - - -1.041379 + - -1.0e-06 + - 1.570113 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index 837255219e..c40531878c 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -45,6 +45,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 124.55468296603775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659121 + - 0.0 + - 0.320495 + - - 0.0 + - 0.0 + - -0.925533 + - - -0.659121 + - 0.0 + - 0.320495 + - - 1.59379 + - 0.0 + - 0.857913 + - - -1.59379 + - 0.0 + - 0.857913 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 2cd7288614..9048a9c787 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -34,6 +34,35 @@ calculated_data: - N - N - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.19390658314171 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.654602 + - -0.053468 + - 0.0 + - - -0.492461 + - 0.149837 + - 0.0 + - - -1.132542 + - -0.684413 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 97b6069048..e41a1b9f2e 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -33,6 +33,35 @@ calculated_data: - N - N - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 247.91811757342228 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.645508 + - - 0.0 + - 0.0 + - -0.43719 + - - 0.0 + - 0.0 + - -1.471903 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index 74bec2dba0..025a17dc35 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Br - Br + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.366841570224906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.140888 + - - 0.0 + - 0.0 + - -1.140888 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index 167996238d..9bf7297cca 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -39,6 +39,40 @@ calculated_data: - Br - Br - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.81883374074584 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.771662 + - - -1.597157 + - 0.0 + - -0.287757 + - - 1.597157 + - 0.0 + - -0.287757 + - - 0.0 + - 0.0 + - 1.938948 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index 08899e6ece..d29b3947be 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Cl - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.39648213676177535 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.994603 + - - 0.0 + - 0.0 + - -0.994603 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 5d0803166a..2cce988576 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -39,6 +39,40 @@ calculated_data: - C - C - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.949368261580474 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.231742 + - 0.000156 + - 5.0e-06 + - - 0.597763 + - 6.3e-05 + - 5.0e-06 + - - -0.597797 + - -5.0e-06 + - 6.0e-06 + - - -2.231776 + - -9.8e-05 + - 6.0e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index 519d3cd786..c09a0b5c74 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -45,6 +45,45 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.613616984065604 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.765263 + - - -1.473822 + - 0.0 + - -0.213773 + - - 1.473822 + - 0.0 + - -0.213773 + - - 0.0 + - -0.896455 + - 1.374859 + - - 0.0 + - 0.896455 + - 1.374859 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index e1dbfb8aa1..0a6acb4193 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -40,6 +40,40 @@ calculated_data: - Cl - Cl - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.900892608142083 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.092504 + - -0.679433 + - 0.0 + - - -0.013481 + - 0.167643 + - -1.465613 + - - -0.013481 + - 0.167643 + - 1.465613 + - - -0.195719 + - -1.718948 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index ea6dd8a894..2458fd894d 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -34,6 +34,35 @@ calculated_data: - C - Cl - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.148367803786826 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.840872 + - - -1.398072 + - 0.0 + - -0.148004 + - - 1.398072 + - 0.0 + - -0.148004 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index 7e6aa564f3..c083f9e257 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.18979990873983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.690131 + - 0.111319 + - -0.054309 + - - 1.353082 + - 0.776991 + - 0.222091 + - - 1.0e-06 + - -0.254556 + - -0.401693 + - - 0.0 + - -1.497821 + - 0.404627 + - - -1.35308 + - 0.776992 + - 0.222091 + - - -2.690129 + - 0.111321 + - -0.054309 + - - 2.862276 + - -0.003095 + - -1.125845 + - - 2.724817 + - -0.875748 + - 0.406806 + - - 3.501563 + - 0.711863 + - 0.358117 + - - 1.187464 + - 0.905925 + - 1.294018 + - - 1.271088 + - 1.747673 + - -0.272772 + - - -1.271086 + - 1.747674 + - -0.272772 + - - -1.187463 + - 0.905925 + - 1.294018 + - - -2.724816 + - -0.875747 + - 0.406806 + - - -3.501562 + - 0.711865 + - 0.358116 + - - -2.862275 + - -0.003093 + - -1.125845 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index f4860c8e5b..0ef25165fd 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.53846594250929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-05 + - 1.311776 + - -0.362443 + - - 4.0e-06 + - 0.006548 + - 0.21849 + - - -1.205843 + - -0.659873 + - -0.25402 + - - -2.464632 + - -0.037286 + - 0.317015 + - - 1.205865 + - -0.659835 + - -0.254037 + - - 2.464643 + - -0.037209 + - 0.316982 + - - -2.6e-05 + - 1.896752 + - 0.396782 + - - -1.127878 + - -1.700476 + - 0.068574 + - - -1.24159 + - -0.654037 + - -1.353846 + - - -3.343711 + - -0.595008 + - -0.009482 + - - -2.574231 + - 0.993141 + - -0.020389 + - - -2.435044 + - -0.04626 + - 1.407915 + - - 1.127937 + - -1.700441 + - 0.068555 + - - 1.241598 + - -0.653996 + - -1.353864 + - - 3.343735 + - -0.594902 + - -0.00953 + - - 2.574203 + - 0.993223 + - -0.020419 + - - 2.435071 + - -0.046189 + - 1.407883 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 196d798c7c..8b1b281094 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - F - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.1248775739504604 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.688193 + - - 0.0 + - 0.0 + - -0.688193 + isotopes: + - 19 + - 19 + symbols: + - F + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 87e8c0a2d8..c5a0045c59 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -45,6 +45,45 @@ calculated_data: - F - Cl - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -118.50856927660085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.340628 + - - 0.0 + - 1.07315 + - -1.118995 + - - 0.0 + - -1.07315 + - -1.118995 + - - -1.458935 + - 0.0 + - 0.653929 + - - 1.458935 + - 0.0 + - 0.653929 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 38d65cf5dd..6608530739 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -39,6 +39,40 @@ calculated_data: - O - O - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.03730877825785 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.444276 + - -0.119877 + - 0.473494 + - - 0.498782 + - 0.373442 + - -0.532721 + - - -0.498782 + - -0.373442 + - -0.532721 + - - -1.444276 + - 0.119877 + - 0.473494 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index d6bf745f29..5ac18e2924 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -34,6 +34,35 @@ calculated_data: - C - F - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.43983258928679 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.593593 + - - -1.026903 + - 0.0 + - -0.197324 + - - 1.026903 + - 0.0 + - -0.197324 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 545b12cb1f..9c62fa21f1 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -39,6 +39,40 @@ calculated_data: - F - F - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -145.35569819857622 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.14146 + - 0.0 + - 0.0 + - - -0.628715 + - 1.058647 + - 0.0 + - - -0.628721 + - -1.058643 + - 0.0 + - - 1.309647 + - -3.0e-06 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 18a48f9c1e..3afdf3ed59 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.201566635654636 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.189749 + - 0.173054 + - -0.043169 + - - 0.997497 + - 0.184194 + - 0.026105 + - - 0.116623 + - 1.413391 + - 0.185175 + - - -1.2815 + - 1.054694 + - -0.288063 + - - -1.563086 + - -0.371651 + - 0.186169 + - - -0.01271 + - -1.288719 + - -0.031106 + - - 0.120967 + - 1.664336 + - 1.250872 + - - 0.570911 + - 2.244285 + - -0.352214 + - - -2.03507 + - 1.744385 + - 0.093393 + - - -1.320247 + - 1.086648 + - -1.378665 + - - -2.346679 + - -0.85411 + - -0.39462 + - - -1.847335 + - -0.394071 + - 1.238863 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 1a40b936e4..358f3b762a 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.542750342958545 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.349334 + - -0.27496 + - -0.005479 + - - 1.166494 + - -0.082685 + - -0.001674 + - - 0.141852 + - -1.199498 + - -0.191939 + - - -1.491472 + - -0.499227 + - 0.125853 + - - -0.927064 + - 1.17848 + - -0.306025 + - - 0.507219 + - 1.272691 + - 0.186712 + - - 0.231905 + - -1.574576 + - -1.214233 + - - 0.35838 + - -2.01842 + - 0.491643 + - - -0.987154 + - 1.323502 + - -1.385544 + - - -1.589894 + - 1.894115 + - 0.17527 + - - 0.527426 + - 1.481537 + - 1.260423 + - - 1.096275 + - 2.040677 + - -0.313929 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 7245bfab65..dd235c8d7b 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.22480639824807766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.372078 + - - 0.0 + - 0.0 + - -0.372078 + isotopes: + - 1 + - 1 + symbols: + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index 71dd465307..49cbe89504 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -78.98004582482001 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.787564 + - -0.568303 + - 0.23661 + - - -0.973087 + - 0.171911 + - -0.644383 + - - 7.0e-06 + - 0.931524 + - 1.3e-05 + - - 0.97309 + - 0.17188 + - 0.64439 + - - 1.787558 + - -0.568321 + - -0.236623 + - - -2.538911 + - -1.071654 + - -0.369126 + - - -2.28931 + - 0.091633 + - 0.955231 + - - -1.209836 + - -1.31347 + - 0.790647 + - - -0.446353 + - 1.556643 + - 0.782132 + - - 0.446376 + - 1.556656 + - -0.782091 + - - 1.209819 + - -1.313461 + - -0.790684 + - - 2.289318 + - 0.091628 + - -0.955222 + - - 2.538893 + - -1.071704 + - 0.369101 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 38ad5f2ea1..eac0a14c20 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.1639119848659005 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.824 + - -0.803779 + - 0.377765 + - - 0.897598 + - 0.491859 + - -0.479731 + - - -0.897592 + - 0.491867 + - 0.479727 + - - -1.824012 + - -0.803749 + - -0.377782 + - - 2.818224 + - -0.817826 + - -0.071373 + - - 1.358446 + - -1.777941 + - 0.237821 + - - 1.909394 + - -0.575492 + - 1.43821 + - - -1.909402 + - -0.57545 + - -1.438225 + - - -1.358472 + - -1.777919 + - -0.237847 + - - -2.818236 + - -0.817786 + - 0.071356 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index e25939bc1e..4830d9a44f 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -100.4718441401987 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.533592 + - 1.704188 + - -0.234807 + - - 0.020684 + - 0.503314 + - 0.361046 + - - 0.761707 + - -0.766277 + - -0.346956 + - - 2.127041 + - -0.929491 + - 0.028872 + - - -1.380395 + - 0.241251 + - -0.37681 + - - -2.135289 + - -0.878111 + - 0.085344 + - - 2.439034 + - -1.894099 + - -0.36418 + - - 2.740626 + - -0.138198 + - -0.404019 + - - 2.241724 + - -0.930657 + - 1.117068 + - - -2.12003 + - -0.941082 + - 1.176775 + - - -3.156147 + - -0.715484 + - -0.251316 + - - -1.742507 + - -1.801061 + - -0.341914 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index d16dfcfacd..de2ba83dee 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.98339452589027 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163897 + - -0.195629 + - -5.0e-05 + - - 0.0 + - 0.58295 + - -2.5e-05 + - - -1.163897 + - -0.195629 + - 4.4e-05 + - - 1.219236 + - -0.83687 + - 0.890358 + - - 2.015483 + - 0.483331 + - -0.000104 + - - 1.219163 + - -0.836922 + - -0.890423 + - - -1.219164 + - -0.83687 + - 0.890455 + - - -1.219234 + - -0.836923 + - -0.890325 + - - -2.015483 + - 0.483331 + - 5.7e-05 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index 8fd3386a64..ce76922e44 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -151.59796482737266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.919089 + - -1.15157 + - -0.03836 + - - -0.9353 + - -0.423866 + - -0.788221 + - - 3.0e-06 + - 0.564188 + - 3.0e-06 + - - -0.743312 + - 1.242692 + - 0.993998 + - - 0.743325 + - 1.242687 + - -0.993992 + - - 0.935298 + - -0.423875 + - 0.788226 + - - 1.919078 + - -1.15159 + - 0.038364 + - - -2.444862 + - -1.758895 + - -0.769646 + - - -2.604456 + - -0.461221 + - 0.449769 + - - -1.435965 + - -1.788938 + - 0.703135 + - - 2.604449 + - -0.461249 + - -0.44977 + - - 2.444848 + - -1.758916 + - 0.769651 + - - 1.435946 + - -1.788958 + - -0.703126 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index dd8aec20e6..bd20e79a29 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.207192743289873 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.372226 + - -0.512478 + - -1.1e-05 + - - 0.0 + - 0.652397 + - 0.000484 + - - -1.372226 + - -0.512478 + - 4.4e-05 + - - 1.354162 + - -1.140756 + - 0.89123 + - - 2.292212 + - 0.07053 + - 0.000205 + - - 1.354127 + - -1.14004 + - -0.891755 + - - -1.354161 + - -1.140041 + - -0.8917 + - - -2.292213 + - 0.07053 + - 0.000295 + - - -1.354127 + - -1.140756 + - 0.891284 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index c54d2587bc..829866111e 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.509881254977806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.34394 + - -0.796097 + - 0.183054 + - - -9.0e-06 + - 0.232366 + - -0.436828 + - - -7.2e-05 + - 1.467519 + - 0.374769 + - - 1.344026 + - -0.795961 + - 0.183055 + - - -2.271758 + - -0.280644 + - -0.059203 + - - -1.323164 + - -1.770141 + - -0.306458 + - - -1.247709 + - -0.896894 + - 1.264338 + - - 1.247804 + - -0.896767 + - 1.264339 + - - 1.32335 + - -1.770007 + - -0.306457 + - - 2.271792 + - -0.280413 + - -0.0592 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 112d0e4e80..741ce2f6fa 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.365271016726173 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.206936 + - -0.222821 + - 0.020088 + - - -2.0e-06 + - 0.56111 + - -0.142136 + - - -1.20694 + - -0.222811 + - 0.020137 + - - 2.082272 + - 0.423357 + - -0.055676 + - - 1.258096 + - -0.767267 + - 0.977233 + - - 1.270102 + - -0.962186 + - -0.782189 + - - 1.4e-05 + - 1.330061 + - 0.512549 + - - -1.270145 + - -0.962176 + - -0.782138 + - - -1.258066 + - -0.767257 + - 0.977283 + - - -2.082275 + - 0.423373 + - -0.055591 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index eccbfb77c8..543bc1e54a 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -57,6 +57,55 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.3782554585623257 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.146287 + - -0.982941 + - 0.723058 + - - 1.227742 + - 0.014437 + - 0.095588 + - - 2.131156 + - 0.563578 + - -0.42659 + - - 0.001362 + - 0.813827 + - -0.01577 + - - -1.227697 + - 0.01483 + - -0.096143 + - - -1.149634 + - -1.006355 + - -0.684533 + - - -2.129221 + - 0.586788 + - 0.404356 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index b67a04787b..a8ce7b0b77 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -51,6 +51,50 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.36986046067870404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.321966 + - -1.08569 + - 0.0 + - - 0.86507 + - 0.000875 + - 0.0 + - - 1.319597 + - 1.088437 + - 0.0 + - - -0.864843 + - -0.000987 + - 0.0 + - - -1.31937 + - -1.088549 + - 0.0 + - - -1.321739 + - 1.085578 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index 4bf4e70e36..0929bd2c60 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -45,6 +45,45 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.94084407871873 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.576521 + - -1.219723 + - 0.0 + - - -0.610565 + - -0.029548 + - 0.0 + - - 1.003449 + - 0.721935 + - 0.0 + - - 1.757006 + - -0.120125 + - 0.0 + - - -1.524544 + - 0.734099 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index 4e44d6de33..23f3a07bea 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - N - N + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.9137893524205135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.543939 + - - 0.0 + - 0.0 + - -0.543939 + isotopes: + - 14 + - 14 + symbols: + - N + - N charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index c832397494..6519b3b432 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -33,6 +33,35 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.138734903006076 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.686212 + - 0.118809 + - 0.0 + - - -0.798001 + - -0.019565 + - 0.0 + - - 0.928704 + - -0.807907 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index 4ab77edcaa..bd47ab1e57 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -34,6 +34,35 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.914275044553092 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.590627 + - 0.122252 + - 0.0 + - - -0.710278 + - -0.026684 + - 0.0 + - - 0.959805 + - -0.777002 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 125a6ca72d..979c30de4d 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -45,6 +45,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.817916882298274 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.728313 + - -3.4e-05 + - 0.0 + - - -0.435566 + - 0.734462 + - 0.0 + - - -0.435636 + - -0.734418 + - 0.0 + - - 1.300709 + - -6.1e-05 + - -0.927104 + - - 1.300709 + - -6.1e-05 + - 0.927104 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index 4b7c6f2318..fcd7fb8ceb 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.9978057904227389 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.597272 + - - 0.0 + - 0.0 + - -0.597272 + isotopes: + - 16 + - 16 + symbols: + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index d1d3c959c3..ec419c819e 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -45,6 +45,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.831151977354924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.167102 + - -0.178459 + - 0.0 + - - -0.000593 + - 0.454882 + - 0.0 + - - -1.05417 + - -0.210557 + - 0.0 + - - -0.994515 + - -1.293631 + - 0.0 + - - -1.968855 + - 0.366773 + - 0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index 5f2bd13411..53a139f819 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -33,6 +33,35 @@ calculated_data: - S - S - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.0505363369363625 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.274046 + - -0.165447 + - 0.0 + - - -0.498911 + - 0.441958 + - 0.0 + - - -1.549938 + - -0.553536 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 3f5e54f431..ba80b10f6a 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - S - S + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.85491807781296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.942168 + - - 0.0 + - 0.0 + - -0.942168 + isotopes: + - 32 + - 32 + symbols: + - S + - S charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index ac37e73ecb..d09983f0de 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.136233849810086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.761393 + - 1.1e-05 + - -3.8e-05 + - - 0.761393 + - -1.1e-05 + - 3.8e-05 + - - -1.157191 + - 0.043128 + - -1.016256 + - - -1.157288 + - -0.901594 + - 0.470699 + - - -1.157261 + - 0.858524 + - 0.545366 + - - 1.157288 + - 0.901594 + - -0.470699 + - - 1.157261 + - -0.858524 + - -0.545366 + - - 1.157191 + - -0.043128 + - 1.016256 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 3633621366..e7a75895f9 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.235631052159402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.146382 + - -0.229677 + - 2.7e-05 + - - 0.63404 + - 0.431429 + - 2.1e-05 + - - 0.38596 + - 1.729615 + - 1.7e-05 + - - -0.63405 + - -0.431432 + - 2.1e-05 + - - -0.385969 + - -1.729618 + - 1.7e-05 + - - -2.146392 + - 0.229674 + - 2.7e-05 + - - 1.147732 + - 2.383677 + - 1.8e-05 + - - -0.580367 + - 2.03439 + - 1.6e-05 + - - 0.580358 + - -2.034393 + - 1.6e-05 + - - -1.147741 + - -2.38368 + - 1.8e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index 60e05a2936..474d25a511 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.327626722340499 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.633765 + - -0.349939 + - -0.054751 + - - 0.491183 + - 0.639901 + - 0.090336 + - - -1.160338 + - -0.09847 + - -0.080283 + - - 1.585414 + - -0.863479 + - -1.015278 + - - 1.59913 + - -1.104868 + - 0.732772 + - - 2.594614 + - 0.165373 + - 0.015805 + - - 0.531146 + - 1.392539 + - -0.698427 + - - 0.545898 + - 1.16991 + - 1.041013 + - - -1.074737 + - -0.926165 + - 0.969794 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 2ec128f168..ba422f97b1 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.80265229655579 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.216716 + - -0.223259 + - -9.0e-06 + - - -0.085669 + - 0.5432 + - -3.0e-05 + - - -1.149334 + - -0.391627 + - 7.4e-05 + - - 1.284835 + - -0.858023 + - 0.884353 + - - 1.284782 + - -0.858162 + - -0.884276 + - - 2.06337 + - 0.465198 + - -8.9e-05 + - - -0.138488 + - 1.189274 + - 0.885598 + - - -0.138541 + - 1.189136 + - -0.885757 + - - -1.980237 + - 0.083842 + - 6.5e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index d5a64af833..53763fa813 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.755888109004903 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.193312 + - -0.208466 + - 0.0 + - - 0.035888 + - 0.437119 + - 0.0 + - - -1.19933 + - -0.111074 + - 0.0 + - - 1.251243 + - -1.291036 + - 0.0 + - - 2.118568 + - 0.347598 + - 0.0 + - - -0.02448 + - 1.518592 + - 0.0 + - - -1.125289 + - -1.068822 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index e592290cf9..17bd57b4d8 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.138255596731916 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.174061 + - -0.206667 + - -3.0e-06 + - - -0.223215 + - 0.479571 + - 4.0e-06 + - - -1.238777 + - -0.361602 + - 8.6e-05 + - - 1.263188 + - -0.847192 + - 0.884789 + - - 1.263131 + - -0.847292 + - -0.884728 + - - 2.002497 + - 0.520301 + - -7.1e-05 + - - -0.180331 + - 1.195889 + - 0.8873 + - - -0.18039 + - 1.195788 + - -0.887375 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index e5cbd89007..8c26418d35 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.423297917300193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.515892 + - -1.009849 + - -0.119142 + - - 1.791695 + - -0.126457 + - -0.019846 + - - 0.848669 + - 1.002949 + - 0.114958 + - - -0.426628 + - 0.706441 + - -0.353974 + - - -1.114787 + - -0.263906 + - 0.419596 + - - -2.489167 + - -0.456031 + - -0.172846 + - - 1.229444 + - 1.837758 + - -0.473922 + - - 0.838818 + - 1.304663 + - 1.170935 + - - -0.555182 + - -1.207145 + - 0.414929 + - - -1.181561 + - 0.081741 + - 1.46012 + - - -3.042327 + - -1.197414 + - 0.405042 + - - -2.415326 + - -0.805306 + - -1.20283 + - - -3.048026 + - 0.48009 + - -0.162538 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index f65242dc91..24fcb7f32a 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.783218311949437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.040932 + - -0.585715 + - 2.0e-06 + - - 1.349276 + - 0.549019 + - -3.0e-06 + - - 0.015083 + - 0.711039 + - -1.4e-05 + - - -0.781442 + - -0.459551 + - -2.2e-05 + - - -2.232841 + - -0.043796 + - -3.4e-05 + - - 3.119577 + - -0.533595 + - 1.1e-05 + - - 1.585328 + - -1.56523 + - -2.0e-06 + - - 1.842492 + - 1.51398 + - 1.0e-06 + - - -0.543967 + - -1.060252 + - -0.885622 + - - -0.543982 + - -1.060254 + - 0.88558 + - - -2.463482 + - 0.549918 + - 0.884876 + - - -2.463467 + - 0.549919 + - -0.884947 + - - -2.872154 + - -0.927689 + - -4.0e-05 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index a7a2e96fb0..cfc8ea307f 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -99.41329214755822 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.130366 + - -0.876889 + - -3.0e-06 + - - 1.034178 + - 0.150612 + - 4.9e-05 + - - -0.172583 + - -0.431221 + - 6.3e-05 + - - -1.303013 + - 0.449251 + - 0.000112 + - - -2.5493 + - -0.401375 + - 0.000121 + - - 1.196825 + - 1.340374 + - 7.5e-05 + - - 2.039243 + - -1.514942 + - 0.879444 + - - 3.095149 + - -0.378028 + - -1.1e-05 + - - 2.039204 + - -1.514893 + - -0.879482 + - - -1.250776 + - 1.092037 + - -0.880458 + - - -1.250733 + - 1.091995 + - 0.880709 + - - -2.586896 + - -1.037328 + - 0.885107 + - - -3.431154 + - 0.24071 + - 0.000157 + - - -2.586938 + - -1.037287 + - -0.884893 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index 6a41e2dac1..621f569dae 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.313513321097084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.061974 + - -0.399654 + - -1.2e-05 + - - 1.008922 + - 0.683663 + - -7.1e-05 + - - -0.797572 + - -0.058257 + - 0.000463 + - - 1.978307 + - -1.03159 + - -0.88396 + - - 3.052706 + - 0.061939 + - -0.000324 + - - 1.97866 + - -1.03115 + - 0.884284 + - - 1.064903 + - 1.310994 + - 0.885462 + - - 1.064557 + - 1.31056 + - -0.885934 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index c3167da85c..e2190e13cd 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.76269667224437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.029689 + - 0.262119 + - -0.238427 + - - 1.557549 + - 0.33497 + - -0.558705 + - - 0.844909 + - -0.3332 + - 0.507873 + - - -0.647884 + - -0.820235 + - 0.273153 + - - -0.762902 + - -1.445224 + - -1.024694 + - - -1.257526 + - 0.689176 + - 0.107989 + - - -2.626386 + - 0.734937 + - -0.283986 + - - 3.245035 + - 0.742602 + - 0.716163 + - - 3.364986 + - -0.773968 + - -0.191528 + - - 3.596082 + - 0.774161 + - -1.017943 + - - 1.326055 + - -0.164348 + - -1.500142 + - - 1.204588 + - 1.365402 + - -0.607116 + - - -2.755134 + - 0.331187 + - -1.288896 + - - -2.910325 + - 1.784524 + - -0.266893 + - - -3.256557 + - 0.181297 + - 0.418476 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index 2b5ecf2168..9b9b1de2db 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.52094459271754 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.445569 + - -0.220131 + - 0.714856 + - - -1.517065 + - -0.840108 + - -0.318822 + - - -0.645072 + - 0.166025 + - -1.063058 + - - 0.470803 + - 1.165016 + - -0.041815 + - - 1.457928 + - -0.10482 + - 0.788476 + - - 2.250628 + - -1.011464 + - -0.138437 + - - -1.88064 + - 0.297814 + - 1.490823 + - - -3.062544 + - -0.983252 + - 1.191412 + - - -3.112715 + - 0.510191 + - 0.250918 + - - -2.106572 + - -1.378032 + - -1.067546 + - - -0.881755 + - -1.592929 + - 0.156554 + - - -0.065502 + - -0.336454 + - -1.839063 + - - -1.271395 + - 0.907221 + - -1.565054 + - - 2.130339 + - 0.466288 + - 1.430734 + - - 0.814376 + - -0.68976 + - 1.448434 + - - 2.8758 + - -1.693445 + - 0.442141 + - - 1.592008 + - -1.619692 + - -0.760547 + - - 2.894338 + - -0.427501 + - -0.797157 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index cdb353b2b1..66447abad7 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -58,6 +58,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.700531182860754 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.691315 + - 6.2e-05 + - -0.002869 + - - 0.790352 + - 6.6e-05 + - -0.0205 + - - -1.102342 + - -0.879713 + - -0.502477 + - - -1.102116 + - 0.890748 + - -0.482943 + - - -1.084881 + - -0.011225 + - 1.024053 + - - 1.346043 + - -0.92639 + - 0.028234 + - - 1.346285 + - 0.925095 + - 0.048389 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index 58389b7b73..bf3162e194 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.110475806226724 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.306996 + - 0.007287 + - -0.236792 + - - 1.620515 + - 1.202378 + - -0.084422 + - - 0.263202 + - 1.193788 + - 0.197488 + - - -0.432644 + - -0.003428 + - 0.332551 + - - 0.268483 + - -1.195178 + - 0.178046 + - - 1.625831 + - -1.193144 + - -0.103911 + - - -1.916647 + - -0.008709 + - 0.589366 + - - -2.727718 + - 0.002411 + - -0.706867 + - - 3.367568 + - 0.011401 + - -0.454052 + - - 2.14447 + - 2.145155 + - -0.181878 + - - -0.266289 + - 2.132556 + - 0.318386 + - - -0.256835 + - -2.138126 + - 0.283612 + - - 2.153948 + - -2.131882 + - -0.216683 + - - -2.181593 + - -0.89158 + - 1.175972 + - - -2.184868 + - 0.861608 + - 1.193009 + - - -2.494663 + - -0.872564 + - -1.316521 + - - -2.497879 + - 0.889915 + - -1.299393 + - - -3.799158 + - -0.001546 + - -0.499285 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 92586efbc1..691b7f5fa2 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.494234317618003 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.44001 + - -0.345629 + - 0.076435 + - - 1.31077 + - 0.623734 + - -0.249327 + - - -0.009718 + - 0.212478 + - 0.368087 + - - -0.703758 + - -1.073148 + - -0.141271 + - - -2.058568 + - -0.345179 + - -0.014562 + - - -1.290609 + - 0.9934 + - -0.001692 + - - 3.378295 + - -0.038357 + - -0.387977 + - - 2.205181 + - -1.351505 + - -0.279379 + - - 2.604169 + - -0.406365 + - 1.15492 + - - 1.573407 + - 1.629448 + - 0.094047 + - - 1.185579 + - 0.69115 + - -1.335515 + - - 0.091406 + - 0.16514 + - 1.457031 + - - -0.562124 + - -1.99291 + - 0.425773 + - - -0.448092 + - -1.263172 + - -1.186824 + - - -2.532427 + - -0.544985 + - 0.947272 + - - -2.792971 + - -0.500795 + - -0.804034 + - - -1.210868 + - 1.418135 + - -1.005093 + - - -1.629094 + - 1.771995 + - 0.68182 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index e832fd8710..b5e2bb0bf8 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -86.77740714406691 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.437041 + - -0.565783 + - -0.186925 + - - 0.730426 + - 0.56226 + - 0.270218 + - - -0.682142 + - 0.594796 + - -0.267001 + - - -1.335204 + - -0.568376 + - 0.215599 + - - 0.887853 + - -1.331096 + - 0.001813 + - - 1.272925 + - 1.444479 + - -0.073316 + - - 0.696403 + - 0.588743 + - 1.367256 + - - -0.653082 + - 0.598788 + - -1.362459 + - - -1.189217 + - 1.504524 + - 0.07724 + - - -2.151812 + - -0.698035 + - -0.2655 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 7be9bc75bb..96617cae4e 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.012518682709963 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.660851 + - -3.7e-05 + - 0.0 + - - -0.660872 + - 7.0e-06 + - -2.0e-06 + - - 1.229272 + - 0.922529 + - 0.0 + - - 1.229211 + - -0.922641 + - 0.0 + - - -1.229231 + - 0.922611 + - -2.0e-06 + - - -1.229293 + - -0.922559 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index 92ead0355d..cafa277932 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.089588025547537 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.460764 + - -0.556074 + - -0.232684 + - - 0.722849 + - 0.584964 + - 0.283543 + - - -0.679961 + - 0.597522 + - -0.298901 + - - -1.412847 + - -0.591293 + - 0.12888 + - - 2.339709 + - -0.674845 + - 0.250635 + - - 0.90677 + - -1.391509 + - -0.087752 + - - 1.234717 + - 1.505739 + - -0.008362 + - - 0.642043 + - 0.598607 + - 1.383214 + - - -0.599695 + - 0.569655 + - -1.387639 + - - -1.175429 + - 1.538534 + - -0.024796 + - - -1.691386 + - -0.510464 + - 1.098017 + - - -2.251902 + - -0.721974 + - -0.417281 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index e36e8615d7..aa30c92b65 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.32947021982666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.83931 + - 0.154997 + - -0.000524 + - - -0.611524 + - -0.024924 + - -0.000114 + - - 1.681009 + - -0.524392 + - 0.00065 + - - -0.956078 + - -0.576844 + - -0.884751 + - - -1.125337 + - 0.940314 + - -0.00184 + - - -0.955978 + - -0.573625 + - 0.886562 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index fe9c0420ba..a3125c3235 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -46,6 +46,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 121.45164446903887 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.934726 + - 1.0e-06 + - -0.047055 + - - 0.499619 + - 0.0 + - -0.016998 + - - 0.569285 + - -1.2e-05 + - 1.095418 + - - 1.004958 + - -0.909503 + - -0.366393 + - - 1.004959 + - 0.909509 + - -0.366374 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 29da5042dd..69b10d2d14 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -39,6 +39,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.1396502715905896 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.247175 + - -0.100848 + - 0.0 + - - 0.001671 + - 0.021635 + - 0.0 + - - -1.213743 + - 0.006162 + - 0.0 + - - 2.150294 + - 0.469101 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index 02bd355748..f01542045e 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -39,6 +39,40 @@ calculated_data: - C - F - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.07483659110628 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.284098 + - - 0.0 + - 0.0 + - 0.094054 + - - 0.0 + - 0.0 + - -1.176339 + - - 0.0 + - 0.0 + - 2.346184 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index 0fae67db6c..e82cd172bf 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.555156315640772 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.823186 + - 3.0e-06 + - 0.0 + - - 1.127561 + - 1.200179 + - 0.0 + - - -0.259137 + - 1.209644 + - 0.0 + - - -0.925542 + - -3.0e-06 + - 0.0 + - - -0.259133 + - -1.209647 + - 0.0 + - - 1.127565 + - -1.200177 + - 0.0 + - - -2.266492 + - -5.0e-06 + - 0.0 + - - 2.905135 + - 4.0e-06 + - 0.0 + - - 1.665721 + - 2.139409 + - 0.0 + - - -0.823057 + - 2.132603 + - 0.0 + - - -0.823049 + - -2.132608 + - 0.0 + - - 1.665728 + - -2.139405 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index 4240386b3b..b9e5ef3cdf 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -34,6 +34,35 @@ calculated_data: - F - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.820198748914422 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.184176 + - -0.172902 + - 0.0 + - - -0.237894 + - 0.506205 + - 0.0 + - - -1.092367 + - -0.311796 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index ac28490b38..d10a522579 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.51704338731153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.188338 + - -0.223739 + - 0.0 + - - -0.109291 + - 0.544136 + - 0.0 + - - -1.183662 + - -0.334751 + - 6.0e-06 + - - 2.029097 + - 0.472749 + - -5.0e-06 + - - 1.262702 + - -0.854677 + - -0.886148 + - - 1.262706 + - -0.85467 + - 0.886153 + - - -0.203031 + - 1.173216 + - 0.888715 + - - -0.203035 + - 1.173209 + - -0.88872 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 91cab4632a..17cd560088 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -45,6 +45,45 @@ calculated_data: - F - F - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -168.81756694893838 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.1e-05 + - 1.8e-05 + - -0.337149 + - - 0.590744 + - -1.100237 + - 0.127072 + - - -1.248222 + - 0.038539 + - 0.127203 + - - 0.657469 + - 1.061725 + - 0.127166 + - - -8.0e-05 + - 6.8e-05 + - -1.428757 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index 5c14804eb4..0b28b5eb3c 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -34,6 +34,35 @@ calculated_data: - F - C - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.158549431803294 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.092188 + - -0.120428 + - 0.0 + - - -0.121789 + - 0.400765 + - 0.0 + - - -1.138508 + - -0.164359 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index 30a08a2aab..a20c642d1d 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -34,6 +34,35 @@ calculated_data: - C - F - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.668215023499144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.694919 + - 0.187172 + - 0.0 + - - -0.588112 + - -0.0286 + - 0.0 + - - 1.115914 + - -0.854781 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index f50bb6980a..b0f3020b7f 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - C - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.87661933697666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.761475 + - - 0.0 + - 0.0 + - -0.507176 + isotopes: + - 12 + - 19 + symbols: + - C + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 6ded1701e0..39f9d09b8e 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - O - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.98998624353586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.704113 + - - 0.0 + - 0.0 + - -0.625493 + isotopes: + - 16 + - 19 + symbols: + - O + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index f9421fcb42..df46c8d997 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -39,6 +39,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.98813823133345 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.523646 + - - 0.0 + - 0.0 + - -0.67142 + - - 0.939215 + - 0.0 + - 1.109726 + - - -0.939215 + - 0.0 + - 1.109726 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 439427c219..8bec71fe34 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -39,6 +39,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -104.085175449745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.311744 + - - -1.130284 + - 0.0 + - -0.208339 + - - 1.130284 + - 0.0 + - -0.208339 + - - 0.0 + - 0.0 + - 1.452086 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index 682bbd01ab..38cfb81847 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -45,6 +45,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.85396409506166 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.129976 + - -0.398719 + - 0.000181 + - - -1.125164 + - 0.260402 + - 6.1e-05 + - - 1.113208 + - 0.089525 + - 0.000397 + - - -0.10029 + - -1.49574 + - 0.000131 + - - 1.049314 + - 1.053961 + - 0.000434 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index 4540d116b8..b529ef6d80 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -33,6 +33,35 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.679253902493464 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.589448 + - 0.220462 + - 0.0 + - - -0.608372 + - -0.049989 + - 0.0 + - - 1.25027 + - -0.841067 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 1d07ea572b..4ad3f052bb 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -39,6 +39,40 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.41451353164607 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.682426 + - -0.425446 + - 0.0 + - - 1.582672 + - 0.329584 + - 0.0 + - - -1.014509 + - 0.076912 + - 0.0 + - - 0.749106 + - -1.519804 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 294df1ac01..5eafbb2a66 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -39,6 +39,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.8048583553209 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.082874 + - -0.193281 + - 0.0 + - - -0.126688 + - 0.375484 + - 0.0 + - - -1.12196 + - -0.246081 + - 0.0 + - - -0.016474 + - 1.465685 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index 4adcf86140..8adc48d9a9 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -34,6 +34,35 @@ calculated_data: - C - H - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.74039254065984 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.558064 + - -0.172554 + - 0.0 + - - 1.359756 + - 0.61371 + - 0.0 + - - -0.588649 + - 0.052937 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index 5f4a9debb8..a00d5f9a2f 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -40,6 +40,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.55817758631748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.055105 + - -0.221455 + - -6.0e-06 + - - -1.168075 + - 0.211057 + - 6.0e-06 + - - 1.143438 + - 0.120862 + - 4.0e-06 + - - 0.079745 + - -1.372561 + - -3.8e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index 6cf582609c..e0cdae593f 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -39,6 +39,40 @@ calculated_data: - N - C - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.82659211850713 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.075629 + - -0.119857 + - 0.0 + - - -0.233653 + - 0.02493 + - 0.0 + - - -1.399669 + - 0.003573 + - 0.0 + - - 1.438867 + - 0.774868 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 2100a05e05..9ebf2b45d2 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.57981587077688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.090218 + - -1.2e-05 + - 0.0 + - - 0.758176 + - -2.0e-06 + - 0.0 + - - -0.126397 + - 1.173887 + - 0.0 + - - -1.395034 + - 0.735079 + - 0.0 + - - -1.395045 + - -0.735051 + - 0.0 + - - -0.126415 + - -1.173878 + - 0.0 + - - 2.653566 + - 0.925354 + - 0.0 + - - 2.653552 + - -0.925386 + - 0.0 + - - 0.216411 + - 2.197498 + - 0.0 + - - -2.285136 + - 1.347539 + - 0.0 + - - -2.285156 + - -1.347498 + - 0.0 + - - 0.216379 + - -2.197494 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index 332d7b6642..1314eabc36 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.3765499860785275 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000256 + - -1.14991 + - 0.0 + - - -1.085601 + - -0.346321 + - 0.0 + - - -0.715102 + - 0.952729 + - 0.0 + - - 0.714705 + - 0.953038 + - 0.0 + - - 1.085765 + - -0.345851 + - 0.0 + - - -2.04114 + - -0.841286 + - 0.0 + - - -1.371921 + - 1.806036 + - 0.0 + - - 1.371156 + - 1.806629 + - 0.0 + - - 2.041518 + - -0.840403 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index 754c3e85bb..41aa9ba021 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -51,6 +51,50 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.50482126025933 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.71317 + - -0.170075 + - 0.0 + - - 0.655782 + - 0.389052 + - 0.0 + - - -0.655786 + - -0.389054 + - 0.0 + - - -1.713174 + - 0.170073 + - 0.0 + - - 0.544324 + - 1.489847 + - 0.0 + - - -0.544328 + - -1.489849 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index df09f2d92f..9c423c70ae 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.51970130831355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.703659 + - 0.071235 + - 0.095465 + - - -0.70365 + - 0.071347 + - -0.09538 + - - 1.140566 + - 0.320772 + - -0.779514 + - - 1.056648 + - -0.83254 + - 0.385817 + - - -1.056655 + - -0.832122 + - -0.386662 + - - -1.140551 + - 0.319992 + - 0.779856 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index e51029d12b..0c7c60bc2b 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.59191785742378 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.182004 + - 0.269659 + - 0.00084 + - - 0.858895 + - 0.693724 + - 0.000379 + - - -0.174031 + - -0.184916 + - -0.000103 + - - 0.170465 + - -1.478501 + - -8.8e-05 + - - -1.748349 + - 0.362451 + - -0.000661 + - - 2.663418 + - 0.592889 + - 0.829208 + - - 2.664044 + - 0.593038 + - -0.827106 + - - 0.614575 + - 1.670336 + - 0.000367 + - - -0.5615 + - -2.161649 + - -0.000436 + - - 1.14186 + - -1.73872 + - 0.000261 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index bec699b952..4b958f1095 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -46,6 +46,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.76564868867704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.591647 + - -0.025644 + - 0.069745 + - - -0.734177 + - 0.151488 + - -0.025488 + - - 1.017047 + - -0.902339 + - -0.196449 + - - 1.130755 + - 0.79411 + - -0.153448 + - - -1.148917 + - -0.77901 + - 0.025418 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index fce73f108c..dee2c494ed 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -39,6 +39,40 @@ calculated_data: - N - N - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.84864144406687 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110995 + - -0.134901 + - 0.0 + - - -0.110509 + - 0.017764 + - 0.0 + - - -1.229502 + - 0.009478 + - 0.0 + - - 1.574076 + - 0.769402 + - 0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index ec3e824ac9..7f13c83848 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Br - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.443015210412174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.03962 + - - 0.0 + - 0.0 + - -1.379188 + isotopes: + - 79 + - 1 + symbols: + - Br + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index 49cc119a01..cc9bcc5b00 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Cl - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.136646732205175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.070661 + - - 0.0 + - 0.0 + - -1.207613 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index c655d3155f..95bb7a61c8 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -33,6 +33,35 @@ calculated_data: - C - N - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.48998781866039 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.495425 + - - 0.0 + - 0.0 + - 0.648128 + - - 0.0 + - 0.0 + - -1.563045 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index e6b6b3add2..19458a0e77 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - F - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.88911614851808 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.089559 + - - 0.0 + - 0.0 + - -0.828457 + isotopes: + - 19 + - 1 + symbols: + - F + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index 0898c2030c..35760db2b0 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -33,6 +33,35 @@ calculated_data: - C - N - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.51291021009999 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.735077 + - - 0.0 + - 0.0 + - -0.427434 + - - 0.0 + - 0.0 + - -1.423334 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index 9ed5aedeb1..acf1a66976 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -39,6 +39,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.58162803267757 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.702619 + - -0.117247 + - -0.047044 + - - 0.702619 + - 0.117247 + - -0.047044 + - - -1.017667 + - 0.634429 + - 0.465162 + - - 1.017667 + - -0.634429 + - 0.465162 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index 0f48ba21dd..5077142228 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -33,6 +33,35 @@ calculated_data: - S - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.439650285057911 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.100466 + - - -0.968987 + - 0.0 + - -0.823098 + - - 0.968987 + - 0.0 + - -0.823098 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index d8b84bf6a5..b753a3a0db 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.135684270236268 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.106989 + - - 0.0 + - 0.0 + - -0.857528 + isotopes: + - 16 + - 1 + symbols: + - O + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 2e6e6a9f46..09254e5250 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -40,6 +40,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.35874196092426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110267 + - -0.020227 + - 0.0 + - - -0.133055 + - 0.419283 + - 0.0 + - - -1.152763 + - -0.171532 + - 0.0 + - - 1.110452 + - -0.992255 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 7170af7d7f..fc2013b0d3 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.572849747130403 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.106722 + - - 0.0 + - 0.0 + - -0.864241 + isotopes: + - 16 + - 1 + symbols: + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 9b9ecc8000..49b2ee0164 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.981923173433234 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.678358 + - -1.9e-05 + - -0.149546 + - - 0.715472 + - 7.0e-06 + - 0.139026 + - - -1.041248 + - -0.811925 + - 0.338922 + - - -1.041244 + - 0.811988 + - 0.338758 + - - 1.115433 + - -8.0e-05 + - -0.731715 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index 77e3e2021b..9d8a73bafd 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -46,6 +46,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.4650147844353616 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.679608 + - -0.028901 + - 0.073317 + - - -0.665182 + - 0.12379 + - -0.028778 + - - 1.234924 + - 0.88262 + - -0.086926 + - - 1.116034 + - -0.996549 + - -0.143203 + - - -1.095726 + - -0.728285 + - 0.052253 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index 72dc1acf56..0b2df6bd84 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -40,6 +40,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.831374146988672 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.701176 + - 0.224915 + - 0.0 + - - -0.544676 + - -0.152843 + - 0.0 + - - 1.249338 + - -0.744456 + - 0.0 + - - -1.107728 + - 0.630853 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index 3c2efcea0a..ec55c8c290 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 170.58377264493706 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.620793 + - -0.034314 + - 0.0 + - - -0.608205 + - 0.128179 + - 0.0 + - - 1.069384 + - -1.030104 + - 0.0 + - - 1.221671 + - 0.874844 + - 0.0 + - - -1.152997 + - -0.684302 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index ecdefd8796..a89454f687 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -39,6 +39,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 146.00422115075364 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.099401 + - 0.104945 + - 0.0 + - - -0.110409 + - -0.010965 + - 0.0 + - - -1.228421 + - -0.014609 + - 0.0 + - - 1.676461 + - -0.690629 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index bf17d44c0d..da67b2f708 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - Br - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.043934583562706 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.336695 + - - 0.0 + - 0.0 + - -1.464333 + isotopes: + - 79 + - 16 + symbols: + - Br + - O charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index 056805d20e..35968290de 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -33,6 +33,35 @@ calculated_data: - O - Br - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.210408135686055 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.435138 + - 0.115946 + - 0.0 + - - -0.375345 + - -0.004777 + - 0.0 + - - 1.731888 + - -0.799738 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index 6ce1e496e7..3515bfbff5 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -33,6 +33,35 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.68479790722425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.083924 + - 0.117096 + - 0.0 + - - -0.588316 + - -0.009529 + - 0.0 + - - 1.383204 + - -0.79834 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 3cc6be83c5..dccbbd6c67 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -33,6 +33,35 @@ calculated_data: - O - F - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.46533512097149 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.687195 + - 0.118143 + - 0.0 + - - -0.712847 + - -0.015889 + - 0.0 + - - 0.932021 + - -0.817278 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 7676ac40b1..049675ad54 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -27,6 +27,30 @@ calculated_data: symbols: - O - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.14149219074618 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.792183 + - - 0.0 + - 0.0 + - -0.704213 + isotopes: + - 16 + - 19 + symbols: + - O + - F charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index 7174d42fbc..d3b19ef9df 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - N - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 83.11247549364084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.130446 + - - 0.0 + - 0.0 + - -0.908137 + isotopes: + - 14 + - 1 + symbols: + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index 8d806690e9..8a42271855 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -40,6 +40,40 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.81580305268582 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.631924 + - 0.123475 + - 0.0 + - - -0.584459 + - 0.098345 + - 0.0 + - - 1.406131 + - -0.6548 + - 0.0 + - - -1.105021 + - -0.781631 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index d40a75999a..c7f1b24366 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.8693374257414928 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.268872 + - -0.676167 + - -0.000254 + - - -1.0e-06 + - 0.125104 + - -5.0e-06 + - - -7.0e-06 + - 1.452109 + - -6.0e-05 + - - -1.268867 + - -0.676178 + - 0.00031 + - - 1.312759 + - -1.327378 + - -0.877966 + - - 1.313151 + - -1.327303 + - 0.877494 + - - 2.151788 + - -0.03767 + - -0.000479 + - - -0.924129 + - 2.017996 + - 0.000123 + - - 0.92411 + - 2.018004 + - -0.000289 + - - -2.151789 + - -0.037689 + - 0.000483 + - - -1.31314 + - -1.327386 + - -0.877385 + - - -1.312747 + - -1.327318 + - 0.878075 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 99aee7502b..df7e37c951 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -39,6 +39,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.987474383883956 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.152429 + - -0.113999 + - 0.0 + - - -0.047599 + - 0.018772 + - 0.0 + - - -1.207029 + - 0.010461 + - 0.0 + - - 1.822979 + - 0.63191 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index 45db32a120..cbe273f272 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -39,6 +39,40 @@ calculated_data: - N - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.2162323592971 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.171048 + - - 0.0 + - 0.0 + - 0.01959 + - - 0.0 + - 0.0 + - -1.172497 + - - 0.0 + - 0.0 + - 2.232213 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index e7cf05ec78..d89e30bc4f 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.486084585981143 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.650336 + - -1.39645 + - -2.6e-05 + - - -0.516612 + - 0.098249 + - -1.5e-05 + - - -1.581388 + - 0.89974 + - -3.1e-05 + - - 0.830386 + - 0.679616 + - 1.5e-05 + - - 1.970206 + - -0.003666 + - 3.5e-05 + - - -1.697543 + - -1.695453 + - -4.9e-05 + - - -0.168532 + - -1.830552 + - -0.879466 + - - -0.168569 + - -1.830562 + - 0.879429 + - - -2.589929 + - 0.505075 + - -5.4e-05 + - - -1.473762 + - 1.977995 + - -2.3e-05 + - - 0.86928 + - 1.765151 + - 2.1e-05 + - - 1.99434 + - -1.08668 + - 3.0e-05 + - - 2.925416 + - 0.504945 + - 5.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index cb9bcfcbee..f72c7cf50e 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -45,6 +45,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.899981212160684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.203377 + - - 0.0 + - 0.0 + - -0.103642 + - - 0.0 + - 0.0 + - -1.258502 + - - 0.939888 + - 0.0 + - 1.732407 + - - -0.939888 + - 0.0 + - 1.732407 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index 77d6433189..f959ae7e83 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -57,6 +57,55 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.20533150239203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.187751 + - -0.585341 + - 0.0 + - - 1.21788 + - 0.022995 + - 0.0 + - - 5.0e-06 + - 0.832546 + - 0.0 + - - -1.217874 + - 0.023001 + - 0.0 + - - -2.187748 + - -0.585331 + - 0.0 + - - 6.0e-06 + - 1.477531 + - -0.881397 + - - 6.0e-06 + - 1.477531 + - 0.881397 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index e3c1daa4d8..59d422c745 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.51841724153006 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.334234 + - 0.0 + - 0.977863 + - - 1.17875 + - 0.0 + - 0.304233 + - - 1.207478 + - 0.0 + - -1.076927 + - - 0.0 + - 0.0 + - -1.758284 + - - -1.207478 + - 0.0 + - -1.076927 + - - -1.17875 + - 0.0 + - 0.304233 + - - -2.334234 + - 0.0 + - 0.977863 + - - 0.0 + - 0.0 + - 1.024547 + - - 2.155775 + - 0.0 + - -1.59545 + - - 0.0 + - 0.0 + - -2.840315 + - - -2.155775 + - 0.0 + - -1.59545 + - - 0.0 + - 0.0 + - 2.104988 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index d8e471d74b..bb950921c1 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.09627289654711 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.3e-05 + - 1.0e-06 + - -8.0e-06 + - - -0.214603 + - -0.892239 + - -0.586252 + - - -0.532118 + - -0.052374 + - 0.948648 + - - 1.070859 + - 0.062359 + - 0.187397 + - - -0.324284 + - 0.882241 + - -0.549847 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index bb3c031c02..9743fa13e8 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.435905914257915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.149669 + - -0.019813 + - -3.8e-05 + - - -0.657861 + - 0.08619 + - -0.000179 + - - 1.517367 + - -0.521075 + - 0.892866 + - - 1.517474 + - -0.521624 + - -0.89259 + - - 1.516269 + - 1.00539 + - -0.000331 + - - -0.901735 + - -1.230011 + - 0.000237 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index c2d422a315..c675dcb754 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -39,6 +39,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.63172475220902 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-05 + - -1.0e-05 + - -0.15359 + - - 0.345025 + - -0.95548 + - 0.298489 + - - -0.999901 + - 0.178917 + - 0.298581 + - - 0.654946 + - 0.776483 + - 0.298546 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index 441c2bac5f..7700585437 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.390805867721465 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.583169 + - -0.030039 + - 0.0 + - - -0.66385 + - 0.15375 + - 0.0 + - - 1.243337 + - 0.837603 + - 0.0 + - - 1.068261 + - -1.011342 + - 0.0 + - - -1.165419 + - -0.733533 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index f6b44958e4..e3d3f84960 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.50023624242214 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659709 + - -0.020405 + - -1.4e-05 + - - -0.743498 + - 0.121564 + - -5.8e-05 + - - 1.023505 + - -0.544904 + - 0.890883 + - - 1.082081 + - 0.983593 + - -0.000184 + - - 1.023529 + - -0.545215 + - -0.890718 + - - -1.140431 + - -0.749267 + - 8.0e-05 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index 5944f1c1d6..444f24c008 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.74688290807505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.525902 + - -1.9e-05 + - 9.0e-06 + - - 0.791795 + - 9.1e-05 + - -8.0e-05 + - - -1.034975 + - -0.667379 + - -0.776673 + - - -1.035083 + - 1.006249 + - -0.189476 + - - -1.034916 + - -0.339054 + - 0.966304 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index dfc8993a51..a20386df7f 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -46,6 +46,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.567136636733085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.570533 + - 5.0e-06 + - -0.01385 + - - 0.786261 + - -1.8e-05 + - -0.006207 + - - -1.001741 + - -0.908189 + - -0.456659 + - - -0.868502 + - 0.000411 + - 1.051731 + - - -1.001705 + - 0.907885 + - -0.457338 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 9552cd01c3..113b408779 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.919699147903893 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.159198 + - -0.6219 + - 0.093425 + - - 1.247605 + - 0.06167 + - -0.03439 + - - 0.062363 + - 0.926656 + - -0.205231 + - - -1.071674 + - 0.426534 + - 0.427745 + - - -1.55332 + - -0.77506 + - -0.135072 + - - -0.096847 + - 1.06531 + - -1.283076 + - - 0.28113 + - 1.89948 + - 0.235464 + - - -1.79692 + - -0.642673 + - -1.196111 + - - -2.456704 + - -1.037076 + - 0.410706 + - - -0.823294 + - -1.585294 + - -0.034082 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index 4d35c35c39..ffe12e5f4f 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.65453668712263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.515561 + - 1.1e-05 + - -8.0e-06 + - - 0.420699 + - 3.1e-05 + - 3.1e-05 + - - -1.851432 + - 0.506539 + - -0.898818 + - - -1.851492 + - 0.525118 + - 0.888054 + - - -1.851461 + - -1.031639 + - 0.010717 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index b95ecb61a8..0296bda556 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.182516411185276 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.63079 + - 5.0e-06 + - 3.5e-05 + - - -0.747869 + - -9.0e-06 + - -2.8e-05 + - - 0.985917 + - 0.893731 + - -0.515807 + - - 0.985832 + - -0.00012 + - 1.031977 + - - 0.985901 + - -0.893606 + - -0.516017 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index 1bd9db92b9..ba0ef0a899 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -80.90645626346593 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.355279 + - -0.400015 + - -0.000155 + - - 0.468504 + - 0.719941 + - -0.00053 + - - -0.829444 + - 0.429881 + - 0.000154 + - - -1.3006 + - -0.668827 + - 0.00104 + - - 1.195668 + - -1.012785 + - -0.887108 + - - 2.358342 + - 0.016858 + - -0.00082 + - - 1.196368 + - -1.011635 + - 0.887717 + - - -1.410241 + - 1.361713 + - -0.000221 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index 632c0aa8cf..f42e46f1c1 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.060929298496166 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115719 + - -0.223396 + - -0.020823 + - - -0.024306 + - 0.599561 + - 0.026208 + - - -1.155986 + - -0.261257 + - 0.102784 + - - 1.959963 + - 0.46708 + - -0.029036 + - - 1.131391 + - -0.83685 + - -0.927202 + - - 1.174165 + - -0.866291 + - 0.860965 + - - -1.570665 + - -0.105184 + - -0.752557 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index 280f2e6d41..598999a640 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.511959851822052 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.458882 + - -1.238647 + - 0.00023 + - - -0.61276 + - -0.049247 + - 3.1e-05 + - - -1.621045 + - 0.583731 + - -6.3e-05 + - - 0.525969 + - 0.743646 + - -0.000118 + - - 1.746773 + - 0.005294 + - -8.0e-06 + - - 1.83127 + - -0.612721 + - 0.892647 + - - 1.831245 + - -0.613025 + - -0.892455 + - - 2.510206 + - 0.779288 + - -0.000151 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index 2fb5babba2..b49ce7489c 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.600685412949494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.626621 + - -0.13454 + - -7.5e-05 + - - 0.35535 + - 0.50359 + - -0.00038 + - - -0.671612 + - -0.43305 + - 0.000331 + - - -1.715653 + - 0.082638 + - 7.5e-05 + - - 2.170703 + - 0.174041 + - -0.892289 + - - 1.498131 + - -1.217554 + - 0.000788 + - - 2.170954 + - 0.175433 + - 0.891501 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index 9d2bede380..1f17521853 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.44766955744232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.982271 + - -0.723656 + - -0.136822 + - - 1.32013 + - 0.596754 + - 0.233754 + - - -0.107879 + - 0.706558 + - -0.259512 + - - -0.89308 + - -0.281255 + - 0.360764 + - - -2.224322 + - -0.268301 + - -0.070164 + - - 1.434358 + - -1.563798 + - 0.289739 + - - 2.008505 + - -0.855593 + - -1.221364 + - - 3.008884 + - -0.76429 + - 0.230124 + - - 1.323284 + - 0.726983 + - 1.319015 + - - 1.885849 + - 1.432555 + - -0.187239 + - - -0.514285 + - 1.703575 + - -0.033874 + - - -0.141672 + - 0.578826 + - -1.353266 + - - -2.7517 + - -1.059264 + - 0.461456 + - - -2.299791 + - -0.453579 + - -1.150266 + - - -2.709702 + - 0.692563 + - 0.149002 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 152c8972f2..aef1258c40 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -40,6 +40,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.13888389288146 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - 9.8e-05 + - 0.0 + - - -0.948619 + - -0.514931 + - 0.0 + - - 0.02834 + - 1.079131 + - 0.0 + - - 0.920287 + - -0.564015 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index 34893651e6..01f83264a3 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.5088429737637 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.597958 + - -0.016238 + - -1.4e-05 + - - -0.812749 + - 0.149773 + - -4.6e-05 + - - 1.078068 + - -0.547169 + - -0.882799 + - - 1.091997 + - 0.975059 + - -0.000138 + - - 1.078055 + - -0.546943 + - 0.882914 + - - -1.2125 + - -0.7937 + - 7.1e-05 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index db18a96ade..57a203b2d0 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.68915946383505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.624517 + - -0.012902 + - 7.2e-05 + - - -0.797958 + - 0.153333 + - 0.000758 + - - 0.960625 + - -0.58232 + - -0.878727 + - - 1.125357 + - 0.955283 + - 0.001651 + - - 0.961109 + - -0.585433 + - 0.876662 + - - -1.209795 + - -0.783179 + - -0.000788 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 761b162d4d..5098ac8279 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.509349597587894 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.703466 + - 3.0e-06 + - 0.018034 + - - 0.746322 + - 1.1e-05 + - -0.119349 + - - -1.113257 + - 0.877787 + - -0.48398 + - - -1.072075 + - -4.5e-05 + - 1.05261 + - - -1.113256 + - -0.877734 + - -0.484062 + - - 1.148228 + - 0.812488 + - 0.32734 + - - 1.14823 + - -0.812505 + - 0.327269 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index a60393951f..23c48ee39a 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -123,6 +123,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.98230838467118 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.216441 + - 1.1e-05 + - 0.050536 + - - -0.754815 + - 1.1e-05 + - -0.361485 + - - 0.054058 + - -1.189114 + - 0.159339 + - - 1.520835 + - -0.775236 + - -0.029425 + - - 1.520843 + - 0.775232 + - -0.029385 + - - 0.054065 + - 1.189117 + - 0.15937 + - - -2.73654 + - 0.882499 + - -0.32804 + - - -2.307551 + - -3.0e-06 + - 1.140375 + - - -2.736547 + - -0.882464 + - -0.328063 + - - -0.695239 + - 2.4e-05 + - -1.456954 + - - -0.168877 + - -1.325228 + - 1.222957 + - - -0.192537 + - -2.125339 + - -0.344236 + - - 2.161957 + - -1.187488 + - 0.750034 + - - 1.900831 + - -1.152849 + - -0.9802 + - - 1.900868 + - 1.152892 + - -0.98013 + - - 2.16195 + - 1.187434 + - 0.750113 + - - -0.16888 + - 1.325213 + - 1.222988 + - - -0.192516 + - 2.125354 + - -0.344189 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index 85b071b423..0bff2ed779 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -45,6 +45,45 @@ calculated_data: - F - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -109.46031735668134 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.500429 + - - -1.098813 + - 0.0 + - -0.288634 + - - 1.098813 + - 0.0 + - -0.288634 + - - 0.0 + - -0.911346 + - 1.102731 + - - 0.0 + - 0.911346 + - 1.102731 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 8e78f83e87..36cb2ba68b 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -34,6 +34,35 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 94.1760937228023 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.111979 + - - -0.995383 + - 0.0 + - -0.306474 + - - 0.995383 + - 0.0 + - -0.306474 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index 322159885d..05d429c96d 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -40,6 +40,40 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.18566485218622 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.500205 + - - 0.0 + - 0.0 + - -0.735901 + - - 0.93718 + - 0.0 + - 1.070865 + - - -0.93718 + - 0.0 + - 1.070865 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index f26e216c4d..35d8da0a53 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - C - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 145.42789848185788 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.161381 + - - 0.0 + - 0.0 + - -0.961415 + isotopes: + - 12 + - 1 + symbols: + - C + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index 74ac615636..4a435bbcf3 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -39,6 +39,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 260.95816391217255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7e-05 + - 0.000105 + - 0.0 + - - 0.076537 + - 1.089283 + - 0.0 + - - -0.981498 + - -0.478219 + - 0.0 + - - 0.905021 + - -0.610748 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index f733a585ce..aae16e791b 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.081284850072946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.03406 + - -0.215081 + - -2.0e-06 + - - -0.061473 + - 0.605575 + - -5.0e-06 + - - -1.219987 + - -0.276158 + - 8.0e-06 + - - 1.057077 + - -0.876517 + - -0.888236 + - - 1.943866 + - 0.412605 + - -1.2e-05 + - - 1.057085 + - -0.8765 + - 0.888245 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index 80c7e548b2..b278e02b78 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.01236537136371 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.083248 + - -0.181802 + - -3.0e-05 + - - -0.158115 + - 0.537332 + - -0.000148 + - - -1.174229 + - -0.272883 + - 0.000187 + - - 1.139916 + - -0.798923 + - 0.895724 + - - 1.139761 + - -0.799482 + - -0.895409 + - - 1.863847 + - 0.576194 + - -0.000334 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 3cf3bba8bf..44a0c41fb7 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.347890783401652 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.768652 + - -0.296362 + - 0.178396 + - - -0.507684 + - 0.161928 + - -0.501594 + - - 1.08408 + - -0.525063 + - 0.049599 + - - 0.381646 + - 1.141877 + - 0.153652 + - - -1.621154 + - -0.367956 + - 1.256616 + - - -2.57797 + - 0.412223 + - -0.017463 + - - -2.078292 + - -1.274891 + - -0.189465 + - - -0.573684 + - 0.239944 + - -1.581461 + - - 0.870104 + - 1.891107 + - -0.456733 + - - 0.116028 + - 1.468426 + - 1.15245 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index 2402fdc586..57d39d74db 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -39,6 +39,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.44806303026529 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086644 + - 0.612249 + - 0.0 + - - -1.0e-06 + - 2.0e-06 + - 0.0 + - - -1.073546 + - 0.634938 + - 0.0 + - - -0.013098 + - -1.247182 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index 5f9c21167f..1652c0f28f 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -45,6 +45,45 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.818858054154894 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.105454 + - 0.56272 + - 0.0 + - - -0.142838 + - -0.036235 + - 0.0 + - - -0.144937 + - -1.237966 + - 0.0 + - - -1.050218 + - 0.727771 + - 0.0 + - - 1.715576 + - -0.188672 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index d3e8285c15..5db7ba4933 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - N - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.15910812449291 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.607977 + - - 0.0 + - 0.0 + - -0.531872 + isotopes: + - 14 + - 16 + symbols: + - N + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index 2219baab7f..f6638e0db1 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - C - N + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 113.70886160322245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.623793 + - - 0.0 + - 0.0 + - -0.534653 + isotopes: + - 12 + - 14 + symbols: + - C + - N charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 8d6e3e0c56..0fe033c576 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -33,6 +33,35 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.28897239104704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.45802 + - - -1.060747 + - 0.0 + - -0.200409 + - - 1.060747 + - 0.0 + - -0.200409 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 804caba188..733a75521e 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.447876314838727 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.276323 + - -1.073721 + - 1.5e-05 + - - 1.714566 + - -1.0e-06 + - 0.0 + - - 2.276324 + - 1.073718 + - -1.5e-05 + - - 0.240765 + - 0.0 + - 0.0 + - - -0.425894 + - -1.211854 + - 2.6e-05 + - - -1.810382 + - -1.203781 + - 2.6e-05 + - - -2.500591 + - 1.0e-06 + - 0.0 + - - -1.810381 + - 1.203782 + - -2.6e-05 + - - -0.425893 + - 1.211854 + - -2.6e-05 + - - 0.138148 + - -2.132864 + - 4.6e-05 + - - -2.350887 + - -2.140982 + - 4.7e-05 + - - -3.583048 + - 1.0e-06 + - 0.0 + - - -2.350884 + - 2.140983 + - -4.7e-05 + - - 0.13815 + - 2.132864 + - -4.6e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index e476e353bb..da472d2dc3 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -34,6 +34,35 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.726244801385154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.318427 + - - -1.091189 + - 0.0 + - -0.139175 + - - 1.091189 + - 0.0 + - -0.139175 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 3e44219122..425771fb00 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.780407084789122 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.315077 + - 0.000291 + - -0.00388 + - - 0.173329 + - -1.1e-05 + - -0.009339 + - - 0.72624 + - 1.076154 + - 0.003536 + - - 0.725667 + - -1.076484 + - 0.002666 + - - -1.655811 + - -0.902394 + - -0.499661 + - - -1.621091 + - -0.002213 + - 1.04062 + - - -1.655531 + - 0.905372 + - -0.49544 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index 67f9097804..bf6095f7a9 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -33,6 +33,35 @@ calculated_data: - O - N - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 228.41017858018859 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.109092 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.109092 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index d9f06afdf3..259cc22755 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -40,6 +40,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.542889800081763 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.64586 + - -1.024892 + - 0.0 + - - -0.053628 + - -9.0e-06 + - 0.0 + - - 0.645652 + - 1.025016 + - 0.0 + - - -1.246038 + - -0.000129 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index c6b0908100..0c5843c006 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -33,6 +33,35 @@ calculated_data: - Cl - N - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.515700874017144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.053019 + - -0.059186 + - 0.0 + - - -0.797934 + - 0.52191 + - 0.0 + - - -1.537709 + - -0.327641 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index 16e3e97ca2..13d9d60ec8 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -33,6 +33,35 @@ calculated_data: - N - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.47353839630867 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.555146 + - 0.156836 + - 0.0 + - - -0.619246 + - -0.039658 + - 0.0 + - - 1.057672 + - -0.776002 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index bfcbd16141..311276ae0d 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -39,6 +39,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.158613031165853 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.160058 + - -0.51611 + - 0.0 + - - -1.048346 + - 0.252337 + - 0.0 + - - 1.070832 + - 0.07071 + - 0.0 + - - 0.914573 + - 1.033828 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index 156952d620..d9f90ca3fe 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -33,6 +33,35 @@ calculated_data: - N - N - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.540700746002127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.188265 + - - 0.0 + - 0.0 + - 0.073053 + - - 0.0 + - 0.0 + - -1.103119 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index 004361e810..d2f721968e 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -40,6 +40,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.7547872170237 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.536405 + - -0.030461 + - 0.0 + - - 0.728906 + - 0.007646 + - 0.0 + - - -1.038946 + - 0.067093 + - -0.874068 + - - -1.038946 + - 0.067093 + - 0.874068 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index 579e65c1dc..5cf33d8dad 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -39,6 +39,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.0384133033715433 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.252145 + - -3.0e-06 + - 0.0 + - - -0.588216 + - 1.0e-06 + - 0.0 + - - -1.069904 + - 1.078499 + - 0.0 + - - -1.069909 + - -1.078496 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 8c8b37346d..a6a162fcf1 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -63,6 +63,60 @@ calculated_data: - S - S - S + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.91625744026497 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.198959 + - -0.81296 + - 0.496778 + - - 2.129734 + - 0.980049 + - -0.496777 + - - 0.81296 + - 2.198959 + - 0.496778 + - - -0.980049 + - 2.129734 + - -0.496777 + - - -2.198959 + - 0.81296 + - 0.496778 + - - -2.129734 + - -0.980049 + - -0.496777 + - - -0.81296 + - -2.198959 + - 0.496778 + - - 0.980049 + - -2.129734 + - -0.496777 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 2d02d26e2e..2beeec20f5 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.52162227743739 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.344901 + - 0.0 + - 1.696654 + - - 0.693341 + - 0.0 + - 0.533463 + - - 1.391381 + - 0.0 + - -0.656199 + - - 0.692857 + - 0.0 + - -1.854983 + - - -0.692857 + - 0.0 + - -1.854983 + - - -1.391381 + - 0.0 + - -0.656199 + - - -0.693341 + - 0.0 + - 0.533463 + - - -1.344901 + - 0.0 + - 1.696654 + - - 2.472792 + - 0.0 + - -0.627231 + - - 1.237633 + - 0.0 + - -2.789463 + - - -1.237633 + - 0.0 + - -2.789463 + - - -2.472792 + - 0.0 + - -0.627231 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index ee6076a492..b631d2b564 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.442517974824494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000483 + - -1.060507 + - -0.003107 + - - -1.030616 + - -0.063828 + - -0.00137 + - - -0.000555 + - 1.073703 + - 0.000671 + - - 1.030613 + - -0.062825 + - -0.001356 + - - -1.660935 + - -0.131343 + - -0.892208 + - - -1.66099 + - -0.134502 + - 0.889184 + - - -0.000866 + - 1.699894 + - 0.889959 + - - -0.000855 + - 1.703085 + - -0.886361 + - - 1.661042 + - -0.132885 + - 0.889206 + - - 1.66101 + - -0.129727 + - -0.892185 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index 6038de5987..d75d03aca2 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.442397333934574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.729518 + - -0.370292 + - -3.4e-05 + - - 4.0e-06 + - 0.842109 + - 2.0e-06 + - - -0.729567 + - -0.370258 + - 1.4e-05 + - - 1.264283 + - -0.590947 + - 0.918866 + - - 1.264223 + - -0.590929 + - -0.918973 + - - -1.264281 + - -0.590888 + - 0.918949 + - - -1.264342 + - -0.59087 + - -0.91889 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index 74fd8df8f9..a6e70638e9 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -40,6 +40,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.062951117088595 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.249752 + - -0.116384 + - 0.0 + - - -0.026392 + - 0.037488 + - 0.0 + - - -1.191499 + - 0.001295 + - 0.0 + - - 2.127399 + - 0.497514 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index a055b6fbd5..11a0a6e06b 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -33,6 +33,35 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 203.92887745253438 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.51315 + - - 0.0 + - 0.0 + - -0.585495 + - - 0.0 + - 0.0 + - 1.609925 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 52020e621c..d2106d9a5e 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -39,6 +39,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.87398373514245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -8.2e-05 + - -0.057023 + - - -0.035548 + - -0.941184 + - 0.195183 + - - 0.832745 + - 0.439649 + - 0.195365 + - - -0.797229 + - 0.501208 + - 0.195354 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index fb239b2794..3575aa7f84 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -33,6 +33,35 @@ calculated_data: - F - O - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.501315406082626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.087399 + - 0.0 + - 0.261554 + - - 0.0 + - 0.0 + - -0.589182 + - - -1.087399 + - 0.0 + - 0.261554 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index d46ff4b7cb..8f6f91689e 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -33,6 +33,35 @@ calculated_data: - O - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.35234341488115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.061844 + - 0.0 + - 0.212107 + - - 0.0 + - 0.0 + - -0.424213 + - - -1.061844 + - 0.0 + - 0.212107 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index 682ff37e5d..a1fe0f5533 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -39,6 +39,40 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.840016227626758 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.496245 + - -0.307326 + - -0.119816 + - - 0.485672 + - 0.641654 + - 0.027193 + - - -1.035612 + - -0.123061 + - -0.002662 + - - 1.675362 + - -0.569835 + - 0.793599 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index a647af2460..417d80c70d 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -45,6 +45,45 @@ calculated_data: - N - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.22916715954489478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2747 + - -0.464631 + - -2.0e-06 + - - 0.527742 + - 0.721866 + - 0.0 + - - -0.816382 + - 0.538827 + - 1.0e-06 + - - -1.160343 + - -0.588794 + - -1.0e-06 + - - 0.570759 + - -1.145616 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 026460caeb..ba0bc1bda9 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.38619101949597 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.168091 + - -0.749329 + - 0.0 + - - 1.191446 + - 0.64578 + - 0.0 + - - 9.4e-05 + - 1.361961 + - 0.0 + - - -1.191357 + - 0.645945 + - 0.0 + - - -1.168196 + - -0.749167 + - 0.0 + - - -0.000108 + - -1.545717 + - 0.0 + - - 2.144526 + - -1.24437 + - 0.0 + - - 2.140701 + - 1.181641 + - 0.0 + - - 0.00017 + - 2.448326 + - 0.0 + - - -2.140538 + - 1.181939 + - 0.0 + - - -2.1447 + - -1.244072 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 43775a8ce7..ee06a67451 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.93648519512212 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.84507 + - 0.029251 + - 0.0 + - - 1.122978 + - 1.211519 + - 0.0 + - - -0.263607 + - 1.19063 + - 1.0e-06 + - - -0.935726 + - -0.02552 + - 2.0e-06 + - - -0.218668 + - -1.215886 + - 1.0e-06 + - - 1.164573 + - -1.18113 + - 0.0 + - - -2.291179 + - -0.109705 + - 3.0e-06 + - - 2.926679 + - 0.049117 + - -1.0e-06 + - - 1.63885 + - 2.163548 + - 0.0 + - - -0.823168 + - 2.120106 + - 2.0e-06 + - - -0.758558 + - -2.153577 + - 2.0e-06 + - - 1.717542 + - -2.112171 + - 0.0 + - - -2.669023 + - 0.771447 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 129b4f68e1..8c1dd416d6 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -88,6 +88,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.103396333808828 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.771989 + - 4.0e-06 + - 0.0 + - - 1.079158 + - 1.218963 + - 0.0 + - - -0.28818 + - 1.234888 + - 0.0 + - - -1.044718 + - -3.0e-06 + - 0.0 + - - -0.288173 + - -1.23489 + - 0.0 + - - 1.079165 + - -1.218959 + - 0.0 + - - -2.286575 + - -7.0e-06 + - 0.0 + - - 2.854484 + - 7.0e-06 + - 0.0 + - - 1.635775 + - 2.147721 + - 0.0 + - - -0.852448 + - 2.158534 + - 0.0 + - - -0.852436 + - -2.15854 + - 0.0 + - - 1.635787 + - -2.147713 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 9ea029c7c0..6132e93e79 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -82,6 +82,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 92.62836617018677 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.218871 + - -0.766832 + - 0.0 + - - 1.206163 + - 0.627717 + - 0.0 + - - 4.0e-06 + - 1.315062 + - 0.0 + - - -1.206159 + - 0.627724 + - 0.0 + - - -1.218875 + - -0.766825 + - 0.0 + - - -4.0e-06 + - -1.389162 + - 0.0 + - - 2.151303 + - -1.317232 + - 0.0 + - - 2.142613 + - 1.172505 + - 0.0 + - - 8.0e-06 + - 2.39752 + - 0.0 + - - -2.142606 + - 1.172518 + - 0.0 + - - -2.151311 + - -1.317219 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 54a74869c3..3d6385a3e2 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.98305127138698 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.246189 + - 0.262299 + - 0.024276 + - - 1.348839 + - 1.320696 + - -0.030858 + - - -0.012856 + - 1.081755 + - -0.063989 + - - -0.511057 + - -0.221945 + - -0.039111 + - - 0.402363 + - -1.273812 + - 0.007634 + - - 1.767564 + - -1.037382 + - 0.041815 + - - -1.950149 + - -0.528397 + - -0.061378 + - - -2.953457 + - 0.330448 + - 0.072043 + - - 3.311659 + - 0.452329 + - 0.04835 + - - 1.714995 + - 2.339516 + - -0.053038 + - - -0.69548 + - 1.920171 + - -0.119931 + - - 0.033988 + - -2.29325 + - 0.021242 + - - 2.457568 + - -1.870862 + - 0.080735 + - - -2.188428 + - -1.580402 + - -0.191271 + - - -3.980321 + - -0.008861 + - 0.040716 + - - -2.797625 + - 1.391855 + - 0.222662 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 72109121ba..1696661c56 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 281.818434946671 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.266208 + - -0.815944 + - 0.0 + - - 1.207375 + - 0.606658 + - 0.0 + - - 0.000123 + - 1.28721 + - 0.0 + - - -1.207256 + - 0.606884 + - 0.0 + - - -1.266356 + - -0.815706 + - 0.0 + - - -0.000108 + - -1.174291 + - 0.0 + - - 2.176851 + - -1.39656 + - 0.0 + - - 2.162582 + - 1.118667 + - 0.0 + - - 0.000225 + - 2.368325 + - 0.0 + - - -2.162366 + - 1.119073 + - 0.0 + - - -2.177108 + - -1.396151 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 94a08cce00..ccdb02123e 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -39,6 +39,40 @@ calculated_data: - O - Cl - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.45349324964165 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.495414 + - - 0.0 + - 0.0 + - 1.665701 + - - -1.445571 + - 0.0 + - -0.479426 + - - 1.445571 + - 0.0 + - -0.479426 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 904599740d..1aa1d2d080 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.480167622144572 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.373542 + - -0.060496 + - 0.307555 + - - 0.800298 + - 1.173639 + - -0.205955 + - - -0.655515 + - 1.286087 + - 0.226757 + - - -1.447512 + - 0.063744 + - -0.231389 + - - -0.766032 + - -1.223499 + - 0.226724 + - - 0.69403 + - -1.239448 + - -0.205987 + - - 2.359814 + - -0.103927 + - 0.096233 + - - 0.845648 + - 1.223034 + - -1.309099 + - - 1.377271 + - 2.015116 + - 0.182285 + - - -1.092432 + - 2.201121 + - -0.179526 + - - -0.691453 + - 1.359014 + - 1.317412 + - - -2.472593 + - 0.108882 + - 0.142457 + - - -1.509321 + - 0.06648 + - -1.325664 + - - -1.281693 + - -2.096573 + - -0.179582 + - - -0.808243 + - -1.293013 + - 1.317377 + - - 1.194798 + - -2.128397 + - 0.182231 + - - 0.734863 + - -1.292609 + - -1.309131 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index c7505a8756..2f9e7be69e 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -46,6 +46,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.86092317211603 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117 + - -3.0e-06 + - -4.0e-06 + - - -0.200091 + - 0.0 + - -1.0e-06 + - - -1.479094 + - 3.0e-06 + - 1.0e-06 + - - 1.683433 + - 0.927207 + - -6.0e-06 + - - 1.683429 + - -0.927214 + - -6.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index 79dfc0b803..4d63309407 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.59466872682834 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.981936 + - 0.03587 + - 0.063421 + - - 0.650409 + - 0.759736 + - -0.022344 + - - -0.540949 + - -0.172452 + - 0.133692 + - - -1.754256 + - 0.440081 + - 0.062696 + - - -0.433766 + - -1.365943 + - 0.307669 + - - 2.061299 + - -0.723897 + - -0.71327 + - - 2.088574 + - -0.467966 + - 1.023408 + - - 2.806087 + - 0.740608 + - -0.053376 + - - 0.552562 + - 1.277284 + - -0.981497 + - - 0.579724 + - 1.532336 + - 0.749339 + - - -2.581463 + - -0.120481 + - 0.158219 + - - -1.844827 + - 1.427403 + - -0.081232 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index b2ea9b98cf..a2fba6e07b 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.380292325700232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.267722 + - -0.259869 + - -6.8e-05 + - - 0.0 + - 0.584768 + - -2.7e-05 + - - -1.267722 + - -0.259869 + - 8.5e-05 + - - 1.307616 + - -0.904467 + - -0.881503 + - - 1.307712 + - -0.904409 + - 0.881404 + - - 2.164296 + - 0.362304 + - -0.000138 + - - 5.2e-05 + - 1.241302 + - 0.874482 + - - -5.2e-05 + - 1.241229 + - -0.87459 + - - -2.164296 + - 0.362304 + - 0.000102 + - - -1.307712 + - -0.904483 + - -0.881334 + - - -1.307616 + - -0.904394 + - 0.881573 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 472b6d6c40..3b4dc7927e 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.669303265013648 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.22831 + - -0.16217 + - -6.0e-06 + - - -0.13454 + - 0.451707 + - -2.0e-05 + - - -1.273917 + - -0.222194 + - 1.7e-05 + - - 1.174861 + - -1.251561 + - 4.2e-05 + - - 1.797544 + - 0.154659 + - 0.877684 + - - 1.797527 + - 0.154582 + - -0.877735 + - - -0.168906 + - 1.538168 + - -6.6e-05 + - - -2.231242 + - 0.283628 + - 4.0e-06 + - - -1.289881 + - -1.307017 + - 6.3e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index 6d164a7aba..bf78b7a262 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.78241078477695 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.433875 + - -0.502468 + - -2.0e-06 + - - 0.540568 + - 0.724312 + - -0.000229 + - - -0.931546 + - 0.421315 + - 0.00031 + - - -1.406378 + - -0.680294 + - 0.000875 + - - 1.246251 + - -1.119665 + - 0.878515 + - - 1.245749 + - -1.120355 + - -0.877927 + - - 2.484683 + - -0.212366 + - -0.000417 + - - 0.730483 + - 1.364871 + - -0.869538 + - - 0.730979 + - 1.365554 + - 0.868467 + - - -1.590756 + - 1.315472 + - 0.00015 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 503a39cbe6..255598e720 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -76,6 +76,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.83660217836492 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.234226 + - -0.211792 + - 0.04755 + - - -0.079533 + - 0.560564 + - -0.002649 + - - -1.281206 + - -0.301277 + - 0.116129 + - - 1.322151 + - -0.766702 + - 0.984097 + - - 2.091245 + - 0.45915 + - -0.026224 + - - 1.295118 + - -0.929805 + - -0.772387 + - - -0.084035 + - 1.313661 + - 0.800302 + - - -0.133775 + - 1.143716 + - -0.929589 + - - -2.26778 + - 0.091473 + - -0.090309 + - - -1.206041 + - -1.308098 + - 0.506787 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index aa322d34f7..6e7382105e 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.500277945152515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.501473 + - 0.099457 + - 0.148287 + - - -0.149023 + - -0.044232 + - -0.483413 + - - 1.037693 + - 0.611826 + - 0.057016 + - - 0.823309 + - -0.777288 + - 0.244915 + - - -1.406421 + - 0.332243 + - 1.209418 + - - -2.070749 + - -0.826291 + - 0.048326 + - - -2.064799 + - 0.89886 + - -0.337309 + - - -0.150892 + - -0.268141 + - -1.548456 + - - 0.94394 + - 1.220177 + - 0.952745 + - - 1.863377 + - 0.870566 + - -0.599406 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 72eca0b450..a63349f34b 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.91490205388855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.237185 + - -9.6e-05 + - 0.000114 + - - -0.218229 + - -2.7e-05 + - 3.5e-05 + - - -1.415265 + - -6.0e-06 + - -2.3e-05 + - - 1.622493 + - -0.099963 + - 1.015779 + - - 1.62265 + - 0.929357 + - -0.421243 + - - 1.622536 + - -0.82979 + - -0.594124 + - - -2.478543 + - 8.0e-06 + - -8.0e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index bc1a2deb3d..c16f8546f6 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -46,6 +46,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 135.2033799757964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.264791 + - -0.027005 + - -0.038186 + - - 0.0 + - 1.0e-06 + - -0.038186 + - - -1.264791 + - 0.027006 + - -0.038186 + - - 2.327938 + - -0.049705 + - -0.038186 + - - -2.327938 + - 0.049707 + - -0.038186 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index ecb8db6bf2..61821687e2 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.55787978276169 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.135445 + - 0.717486 + - 0.0 + - - 0.000245 + - 1.408587 + - 0.0 + - - -1.135217 + - 0.717904 + - 0.0 + - - -1.190385 + - -0.667826 + - 0.0 + - - -0.000265 + - -1.375581 + - 0.0 + - - 1.190136 + - -0.668317 + - 0.0 + - - 2.050297 + - 1.301325 + - 0.0 + - - -2.049868 + - 1.302054 + - 0.0 + - - -2.146026 + - -1.175152 + - 0.0 + - - -0.000493 + - -2.458441 + - 0.0 + - - 2.145658 + - -1.175884 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index a796ff0fcc..59addaf027 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.3249313945929504 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001915 + - -1.16513 + - -0.346211 + - - -1.153726 + - -0.44692 + - 0.172113 + - - -0.775044 + - 1.020774 + - -0.057301 + - - 0.771814 + - 1.023281 + - -0.057242 + - - 1.155244 + - -0.443198 + - 0.172097 + - - 0.003489 + - -2.1391 + - -0.078256 + - - -2.063649 + - -0.739368 + - -0.353565 + - - -1.310934 + - -0.626554 + - 1.248071 + - - -1.156354 + - 1.36399 + - -1.018563 + - - -1.194302 + - 1.66778 + - 0.712697 + - - 1.188906 + - 1.671577 + - 0.712848 + - - 1.15209 + - 1.367819 + - -1.018439 + - - 1.313069 + - -0.622365 + - 1.248042 + - - 2.06609 + - -0.732682 + - -0.353622 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index 1dac5801fc..f0a439d085 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.36824629574801 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.274636 + - -0.589131 + - 0.617188 + - - -1.604397 + - 0.175001 + - -0.512244 + - - -0.088954 + - 1.026182 + - -0.013323 + - - 1.075527 + - -0.310134 + - -0.093536 + - - 2.468973 + - 0.079584 + - 0.331106 + - - 0.782321 + - -1.420512 + - -0.446529 + - - -3.193114 + - -1.056502 + - 0.255945 + - - -2.53055 + - 0.073081 + - 1.445099 + - - -1.618524 + - -1.375236 + - 0.989489 + - - -1.337078 + - -0.491044 + - -1.332077 + - - -2.25364 + - 0.957963 + - -0.905238 + - - 2.580175 + - 1.154388 + - 0.465611 + - - 3.175424 + - -0.278031 + - -0.417709 + - - 2.692081 + - -0.423946 + - 1.273235 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index 9593e05e96..5ab077e64b 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.43550815178843 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.611139 + - -1.282529 + - 0.754314 + - - 1.311758 + - -0.174462 + - -0.244566 + - - 2.506106 + - 0.743714 + - -0.470005 + - - -0.10049 + - 0.844922 + - 0.293128 + - - -1.465775 + - -0.187592 + - -0.168233 + - - -1.340189 + - -1.248692 + - -0.718612 + - - -2.808176 + - 0.392559 + - 0.201806 + - - 0.748829 + - -1.934649 + - 0.885188 + - - 2.444179 + - -1.889703 + - 0.391501 + - - 1.88963 + - -0.866711 + - 1.724782 + - - 0.997108 + - -0.616711 + - -1.190379 + - - 2.805465 + - 1.239602 + - 0.456108 + - - 3.355459 + - 0.1541 + - -0.820452 + - - 2.289807 + - 1.509664 + - -1.215056 + - - -3.247486 + - -0.233024 + - 0.980561 + - - -2.736429 + - 1.417025 + - 0.563611 + - - -3.459155 + - 0.350319 + - -0.671318 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index 2fc24fc35a..dd4b04df3f 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -183.82179712036373 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.679889 + - -0.200944 + - 0.477007 + - - -1.538329 + - -0.077959 + - -0.216312 + - - -1.260822 + - -0.789026 + - -1.142315 + - - -0.69708 + - 1.063648 + - 0.293106 + - - 0.696433 + - 1.061424 + - -0.3019 + - - 1.53798 + - -0.075808 + - 0.216726 + - - 1.260639 + - -0.779451 + - 1.148433 + - - 2.67959 + - -0.204082 + - -0.47555 + - - -3.168051 + - -0.938443 + - 0.090904 + - - -1.21961 + - 1.988733 + - 0.038119 + - - -0.664858 + - 1.008099 + - 1.381195 + - - 1.218723 + - 1.988678 + - -0.054406 + - - 0.664219 + - 0.997071 + - -1.389505 + - - 3.167933 + - -0.938313 + - -0.083494 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index 22faa65959..f9e5559b9a 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.55660975817101 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.956456 + - -0.202531 + - 8.6e-05 + - - 1.870365 + - 0.16411 + - 8.5e-05 + - - 0.479175 + - 0.601769 + - 8.4e-05 + - - -0.479173 + - -0.601765 + - 8.4e-05 + - - -1.870363 + - -0.164106 + - 8.5e-05 + - - -2.956454 + - 0.202536 + - 8.6e-05 + - - 0.306119 + - 1.223824 + - -0.879087 + - - 0.306118 + - 1.223824 + - 0.879255 + - - -0.306116 + - -1.22382 + - 0.879255 + - - -0.306117 + - -1.22382 + - -0.879087 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 1819d5349e..7c7eed70e9 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - S - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.80515141720919 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.07927 + - - 0.0 + - 0.0 + - -1.263641 + isotopes: + - 32 + - 1 + symbols: + - S + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index ef5b7ac5fa..c62b816dee 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -57,6 +57,55 @@ calculated_data: - F - F - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -290.70113322307003 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.545625 + - -1.228401 + - 0.802313 + - - -1.438292 + - 0.616999 + - -0.033479 + - - 0.289987 + - 0.748807 + - 1.343677 + - - 1.438292 + - -0.616999 + - 0.033479 + - - -0.289987 + - -0.748807 + - -1.343677 + - - 0.545625 + - 1.228401 + - -0.802313 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index f38db1cf38..68faec9811 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -33,6 +33,35 @@ calculated_data: - O - S - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.88059586596379 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.228898 + - 0.0 + - 0.362307 + - - 0.0 + - 0.0 + - -0.362812 + - - -1.228898 + - 0.0 + - 0.362307 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 675c4c8907..0367923b25 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -28,6 +28,30 @@ calculated_data: symbols: - S - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.722635799345653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.491808 + - - 0.0 + - 0.0 + - -0.985004 + isotopes: + - 32 + - 16 + symbols: + - S + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index cf9d346529..b638594594 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -39,6 +39,40 @@ calculated_data: - O - O - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.89267266923511 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -3.5e-05 + - - 0.0 + - 0.0 + - -1.41561 + - - -1.225934 + - 0.0 + - 0.707795 + - - 1.225934 + - 0.0 + - 0.707795 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index 4b8122bd5e..54a79a7e62 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -57,6 +57,55 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -160.9764806716377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.035807 + - -0.65841 + - 0.83184 + - - -1.0e-06 + - 6.0e-06 + - -0.1595 + - - -0.631018 + - 1.07492 + - -0.825192 + - - 1.035818 + - 0.658338 + - 0.831883 + - - 0.631008 + - -1.074849 + - -0.825293 + - - -1.681842 + - 0.003443 + - 1.105975 + - - 1.681856 + - -0.003539 + - 1.105956 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index df80dee999..5f301576db 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -45,6 +45,45 @@ calculated_data: - Cl - Cl - O + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -76.74052299912674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-06 + - -1.174781 + - -1.241112 + - - -1.0e-06 + - -0.501705 + - 0.0 + - - -1.552309 + - 0.788844 + - 1.0e-06 + - - 1.552311 + - 0.78884 + - 2.0e-06 + - - -2.0e-06 + - -1.174786 + - 1.241108 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index 864270395e..3737e99049 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -45,6 +45,45 @@ calculated_data: - Cl - Cl - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.992721391926434 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4e-05 + - 4.6e-05 + - 2.6e-05 + - - 0.613375 + - -1.200282 + - 1.146279 + - - -1.366756 + - 0.86102 + - 0.722438 + - - 1.284061 + - 1.153396 + - -0.389855 + - - -0.530735 + - -0.813868 + - -1.478756 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index e53d2c300b..fb4be92ca3 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -51,6 +51,50 @@ calculated_data: - F - F - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -163.76081563317115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659364 + - 9.0e-06 + - 0.0 + - - -0.659342 + - 8.0e-06 + - 0.0 + - - -1.381326 + - -1.094491 + - 0.0 + - - -1.381304 + - 1.094529 + - 0.0 + - - 1.381326 + - -1.094512 + - 0.0 + - - 1.381348 + - 1.094508 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 61dc4b75d2..39a42a9b18 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -45,6 +45,45 @@ calculated_data: - F - F - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -226.1796291606416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-06 + - 1.0e-05 + - -3.0e-06 + - - -0.163014 + - 0.273387 + - -1.279586 + - - -0.925059 + - 0.622546 + - 0.70382 + - - -0.105528 + - -1.300774 + - 0.18839 + - - 1.193609 + - 0.404829 + - 0.38739 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index bd1c535fc4..09de9a05f0 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.619267460371745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.261339 + - -0.127816 + - 0.219099 + - - -0.87583 + - -0.222473 + - -0.395312 + - - -0.034094 + - -1.377148 + - 0.139196 + - - 1.419435 + - -1.057457 + - -0.178186 + - - 1.656481 + - 0.374781 + - 0.291569 + - - 0.119197 + - 1.286765 + - -0.071251 + - - -2.832037 + - -1.033558 + - -0.001648 + - - -2.194698 + - -0.013431 + - 1.302429 + - - -2.817631 + - 0.722291 + - -0.177952 + - - -0.969785 + - -0.320749 + - -1.479223 + - - -0.169973 + - -1.449964 + - 1.222833 + - - -0.355556 + - -2.324602 + - -0.299318 + - - 2.110607 + - -1.74974 + - 0.306142 + - - 1.5839 + - -1.123903 + - -1.256584 + - - 2.489333 + - 0.850181 + - -0.223984 + - - 1.849156 + - 0.408013 + - 1.36435 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index 4d753e220b..bbabe59524 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.71324549362574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.172829 + - -0.764705 + - 0.201578 + - - 1.247979 + - 0.694902 + - -0.222975 + - - -0.003354 + - 1.440874 + - 0.233651 + - - -1.251223 + - 0.689093 + - -0.222919 + - - -1.169268 + - -0.770148 + - 0.201631 + - - 0.003222 + - -1.392373 + - -0.275253 + - - 2.011337 + - -1.336769 + - -0.196322 + - - 1.206331 + - -0.832935 + - 1.300723 + - - 2.149958 + - 1.150647 + - 0.192486 + - - 1.329117 + - 0.740749 + - -1.31284 + - - -0.00574 + - 2.463916 + - -0.147178 + - - -0.003487 + - 1.508752 + - 1.327337 + - - -2.155294 + - 1.140637 + - 0.192582 + - - -1.332623 + - 0.734561 + - -1.312781 + - - -2.005126 + - -1.346105 + - -0.196229 + - - -1.202402 + - -0.838531 + - 1.300778 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index e334cb2cc9..19265ec02b 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.201159728079837 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.708559 + - 2.7e-05 + - -0.16386 + - - 0.97894 + - 1.274217 + - 0.255728 + - - -0.423448 + - 1.366012 + - -0.331732 + - - -1.493359 + - -2.1e-05 + - 0.182376 + - - -0.423408 + - -1.366019 + - -0.331741 + - - 0.978978 + - -1.274187 + - 0.255719 + - - 2.714824 + - 4.0e-05 + - 0.260608 + - - 1.830399 + - 3.2e-05 + - -1.253274 + - - 0.91282 + - 1.317528 + - 1.346478 + - - 1.554385 + - 2.146543 + - -0.06744 + - - -0.378159 + - 1.389348 + - -1.424226 + - - -0.92686 + - 2.275978 + - -0.004167 + - - -0.926793 + - -2.276003 + - -0.004181 + - - -0.378118 + - -1.389348 + - -1.424235 + - - 0.912858 + - -1.317507 + - 1.34647 + - - 1.554448 + - -2.146494 + - -0.067455 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index e3903c257d..ec4dcb6706 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.592305531292398 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.466698 + - 0.194603 + - 0.048669 + - - -1.012114 + - 0.006047 + - -0.356076 + - - -0.121771 + - 1.165143 + - 0.089541 + - - 1.597461 + - 0.565197 + - 0.025871 + - - 1.113211 + - -1.191963 + - -0.106014 + - - -0.370282 + - -1.248101 + - 0.231642 + - - -2.561067 + - 0.249635 + - 1.136267 + - - -2.878863 + - 1.114038 + - -0.371087 + - - -3.081354 + - -0.637269 + - -0.300169 + - - -0.952251 + - -0.064411 + - -1.447489 + - - -0.22522 + - 2.035366 + - -0.557678 + - - -0.366966 + - 1.463362 + - 1.111086 + - - 1.298322 + - -1.539095 + - -1.122974 + - - 1.720228 + - -1.783739 + - 0.577041 + - - -0.506282 + - -1.245031 + - 1.317562 + - - -0.830269 + - -2.159261 + - -0.157297 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index 2954dac20b..acbea99df3 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.144647167579365 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.003279 + - -1.240519 + - -0.005158 + - - -1.159145 + - -0.426111 + - 0.127389 + - - -0.726803 + - 0.992091 + - -0.226532 + - - 0.730773 + - 0.987445 + - 0.228045 + - - 1.156421 + - -0.430886 + - -0.133395 + - - -1.524283 + - -0.478528 + - 1.160277 + - - -1.939615 + - -0.812814 + - -0.530916 + - - -1.333595 + - 1.751583 + - 0.265095 + - - -0.786735 + - 1.151083 + - -1.305413 + - - 1.34115 + - 1.74666 + - -0.259557 + - - 0.791441 + - 1.140432 + - 1.307752 + - - 1.935045 + - -0.824753 + - 0.522844 + - - 1.521324 + - -0.479548 + - -1.166549 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 71d93e86b6..3f8a9b7195 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.660177474482221 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.273849 + - -0.711067 + - 0.274167 + - - 1.273885 + - 0.711062 + - -0.274132 + - - -0.057851 + - 1.330544 + - 0.134781 + - - -1.301483 + - 1.6e-05 + - -0.000103 + - - -0.057857 + - -1.33053 + - -0.134873 + - - 1.34854 + - -0.684217 + - 1.364258 + - - 2.113325 + - -1.29799 + - -0.103049 + - - 2.113334 + - 1.297972 + - 0.103163 + - - 1.34868 + - 0.684211 + - -1.364216 + - - -0.024507 + - 1.68799 + - 1.164494 + - - -0.347832 + - 2.158395 + - -0.510134 + - - -0.347911 + - -2.158378 + - 0.510013 + - - -0.024422 + - -1.687974 + - -1.164583 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index ed392d040e..e687725658 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -135,6 +135,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.977042744869674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.408954 + - -0.215113 + - 0.35824 + - - 1.151874 + - 0.430964 + - 0.044853 + - - 1.29524 + - 1.661847 + - -0.714207 + - - 9.0e-06 + - -0.303282 + - -8.0e-05 + - - 2.0e-05 + - -1.970888 + - -0.000213 + - - -1.151865 + - 0.430957 + - -0.044897 + - - -2.408937 + - -0.215087 + - -0.358387 + - - -1.295247 + - 1.661717 + - 0.714359 + - - 3.114218 + - 0.551324 + - 0.684621 + - - 2.823745 + - -0.738187 + - -0.509702 + - - 2.268725 + - -0.941258 + - 1.154167 + - - 2.086728 + - 1.535796 + - -1.4586 + - - 1.56159 + - 2.505819 + - -0.071899 + - - 0.373512 + - 1.895563 + - -1.239373 + - - -2.823721 + - -0.738304 + - 0.509472 + - - -3.114211 + - 0.551394 + - -0.684645 + - - -2.268699 + - -0.941102 + - -1.154429 + - - -0.373521 + - 1.895361 + - 1.239562 + - - -2.086733 + - 1.535537 + - 1.458733 + - - -1.561607 + - 2.505788 + - 0.072185 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index 21d2b27d25..8ad151867a 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.138769151997067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086659 + - -0.03272 + - 0.0 + - - -0.336342 + - 0.12648 + - -1.144333 + - - -1.325835 + - -0.147637 + - 0.0 + - - -0.336342 + - 0.12648 + - 1.144333 + - - -0.406978 + - 1.136476 + - -1.547021 + - - -0.335798 + - -0.590947 + - -1.961977 + - - -1.631215 + - -1.193628 + - 0.0 + - - -2.222223 + - 0.473836 + - 0.0 + - - -0.406978 + - 1.136476 + - 1.547021 + - - -0.335798 + - -0.590947 + - 1.961977 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 8591c159e0..4eb566fcd1 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -57,6 +57,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.517196507902806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.79877 + - -0.738804 + - -4.5e-05 + - - 0.798983 + - 0.738622 + - -2.3e-05 + - - -0.85215 + - 0.000148 + - 0.000129 + - - 1.079147 + - -1.248485 + - 0.912916 + - - 1.078968 + - -1.248457 + - -0.913077 + - - 1.079329 + - 1.248222 + - -0.913039 + - - 1.079508 + - 1.248194 + - 0.912954 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index 6f2eb51d4c..a9b3fe2e51 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -69,6 +69,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.89219460109817 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.181182 + - 1.0e-06 + - 0.0 + - - -0.003238 + - 1.229202 + - 0.0 + - - -1.261031 + - 0.709813 + - 0.0 + - - -1.261029 + - -0.709816 + - 0.0 + - - -0.003236 + - -1.229202 + - 0.0 + - - 0.286092 + - 2.267621 + - 0.0 + - - -2.155544 + - 1.315818 + - 0.0 + - - -2.155542 + - -1.315822 + - 0.0 + - - 0.286095 + - -2.267621 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index f530492e20..5afeae6a12 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -63,6 +63,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.6925060918639737 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.041405 + - -1.141831 + - 0.039666 + - - -0.313758 + - 1.0e-06 + - -3.0e-06 + - - -1.041423 + - 1.141821 + - -0.039676 + - - 1.346106 + - 1.3e-05 + - 3.0e-06 + - - -2.007218 + - -1.14794 + - -0.237865 + - - -0.527333 + - -1.998869 + - -0.049742 + - - -2.007239 + - 1.147914 + - 0.237846 + - - -0.527366 + - 1.998867 + - 0.049734 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index edb35ffa94..f757e7b20c 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -105,6 +105,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.26399558121314 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.892049 + - 0.005809 + - 0.011078 + - - 1.190419 + - 1.199085 + - -0.068022 + - - -0.195777 + - 1.192382 + - -0.08221 + - - -0.907511 + - -0.001556 + - -0.016349 + - - -0.190943 + - -1.191917 + - 0.059244 + - - 1.195354 + - -1.191234 + - 0.07378 + - - -2.411145 + - -0.003278 + - 0.001051 + - - 2.974586 + - 0.008546 + - 0.019643 + - - 1.724277 + - 2.139795 + - -0.122249 + - - -0.735689 + - 2.130366 + - -0.147925 + - - -0.72697 + - -2.133295 + - 0.105028 + - - 1.733036 + - -2.129583 + - 0.13102 + - - -2.815258 + - 0.843552 + - -0.554689 + - - -2.811924 + - -0.919272 + - -0.434285 + - - -2.786161 + - 0.066101 + - 1.025358 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 38d0e77ab3..483ec225b8 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -40,6 +40,40 @@ calculated_data: - Cl - Cl - Cl + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.04759156973307 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.9e-05 + - 0.000112 + - -0.24657 + - - 0.084465 + - -1.681234 + - 0.030288 + - - -1.498332 + - 0.767612 + - 0.030401 + - - 1.413852 + - 0.913881 + - 0.030394 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index f9b62f92e1..c1c4a515c2 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -40,6 +40,40 @@ calculated_data: - F - F - F + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -116.08577781602948 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - -1.8e-05 + - 0.323057 + - - 1.094377 + - -0.610969 + - -0.071415 + - - -0.018095 + - 1.253246 + - -0.071397 + - - -1.076273 + - -0.642267 + - -0.071392 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index a4d5b25398..53b50f1403 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -93,6 +93,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.509201949186552 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.734351 + - 1.167756 + - -0.063576 + - - 4.3e-05 + - 7.4e-05 + - 0.36946 + - - -1.378335 + - 0.052037 + - -0.06369 + - - 0.644201 + - -1.219715 + - -0.063377 + - - 0.258166 + - 2.070903 + - 0.321873 + - - 1.754421 + - 1.130322 + - 0.322457 + - - 0.787827 + - 1.252126 + - -1.164521 + - - -1.922507 + - -0.811623 + - 0.32222 + - - -1.478088 + - 0.05555 + - -1.16464 + - - -1.855911 + - 0.954427 + - 0.321814 + - - 0.690977 + - -1.308184 + - -1.164297 + - - 0.101467 + - -2.08434 + - 0.322385 + - - 1.664266 + - -1.259107 + - 0.322465 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index 7cdcffc5fb..09910a09ad 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.0273234752161926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.950609 + - -0.816004 + - -0.382454 + - - -0.734538 + - 0.023948 + - -0.666694 + - - 0.584532 + - -0.206941 + - -0.030627 + - - -0.253269 + - 1.33563 + - 0.506312 + - - 0.741241 + - -1.291907 + - 1.008833 + - - 1.811685 + - -0.016118 + - -0.892537 + - - -2.853711 + - -0.286119 + - -0.686598 + - - -2.043804 + - -1.054196 + - 0.675463 + - - -1.901288 + - -1.750771 + - -0.947947 + - - -0.675722 + - 0.362267 + - -1.697387 + - - 1.622148 + - -1.097745 + - 1.622416 + - - 0.881828 + - -2.259312 + - 0.517149 + - - -0.119073 + - -1.358924 + - 1.670462 + - - 1.660863 + - 0.774337 + - -1.626923 + - - 2.676176 + - 0.246335 + - -0.280614 + - - 2.04258 + - -0.946354 + - -1.42047 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 2995b287ee..b3bd1c2860 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -45,6 +45,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.104411564792752 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.126857 + - -0.238854 + - 0.114084 + - - 1.0e-06 + - 0.587434 + - 1.0e-05 + - - -1.126851 + - -0.238856 + - -0.11409 + - - 1.312549 + - -0.468537 + - -0.805947 + - - -1.312542 + - -0.468568 + - 0.805934 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index 0ab387ec50..0d8875d49c 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -40,6 +40,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.228283752007574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.138756 + - -0.112677 + - -5.0e-06 + - - -0.159838 + - 0.535203 + - 5.0e-06 + - - -1.093947 + - -0.291899 + - -3.0e-06 + - - 0.869915 + - -1.045745 + - -5.0e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index 4368c21dcf..a707e9f137 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.74198446436949 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.175386 + - -0.169951 + - 0.0 + - - -0.100136 + - 0.349175 + - 0.0 + - - -1.218733 + - -0.225935 + - 0.0 + - - 2.032414 + - 0.496108 + - 0.0 + - - 1.34763 + - -1.243239 + - 0.0 + - - -0.105821 + - 1.476971 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index 1304cc1fb0..d31100c62d 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -52,6 +52,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.359537405562935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.162697 + - -0.171089 + - 0.0 + - - -0.136622 + - 0.405172 + - 0.0 + - - -1.163182 + - -0.263586 + - 0.0 + - - 2.049142 + - 0.44967 + - 0.0 + - - 1.263802 + - -1.248674 + - 0.0 + - - -0.193174 + - 1.508159 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index 69ae777c65..a907c3d161 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -45,6 +45,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.39249170595761 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.572192 + - -0.027935 + - 0.0 + - - -0.758915 + - 0.198002 + - 0.0 + - - 1.296325 + - 0.800395 + - 0.0 + - - 1.073947 + - -1.015516 + - 0.0 + - - -1.268561 + - -0.798736 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index b3d880e2fa..ad92a0bd31 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.571449924479097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.093018 + - -0.314148 + - 0.0 + - - 1.074941 + - 0.52157 + - 0.0 + - - -0.727707 + - -0.036634 + - 0.0 + - - 1.963878 + - -1.388204 + - 0.0 + - - 3.102571 + - 0.07791 + - 0.0 + - - 1.178063 + - 1.597125 + - 0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index 5263e8a934..a64176b226 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.987977513104916 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.643205 + - -0.276389 + - 0.000108 + - - 0.578543 + - 0.500148 + - 8.3e-05 + - - -1.041934 + - -0.106299 + - -0.000238 + - - 1.569588 + - -1.355551 + - -7.3e-05 + - - 2.627981 + - 0.172034 + - 0.000315 + - - 0.622654 + - 1.580231 + - 0.00026 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index 034a453795..ab7f58ad46 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -81,6 +81,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.567587795976447 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.143848 + - 0.211966 + - 0.204878 + - - -0.928062 + - 0.208362 + - -0.309152 + - - -0.037981 + - -0.788257 + - -0.039899 + - - 1.282164 + - -0.478733 + - 0.008402 + - - 1.819454 + - 0.724957 + - 0.141773 + - - -2.847116 + - 0.975966 + - -0.091825 + - - -2.460582 + - -0.545067 + - 0.909457 + - - -0.573208 + - 0.955132 + - -1.013407 + - - 1.879128 + - -1.378928 + - -0.061299 + - - 2.895393 + - 0.815281 + - 0.158997 + - - 1.232075 + - 1.625275 + - 0.256124 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index 317d74540a..d18518db8e 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -51,6 +51,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.06305286734234 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.171872 + - -0.200675 + - 0.0 + - - 0.018213 + - 0.430796 + - 0.0 + - - -1.151777 + - -0.21738 + - 0.0 + - - 1.226195 + - -1.280617 + - 0.0 + - - 2.086927 + - 0.372792 + - 0.0 + - - -0.11415 + - 1.505865 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index a0cddb95de..b7f77f9afc 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -46,6 +46,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.18828581684606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.584216 + - -0.029348 + - 0.0 + - - -0.704147 + - 0.147434 + - 0.0 + - - 1.281256 + - 0.804133 + - 0.0 + - - 1.024975 + - -1.02761 + - 0.0 + - - -1.59684 + - -0.459915 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 2939a0de54..bead556885 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -40,6 +40,40 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 103.80852839423224 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.816475 + - -7.0e-06 + - 0.0 + - - -0.472911 + - 3.0e-06 + - 0.0 + - - -1.019642 + - 0.939378 + - 0.0 + - - -1.019662 + - -0.93936 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 2bbeca6d66..0d935b3dc5 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -33,6 +33,35 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.53885708159453 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1133 + - - -0.761884 + - 0.0 + - -0.466776 + - - 0.761884 + - 0.0 + - -0.466776 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index a374dc4e79..9af4ff257e 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -51,6 +51,50 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.514074559541124 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.660782 + - 0.0 + - 0.958009 + - - -1.645862 + - 0.0 + - -0.444909 + - - 0.660782 + - 0.0 + - 0.958009 + - - 1.645862 + - 0.0 + - -0.444909 + - - -1.207426 + - 0.0 + - 1.889948 + - - 1.207426 + - 0.0 + - 1.889948 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 82cb4086e6..48aef21920 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -111,6 +111,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.147038905430554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.66105 + - -1.298735 + - -0.05579 + - - -0.661162 + - -1.298684 + - 0.055727 + - - -1.488657 + - -0.045921 + - 0.107686 + - - -0.691442 + - 1.183592 + - -0.321665 + - - 0.69153 + - 1.183521 + - 0.321719 + - - 1.488646 + - -0.046036 + - -0.107691 + - - 1.190358 + - -2.244488 + - -0.111387 + - - -1.190546 + - -2.244398 + - 0.11128 + - - -2.371492 + - -0.164732 + - -0.526381 + - - -1.8709 + - 0.091101 + - 1.126248 + - - -1.236137 + - 2.094445 + - -0.065321 + - - -0.57798 + - 1.176523 + - -1.410495 + - - 0.578067 + - 1.17641 + - 1.410549 + - - 1.236298 + - 2.094343 + - 0.065418 + - - 1.8709 + - 0.091003 + - -1.126246 + - - 2.371471 + - -0.164947 + - 0.526371 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 3773d0e353..6f5d9fc71d 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.019762778326296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.942621 + - 1.103951 + - -0.096871 + - - -8.8e-05 + - -5.8e-05 + - 0.37279 + - - 1.427327 + - 0.264212 + - -0.09671 + - - -0.484863 + - -1.368398 + - -0.096729 + - - -1.960578 + - 0.935887 + - 0.260939 + - - -0.61667 + - 2.082963 + - 0.260647 + - - -0.975076 + - 1.141682 + - -1.189689 + - - -0.000124 + - -1.3e-05 + - 1.468243 + - - 2.112208 + - -0.507538 + - 0.260874 + - - 1.790674 + - 1.229813 + - 0.261201 + - - 1.476399 + - 0.273482 + - -1.189523 + - - -1.495663 + - -1.575724 + - 0.260785 + - - 0.16976 + - -2.165828 + - 0.261188 + - - -0.501301 + - -1.415525 + - -1.189545 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index 9137c56707..c03b01d9d0 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -94,6 +94,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.80536467568944 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.26312 + - 0.677258 + - 0.102253 + - - 4.0e-06 + - -0.059038 + - -0.346808 + - - 1.26318 + - 0.677154 + - 0.102276 + - - -5.9e-05 + - -1.476214 + - 0.103457 + - - -1.281797 + - 1.695484 + - -0.291218 + - - -2.162426 + - 0.164414 + - -0.244169 + - - -1.306532 + - 0.73438 + - 1.192514 + - - 1.3e-05 + - -0.055492 + - -1.449754 + - - 1.281947 + - 1.695379 + - -0.291192 + - - 1.306579 + - 0.734269 + - 1.192538 + - - 2.16245 + - 0.164237 + - -0.244132 + - - -0.928082 + - -2.024443 + - 0.204828 + - - 0.92792 + - -2.024508 + - 0.204887 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index 70d5231f45..cac4d27c94 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.74774056322923 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.080541 + - 0.039771 + - 0.103332 + - - 0.750205 + - 0.678794 + - -0.274883 + - - -0.481192 + - 0.001849 + - 0.332887 + - - -1.74227 + - 0.795132 + - 0.00295 + - - -0.627401 + - -1.448181 + - -0.121072 + - - 2.190029 + - -0.020544 + - 1.18912 + - - 2.917788 + - 0.623066 + - -0.283208 + - - 2.174049 + - -0.970998 + - -0.296841 + - - 0.757136 + - 1.727456 + - 0.037642 + - - 0.643594 + - 0.687013 + - -1.365769 + - - -0.35557 + - 0.003778 + - 1.422432 + - - -1.664654 + - 1.82752 + - 0.350435 + - - -2.62443 + - 0.348705 + - 0.466347 + - - -1.910006 + - 0.818521 + - -1.077753 + - - -0.706492 + - -1.502312 + - -1.211065 + - - -1.528029 + - -1.899229 + - 0.30035 + - - 0.221898 + - -2.060725 + - 0.184209 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index aeaf63fdd5..cea7b84371 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -76,6 +76,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.07642731172382 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.289356 + - -0.199251 + - -0.006141 + - - 0.0 + - 0.535756 + - -0.02624 + - - -1.289356 + - -0.199252 + - -0.00614 + - - 1.303742 + - -0.999563 + - -0.754212 + - - 2.138793 + - 0.457928 + - -0.194683 + - - 1.464296 + - -0.68703 + - 0.964675 + - - 0.0 + - 1.604824 + - 0.144526 + - - -1.464294 + - -0.687031 + - 0.964677 + - - -2.138793 + - 0.457928 + - -0.19468 + - - -1.303743 + - -0.999564 + - -0.75421 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index 5226f5799d..2c21e1ed15 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -99,6 +99,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.65272662648441 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.948017 + - -0.119828 + - -1.0e-05 + - - 0.563255 + - 0.513436 + - -1.8e-05 + - - -0.563256 + - -0.513438 + - 1.8e-05 + - - -1.948017 + - 0.119826 + - 4.0e-06 + - - 2.090443 + - -0.749473 + - -0.881512 + - - 2.734277 + - 0.636838 + - -3.4e-05 + - - 2.090453 + - -0.749426 + - 0.881525 + - - 0.456276 + - 1.162671 + - 0.874988 + - - 0.456265 + - 1.162621 + - -0.875061 + - - -0.456274 + - -1.162676 + - -0.874987 + - - -0.456267 + - -1.162621 + - 0.875063 + - - -2.090445 + - 0.749477 + - 0.881502 + - - -2.734277 + - -0.63684 + - 3.2e-05 + - - -2.090453 + - 0.749418 + - -0.881535 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index d5cbdcf229..09fa872c42 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -94,6 +94,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.540207444578762 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.877787 + - -0.133973 + - 0.012356 + - - 0.505464 + - 0.522181 + - -0.045781 + - - -0.638301 + - -0.486902 + - 0.02023 + - - -1.986745 + - 0.129276 + - -0.008338 + - - 2.00383 + - -0.698525 + - 0.939287 + - - 2.01547 + - -0.829103 + - -0.819252 + - - 2.6763 + - 0.607772 + - -0.037831 + - - 0.400907 + - 1.231786 + - 0.780645 + - - 0.412994 + - 1.106063 + - -0.965813 + - - -0.540139 + - -1.208232 + - -0.800649 + - - -0.522286 + - -1.089687 + - 0.93591 + - - -2.86731 + - -0.468621 + - -0.200717 + - - -2.127376 + - 1.166401 + - 0.268632 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index 79157bc9f7..41bc2eb8bf 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -153,6 +153,135 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.48147521779697 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.814158 + - -0.35303 + - 3.1e-05 + - - 2.547848 + - 0.492767 + - -9.5e-05 + - - 1.273348 + - -0.342421 + - 2.6e-05 + - - 0.0 + - 0.49337 + - -8.8e-05 + - - -1.273347 + - -0.342422 + - 2.5e-05 + - - -2.547848 + - 0.492766 + - -7.6e-05 + - - -3.814157 + - -0.353031 + - 3.3e-05 + - - 3.854344 + - -0.997179 + - 0.881616 + - - 3.854345 + - -0.99744 + - -0.881363 + - - 4.710936 + - 0.268717 + - -6.0e-05 + - - 2.546145 + - 1.15057 + - 0.874846 + - - 2.546147 + - 1.150313 + - -0.875229 + - - 1.273959 + - -1.001694 + - -0.875387 + - - 1.273963 + - -1.001447 + - 0.875626 + - - 0.0 + - 1.152148 + - -0.875729 + - - 0.0 + - 1.152385 + - 0.875375 + - - -1.273956 + - -1.001459 + - 0.875617 + - - -1.273963 + - -1.001684 + - -0.875397 + - - -2.546143 + - 1.15055 + - 0.874879 + - - -2.546148 + - 1.150331 + - -0.875196 + - - -3.854348 + - -0.997418 + - -0.881378 + - - -3.854338 + - -0.997204 + - 0.881602 + - - -4.710935 + - 0.268715 + - -3.8e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index 38011d2c91..7460f2a8a8 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -135,6 +135,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.18685359328639 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.199501 + - -0.208411 + - -1.2e-05 + - - 1.877887 + - 0.548052 + - -2.0e-05 + - - 0.663926 + - -0.372961 + - -1.4e-05 + - - -0.663927 + - 0.37295 + - -1.7e-05 + - - -1.877889 + - -0.548063 + - -1.5e-05 + - - -3.199502 + - 0.208401 + - -1.3e-05 + - - 4.051291 + - 0.47366 + - -1.9e-05 + - - 3.28402 + - -0.848407 + - -0.881492 + - - 3.28402 + - -0.848389 + - 0.88148 + - - 1.830898 + - 1.204058 + - -0.875045 + - - 1.830896 + - 1.204073 + - 0.874993 + - - 0.709986 + - -1.030516 + - -0.875537 + - - 0.709988 + - -1.030506 + - 0.875518 + - - -0.709988 + - 1.030498 + - -0.875546 + - - -0.709989 + - 1.030502 + - 0.875509 + - - -1.830898 + - -1.204077 + - 0.875004 + - - -1.8309 + - -1.204077 + - -0.875034 + - - -3.284021 + - 0.84839 + - -0.881498 + - - -3.284021 + - 0.848386 + - 0.881474 + - - -4.051293 + - -0.473669 + - -1.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index 139ebfadd5..7daa0f648d 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -171,6 +171,150 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.749303760969966 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.46405 + - -0.256567 + - -1.3e-05 + - - 3.166061 + - 0.539756 + - -2.4e-05 + - - 1.924709 + - -0.34394 + - -1.8e-05 + - - 0.620137 + - 0.442161 + - -2.4e-05 + - - -0.620139 + - -0.442173 + - -2.4e-05 + - - -1.92471 + - 0.343928 + - -2.1e-05 + - - -3.166062 + - -0.539768 + - -2.9e-05 + - - -4.464051 + - 0.256555 + - -1.8e-05 + - - 5.336215 + - 0.399251 + - -1.8e-05 + - - 4.529029 + - -0.898844 + - -0.88149 + - - 4.529026 + - -0.898824 + - 0.881479 + - - 3.139023 + - 1.196873 + - -0.875064 + - - 3.139019 + - 1.196892 + - 0.875001 + - - 1.950714 + - -1.002573 + - 0.875499 + - - 1.950714 + - -1.002586 + - -0.875525 + - - 0.594721 + - 1.100572 + - -0.875542 + - - 0.594716 + - 1.100578 + - 0.875489 + - - -0.594721 + - -1.100587 + - -0.87554 + - - -0.594719 + - -1.100589 + - 0.87549 + - - -1.950714 + - 1.002573 + - -0.875529 + - - -1.950716 + - 1.002561 + - 0.875495 + - - -3.139022 + - -1.196904 + - 0.874996 + - - -3.139024 + - -1.196885 + - -0.875069 + - - -4.529029 + - 0.898834 + - -0.881494 + - - -4.529029 + - 0.89881 + - 0.881475 + - - -5.336216 + - -0.399262 + - -2.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index 4a3ad70fd2..515c581541 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.928815522969806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.540859 + - -0.324213 + - 2.0e-05 + - - 1.274416 + - 0.521427 + - -3.4e-05 + - - 0.0 + - -0.313707 + - 1.1e-05 + - - -1.274416 + - 0.521427 + - -3.3e-05 + - - -2.540859 + - -0.324213 + - 3.0e-06 + - - 3.43752 + - 0.29769 + - -1.8e-05 + - - 2.581154 + - -0.968536 + - -0.881423 + - - 2.581152 + - -0.968428 + - 0.881543 + - - 1.272717 + - 1.179052 + - -0.875132 + - - 1.272711 + - 1.179154 + - 0.874987 + - - 0.0 + - -0.973057 + - 0.875571 + - - 0.0 + - -0.973149 + - -0.87548 + - - -1.272717 + - 1.179144 + - 0.874996 + - - -1.272711 + - 1.179062 + - -0.875124 + - - -2.581152 + - -0.968519 + - -0.881453 + - - -2.581152 + - -0.968446 + - 0.881513 + - - -3.43752 + - 0.29769 + - -2.3e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index c058435268..5c359a737c 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -141,6 +141,125 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.58989971333169 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.711232 + - 0.000206 + - -0.241437 + - - -2.222927 + - -0.000304 + - -0.560293 + - - -1.350514 + - 0.000902 + - 0.697563 + - - 0.120122 + - 0.000394 + - 0.379281 + - - 0.811706 + - -1.194378 + - 0.205772 + - - 2.155697 + - -1.198211 + - -0.134042 + - - 2.832944 + - -0.000645 + - -0.306994 + - - 2.155974 + - 1.197441 + - -0.136576 + - - 0.811982 + - 1.194637 + - 0.203245 + - - -4.31236 + - -0.000669 + - -1.151922 + - - -3.98765 + - -0.88085 + - 0.342533 + - - -3.987438 + - 0.882543 + - 0.340697 + - - -1.970316 + - 0.873612 + - -1.167455 + - - -1.970526 + - -0.875544 + - -1.165633 + - - -1.596345 + - 0.878771 + - 1.30203 + - - -1.596555 + - -0.875648 + - 1.303858 + - - 0.28929 + - -2.134924 + - 0.342452 + - - 2.676603 + - -2.139201 + - -0.260767 + - - 3.883259 + - -0.001044 + - -0.569455 + - - 2.677097 + - 2.13804 + - -0.265292 + - - 0.289783 + - 2.135591 + - 0.337935 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 238cc39a2d..26bdf0b229 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -117,6 +117,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.241446951609035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.247576 + - 1.389142 + - -0.5921 + - - 4.0e-06 + - 2.8e-05 + - -1.7e-05 + - - -0.740378 + - -0.865412 + - -1.021946 + - - 1.339809 + - -0.653133 + - 0.346108 + - - -0.846981 + - 0.129488 + - 1.267799 + - - -0.694879 + - 1.878987 + - -0.848818 + - - 0.776132 + - 2.029143 + - 0.118624 + - - 0.851501 + - 1.325539 + - -1.500569 + - - -0.930327 + - -1.865185 + - -0.623879 + - - -1.702757 + - -0.421009 + - -1.287263 + - - -0.156335 + - -0.974262 + - -1.939067 + - - 1.191621 + - -1.648563 + - 0.771844 + - - 1.965649 + - -0.757984 + - -0.543504 + - - 1.890434 + - -0.054227 + - 1.07564 + - - -1.811482 + - 0.593938 + - 1.048529 + - - -1.039128 + - -0.85023 + - 1.712008 + - - -0.340476 + - 0.744112 + - 2.015966 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index a455beffc3..df6c6a27c7 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -75,6 +75,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.40814245647158 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.700013 + - -1.049054 + - 0.0 + - - -1.454038 + - 0.132398 + - 0.0 + - - -0.618306 + - 1.226992 + - 0.0 + - - 0.618324 + - 1.226996 + - 0.0 + - - 1.45405 + - 0.132404 + - 0.0 + - - 0.699993 + - -1.049041 + - 0.0 + - - -1.222117 + - -1.99865 + - 0.0 + - - -2.534689 + - 0.134317 + - 0.0 + - - 2.534699 + - 0.134379 + - 0.0 + - - 1.222098 + - -1.998646 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index cd4dc1f474..feede506df 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -94,6 +94,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.136337061766323 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.929266 + - -0.165574 + - -0.048425 + - - 0.564507 + - 0.506263 + - 0.044424 + - - -0.576213 + - -0.446152 + - 0.029559 + - - -1.976005 + - 0.041423 + - -0.040852 + - - 2.019493 + - -0.736448 + - -0.974515 + - - 2.079686 + - -0.855872 + - 0.78442 + - - 2.73573 + - 0.568671 + - -0.024182 + - - 0.447926 + - 1.227135 + - -0.775635 + - - 0.524309 + - 1.11808 + - 0.960182 + - - -0.387251 + - -1.488653 + - 0.259368 + - - -2.683469 + - -0.769266 + - -0.217313 + - - -2.279962 + - 0.541619 + - 0.890833 + - - -2.100881 + - 0.782841 + - -0.837689 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index 18f28dc620..de7988f759 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -94,6 +94,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.160446647679834 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.697055 + - 1.304746 + - -0.014484 + - - 0.000206 + - -0.000144 + - 0.152811 + - - 1.47829 + - -0.048799 + - -0.019875 + - - -0.78147 + - -1.256026 + - -0.016417 + - - -1.693565 + - 1.290556 + - 0.433466 + - - -0.130832 + - 2.125381 + - 0.432567 + - - -0.833149 + - 1.558447 + - -1.07819 + - - 1.762088 + - -0.058062 + - -1.084642 + - - 1.965876 + - 0.821453 + - 0.426002 + - - 1.907534 + - -0.949344 + - 0.425845 + - - -1.774872 + - -1.176912 + - 0.431668 + - - -0.934012 + - -1.498516 + - -1.080508 + - - -0.270539 + - -2.112897 + - 0.429266 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index 71f4a48e49..6972539df8 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -87,6 +87,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.8411948948207497 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.952032 + - -0.079038 + - 4.1e-05 + - - 0.533232 + - 0.393305 + - 7.4e-05 + - - -0.533232 + - -0.393313 + - -2.1e-05 + - - -1.952033 + - 0.07903 + - 1.3e-05 + - - 2.008671 + - -1.168531 + - -7.7e-05 + - - 2.488714 + - 0.290237 + - 0.877975 + - - 2.488736 + - 0.290428 + - -0.8778 + - - 0.385143 + - 1.471478 + - 0.000187 + - - -0.385144 + - -1.471486 + - -0.000134 + - - -2.488716 + - -0.290246 + - -0.877921 + - - -2.488737 + - -0.290435 + - 0.877855 + - - -2.008672 + - 1.168523 + - 0.000129 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 From 280bc8917af7b8f17125dc26ec571a18cd3d4102 Mon Sep 17 00:00:00 2001 From: Mark Payne Date: Wed, 27 May 2020 14:15:55 -0400 Subject: [PATCH 30/75] Add B3LYP-D3BJ/def2-TZVP calculations --- input/reference_sets/main/(E)-Diazene.yml | 34 +++++ .../main/(Methylamino)methyl.yml | 59 +++++++ .../main/(Methylthio)cyclopentane.yml | 109 +++++++++++++ .../main/(Methylthio)ethane.yml | 74 +++++++++ .../reference_sets/main/(R)-(-)-2-Butanol.yml | 89 +++++++++++ input/reference_sets/main/(Z)-2-Pentene.yml | 89 +++++++++++ .../main/1-(Methylthio)butane.yml | 104 +++++++++++++ input/reference_sets/main/1-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/1-Butene.yml | 74 +++++++++ input/reference_sets/main/1-Butyne.yml | 64 ++++++++ input/reference_sets/main/1-Hydroxyethyl.yml | 54 +++++++ .../main/1-Methyl-1H-Pyrrole.yml | 79 ++++++++++ .../main/1-Methylcyclopentene.yml | 94 ++++++++++++ input/reference_sets/main/1-Methylethenyl.yml | 54 +++++++ input/reference_sets/main/1-Pentanethiol.yml | 104 +++++++++++++ input/reference_sets/main/1-Pentanol.yml | 104 +++++++++++++ input/reference_sets/main/1-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/1-Propanol.yml | 74 +++++++++ input/reference_sets/main/1-Propenyl.yml | 54 +++++++ .../reference_sets/main/1-Propynyl anion.yml | 44 ++++++ input/reference_sets/main/1-Propynyl.yml | 44 ++++++ .../reference_sets/main/11-Dichloroethane.yml | 54 +++++++ .../reference_sets/main/11-Dichloroethene.yml | 44 ++++++ .../reference_sets/main/11-Difluoroethane.yml | 54 +++++++ .../reference_sets/main/11-Difluoroethene.yml | 44 ++++++ .../main/11-Dimethoxyethane.yml | 94 ++++++++++++ .../main/111-Trichloroethane.yml | 54 +++++++ input/reference_sets/main/12-Butadiene.yml | 64 ++++++++ .../reference_sets/main/12-Butanediamine.yml | 104 +++++++++++++ .../reference_sets/main/12-Diaminopropane.yml | 89 +++++++++++ .../reference_sets/main/12-Dichloroethane.yml | 54 +++++++ .../main/12-Difluoroacetylene.yml | 34 +++++ .../reference_sets/main/12-Difluoroethane.yml | 54 +++++++ .../main/12-Dimethoxyethane.yml | 94 ++++++++++++ .../reference_sets/main/12-Ethanedithiol.yml | 64 ++++++++ .../main/12-Propadienyl anion.yml | 44 ++++++ .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 64 ++++++++ input/reference_sets/main/13-Butadiyne.yml | 44 ++++++ .../main/13-Dithiane-2-thione.yml | 64 ++++++++ .../reference_sets/main/13-Propanedithiol.yml | 79 ++++++++++ input/reference_sets/main/135-Triazine.yml | 59 +++++++ input/reference_sets/main/135-Trioxane.yml | 74 +++++++++ .../reference_sets/main/14-Butanedithiol.yml | 94 ++++++++++++ .../main/14-Difluorobenzene.yml | 74 +++++++++ input/reference_sets/main/14-Dioxane.yml | 84 ++++++++++ input/reference_sets/main/15-Hexadiene.yml | 94 ++++++++++++ input/reference_sets/main/1H-124-Triazole.yml | 54 +++++++ input/reference_sets/main/1H-Imidazole.yml | 59 +++++++ input/reference_sets/main/1H-Pyrazole.yml | 59 +++++++ .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Bromoethanol.yml | 59 +++++++ input/reference_sets/main/2-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/2-Butyne.yml | 64 ++++++++ .../reference_sets/main/2-Butynedinitrile.yml | 44 ++++++ input/reference_sets/main/2-Chlorobutane.yml | 84 ++++++++++ input/reference_sets/main/2-Chloroethanol.yml | 59 +++++++ input/reference_sets/main/2-Hydroxyethyl.yml | 54 +++++++ .../reference_sets/main/2-Methoxypropane.yml | 89 +++++++++++ .../main/2-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-1-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-1-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 104 +++++++++++++ .../main/2-Methyl-2-(methylthio)propane.yml | 104 +++++++++++++ .../main/2-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-2-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-2-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-2H-tetrazole.yml | 64 ++++++++ .../main/2-Methylpropanamide.yml | 89 +++++++++++ .../reference_sets/main/2-Methylthiophene.yml | 74 +++++++++ input/reference_sets/main/2-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/2-Propanol.yml | 74 +++++++++ input/reference_sets/main/2-Propynyl.yml | 44 ++++++ .../main/22-Dimethyl-1-propanethiol.yml | 104 +++++++++++++ input/reference_sets/main/23-Butanedione.yml | 74 +++++++++ .../main/23-Dihydrothiophene.yml | 69 +++++++++ .../reference_sets/main/23-Dimethylbutane.yml | 114 ++++++++++++++ .../main/25-Dihydrothiophene.yml | 69 +++++++++ .../main/3-Ethylsulphinyl-1-propene.yml | 99 ++++++++++++ .../main/3-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanone.yml | 94 ++++++++++++ .../main/3-Methylenepentane.yml | 104 +++++++++++++ .../reference_sets/main/3-Methylisoxazole.yml | 69 +++++++++ .../reference_sets/main/3-Methylthiophene.yml | 74 +++++++++ .../main/34-Dihydro-2H-pyran.yml | 84 ++++++++++ .../main/4-Methylene-2-oxetanone.yml | 64 ++++++++ .../reference_sets/main/4-Methylthiazole.yml | 69 +++++++++ .../main/4-Thiazolecarbonitrile.yml | 59 +++++++ .../main/45-Dihydro-2-methyl-oxazole.yml | 79 ++++++++++ .../reference_sets/main/5-Methylisoxazole.yml | 69 +++++++++ input/reference_sets/main/Acetaldehyde.yml | 49 ++++++ input/reference_sets/main/Acetaldoxime.yml | 59 +++++++ input/reference_sets/main/Acetic acid.yml | 54 +++++++ input/reference_sets/main/Acetone.yml | 64 ++++++++ input/reference_sets/main/Acetonyl.yml | 59 +++++++ input/reference_sets/main/Acetyl chloride.yml | 49 ++++++ input/reference_sets/main/Acetyl.yml | 44 ++++++ input/reference_sets/main/Acetylene.yml | 34 +++++ input/reference_sets/main/Allene.yml | 49 ++++++ input/reference_sets/main/Allyl.yml | 54 +++++++ input/reference_sets/main/Amidogen.yml | 29 ++++ input/reference_sets/main/Aminomethyl.yml | 44 ++++++ input/reference_sets/main/Aminomethylium.yml | 44 ++++++ input/reference_sets/main/Ammonia.yml | 34 +++++ input/reference_sets/main/Ammonium.yml | 39 +++++ input/reference_sets/main/Aniline.yml | 84 ++++++++++ input/reference_sets/main/Anisole.yml | 94 ++++++++++++ input/reference_sets/main/Azanide.yml | 29 ++++ input/reference_sets/main/Benzaldehyde.yml | 84 ++++++++++ input/reference_sets/main/Benzene.yml | 74 +++++++++ input/reference_sets/main/Benzenethiol.yml | 79 ++++++++++ input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 84 ++++++++++ .../main/Bicyclo1.1.0butane.yml | 64 ++++++++ .../main/Bromine monochloride.yml | 24 +++ .../main/Bromine monofluoride.yml | 24 +++ .../reference_sets/main/Bromine monoxide.yml | 24 +++ .../main/Bromodifluoromethane.yml | 39 +++++ .../main/Bromotrichloromethane.yml | 39 +++++ .../main/Bromotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Butanamide.yml | 89 +++++++++++ input/reference_sets/main/Carbon dioxide.yml | 29 ++++ .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 24 +++ input/reference_sets/main/Carbonic acid.yml | 44 ++++++ .../main/Carbonoxidesulfide.yml | 29 ++++ .../reference_sets/main/Chlorine fluoride.yml | 24 +++ .../reference_sets/main/Chlorine monoxide.yml | 24 +++ .../main/Chloro hypochlorite.yml | 29 ++++ input/reference_sets/main/Chloroacetylene.yml | 34 +++++ input/reference_sets/main/Chlorobenzene.yml | 74 +++++++++ .../reference_sets/main/Chlorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Chloroethane.yml | 54 +++++++ input/reference_sets/main/Chloroform.yml | 39 +++++ input/reference_sets/main/Chloroformyl.yml | 29 ++++ input/reference_sets/main/Chloromethane.yml | 39 +++++ input/reference_sets/main/Chloromethyl.yml | 34 +++++ input/reference_sets/main/Chloromethylene.yml | 29 ++++ .../main/Chlorooxy hypochlorite.yml | 34 +++++ .../main/Chlorotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Cyanato.yml | 29 ++++ input/reference_sets/main/Cyanic acid.yml | 34 +++++ input/reference_sets/main/Cyanic fluoride.yml | 29 ++++ input/reference_sets/main/Cyanide.yml | 24 +++ .../reference_sets/main/Cyanogen chloride.yml | 29 ++++ input/reference_sets/main/Cyanogen.yml | 34 +++++ input/reference_sets/main/Cyclobutane.yml | 74 +++++++++ input/reference_sets/main/Cyclobutene.yml | 64 ++++++++ input/reference_sets/main/Cyclobutylamine.yml | 84 ++++++++++ input/reference_sets/main/Cyclohexane.yml | 104 +++++++++++++ input/reference_sets/main/Cyclohexanone.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentadiene.yml | 69 +++++++++ .../reference_sets/main/Cyclopentanamine.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentane.yml | 89 +++++++++++ .../reference_sets/main/Cyclopentanethiol.yml | 94 ++++++++++++ input/reference_sets/main/Cyclopentene.yml | 79 ++++++++++ .../reference_sets/main/Cycloprop-1-enyl.yml | 44 ++++++ .../reference_sets/main/Cycloprop-2-enyl.yml | 44 ++++++ input/reference_sets/main/Cyclopropane.yml | 59 +++++++ .../main/Cyclopropanecarbonitrile.yml | 64 ++++++++ input/reference_sets/main/Cyclopropene.yml | 49 ++++++ .../main/Cyclopropenylidene.yml | 39 +++++ input/reference_sets/main/Diazenyl.yml | 29 ++++ input/reference_sets/main/Diazynium.yml | 29 ++++ input/reference_sets/main/Dibromine.yml | 24 +++ input/reference_sets/main/Dibromophosgene.yml | 34 +++++ input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 34 +++++ input/reference_sets/main/Dichloromethane.yml | 39 +++++ input/reference_sets/main/Dichloromethyl.yml | 34 +++++ .../reference_sets/main/Dichloromethylene.yml | 29 ++++ .../reference_sets/main/Diethyl sulfoxide.yml | 94 ++++++++++++ .../main/Diethylhydroxylamine.yml | 99 ++++++++++++ input/reference_sets/main/Difluorine.yml | 24 +++ .../main/Difluorodichloromethane.yml | 39 +++++ .../reference_sets/main/Difluorodioxidane.yml | 34 +++++ .../reference_sets/main/Difluoromethylene.yml | 29 ++++ .../reference_sets/main/Difluorophosgene.yml | 34 +++++ .../main/Dihydro-2-(3H)-thiophenone.yml | 74 +++++++++ .../main/Dihydro-3-(2H)-thiophenone.yml | 74 +++++++++ input/reference_sets/main/Dihydrogen.yml | 24 +++ .../reference_sets/main/Dimethoxymethane.yml | 79 ++++++++++ .../main/Dimethyl disulfide.yml | 64 ++++++++ .../main/Dimethyl ester sulfurous acid.yml | 74 +++++++++ input/reference_sets/main/Dimethyl ether.yml | 59 +++++++ .../reference_sets/main/Dimethyl sulfate.yml | 79 ++++++++++ .../reference_sets/main/Dimethyl sulfide.yml | 59 +++++++ .../main/Dimethyl sulfoxide.yml | 64 ++++++++ input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen pentoxide.yml | 49 ++++++ .../main/Dinitrogen tetraoxide.yml | 44 ++++++ .../main/Dinitrogen trioxide.yml | 39 +++++ input/reference_sets/main/Dinitrogen.yml | 24 +++ input/reference_sets/main/Dioxidanide.yml | 29 ++++ input/reference_sets/main/Dioxidanyl.yml | 29 ++++ input/reference_sets/main/Dioxirane.yml | 39 +++++ input/reference_sets/main/Dioxygen.yml | 24 +++ input/reference_sets/main/Dioxymethyl.yml | 39 +++++ .../reference_sets/main/Disulfur monoxide.yml | 29 ++++ input/reference_sets/main/Disulfur.yml | 24 +++ input/reference_sets/main/Ethane.yml | 54 +++++++ .../reference_sets/main/Ethanedithioamide.yml | 64 ++++++++ input/reference_sets/main/Ethanethiol.yml | 59 +++++++ input/reference_sets/main/Ethanol.yml | 59 +++++++ input/reference_sets/main/Ethenol.yml | 49 ++++++ input/reference_sets/main/Ethoxide.yml | 54 +++++++ input/reference_sets/main/Ethoxy.yml | 54 +++++++ .../main/Ethoxyacetonitrile.yml | 79 ++++++++++ input/reference_sets/main/Ethoxyethene.yml | 79 ++++++++++ input/reference_sets/main/Ethyl acetate.yml | 84 ++++++++++ input/reference_sets/main/Ethyl bromide.yml | 54 +++++++ .../main/Ethyl methyl sulfite.yml | 89 +++++++++++ .../main/Ethyl propyl sulfide.yml | 104 +++++++++++++ input/reference_sets/main/Ethyl.yml | 49 ++++++ input/reference_sets/main/Ethylbenzene.yml | 104 +++++++++++++ .../reference_sets/main/Ethylcyclobutane.yml | 104 +++++++++++++ input/reference_sets/main/Ethylene glycol.yml | 64 ++++++++ input/reference_sets/main/Ethylene.yml | 44 ++++++ input/reference_sets/main/Ethylenediamine.yml | 74 +++++++++ input/reference_sets/main/Ethylidene.yml | 44 ++++++ input/reference_sets/main/Ethylidyne.yml | 39 +++++ input/reference_sets/main/Ethynol anion.yml | 34 +++++ input/reference_sets/main/Fluoroacetylene.yml | 34 +++++ input/reference_sets/main/Fluorobenzene.yml | 74 +++++++++ .../reference_sets/main/Fluorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Fluoroethane.yml | 54 +++++++ input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 29 ++++ input/reference_sets/main/Fluoromethylene.yml | 29 ++++ .../reference_sets/main/Fluoromethylidyne.yml | 24 +++ input/reference_sets/main/Fluorooxidanyl.yml | 24 +++ .../main/Formaldehyde cation.yml | 34 +++++ input/reference_sets/main/Formaldehyde.yml | 34 +++++ input/reference_sets/main/Formate.yml | 34 +++++ input/reference_sets/main/Formic acid.yml | 39 +++++ input/reference_sets/main/Formyl anion.yml | 29 ++++ input/reference_sets/main/Formyl chloride.yml | 34 +++++ input/reference_sets/main/Formyl fluoride.yml | 34 +++++ input/reference_sets/main/Formyl.yml | 29 ++++ input/reference_sets/main/Formyloxidanyl.yml | 34 +++++ input/reference_sets/main/Fulminic acid.yml | 34 +++++ input/reference_sets/main/Fulvene.yml | 74 +++++++++ input/reference_sets/main/Furan.yml | 59 +++++++ input/reference_sets/main/Glyoxal.yml | 44 ++++++ input/reference_sets/main/Hydrazine.yml | 44 ++++++ .../main/Hydrazinecarbothioamide.yml | 64 ++++++++ input/reference_sets/main/Hydrazino.yml | 39 +++++ input/reference_sets/main/Hydrazoic acid.yml | 34 +++++ .../reference_sets/main/Hydrogen bromide.yml | 24 +++ .../reference_sets/main/Hydrogen chloride.yml | 24 +++ .../reference_sets/main/Hydrogen cyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen fluoride.yml | 24 +++ .../main/Hydrogen isocyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen peroxide.yml | 34 +++++ .../reference_sets/main/Hydrogen sulfide.yml | 29 ++++ input/reference_sets/main/Hydroxide.yml | 24 +++ input/reference_sets/main/Hydroxyformyl.yml | 34 +++++ input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 39 +++++ input/reference_sets/main/Hydroxymethyl.yml | 39 +++++ .../reference_sets/main/Hydroxymethylene.yml | 34 +++++ .../reference_sets/main/Hydroxymethylium.yml | 39 +++++ .../main/Hydroxyoxomethylium.yml | 34 +++++ input/reference_sets/main/Hypobromite.yml | 24 +++ .../reference_sets/main/Hypobromous acid.yml | 29 ++++ .../reference_sets/main/Hypochlorous acid.yml | 29 ++++ .../reference_sets/main/Hypoflorous acid.yml | 29 ++++ input/reference_sets/main/Hypofluorite.yml | 24 +++ input/reference_sets/main/Imidogen.yml | 24 +++ input/reference_sets/main/Iminomethyl.yml | 34 +++++ input/reference_sets/main/Isobutene.yml | 74 +++++++++ input/reference_sets/main/Isocyanic acid.yml | 34 +++++ .../reference_sets/main/Isofulminic acid.yml | 34 +++++ input/reference_sets/main/Isoprene.yml | 79 ++++++++++ input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 49 ++++++ .../main/Metadifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Methane.yml | 39 +++++ input/reference_sets/main/Methanethiol.yml | 44 ++++++ input/reference_sets/main/Methanide.yml | 34 +++++ input/reference_sets/main/Methanimine.yml | 39 +++++ input/reference_sets/main/Methanol.yml | 44 ++++++ input/reference_sets/main/Methoxide.yml | 39 +++++ input/reference_sets/main/Methoxy.yml | 39 +++++ .../main/Methoxyacetonitrile.yml | 64 ++++++++ input/reference_sets/main/Methyl bromide.yml | 39 +++++ input/reference_sets/main/Methyl fluoride.yml | 39 +++++ input/reference_sets/main/Methyl formate.yml | 54 +++++++ .../main/Methyl hydroperoxide.yml | 49 ++++++ input/reference_sets/main/Methyl nitrate.yml | 54 +++++++ input/reference_sets/main/Methyl nitrite.yml | 49 ++++++ .../main/Methyl propyl ether.yml | 89 +++++++++++ input/reference_sets/main/Methyl.yml | 34 +++++ .../main/Methylamidogen anion.yml | 44 ++++++ input/reference_sets/main/Methylamidogen.yml | 44 ++++++ input/reference_sets/main/Methylamine.yml | 49 ++++++ .../main/Methylcyclopentane.yml | 104 +++++++++++++ .../main/Methylene fluoride.yml | 39 +++++ input/reference_sets/main/Methylene.yml | 29 ++++ .../main/Methyleneamidogen anion.yml | 34 +++++ .../reference_sets/main/Methyleneamidogen.yml | 34 +++++ input/reference_sets/main/Methylidyne.yml | 24 +++ input/reference_sets/main/Methylium.yml | 34 +++++ .../main/Methylperoxy anion.yml | 44 ++++++ input/reference_sets/main/Methylperoxy.yml | 44 ++++++ input/reference_sets/main/Methylthiirane.yml | 64 ++++++++ input/reference_sets/main/Nitrate.yml | 34 +++++ input/reference_sets/main/Nitric acid.yml | 39 +++++ input/reference_sets/main/Nitric oxide.yml | 24 +++ input/reference_sets/main/Nitrilomethyl.yml | 24 +++ input/reference_sets/main/Nitrite.yml | 29 ++++ input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 29 ++++ input/reference_sets/main/Nitromethane.yml | 49 ++++++ input/reference_sets/main/Nitronium.yml | 29 ++++ input/reference_sets/main/Nitrooxidanyl.yml | 34 +++++ .../reference_sets/main/Nitrosyl chloride.yml | 29 ++++ .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 34 +++++ input/reference_sets/main/Nitrous oxide.yml | 29 ++++ input/reference_sets/main/Nitroxyl.yml | 34 +++++ input/reference_sets/main/Nitryl chloride.yml | 34 +++++ input/reference_sets/main/Octasulfur.yml | 54 +++++++ .../main/Orthodifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Oxetane.yml | 64 ++++++++ input/reference_sets/main/Oxirane.yml | 49 ++++++ input/reference_sets/main/Oxoethenyl.yml | 34 +++++ input/reference_sets/main/Oxomethylium.yml | 29 ++++ input/reference_sets/main/Oxonium.yml | 34 +++++ .../reference_sets/main/Oxygen difluoride.yml | 29 ++++ input/reference_sets/main/Ozone.yml | 29 ++++ .../main/Peroxyhypochlorous acid.yml | 34 +++++ .../main/Peroxynitrous acid.yml | 39 +++++ input/reference_sets/main/Phenide.yml | 69 +++++++++ input/reference_sets/main/Phenol.yml | 79 ++++++++++ input/reference_sets/main/Phenolate.yml | 74 +++++++++ input/reference_sets/main/Phenoxy.yml | 74 +++++++++ input/reference_sets/main/Phenyl.yml | 69 +++++++++ input/reference_sets/main/Phenylethene.yml | 94 ++++++++++++ input/reference_sets/main/Phenylium.yml | 69 +++++++++ input/reference_sets/main/Phosgene.yml | 34 +++++ input/reference_sets/main/Piperidine.yml | 99 ++++++++++++ .../reference_sets/main/Propadienylidene.yml | 39 +++++ input/reference_sets/main/Propanamide.yml | 74 +++++++++ input/reference_sets/main/Propane.yml | 69 +++++++++ input/reference_sets/main/Propene.yml | 59 +++++++ input/reference_sets/main/Propionaldehyde.yml | 64 ++++++++ input/reference_sets/main/Propyl.yml | 64 ++++++++ input/reference_sets/main/Propylene oxide.yml | 64 ++++++++ input/reference_sets/main/Propyne.yml | 49 ++++++ input/reference_sets/main/Propynylidene.yml | 39 +++++ input/reference_sets/main/Pyridine.yml | 69 +++++++++ input/reference_sets/main/Pyrrolidine.yml | 84 ++++++++++ .../main/S-Ethyl thioacetate.yml | 84 ++++++++++ .../main/S-Isopropyl thioacetate.yml | 99 ++++++++++++ input/reference_sets/main/Succinic acid.yml | 84 ++++++++++ input/reference_sets/main/Succinonitrile.yml | 64 ++++++++ input/reference_sets/main/Sulfanyl.yml | 24 +++ .../main/Sulfur Hexafluoride.yml | 49 ++++++ input/reference_sets/main/Sulfur dioxide.yml | 29 ++++ input/reference_sets/main/Sulfur monoxide.yml | 24 +++ input/reference_sets/main/Sulfur trioxide.yml | 34 +++++ input/reference_sets/main/Sulfuric acid.yml | 49 ++++++ .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 39 +++++ .../main/Tetrafluoroethylene.yml | 44 ++++++ .../main/Tetrafluoromethane.yml | 39 +++++ .../main/Tetrahydro-2-methylthiophene.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-pyran.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-thiopyran.yml | 94 ++++++++++++ .../main/Tetrahydro-3-methylthiophene.yml | 94 ++++++++++++ input/reference_sets/main/Tetrahydrofuran.yml | 79 ++++++++++ .../main/Tetrahydrothiophene.yml | 79 ++++++++++ .../main/Tetramethylthiourea.yml | 114 ++++++++++++++ input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thiirane.yml | 49 ++++++ input/reference_sets/main/Thioacetamide.yml | 59 +++++++ input/reference_sets/main/Thiophene.yml | 59 +++++++ input/reference_sets/main/Thiourea.yml | 54 +++++++ input/reference_sets/main/Toluene.yml | 89 +++++++++++ input/reference_sets/main/Trichloromethyl.yml | 34 +++++ input/reference_sets/main/Trifluoromethyl.yml | 34 +++++ input/reference_sets/main/Trimethylamine.yml | 79 ++++++++++ .../reference_sets/main/Trimethylthiirane.yml | 94 ++++++++++++ input/reference_sets/main/Trioxidane.yml | 39 +++++ input/reference_sets/main/Trioxidanyl.yml | 34 +++++ input/reference_sets/main/Vinoxide.yml | 44 ++++++ input/reference_sets/main/Vinoxy.yml | 44 ++++++ input/reference_sets/main/Vinyl anion.yml | 39 +++++ input/reference_sets/main/Vinyl bromide.yml | 44 ++++++ input/reference_sets/main/Vinyl chloride.yml | 44 ++++++ input/reference_sets/main/Vinyl ether.yml | 69 +++++++++ input/reference_sets/main/Vinyl fluoride.yml | 44 ++++++ input/reference_sets/main/Vinyl.yml | 39 +++++ input/reference_sets/main/Vinylidene.yml | 34 +++++ input/reference_sets/main/Water.yml | 29 ++++ .../main/cis-12-Dichloroethene.yml | 44 ++++++ input/reference_sets/main/cyclohexene.yml | 94 ++++++++++++ .../main/gammaButyrolactone.yml | 74 +++++++++ input/reference_sets/main/iso-Butane.yml | 84 ++++++++++ input/reference_sets/main/iso-Butyl.yml | 79 ++++++++++ input/reference_sets/main/iso-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/iso-Propyl.yml | 64 ++++++++ input/reference_sets/main/meta-Xylene.yml | 104 +++++++++++++ input/reference_sets/main/n-Butane.yml | 84 ++++++++++ input/reference_sets/main/n-Butyl.yml | 79 ++++++++++ input/reference_sets/main/n-Heptane.yml | 129 ++++++++++++++++ input/reference_sets/main/n-Hexane.yml | 114 ++++++++++++++ input/reference_sets/main/n-Octane.yml | 144 ++++++++++++++++++ input/reference_sets/main/n-Pentane.yml | 99 ++++++++++++ .../reference_sets/main/n-Propyl benzene.yml | 119 +++++++++++++++ input/reference_sets/main/o-Benzyne.yml | 64 ++++++++ input/reference_sets/main/sec-Butyl.yml | 79 ++++++++++ input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 416 files changed, 23589 insertions(+) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index c7f2ec93a4..73accfaa4f 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.21834966137405 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.177801 + - -0.661835 + - 0.0 + - - 0.588271 + - 0.188147 + - 0.0 + - - -0.588271 + - -0.188147 + - 0.0 + - - -1.177801 + - 0.661835 + - 0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index c0bd45f8f2..3dc2cace45 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.20465993775791 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.187706 + - -0.186615 + - -0.032897 + - - -0.094797 + - 0.468817 + - 0.123863 + - - -1.253113 + - -0.255177 + - -0.086696 + - - 1.377634 + - -0.515186 + - -1.063466 + - - 1.221887 + - -1.066614 + - 0.612386 + - - 1.98599 + - 0.488633 + - 0.274839 + - - -0.11911 + - 1.415229 + - -0.224126 + - - -2.184773 + - 0.290481 + - -0.055907 + - - -1.241099 + - -1.291102 + - 0.222764 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 8e29aa54bc..4d7048a279 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -20,6 +20,115 @@ adjacency_list: | 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.0786573979963348 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.600757 + - -0.523823 + - -0.004575 + - - 1.283834 + - 0.648459 + - 0.408631 + - - 0.001276 + - 0.157176 + - -0.803664 + - - -1.209617 + - 1.083988 + - -0.631271 + - - -2.047301 + - 0.459427 + - 0.507531 + - - -1.57191 + - -1.01162 + - 0.630961 + - - -0.594924 + - -1.227885 + - -0.535829 + - - 2.879801 + - -0.439175 + - -1.055499 + - - 2.314917 + - -1.551247 + - 0.217696 + - - 3.461038 + - -0.260861 + - 0.609416 + - - 0.445677 + - 0.238137 + - -1.796746 + - - -1.776 + - 1.078549 + - -1.565477 + - - -0.923354 + - 2.117361 + - -0.434935 + - - -3.112969 + - 0.52468 + - 0.287043 + - - -1.883967 + - 0.992692 + - 1.443601 + - - -2.399561 + - -1.720385 + - 0.600648 + - - -1.054635 + - -1.158997 + - 1.578434 + - - -1.137344 + - -1.542 + - -1.433657 + - - 0.153382 + - -1.993021 + - -0.331116 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index 40c493cafa..50faa019b6 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.08733608223085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.825205 + - -0.551782 + - 0.26009 + - - 0.947784 + - 0.438829 + - -0.492493 + - - -0.713349 + - 0.679335 + - 0.213614 + - - -1.460675 + - -0.933862 + - -0.138697 + - - 1.942783 + - -0.251474 + - 1.301698 + - - 2.816124 + - -0.607806 + - -0.197962 + - - 1.398719 + - -1.555544 + - 0.244493 + - - 0.838319 + - 0.151149 + - -1.540637 + - - 1.393942 + - 1.4346 + - -0.477965 + - - -1.428137 + - -1.151364 + - -1.206987 + - - -0.976964 + - -1.736396 + - 0.416472 + - - -2.501754 + - -0.872277 + - 0.175015 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index a01cfd9aee..b14d8c0456 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.6206501160366 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.783238 + - 0.68143 + - -0.002695 + - - -0.47759 + - -0.033718 + - -0.320267 + - - -0.477529 + - -1.361449 + - 0.217484 + - - 0.732585 + - 0.679753 + - 0.264638 + - - 2.060975 + - 0.032211 + - -0.112676 + - - -1.92149 + - 0.754713 + - 1.077774 + - - -2.637227 + - 0.142114 + - -0.420885 + - - -1.788831 + - 1.688798 + - -0.424328 + - - -0.355003 + - -0.088522 + - -1.412041 + - - -1.235819 + - -1.836798 + - -0.137316 + - - 0.619872 + - 0.699513 + - 1.352968 + - - 0.712034 + - 1.718987 + - -0.075633 + - - 2.201689 + - 0.030219 + - -1.19659 + - - 2.899653 + - 0.57176 + - 0.330746 + - - 2.098332 + - -1.000868 + - 0.231536 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 14dd1a697a..561aa2fda0 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.34088482378232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.038302 + - -0.687448 + - 0.06957 + - - 1.296309 + - 0.610528 + - 0.154122 + - - 0.014695 + - 0.834779 + - -0.128035 + - - -1.014094 + - -0.154844 + - -0.585108 + - - -2.158774 + - -0.308196 + - 0.423063 + - - 2.478982 + - -0.943169 + - 1.037552 + - - 1.40541 + - -1.51765 + - -0.239745 + - - 2.867355 + - -0.614408 + - -0.640648 + - - 1.89028 + - 1.457863 + - 0.485484 + - - -0.355599 + - 1.849193 + - -7.7e-05 + - - -1.429513 + - 0.182839 + - -1.541121 + - - -0.561471 + - -1.128843 + - -0.775073 + - - -2.639299 + - 0.652925 + - 0.619108 + - - -2.921731 + - -0.994946 + - 0.051481 + - - -1.787327 + - -0.692433 + - 1.374769 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index 45b83ff63a..fe9c6af302 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.097108366539748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.033537 + - -0.608047 + - 0.157071 + - - 1.744191 + - 0.150519 + - 0.456016 + - - 0.857385 + - 0.315089 + - -0.774276 + - - -0.447606 + - 1.062109 + - -0.511256 + - - -1.613074 + - 0.244416 + - 0.626903 + - - -2.124816 + - -1.165399 + - -0.390449 + - - 3.65196 + - -0.709405 + - 1.050625 + - - 3.628677 + - -0.096021 + - -0.603268 + - - 2.819911 + - -1.613506 + - -0.214156 + - - 1.983902 + - 1.140968 + - 0.857482 + - - 1.179866 + - -0.366074 + - 1.235604 + - - 1.407658 + - 0.863357 + - -1.54767 + - - 0.639314 + - -0.667607 + - -1.203382 + - - -0.243146 + - 2.028203 + - -0.044528 + - - -0.974508 + - 1.261151 + - -1.446877 + - - -2.541651 + - -0.827741 + - -1.340113 + - - -1.30107 + - -1.853987 + - -0.574351 + - - -2.899354 + - -1.690446 + - 0.166735 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index 4850d1205c..dba2ada066 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.766314992294104 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.361392 + - -0.197162 + - 0.088154 + - - 0.752539 + - 0.659343 + - -0.052631 + - - -0.459594 + - -0.258309 + - 0.024323 + - - -1.780408 + - 0.50863 + - -0.036537 + - - -2.998502 + - -0.40821 + - 0.031627 + - - 2.238444 + - -0.948891 + - -1.018711 + - - 0.742471 + - 1.247683 + - -0.970921 + - - 0.751934 + - 1.365311 + - 0.780267 + - - -0.419172 + - -0.979301 + - -0.79855 + - - -0.409401 + - -0.842739 + - 0.946853 + - - -1.815824 + - 1.097699 + - -0.958629 + - - -1.816826 + - 1.228971 + - 0.787091 + - - -3.003284 + - -0.985923 + - 0.958797 + - - -3.00272 + - -1.117644 + - -0.799239 + - - -3.928691 + - 0.160903 + - -0.011544 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 17f0250542..b436d3af17 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.527589563881955 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.445357 + - -0.573902 + - -1.3e-05 + - - 0.638342 + - 0.71849 + - -4.1e-05 + - - -0.853597 + - 0.557118 + - -1.0e-06 + - - -1.526529 + - -0.58691 + - 5.3e-05 + - - 1.22626 + - -1.178709 + - -0.882028 + - - 2.51469 + - -0.358495 + - -4.6e-05 + - - 1.226301 + - -1.178645 + - 0.882056 + - - 0.916795 + - 1.326673 + - -0.868946 + - - 0.916835 + - 1.326736 + - 0.868807 + - - -1.414615 + - 1.488363 + - -1.8e-05 + - - -2.608749 + - -0.599924 + - 7.9e-05 + - - -1.030679 + - -1.54935 + - 7.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index 6d06a45a5f..16af77aca6 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.058020336216074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.575779 + - -0.489326 + - -1.5e-05 + - - 0.544093 + - 0.646391 + - -3.3e-05 + - - -0.831042 + - 0.163493 + - 0.0 + - - -1.954306 + - -0.259221 + - 4.0e-05 + - - 1.457046 + - -1.118847 + - 0.882081 + - - 1.457018 + - -1.1189 + - -0.88207 + - - 2.587684 + - -0.081648 + - -4.3e-05 + - - 0.696541 + - 1.28491 + - 0.875034 + - - 0.696513 + - 1.284857 + - -0.875144 + - - -2.95043 + - -0.627257 + - 7.0e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index 9f961bd18a..fc7a82b9b6 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.91223078336481 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.22517 + - -0.161641 + - -0.008882 + - - -0.090783 + - 0.505902 + - 0.095316 + - - -1.168657 + - -0.339983 + - -0.009281 + - - 1.397985 + - -0.593349 + - -1.006529 + - - 1.305096 + - -0.981053 + - 0.710875 + - - 2.027246 + - 0.550103 + - 0.189463 + - - -0.23589 + - 1.525116 + - -0.24927 + - - -1.984373 + - 0.171004 + - 0.014542 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 3f0f2a67e7..2264aa2eae 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.91777851029245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.067144 + - 8.0e-06 + - 0.024234 + - - -0.622297 + - -1.1e-05 + - -0.038537 + - - 0.173283 + - -1.116699 + - -0.014183 + - - 1.48668 + - -0.709808 + - 0.01535 + - - 1.486684 + - 0.709774 + - 0.015277 + - - 0.17329 + - 1.116674 + - -0.014295 + - - -2.424083 + - 0.000803 + - 1.057189 + - - -2.455172 + - 0.883083 + - -0.4817 + - - -2.455073 + - -0.883906 + - -0.480296 + - - -0.260446 + - -2.102265 + - -0.023183 + - - 2.347504 + - -1.357225 + - 0.022782 + - - 2.347513 + - 1.357186 + - 0.022645 + - - -0.260428 + - 2.102245 + - -0.023395 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 1949d9ea88..5b4901e6fc 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.923756936453982 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.245941 + - 0.030213 + - 0.034168 + - - 0.755451 + - 0.075047 + - 0.001841 + - - -0.02423 + - 1.154564 + - 0.023468 + - - -1.487864 + - 0.817779 + - -0.083997 + - - -1.510748 + - -0.710059 + - 0.156691 + - - -0.069474 + - -1.185761 + - -0.123249 + - - 2.641658 + - -0.453495 + - -0.864736 + - - 2.678228 + - 1.028869 + - 0.101862 + - - 2.602721 + - -0.556878 + - 0.886083 + - - 0.342612 + - 2.172872 + - 0.068218 + - - -1.872026 + - 1.077085 + - -1.077931 + - - -2.106247 + - 1.360363 + - 0.635281 + - - -2.25318 + - -1.223421 + - -0.454126 + - - -1.75851 + - -0.905728 + - 1.201476 + - - 0.036811 + - -1.603098 + - -1.132319 + - - 0.256732 + - -1.968289 + - 0.567449 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 5f868a132a..75ed1fa1dd 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.17341084357281 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.26718 + - -0.076661 + - 4.7e-05 + - - -0.125013 + - 0.376037 + - 0.000151 + - - -1.339455 + - -0.100525 + - -2.3e-05 + - - 1.802109 + - 0.285865 + - 0.881189 + - - 1.321872 + - -1.174951 + - -0.000403 + - - 1.802223 + - 0.28659 + - -0.880727 + - - -1.528209 + - -1.177682 + - -0.000387 + - - -2.217375 + - 0.537182 + - 0.000174 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index 335ff086ef..57dfa756b9 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.157996537351536 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.711441 + - -0.148766 + - -0.013006 + - - 2.364037 + - 0.565174 + - 0.040441 + - - 1.177083 + - -0.393256 + - -0.02611 + - - -0.173999 + - 0.317838 + - 0.030385 + - - -1.34593 + - -0.650743 + - -0.046515 + - - -2.990138 + - 0.137117 + - 0.087783 + - - 4.540859 + - 0.558972 + - 0.035958 + - - 3.819583 + - -0.846586 + - 0.820834 + - - 3.816415 + - -0.721402 + - -0.937707 + - - 2.294485 + - 1.280401 + - -0.785489 + - - 2.297322 + - 1.155531 + - 0.959843 + - - 1.24507 + - -1.109944 + - 0.800033 + - - 1.241456 + - -0.983942 + - -0.946796 + - - -0.244025 + - 1.03413 + - -0.794406 + - - -0.251483 + - 0.90158 + - 0.951286 + - - -1.317418 + - -1.353572 + - 0.788512 + - - -1.30864 + - -1.240835 + - -0.962948 + - - -2.896518 + - 0.889831 + - -1.021285 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index c87f8eeaa4..f77f140c0a 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.09976875310788 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.941066 + - -0.506661 + - -0.107119 + - - 1.784324 + - 0.413411 + - 0.272169 + - - 0.43339 + - -0.088205 + - -0.230901 + - - -0.725073 + - 0.833279 + - 0.141108 + - - -2.076567 + - 0.33364 + - -0.331424 + - - -2.366262 + - -0.892517 + - 0.340331 + - - 3.894197 + - -0.12797 + - 0.266848 + - - 3.024642 + - -0.605455 + - -1.192268 + - - 2.795465 + - -1.508419 + - 0.30411 + - - 1.743933 + - 0.520383 + - 1.361102 + - - 1.969714 + - 1.417423 + - -0.124631 + - - 0.471314 + - -0.19662 + - -1.321334 + - - 0.239752 + - -1.085853 + - 0.170451 + - - -0.560323 + - 1.827603 + - -0.287198 + - - -0.763485 + - 0.960704 + - 1.22747 + - - -2.05713 + - 0.180101 + - -1.418678 + - - -2.847949 + - 1.08163 + - -0.110838 + - - -3.204171 + - -1.235147 + - 0.014959 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index 4d9eb95d7f..8ba23d1855 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.42392014194653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.411684 + - -0.074025 + - -0.00961 + - - 1.001386 + - 0.507152 + - 0.071583 + - - -0.069782 + - -0.565558 + - -0.076278 + - - -1.784207 + - 0.048352 + - 0.079666 + - - 3.165167 + - 0.708513 + - 0.093167 + - - 2.582155 + - -0.806629 + - 0.782739 + - - 2.57981 + - -0.574696 + - -0.965976 + - - 0.865442 + - 1.258854 + - -0.711239 + - - 0.858466 + - 1.024248 + - 1.023006 + - - 0.021898 + - -1.309297 + - 0.717971 + - - 0.034072 + - -1.095396 + - -1.024108 + - - -1.758467 + - 0.864354 + - -0.98754 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index e9fbc05a9d..c78a4723ff 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.3686947149428 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.539065 + - -0.518063 + - -0.128315 + - - 0.633042 + - 0.636947 + - 0.288723 + - - -0.76435 + - 0.543744 + - -0.294614 + - - -1.392674 + - -0.629279 + - 0.221831 + - - 1.662985 + - -0.545238 + - -1.214082 + - - 2.530214 + - -0.420942 + - 0.317984 + - - 1.116597 + - -1.472771 + - 0.184178 + - - 1.067798 + - 1.59015 + - -0.027033 + - - 0.54943 + - 0.673519 + - 1.378587 + - - -0.706644 + - 0.497376 + - -1.390501 + - - -1.340884 + - 1.437148 + - -0.024877 + - - -2.261124 + - -0.72093 + - -0.181524 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index f90f62aea5..aeb766d3ed 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.7504701841713 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.188759 + - -0.153071 + - 0.0 + - - -0.213855 + - 0.387234 + - 0.0 + - - -1.310992 + - -0.318189 + - 1.0e-06 + - - 1.735252 + - 0.197655 + - 0.879298 + - - 1.73525 + - 0.19765 + - -0.879301 + - - 1.191525 + - -1.242021 + - 3.0e-06 + - - -0.301452 + - 1.479427 + - -3.0e-06 + - - -2.375404 + - -0.147474 + - 1.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index 62dd1f7dc9..be905e7261 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.8349538554056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.127363 + - -9.5e-05 + - 0.000287 + - - 0.337054 + - 3.1e-05 + - -3.8e-05 + - - 1.574646 + - 0.000129 + - -0.000305 + - - -1.55343 + - -0.143211 + - 1.005395 + - - -1.553831 + - 0.941775 + - -0.378214 + - - -1.553731 + - -0.798961 + - -0.626038 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index 1ff08d716e..455a99e21c 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.45103048257863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.124325 + - -0.032724 + - -0.000164 + - - -0.31415 + - 0.144018 + - -0.001691 + - - -1.545076 + - -0.066829 + - 0.001397 + - - 1.577366 + - 0.4178 + - 0.885544 + - - 1.36305 + - -1.101078 + - 0.013313 + - - 1.576526 + - 0.395166 + - -0.897445 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index f599697a34..e59a281397 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.629233197557017 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2e-05 + - 1.730545 + - -0.145007 + - - -7.0e-06 + - 0.335999 + - 0.429792 + - - 1.47471 + - -0.561772 + - -0.067368 + - - -1.474633 + - -0.561812 + - -0.067563 + - - -0.888605 + - 2.264663 + - 0.192542 + - - 0.888565 + - 2.26469 + - 0.192669 + - - 9.0e-05 + - 1.693855 + - -1.23318 + - - -7.8e-05 + - 0.327285 + - 1.513955 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 61aee31208..099aee342f 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.000783551967208 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -1.742056 + - 0.0 + - - -2.0e-06 + - -0.41972 + - 0.0 + - - -1.454365 + - 0.520068 + - 0.0 + - - 1.45437 + - 0.520053 + - 0.0 + - - 0.931072 + - -2.288825 + - 0.0 + - - -0.931095 + - -2.288816 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index eb9ae2e191..393066bd19 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -116.65637956532143 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.369425 + - 1.0e-06 + - 0.091405 + - - 0.063647 + - 5.0e-06 + - -0.357272 + - - 0.715907 + - -1.101819 + - 0.13432 + - - 0.71596 + - 1.101713 + - 0.13451 + - - -1.409111 + - -0.000127 + - 1.180609 + - - -1.875445 + - -0.887508 + - -0.288065 + - - -1.875384 + - 0.887634 + - -0.287856 + - - 0.196207 + - 9.5e-05 + - -1.441739 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index d6179ed90c..1f56a3ab84 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -80.02678369312919 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.38037 + - - 0.0 + - 0.0 + - 0.064817 + - - 1.080424 + - 0.0 + - -0.697978 + - - -1.080424 + - 0.0 + - -0.697978 + - - 0.935018 + - 0.0 + - 1.915944 + - - -0.935018 + - 0.0 + - 1.915944 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index f9c50a1e54..c49f707756 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -80.74992174309052 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.544746 + - 1.798886 + - 0.012609 + - - 0.006152 + - 0.402431 + - 0.239344 + - - -1.318171 + - 0.381541 + - -0.184685 + - - -2.001753 + - -0.82828 + - 0.101418 + - - 0.730998 + - -0.569385 + - -0.502468 + - - 1.893568 + - -1.048301 + - 0.137987 + - - -0.021031 + - 2.52191 + - 0.600203 + - - 0.455575 + - 2.048888 + - -1.044438 + - - 1.593633 + - 1.857432 + - 0.304432 + - - 0.062508 + - 0.123215 + - 1.307372 + - - -3.035828 + - -0.683917 + - -0.205154 + - - -1.972484 + - -1.048313 + - 1.175963 + - - -1.57041 + - -1.667858 + - -0.44683 + - - 2.294815 + - -1.846418 + - -0.484361 + - - 2.658589 + - -0.270401 + - 0.245093 + - - 1.665745 + - -1.451706 + - 1.132945 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index f6dbc09694..37072c7a7a 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.125739145757457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.002183 + - 0.003047 + - 1.762531 + - - -0.000305 + - 0.000499 + - 0.250219 + - - -0.964955 + - 1.37909 + - -0.369928 + - - 1.677961 + - 0.145752 + - -0.364589 + - - -0.711622 + - -1.526415 + - -0.36474 + - - -1.025607 + - -0.085675 + - 2.122655 + - - 0.431494 + - 0.934251 + - 2.122729 + - - 0.586221 + - -0.837603 + - 2.125912 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index d022af7b4f..21db8abf4a 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.14903860519753 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.932481 + - -0.213499 + - -0.000197 + - - 0.690822 + - 0.176745 + - 9.0e-05 + - - -0.553254 + - 0.559187 + - 0.000379 + - - -1.738099 + - -0.368003 + - 3.0e-06 + - - 2.472731 + - -0.381437 + - -0.925542 + - - 2.472867 + - -0.382364 + - 0.924901 + - - -0.761375 + - 1.626586 + - 0.000931 + - - -1.422318 + - -1.410287 + - -0.000556 + - - -2.363712 + - -0.196416 + - 0.879869 + - - -2.363857 + - -0.195515 + - -0.879584 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index fc98f82cb4..0fc96e577b 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.473361534693883 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.536588 + - 0.095325 + - -0.259826 + - - 1.235316 + - 0.699625 + - 0.258652 + - - -0.026791 + - -0.034068 + - -0.212044 + - - -0.110056 + - -1.440877 + - 0.196051 + - - -1.295255 + - 0.680285 + - 0.273267 + - - -2.553385 + - 0.130353 + - -0.21544 + - - 2.671291 + - -0.929689 + - 0.091484 + - - 3.401341 + - 0.670204 + - 0.07536 + - - 2.552899 + - 0.07822 + - -1.352721 + - - 1.170169 + - 1.745414 + - -0.058625 + - - 1.243999 + - 0.712053 + - 1.354829 + - - -0.040021 + - -0.029767 + - -1.308825 + - - 0.040243 + - -1.527171 + - 1.196691 + - - 0.594701 + - -2.00408 + - -0.262243 + - - -1.244307 + - 1.73695 + - 0.000351 + - - -1.308408 + - 0.645748 + - 1.369424 + - - -2.520674 + - -0.87942 + - -0.113384 + - - -2.651188 + - 0.314789 + - -1.207969 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index 879ed13725..9986dd2dff 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {1,S} 15 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.660462673659511 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.763004 + - -0.713002 + - 0.005393 + - - -0.476628 + - 0.033741 + - -0.319967 + - - -0.529041 + - 1.384963 + - 0.233565 + - - 0.739631 + - -0.675843 + - 0.267741 + - - 1.972362 + - 0.023426 + - -0.105642 + - - -1.89968 + - -0.774901 + - 1.086745 + - - -1.74725 + - -1.723764 + - -0.40811 + - - -2.628738 + - -0.19437 + - -0.411789 + - - -0.350321 + - 0.035766 + - -1.417554 + - - -1.211918 + - 1.953338 + - -0.252634 + - - 0.38158 + - 1.818902 + - 0.125088 + - - 0.654166 + - -0.6494 + - 1.356672 + - - 0.72243 + - -1.729406 + - -0.042902 + - - 2.211582 + - -0.161647 + - -1.073038 + - - 2.75323 + - -0.281245 + - 0.461043 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index 705a46efc3..cbeeb71a2e 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.702570329984788 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.486399 + - -0.577527 + - 5.1e-05 + - - -2.171043 + - 0.068732 + - 5.3e-05 + - - 0.486399 + - 0.577527 + - 5.1e-05 + - - 2.171043 + - -0.068732 + - 5.3e-05 + - - -0.376916 + - -1.192554 + - 0.888627 + - - -0.376917 + - -1.192553 + - -0.888526 + - - 0.376917 + - 1.192553 + - -0.888526 + - - 0.376916 + - 1.192554 + - 0.888627 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index cc206d84d7..2a58f3d094 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.509314843644534 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.877052 + - - 0.0 + - 0.0 + - 0.59203 + - - 0.0 + - 0.0 + - -0.59203 + - - 0.0 + - 0.0 + - -1.877051 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index d616e67b57..b0f61bf99f 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -104.27287315369718 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.681784 + - -0.314803 + - 0.509548 + - - 1.44705 + - 0.169395 + - -0.54599 + - - -0.681784 + - 0.314803 + - 0.509548 + - - -1.44705 + - -0.169395 + - -0.54599 + - - 0.607076 + - -1.398945 + - 0.401686 + - - 1.199236 + - -0.071726 + - 1.442048 + - - -0.607076 + - 1.398945 + - 0.401686 + - - -1.199236 + - 0.071726 + - 1.442048 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index b9791b9080..57e91f49d1 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.57200716665312 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.977574 + - -0.118654 + - 0.000274 + - - 1.718772 + - 0.516177 + - 0.000215 + - - 0.643505 + - -0.398751 + - 0.000282 + - - -0.643522 + - 0.398731 + - 0.000225 + - - -1.718789 + - -0.516197 + - 0.000281 + - - -2.977591 + - 0.118634 + - 0.000263 + - - 3.109346 + - -0.746828 + - -0.890196 + - - 3.109315 + - -0.746721 + - 0.890824 + - - 3.736235 + - 0.662443 + - 0.00024 + - - 0.680337 + - -1.045294 + - 0.887385 + - - 0.680334 + - -1.045421 + - -0.88673 + - - -0.680349 + - 1.045279 + - -0.886875 + - - -0.680356 + - 1.045396 + - 0.88724 + - - -3.736251 + - -0.662463 + - 0.00032 + - - -3.109334 + - 0.746806 + - 0.89074 + - - -3.109361 + - 0.746703 + - -0.890281 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index 9593f9e631..782acac1e3 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.468596296656492 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.777525 + - -0.438308 + - 0.099947 + - - 0.674167 + - 0.942923 + - -0.353254 + - - -0.67413 + - 0.942842 + - 0.353136 + - - -1.777363 + - -0.438464 + - -0.100142 + - - 1.11812 + - -1.390564 + - -0.579776 + - - 1.229299 + - 1.840494 + - -0.071843 + - - 0.546432 + - 0.955687 + - -1.43458 + - - -0.546395 + - 0.955557 + - 1.434463 + - - -1.229344 + - 1.840379 + - 0.071777 + - - -1.117866 + - -1.390701 + - 0.579519 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index f47e38bf79..c55bdfcc16 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.96368166483087 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.236864 + - 0.021466 + - 0.0 + - - 0.112324 + - 0.009124 + - 0.0 + - - 1.37893 + - -0.136062 + - 0.0 + - - -1.809646 + - 0.018106 + - -0.923614 + - - -1.809646 + - 0.018106 + - 0.923614 + - - 2.045137 + - 0.728754 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 2798a87499..b3f23ae955 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 83.92183702254745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.327602 + - -2.1e-05 + - 2.7e-05 + - - 1.693487 + - -1.2e-05 + - -2.2e-05 + - - 0.726486 + - 1.45685 + - -1.0e-06 + - - -0.849852 + - 0.70048 + - -4.0e-06 + - - -2.052672 + - 1.401354 + - -3.0e-06 + - - -3.24747 + - 0.696979 + - -4.0e-06 + - - -3.247478 + - -0.696945 + - -4.0e-06 + - - -2.052688 + - -1.401334 + - -4.0e-06 + - - -0.84986 + - -0.700474 + - -4.0e-06 + - - 0.726469 + - -1.456862 + - -2.0e-06 + - - -2.051819 + - 2.483207 + - -1.0e-06 + - - -4.184608 + - 1.237025 + - -3.0e-06 + - - -4.184622 + - -1.236981 + - -4.0e-06 + - - -2.051847 + - -2.483187 + - -3.0e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index 4544b2e695..bfd0611ace 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.216613021317045 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.839143 + - -0.113778 + - 0.0 + - - 0.607158 + - 0.397728 + - 0.0 + - - -0.607159 + - -0.39774 + - 0.0 + - - -1.839144 + - 0.113765 + - 0.0 + - - 2.717058 + - 0.517902 + - 0.0 + - - 2.004512 + - -1.184995 + - 0.0 + - - 0.476356 + - 1.476403 + - 0.0 + - - -0.476357 + - -1.476415 + - 0.0 + - - -2.71706 + - -0.517915 + - 0.0 + - - -2.004513 + - 1.184983 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index bac00393b2..fa238b0a10 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 123.03359748735323 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.886597 + - - 0.0 + - 0.0 + - 0.681778 + - - 0.0 + - 0.0 + - -0.681779 + - - 0.0 + - 0.0 + - -1.886597 + - - 0.0 + - 0.0 + - 2.948835 + - - 0.0 + - 0.0 + - -2.948835 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index b0f15bdff6..8ca66f45c8 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.221242651730726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.318952 + - 4.8e-05 + - -2.4e-05 + - - 0.687925 + - 1.4e-05 + - -3.0e-06 + - - -0.27197 + - 1.464653 + - 0.067821 + - - -1.88193 + - 0.695718 + - -0.304843 + - - -1.881895 + - -0.695795 + - 0.304888 + - - -0.271912 + - -1.464664 + - -0.067811 + - - -2.664829 + - 1.322001 + - 0.122681 + - - -2.007445 + - 0.654273 + - -1.38671 + - - -2.664777 + - -1.32211 + - -0.122621 + - - -2.007389 + - -0.654355 + - 1.386757 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index ebfbdce935..f743d4fa7b 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7233133705491044 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.960437 + - -0.665444 + - 0.191019 + - - -1.008017 + - 0.524825 + - -0.820724 + - - 3.7e-05 + - 1.369063 + - -0.050957 + - - 1.011566 + - 0.58342 + - 0.776182 + - - 2.044957 + - -0.584927 + - -0.180707 + - - -2.536237 + - 0.235489 + - 1.005365 + - - -0.495118 + - -0.098773 + - -1.553362 + - - -1.702794 + - 1.161994 + - -1.365738 + - - -0.535164 + - 2.047975 + - 0.621956 + - - 0.532238 + - 1.994427 + - -0.774071 + - - 0.519015 + - 0.025908 + - 1.569832 + - - 1.720091 + - 1.267655 + - 1.242554 + - - 1.142353 + - -1.576908 + - -0.249042 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index a5a2f190d9..c861330136 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.8702675808643 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.225882 + - 0.604276 + - 0.0 + - - 0.084685 + - 1.289284 + - 0.0 + - - -1.136311 + - 0.759407 + - 0.0 + - - -1.158945 + - -0.571407 + - 0.0 + - - -0.089554 + - -1.363883 + - 0.0 + - - 1.074275 + - -0.718077 + - 0.0 + - - 0.155781 + - 2.371939 + - 0.0 + - - -2.132098 + - -1.051166 + - 0.0 + - - 1.976336 + - -1.320973 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index ffecf42532..636af27442 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -97.12025196045674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.249451 + - -1.320248 + - 0.257185 + - - -1.010005 + - -0.868632 + - -0.183298 + - - -1.267857 + - 0.444242 + - 0.257334 + - - -0.247143 + - 1.30901 + - -0.183644 + - - 1.018854 + - 0.87601 + - 0.256784 + - - 1.257298 + - -0.440506 + - -0.183836 + - - -1.76472 + - -1.517705 + - 0.251181 + - - -1.048918 + - -0.902007 + - -1.284714 + - - -0.256881 + - 1.359141 + - -1.285067 + - - -0.431786 + - 2.28726 + - 0.250645 + - - 1.305209 + - -0.457503 + - -1.285271 + - - 2.196955 + - -0.769574 + - 0.250247 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index 659ea54207..b924637e7b 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.2435338797218722 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.497818 + - 0.51902 + - 0.288245 + - - -1.217064 + - 0.139649 + - -0.963757 + - - -0.357531 + - -1.085608 + - -0.671469 + - - 0.357226 + - -1.080721 + - 0.679011 + - - 1.216754 + - 0.146622 + - 0.962428 + - - 2.497507 + - 0.516931 + - -0.292286 + - - -3.167188 + - -0.642097 + - 0.189194 + - - -1.697299 + - 0.04178 + - -1.936399 + - - -0.60658 + - 1.042408 + - -1.004153 + - - 0.382366 + - -1.160238 + - -1.472924 + - - -0.979643 + - -1.982828 + - -0.73317 + - - 0.979342 + - -1.977469 + - 0.747202 + - - -0.38267 + - -1.149555 + - 1.480985 + - - 0.606266 + - 1.049647 + - 0.996292 + - - 1.69699 + - 0.055793 + - 1.935752 + - - 3.166925 + - -0.643407 + - -0.184786 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index e9bcadad8b..615b2e18a3 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {7,S} 12 H u0 p0 c0 {8,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.18599772065511 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.713897 + - 2.0e-06 + - 0.0 + - - 1.363372 + - 1.0e-06 + - 0.0 + - - 0.694989 + - 1.211405 + - 0.0 + - - -0.694991 + - 1.211404 + - 0.0 + - - -1.363372 + - -1.0e-06 + - 0.0 + - - -2.713897 + - -2.0e-06 + - 0.0 + - - -0.694989 + - -1.211405 + - 0.0 + - - 0.694991 + - -1.211404 + - 0.0 + - - 1.25665 + - 2.134924 + - 0.0 + - - -1.256653 + - 2.134923 + - 0.0 + - - -1.25665 + - -2.134924 + - 0.0 + - - 1.256653 + - -2.134923 + - 0.0 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 0308c01124..0c34647768 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.27994277876325 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000522 + - -1.381423 + - -0.283517 + - - -1.170503 + - -0.733482 + - 0.196757 + - - -1.171063 + - 0.732591 + - -0.196743 + - - -0.000526 + - 1.381423 + - 0.283517 + - - 1.1705 + - 0.733482 + - -0.196757 + - - 1.17106 + - -0.732591 + - 0.196743 + - - -1.22322 + - -0.8222 + - 1.290649 + - - -2.022106 + - -1.255538 + - -0.241181 + - - -1.223861 + - 0.821269 + - -1.290634 + - - -2.023058 + - 1.253999 + - 0.241205 + - - 1.223217 + - 0.8222 + - -1.290649 + - - 2.022103 + - 1.255538 + - 0.241181 + - - 1.223858 + - -0.821269 + - 1.290634 + - - 2.023055 + - -1.253999 + - -0.241205 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index c75a818c87..4789410b82 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.70406104229308 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.853808 + - -0.598925 + - -0.009581 + - - 1.92311 + - 0.338393 + - 0.113706 + - - 0.568091 + - 0.296352 + - -0.520019 + - - -0.56809 + - 0.296271 + - 0.520071 + - - -1.923109 + - 0.338422 + - -0.113647 + - - -2.853811 + - -0.598911 + - 0.009488 + - - 2.687607 + - -1.484831 + - -0.612568 + - - 3.81441 + - -0.515663 + - 0.482383 + - - 2.1302 + - 1.20931 + - 0.731809 + - - 0.442784 + - 1.168984 + - -1.171525 + - - 0.478496 + - -0.587908 + - -1.155359 + - - -0.4785 + - -0.588091 + - 1.155269 + - - -0.442778 + - 1.168798 + - 1.171718 + - - -2.130195 + - 1.209441 + - -0.731609 + - - -3.814413 + - -0.515565 + - -0.482463 + - - -2.687615 + - -1.484915 + - 0.612332 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index 2b18169855..54d127cce5 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.849163402258846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.440998 + - -1.101677 + - 0.0 + - - -1.119444 + - 0.030033 + - 0.0 + - - -0.355193 + - 1.1568 + - 0.0 + - - 0.872579 + - 0.681813 + - 0.0 + - - 0.838369 + - -0.664315 + - 0.0 + - - -2.196797 + - 0.045736 + - 0.0 + - - 1.785302 + - 1.255136 + - 0.0 + - - 1.596657 + - -1.325281 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index 6ea1e5b502..1328a1553a 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.68053948248172 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.000434 + - 0.517284 + - 0.0 + - - -0.103423 + - 1.223428 + - 0.0 + - - -1.129809 + - 0.308198 + - 0.0 + - - -0.63335 + - -0.966239 + - 0.0 + - - 0.735248 + - -0.819506 + - 0.0 + - - 2.004805 + - 0.908761 + - 0.0 + - - -2.16129 + - 0.618244 + - 0.0 + - - -1.107497 + - -1.931463 + - 0.0 + - - 1.411761 + - -1.562923 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 2118356c93..8f54f24af0 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.14338168563624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.005048 + - 0.4099 + - 0.0 + - - -0.082037 + - 1.200611 + - 0.0 + - - -1.104871 + - 0.35453 + - 0.0 + - - -0.672185 + - -0.987804 + - 0.0 + - - 0.702405 + - -0.909636 + - 0.0 + - - 1.916334 + - 0.832926 + - 0.0 + - - -2.113235 + - 0.735667 + - 0.0 + - - -1.272658 + - -1.880393 + - 0.0 + - - 1.464638 + - -1.669924 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index 941a0b1e21..9020779c1b 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.064849380485837 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.941408 + - -1.500773 + - 0.267069 + - - -0.720177 + - -0.131173 + - -0.362725 + - - -1.913879 + - 0.792402 + - -0.14274 + - - 0.759265 + - 0.724052 + - 0.303467 + - - 2.083808 + - -0.36512 + - -0.280769 + - - -0.094471 + - -2.166785 + - 0.102 + - - -1.094642 + - -1.405804 + - 1.34346 + - - -1.825491 + - -1.976428 + - -0.166659 + - - -0.552421 + - -0.246749 + - -1.437217 + - - -2.077411 + - 0.966 + - 0.923117 + - - -1.764417 + - 1.757801 + - -0.626703 + - - -2.81878 + - 0.337786 + - -0.551203 + - - 3.023866 + - 0.124723 + - -0.030766 + - - 2.05776 + - -1.338482 + - 0.207264 + - - 2.033043 + - -0.492787 + - -1.362696 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index a84281f0c6..ca0cac8c4a 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.056495421641685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.074968 + - -0.129309 + - 0.02144 + - - -0.518599 + - 1.001437 + - -0.287761 + - - -1.741292 + - 0.387604 + - 0.356536 + - - -2.104219 + - -0.854027 + - -0.209152 + - - -0.618733 + - 1.066526 + - -1.367211 + - - -0.277689 + - 1.972863 + - 0.135594 + - - -2.585359 + - 1.060419 + - 0.180522 + - - -1.592906 + - 0.310189 + - 1.43968 + - - -1.362015 + - -1.461449 + - -0.093804 + isotopes: + - 79 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Br + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index 5cc45242c4..bbdb95766c 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.630349399469885 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.225622 + - 1.55071 + - 0.013312 + - - 0.239392 + - 0.437366 + - 0.345133 + - - 0.963783 + - -1.220855 + - 0.005821 + - - -1.114833 + - 0.644832 + - -0.335952 + - - -2.209239 + - -0.312979 + - 0.118021 + - - 2.177247 + - 1.40056 + - 0.521412 + - - 1.417907 + - 1.58701 + - -1.061534 + - - 0.8188 + - 2.520381 + - 0.312586 + - - 0.086415 + - 0.405971 + - 1.428021 + - - 1.184821 + - -1.018058 + - -1.304985 + - - -0.97668 + - 0.57199 + - -1.419465 + - - -1.427857 + - 1.67571 + - -0.136761 + - - -2.384557 + - -0.223502 + - 1.193065 + - - -1.935328 + - -1.347206 + - -0.090403 + - - -3.150068 + - -0.098399 + - -0.391327 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 564c265c20..44d963deff 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.14084540477932 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.056551 + - -0.000414 + - -0.000261 + - - 0.60068 + - -0.000113 + - -0.000218 + - - -0.600587 + - 0.000132 + - -0.000194 + - - -2.056459 + - 0.000419 + - -0.00017 + - - 2.4506 + - 0.867913 + - -0.533188 + - - 2.450239 + - -0.896215 + - -0.485882 + - - 2.450474 + - 0.026815 + - 1.018248 + - - -2.450182 + - 0.869046 + - -0.532851 + - - -2.450324 + - 0.027538 + - 1.018364 + - - -2.450531 + - -0.895096 + - -0.48601 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 5bd0a845ed..ae6d309cf2 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 C u0 p0 c0 {1,T} {3,S} 6 C u0 p0 c0 {2,T} {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 138.23695682616201 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 3.122511 + - - 0.0 + - 0.0 + - 1.966317 + - - 0.0 + - 0.0 + - 0.60383 + - - 0.0 + - 0.0 + - -0.603829 + - - 0.0 + - 0.0 + - -1.966317 + - - 0.0 + - 0.0 + - -3.122511 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index f9f98ae497..81ac060a1e 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.593388204231957 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.341794 + - 1.447133 + - -0.009167 + - - 0.270105 + - 0.440334 + - 0.358248 + - - 0.870312 + - -1.236636 + - -0.064058 + - - -1.062818 + - 0.701925 + - -0.324851 + - - -2.195244 + - -0.21647 + - 0.117664 + - - 1.51184 + - 1.453403 + - -1.086565 + - - 2.283888 + - 1.219308 + - 0.487387 + - - 1.022232 + - 2.44701 + - 0.295597 + - - 0.135739 + - 0.402818 + - 1.439211 + - - -0.919953 + - 0.637896 + - -1.406823 + - - -1.327231 + - 1.742388 + - -0.105596 + - - -2.356982 + - -0.147872 + - 1.196068 + - - -3.128515 + - 0.054966 + - -0.377695 + - - -1.973082 + - -1.255931 + - -0.122472 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 38c084800b..5a9d9a6255 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.50660450311831 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.413752 + - -0.289347 + - -0.066094 + - - 0.094442 + - 0.902177 + - 0.285757 + - - -1.207501 + - 0.44894 + - -0.33899 + - - -1.684882 + - -0.764466 + - 0.204272 + - - 0.420814 + - 1.858103 + - -0.118304 + - - 0.016465 + - 0.958006 + - 1.368729 + - - -1.968834 + - 1.202971 + - -0.124084 + - - -1.091527 + - 0.384637 + - -1.427219 + - - -1.005438 + - -1.436659 + - 0.067071 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index 489cae2582..7a4ce93b87 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.9846422680535227 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.230082 + - -0.271728 + - 0.009716 + - - -0.006816 + - 0.539309 + - -0.031108 + - - -1.195077 + - -0.252359 + - -0.038208 + - - 1.278775 + - -1.197495 + - -0.548368 + - - 2.130869 + - 0.10584 + - 0.473533 + - - -0.062429 + - 1.128988 + - -0.956254 + - - -0.020065 + - 1.260575 + - 0.797145 + - - -1.145919 + - -0.863531 + - 0.70573 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index 34e5c37bc4..04040d6929 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.52505499484638 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.633917 + - -1.452762 + - -0.113084 + - - -0.422436 + - -0.003266 + - 0.312441 + - - 0.694382 + - 0.588733 + - -0.348645 + - - 1.953091 + - 0.129355 + - 0.088827 + - - -1.623627 + - 0.866847 + - -0.010721 + - - -0.795874 + - -1.50578 + - -1.191611 + - - 0.222322 + - -2.079474 + - 0.138146 + - - -1.508145 + - -1.871153 + - 0.389207 + - - -0.236318 + - 0.026465 + - 1.396858 + - - 2.057512 + - 0.228062 + - 1.177549 + - - 2.705871 + - 0.750489 + - -0.394897 + - - 2.136603 + - -0.916073 + - -0.183959 + - - -2.516051 + - 0.493834 + - 0.494307 + - - -1.808963 + - 0.865979 + - -1.086595 + - - -1.445771 + - 1.89472 + - 0.305601 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index f9c8b3e0db..c6cfb4f38e 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.286385962608582 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.990496 + - -1.345512 + - 0.082642 + - - 1.443636 + - -0.059842 + - -0.531881 + - - 0.557571 + - 0.77015 + - 0.402968 + - - 0.127333 + - 2.07429 + - -0.265329 + - - -0.644175 + - -0.008525 + - 0.95214 + - - -1.840548 + - -0.632407 + - -0.28803 + - - 1.196315 + - -2.056324 + - 0.320041 + - - 2.535427 + - -1.140482 + - 1.007581 + - - 2.677536 + - -1.844343 + - -0.602825 + - - 0.879596 + - -0.291537 + - -1.440076 + - - 2.27929 + - 0.569625 + - -0.850125 + - - 1.160407 + - 1.023488 + - 1.285507 + - - -0.444463 + - 2.7018 + - 0.42187 + - - -0.499111 + - 1.873286 + - -1.13593 + - - 0.996554 + - 2.644881 + - -0.597237 + - - -1.243444 + - 0.643145 + - 1.589569 + - - -0.32515 + - -0.847249 + - 1.567878 + - - -1.084927 + - -1.632544 + - -0.768217 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 4ff802d31d..9e52e0a6b9 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.630503264511802 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.724722 + - -0.785982 + - 0.004678 + - - -0.46157 + - 0.003422 + - -0.337522 + - - -0.588846 + - 1.459124 + - 0.107508 + - - 0.77196 + - -0.679396 + - 0.276004 + - - 2.079266 + - -0.120362 + - -0.054055 + - - -1.651756 + - -1.821089 + - -0.336164 + - - -2.608479 + - -0.341735 + - -0.45724 + - - -1.889499 + - -0.802526 + - 1.085801 + - - -0.333396 + - -0.011296 + - -1.427645 + - - -1.457955 + - 1.936389 + - -0.349232 + - - -0.708168 + - 1.520957 + - 1.193403 + - - 0.289078 + - 2.046191 + - -0.168379 + - - 0.775755 + - -1.731121 + - -0.024484 + - - 0.672483 + - -0.673681 + - 1.366707 + - - 2.168979 + - 0.828903 + - 0.286411 + - - 2.216399 + - -0.092702 + - -1.058204 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index 7ac55e643f..d74a466e13 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.185859225772107 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.999265 + - -1.461091 + - -0.099336 + - - -0.879538 + - -0.001346 + - 0.331258 + - - -2.165735 + - 0.767935 + - 0.019905 + - - 0.305926 + - 0.702018 + - -0.333329 + - - 1.96497 + - 0.082473 + - 0.121826 + - - -1.865982 + - -1.932881 + - 0.366733 + - - -1.122722 + - -1.536132 + - -1.18392 + - - -0.117252 + - -2.035826 + - 0.18429 + - - -0.712178 + - 0.025302 + - 1.4126 + - - -3.023409 + - 0.308808 + - 0.514833 + - - -2.100915 + - 1.805753 + - 0.353369 + - - -2.366686 + - 0.773088 + - -1.054932 + - - 0.32986 + - 1.751666 + - -0.035967 + - - 0.207609 + - 0.67981 + - -1.420275 + - - 1.920035 + - -1.069137 + - -0.56582 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index 4c18810ed6..1f67dcfffd 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.10765108528517 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.698901 + - 0.800777 + - 0.007768 + - - -0.447792 + - -0.006752 + - -0.336059 + - - -0.570514 + - -1.455659 + - 0.132632 + - - 0.784075 + - 0.66442 + - 0.253211 + - - 1.94796 + - -0.028354 + - -0.192778 + - - -1.630585 + - 1.826758 + - -0.360499 + - - -2.586994 + - 0.345335 + - -0.433354 + - - -1.852674 + - 0.841594 + - 1.089797 + - - -0.319302 + - -0.004499 + - -1.423966 + - - 0.328566 + - -2.021747 + - -0.107306 + - - -0.71935 + - -1.49759 + - 1.215816 + - - -1.423965 + - -1.946163 + - -0.339724 + - - 0.719134 + - 0.64622 + - 1.350191 + - - 0.817898 + - 1.71426 + - -0.064244 + - - 2.72276 + - 0.372313 + - 0.21259 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 2f8535a517..ba5611b185 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.190973020173399 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.463441 + - -1.524356 + - -0.193012 + - - -0.431322 + - -0.009029 + - 0.026847 + - - -0.489834 + - 0.233891 + - 1.474044 + - - -1.652245 + - 0.638113 + - -0.62168 + - - 0.846836 + - 0.587431 + - -0.603085 + - - 2.055794 + - 0.055263 + - 0.029012 + - - -1.391671 + - -1.937312 + - 0.201211 + - - 0.361234 + - -2.010886 + - 0.331107 + - - -0.392426 + - -1.77038 + - -1.255274 + - - 0.417472 + - 0.003469 + - 1.86995 + - - -0.635723 + - 1.223009 + - 1.650702 + - - -1.642872 + - 1.721955 + - -0.476234 + - - -2.566779 + - 0.244278 + - -0.177321 + - - -1.676847 + - 0.444318 + - -1.695481 + - - 0.821435 + - 0.42946 + - -1.690912 + - - 0.832305 + - 1.667499 + - -0.436097 + - - 2.290064 + - -0.85817 + - -0.339196 + - - 2.850555 + - 0.657409 + - -0.140188 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index d9c800052c..d8e0e6ddc3 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.079014812748127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.799173 + - 0.924694 + - 1.263621 + - - 0.671533 + - 0.083689 + - -0.005815 + - - -0.922659 + - -0.859463 + - -0.013062 + - - -2.17824 + - 0.445584 + - 0.012667 + - - 1.750156 + - -1.00171 + - -0.027374 + - - 0.787767 + - 0.963286 + - -1.249941 + - - 1.773512 + - 1.421085 + - 1.284239 + - - 0.035906 + - 1.702123 + - 1.310177 + - - 0.710007 + - 0.30238 + - 2.154044 + - - -3.139704 + - -0.066528 + - 0.009171 + - - -2.122657 + - 1.08141 + - -0.86989 + - - -2.114562 + - 1.054034 + - 0.91378 + - - 2.738837 + - -0.537057 + - -0.024724 + - - 1.675132 + - -1.648665 + - 0.847801 + - - 1.667107 + - -1.621501 + - -0.921282 + - - 0.02422 + - 1.741673 + - -1.26568 + - - 1.76195 + - 1.460209 + - -1.264151 + - - 0.690437 + - 0.368589 + - -2.158203 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index f6bf186f82..c4023cd0dc 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.264937535180795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.125684 + - -0.853413 + - -1.456384 + - - -0.240897 + - -0.395445 + - -0.00077 + - - -0.940038 + - 1.323012 + - -0.08069 + - - -1.211882 + - -1.302359 + - 0.754602 + - - 1.124422 + - -0.403249 + - 0.709215 + - - 2.239939 + - 0.398645 + - 0.049287 + - - 0.485974 + - -0.175048 + - -2.050233 + - - 0.333721 + - -1.844067 + - -1.491715 + - - -1.110183 + - -0.917789 + - -1.920754 + - - -1.067478 + - 1.500184 + - 1.245181 + - - -0.841325 + - -2.33165 + - 0.750485 + - - -2.199226 + - -1.288058 + - 0.294044 + - - -1.315837 + - -0.988444 + - 1.794675 + - - 1.434235 + - -1.451263 + - 0.795161 + - - 0.975894 + - -0.046954 + - 1.732487 + - - 1.943196 + - 1.438424 + - -0.090298 + - - 2.510173 + - -0.010153 + - -0.925352 + - - 3.136568 + - 0.381006 + - 0.670929 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index a46d868bda..79823f4217 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.78512386588793 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.255939 + - -0.804265 + - 0.335252 + - - 3.7e-05 + - -0.005026 + - -0.016093 + - - 0.001224 + - 0.195325 + - -1.475843 + - - 0.003819 + - 1.324442 + - 0.754731 + - - 1.250804 + - -0.811965 + - 0.336232 + - - -1.266316 + - -1.750863 + - -0.20557 + - - -2.157146 + - -0.247913 + - 0.064566 + - - -1.300096 + - -1.010276 + - 1.406032 + - - -0.811409 + - 0.734906 + - -1.756047 + - - 0.817434 + - 0.729808 + - -1.75542 + - - -0.878358 + - 1.917627 + - 0.502114 + - - 0.889814 + - 1.912202 + - 0.502798 + - - 0.002906 + - 1.163566 + - 1.835573 + - - 1.255803 + - -1.758597 + - -0.204607 + - - 2.155625 + - -0.261148 + - 0.066285 + - - 1.292837 + - -1.01827 + - 1.407041 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index 5619c564b1..f6ac85fc1b 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.44691372608119 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.838482 + - 0.724145 + - 1.255776 + - - 0.347292 + - 0.005384 + - 0.000112 + - - -1.506449 + - -0.076321 + - 0.000205 + - - 0.838544 + - 0.719871 + - -1.257965 + - - 0.813732 + - -1.45179 + - 0.0026 + - - 0.491744 + - 1.758486 + - 1.278559 + - - 0.481753 + - 0.226016 + - 2.156891 + - - 1.932261 + - 0.735774 + - 1.275412 + - - -1.722538 + - 1.249826 + - -0.002057 + - - 0.481859 + - 0.218682 + - -2.157398 + - - 0.491808 + - 1.754129 + - -1.284281 + - - 1.932324 + - 0.731433 + - -1.277587 + - - 0.457616 + - -1.979363 + - 0.888485 + - - 1.905441 + - -1.485149 + - 0.002685 + - - 0.457661 + - -1.982372 + - -0.881504 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index f5eb47d908..7385f7070a 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.87799151818254 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.001471 + - 0.037056 + - 0.000136 + - - 0.553644 + - 0.015572 + - -5.7e-05 + - - -0.192273 + - 1.109364 + - 0.001065 + - - -1.41358 + - 0.595973 + - 0.000359 + - - -1.40582 + - -0.7526 + - -0.001123 + - - -0.147325 + - -1.107159 + - -0.001371 + - - 2.358738 + - 0.551811 + - 0.890153 + - - 2.358943 + - 0.553837 + - -0.888625 + - - 2.340328 + - -0.994518 + - -0.000999 + - - -2.308468 + - 1.193432 + - 0.000915 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index 152c4aa05b..c5dd857749 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.23848643372241 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.371842 + - -1.168028 + - 0.360018 + - - 0.60972 + - 0.157368 + - 0.437466 + - - 1.329846 + - 1.263929 + - -0.337416 + - - -0.790597 + - -0.032399 + - -0.139927 + - - -1.821091 + - 0.196472 + - 0.720239 + - - -0.975394 + - -0.366865 + - -1.295106 + - - 0.875942 + - -1.948797 + - 0.939565 + - - 1.432254 + - -1.501483 + - -0.676072 + - - 2.384824 + - -1.046451 + - 0.747438 + - - 0.527648 + - 0.456969 + - 1.487124 + - - 0.804012 + - 2.216876 + - -0.255052 + - - 1.389056 + - 0.999518 + - -1.393306 + - - 2.342608 + - 1.398468 + - 0.046278 + - - -1.670018 + - 0.472284 + - 1.672878 + - - -2.76322 + - 0.08395 + - 0.384586 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index 0f5e32d309..4726368359 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.16177789178918 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.268948 + - 0.106256 + - -3.6e-05 + - - 0.778857 + - 0.218015 + - -5.0e-06 + - - -0.232962 + - -1.18773 + - -5.9e-05 + - - -1.671118 + - -0.240746 + - -6.1e-05 + - - -1.38537 + - 1.091357 + - 2.1e-05 + - - 0.014429 + - 1.350335 + - 4.5e-05 + - - 2.712275 + - 1.102136 + - 0.000301 + - - 2.63622 + - -0.424812 + - -0.88106 + - - 2.636217 + - -0.425408 + - 0.880628 + - - -2.636913 + - -0.718128 + - -9.8e-05 + - - -2.14204 + - 1.862648 + - 5.3e-05 + - - 0.443431 + - 2.342939 + - 9.7e-05 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index ca5d0e0e06..15e5f8d19d 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.089570017549628 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0878 + - 1.266278 + - -0.111627 + - - 0.403879 + - -1.9e-05 + - 0.389902 + - - 1.087746 + - -1.266369 + - -0.111569 + - - -1.397496 + - 1.0e-05 + - 0.016375 + - - 0.601191 + - 2.159803 + - 0.27723 + - - 1.058944 + - 1.312264 + - -1.202736 + - - 2.137079 + - 1.278428 + - 0.195855 + - - 0.411263 + - 5.0e-06 + - 1.483025 + - - 0.6011 + - -2.159855 + - 0.277329 + - - 1.058889 + - -1.312403 + - -1.202676 + - - 2.137025 + - -1.278549 + - 0.195913 + - - -1.273396 + - -2.4e-05 + - -1.322504 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index b1708277bc..814b6e5458 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.325257446218835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.182756 + - -0.793771 + - 0.10209 + - - 0.003072 + - 0.040064 + - -0.364217 + - - -0.06377 + - 1.370418 + - 0.161747 + - - 1.331948 + - -0.534195 + - 0.089288 + - - -1.195798 + - -0.855234 + - 1.19213 + - - -2.126868 + - -0.352413 + - -0.228192 + - - -1.13095 + - -1.806483 + - -0.303375 + - - -0.005598 + - 0.087041 + - -1.462162 + - - -0.91312 + - 1.754257 + - -0.081029 + - - 1.475414 + - -1.5372 + - -0.315702 + - - 1.365058 + - -0.589945 + - 1.179193 + - - 2.153944 + - 0.098137 + - -0.246797 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index dfe028331c..1fe2c02d76 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 89.06977206938481 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.250457 + - -4.0e-06 + - -4.0e-05 + - - -0.113601 + - 3.4e-05 + - -9.1e-05 + - - -1.334207 + - 6.8e-05 + - -0.000137 + - - 1.80487 + - 0.928645 + - -1.7e-05 + - - 1.804818 + - -0.928686 + - -1.8e-05 + - - -2.396122 + - 8.3e-05 + - -0.000177 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index 8b949ef9f1..2fd44dc187 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.370735777731888 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.808395 + - -1.522588 + - 0.224012 + - - -0.797743 + - -0.006145 + - 0.010779 + - - -0.869445 + - 0.711269 + - 1.361584 + - - -2.007744 + - 0.394367 + - -0.845881 + - - 0.461373 + - 0.424515 + - -0.764967 + - - 2.084303 + - 0.086577 + - 0.009202 + - - -1.739743 + - -1.834389 + - 0.700514 + - - 0.01503 + - -1.836822 + - 0.866352 + - - -0.724536 + - -2.055311 + - -0.726796 + - - -0.894098 + - 1.795509 + - 1.22776 + - - -1.77241 + - 0.419702 + - 1.901631 + - - -0.006375 + - 0.466652 + - 1.980885 + - - -2.022948 + - 1.471481 + - -1.027414 + - - -2.93934 + - 0.126684 + - -0.343404 + - - -1.991918 + - -0.111167 + - -1.814196 + - - 0.454039 + - 1.507878 + - -0.898253 + - - 0.461215 + - -0.020052 + - -1.760542 + - - 2.118702 + - -1.233611 + - -0.229342 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index 1f67a60b6a..846a661d76 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.46771675825512 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.891194 + - -0.555885 + - 0.000384 + - - 0.692979 + - 0.346939 + - 0.000385 + - - 0.750524 + - 1.553439 + - 0.000389 + - - -0.69293 + - -0.346891 + - 0.00038 + - - -0.750476 + - -1.553391 + - 0.000376 + - - -1.891145 + - 0.555933 + - 0.000382 + - - 1.863476 + - -1.211724 + - -0.872063 + - - 2.79961 + - 0.040998 + - 0.000388 + - - 1.863473 + - -1.211731 + - 0.872825 + - - -2.799562 + - -0.04095 + - 0.000379 + - - -1.863427 + - 1.211773 + - 0.872827 + - - -1.863425 + - 1.211778 + - -0.87206 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index d921ce349f..1e0f18f2e2 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.061624563049875 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.056476 + - -1.261412 + - 0.214685 + - - -1.375311 + - -0.57581 + - -0.17092 + - - -1.17153 + - 0.900852 + - 0.049745 + - - 0.102444 + - 1.282014 + - 0.08601 + - - 1.279585 + - -0.021322 + - -0.048975 + - - 0.15708 + - -2.147279 + - -0.378524 + - - -0.051219 + - -1.531244 + - 1.271045 + - - -2.203031 + - -0.979819 + - 0.415426 + - - -1.612415 + - -0.758326 + - -1.226514 + - - -1.99938 + - 1.59533 + - 0.095173 + - - 0.463028 + - 2.297211 + - 0.165687 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index 29bbbd65cf..2412fa8366 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.113195422901157 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.977473 + - -1.20446 + - 0.841082 + - - -0.703667 + - -0.320615 + - -0.377978 + - - -1.808061 + - 0.726091 + - -0.536349 + - - 0.703678 + - 0.320609 + - -0.377971 + - - 1.808075 + - -0.7261 + - -0.536304 + - - 0.977463 + - 1.204475 + - 0.841079 + - - -1.944309 + - -1.701637 + - 0.740512 + - - -0.220542 + - -1.979936 + - 0.964748 + - - -1.008573 + - -0.615205 + - 1.759971 + - - -0.739641 + - -0.965244 + - -1.264171 + - - -1.876324 + - 1.372132 + - 0.341558 + - - -2.781051 + - 0.247099 + - -0.663718 + - - -1.63075 + - 1.361709 + - -1.406835 + - - 0.739668 + - 0.965223 + - -1.264174 + - - 1.876322 + - -1.372128 + - 0.341614 + - - 2.781067 + - -0.24711 + - -0.663662 + - - 1.63078 + - -1.361731 + - -1.406784 + - - 1.008549 + - 0.615235 + - 1.759978 + - - 0.220528 + - 1.979951 + - 0.96472 + - - 1.944299 + - 1.701652 + - 0.740516 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index b8c19f698e..6d07f1d9c9 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.5740109950542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.001382 + - -1.347138 + - 0.000137 + - - -1.252226 + - -1.8e-05 + - 0.000241 + - - -0.001421 + - 1.347138 + - 0.000136 + - - 1.330704 + - 0.662603 + - -1.3e-05 + - - 1.330724 + - -0.662564 + - -1.2e-05 + - - -0.134572 + - -1.977226 + - -0.882194 + - - -0.134386 + - -1.977196 + - 0.882517 + - - -0.134444 + - 1.977193 + - 0.882515 + - - -0.13463 + - 1.977221 + - -0.882196 + - - 2.237928 + - 1.254874 + - -0.000111 + - - 2.237965 + - -1.254809 + - -0.00011 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 932fae8309..c41f3d3327 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.534436917241355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.427323 + - 1.184282 + - 0.181609 + - - 0.979506 + - 0.996116 + - -0.244925 + - - 0.614364 + - -0.786336 + - -0.397361 + - - 0.750465 + - -1.375938 + - 0.965976 + - - -1.200004 + - -0.635808 + - -0.73973 + - - -1.953579 + - -0.01388 + - 0.379917 + - - -2.671683 + - 1.097747 + - 0.274406 + - - 2.646573 + - 2.245243 + - 0.309486 + - - 3.118681 + - 0.781752 + - -0.560909 + - - 2.611202 + - 0.679221 + - 1.129657 + - - 0.776513 + - 1.439343 + - -1.223131 + - - 0.283708 + - 1.410844 + - 0.484607 + - - -1.499702 + - -1.674141 + - -0.897569 + - - -1.306359 + - -0.092473 + - -1.680564 + - - -1.869693 + - -0.520341 + - 1.334987 + - - -2.767583 + - 1.627995 + - -0.666559 + - - -3.198338 + - 1.511546 + - 1.124471 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index 5ae549b0db..b537fcafda 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.281357405665762 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.411904 + - -1.426601 + - -0.328514 + - - -1.157703 + - -0.046398 + - 0.278552 + - - -2.476582 + - 0.677965 + - 0.548648 + - - -0.252585 + - 0.820639 + - -0.60269 + - - 1.120862 + - 0.241356 + - -0.925131 + - - 2.218623 + - -0.021411 + - 0.516428 + - - -2.081167 + - -2.011462 + - 0.30526 + - - -0.491575 + - -2.000595 + - -0.449362 + - - -1.880391 + - -1.337595 + - -1.31292 + - - -0.65233 + - -0.183 + - 1.240106 + - - -3.11456 + - 0.098348 + - 1.218681 + - - -3.029784 + - 0.838445 + - -0.381041 + - - -2.305415 + - 1.653797 + - 1.007633 + - - -0.76597 + - 1.006938 + - -1.554559 + - - -0.118253 + - 1.793261 + - -0.122283 + - - 1.047068 + - -0.692131 + - -1.480928 + - - 1.678791 + - 0.938394 + - -1.551404 + - - 1.554404 + - -1.055211 + - 1.056647 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index 54b54884f3..c9f0780489 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.591459222443756 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.170997 + - 1.611814 + - 0.425608 + - - 0.444071 + - 0.281831 + - 0.588622 + - - 1.341661 + - -1.075564 + - -0.275011 + - - -1.058539 + - 0.357576 + - 0.250698 + - - -1.340693 + - 0.645326 + - -1.223108 + - - -1.806743 + - -0.890589 + - 0.714002 + - - 1.204026 + - 1.923582 + - -0.619264 + - - 0.659706 + - 2.394426 + - 0.992685 + - - 2.197132 + - 1.538507 + - 0.783394 + - - 0.525092 + - -0.027504 + - 1.634097 + - - 1.438297 + - -0.472406 + - -1.471102 + - - -1.43507 + - 1.207643 + - 0.833881 + - - -1.020123 + - -0.189713 + - -1.848837 + - - -2.411245 + - 0.784456 + - -1.382198 + - - -0.83658 + - 1.547772 + - -1.571682 + - - -2.879347 + - -0.78378 + - 0.54228 + - - -1.653689 + - -1.072081 + - 1.780297 + - - -1.461596 + - -1.771184 + - 0.169865 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index 8cebf9396d..dc76d94d17 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.414796677394335 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.949375 + - -0.500241 + - 0.45693 + - - 0.748484 + - 0.249086 + - -0.073575 + - - -0.620589 + - -0.238026 + - 0.392015 + - - -1.08383 + - -1.354266 + - -0.559536 + - - -1.633813 + - 0.900397 + - 0.449702 + - - 0.86733 + - 1.177746 + - -0.839086 + - - 2.842107 + - -0.227314 + - -0.101101 + - - 1.792565 + - -1.57987 + - 0.416818 + - - 2.090195 + - -0.238707 + - 1.509874 + - - -0.498166 + - -0.673834 + - 1.389083 + - - -0.37083 + - -2.179339 + - -0.602393 + - - -2.042282 + - -1.756409 + - -0.228031 + - - -1.20971 + - -0.959914 + - -1.569328 + - - -1.741415 + - 1.363609 + - -0.530724 + - - -1.319631 + - 1.676147 + - 1.149454 + - - -2.608234 + - 0.525996 + - 0.768134 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index 3fa0b0e324..c3e540f469 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.707097887227933 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.582279 + - -0.022911 + - 5.1e-05 + - - 1.263346 + - 0.738837 + - 0.0 + - - 0.0 + - -0.087241 + - 1.5e-05 + - - -1.263345 + - 0.738838 + - -1.2e-05 + - - -2.582278 + - -0.022911 + - -2.9e-05 + - - 0.0 + - -1.417495 + - 4.8e-05 + - - 2.676038 + - -0.658577 + - -0.88217 + - - 3.4228 + - 0.672735 + - 4.0e-05 + - - 2.676006 + - -0.658511 + - 0.882324 + - - 1.229711 + - 1.407194 + - 0.868868 + - - 1.229737 + - 1.407121 + - -0.868926 + - - -1.229708 + - 1.407153 + - -0.868912 + - - -1.229738 + - 1.407163 + - 0.868882 + - - -2.676003 + - -0.658553 + - -0.882271 + - - -2.676039 + - -0.658532 + - 0.882223 + - - -3.422799 + - 0.672736 + - -5.4e-05 + - - 0.917996 + - -1.988348 + - 6.9e-05 + - - -0.917996 + - -1.988348 + - 5.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 9e7b5e21e4..4773cc649d 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.369931325212303 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.12411 + - 0.02679 + - -6.0e-06 + - - 0.633494 + - 0.021636 + - -0.000133 + - - -0.025266 + - -1.10825 + - -0.000909 + - - -1.380914 + - -0.764969 + - -0.000807 + - - -1.483175 + - 0.57092 + - 3.9e-05 + - - -0.255697 + - 1.137585 + - 0.000518 + - - 2.508349 + - 0.544591 + - -0.880837 + - - 2.508202 + - 0.54347 + - 0.881547 + - - 2.502179 + - -0.993751 + - -0.000624 + - - -2.483423 + - 0.971051 + - 0.000208 + - - -0.007104 + - 2.184144 + - 0.001216 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index df4e5d7575..2c1a5f07f9 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.196081419669945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.466023 + - -0.193843 + - -3.0e-06 + - - 0.976448 + - -0.026379 + - 5.0e-06 + - - 0.076492 + - -1.055244 + - 1.2e-05 + - - -1.5517 + - -0.499952 + - 2.1e-05 + - - -1.041773 + - 1.140934 + - -7.0e-06 + - - 0.317698 + - 1.24119 + - -5.0e-06 + - - 2.745085 + - -1.247235 + - 8.1e-05 + - - 2.915086 + - 0.273508 + - 0.879785 + - - 2.91506 + - 0.273359 + - -0.879884 + - - 0.288266 + - -2.112303 + - 2.0e-05 + - - -1.767951 + - 1.936951 + - -1.6e-05 + - - 0.843536 + - 2.186124 + - -1.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index 4e189125cd..413d5529c7 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.682367988610594 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.486479 + - -1.237321 + - 0.298378 + - - -0.884373 + - -1.011052 + - -0.319115 + - - -1.433626 + - 0.348637 + - 0.120604 + - - -0.340584 + - 1.377794 + - 0.059052 + - - 0.941076 + - 1.040822 + - -0.074496 + - - 1.42536 + - -0.230653 + - -0.099157 + - - 0.415773 + - -1.225737 + - 1.392306 + - - 0.924628 + - -2.184347 + - -0.012708 + - - -0.787278 + - -1.038164 + - -1.407335 + - - -1.552753 + - -1.824503 + - -0.029503 + - - -2.264552 + - 0.644721 + - -0.525494 + - - -1.847931 + - 0.28189 + - 1.132989 + - - -0.592446 + - 2.42933 + - 0.084376 + - - 1.737722 + - 1.764677 + - -0.184851 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index c1412efb73..a3c4ad5b0b 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {6,S} 10 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.458560629487746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.224305 + - -0.185653 + - 0.0 + - - 1.05746 + - -0.004982 + - 0.0 + - - 0.054451 + - 1.147398 + - 0.0 + - - 0.044234 + - -0.966816 + - 0.0 + - - -0.955158 + - 0.030607 + - 0.0 + - - -2.257 + - -0.155555 + - 0.0 + - - 0.089171 + - 1.770882 + - -0.892291 + - - 0.089171 + - 1.770882 + - 0.892291 + - - -2.92363 + - 0.693853 + - 0.0 + - - -2.679224 + - -1.150168 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index ef36f57941..5adf37cc2b 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.308757681162845 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.433982 + - -0.166308 + - -7.6e-05 + - - 0.946424 + - -0.036462 + - -1.2e-05 + - - 0.045774 + - -1.062331 + - 0.000277 + - - -1.561651 + - -0.45289 + - 0.000238 + - - -0.91607 + - 1.150891 + - -0.000166 + - - 0.378644 + - 1.218499 + - -0.00026 + - - 2.73876 + - -1.212101 + - 0.000147 + - - 2.859387 + - 0.321675 + - 0.879057 + - - 2.859277 + - 0.321268 + - -0.879487 + - - 0.243819 + - -2.121032 + - 0.000506 + - - -1.566929 + - 2.013008 + - -0.00032 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index bb68f66642..ed6cca066e 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 83.86132311599732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.225806 + - -0.146262 + - 0.0 + - - 2.078986 + - -0.04283 + - 0.0 + - - 0.656848 + - 0.044874 + - 0.0 + - - -0.177299 + - -1.042337 + - 0.0 + - - -1.803261 + - -0.520136 + - 0.0 + - - -1.251121 + - 1.124197 + - 0.0 + - - 0.034629 + - 1.271639 + - 0.0 + - - 0.094889 + - -2.084025 + - 0.0 + - - -1.952013 + - 1.945764 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index 50f2154754..4b23f12485 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.936269533209174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.153956 + - 0.008258 + - -0.003198 + - - 0.671928 + - 0.108137 + - -0.001192 + - - -0.016921 + - 1.170118 + - 0.030368 + - - -1.429408 + - 0.76932 + - 0.017246 + - - -1.398421 + - -0.775377 + - -0.029072 + - - 0.014938 + - -1.089557 + - -0.037776 + - - 2.493308 + - -0.514816 + - -0.89907 + - - 2.587794 + - 1.003698 + - 0.027078 + - - 2.492122 + - -0.5678 + - 0.860026 + - - -1.930097 + - 1.151304 + - 0.908819 + - - -1.928695 + - 1.20409 + - -0.850626 + - - -1.844354 + - -1.194713 + - -0.930667 + - - -1.845244 + - -1.24795 + - 0.845346 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index bfe17fda54..57df01df3b 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.409135468411463 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.09887 + - 0.015171 + - 0.000126 + - - 0.619015 + - 0.106107 + - 0.000202 + - - -0.256856 + - 1.144787 + - -0.000852 + - - -1.528728 + - 0.516158 + - 1.0e-06 + - - -1.437769 + - -0.784911 + - 0.001441 + - - -0.064754 + - -1.053418 + - 0.001576 + - - 2.453681 + - -0.523273 + - -0.880816 + - - 2.453892 + - -0.521308 + - 0.882181 + - - 2.534895 + - 1.012377 + - -0.001037 + - - -0.031183 + - 2.196167 + - -0.002051 + - - -2.507593 + - 0.970815 + - -0.00039 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index d8aab098fd..733ea4a788 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.583185573078566 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.162305 + - -0.148653 + - 3.0e-05 + - - -0.235727 + - 0.395873 + - 4.0e-06 + - - -1.233632 + - -0.276172 + - -0.000702 + - - 1.698253 + - 0.224453 + - 0.877783 + - - 1.698773 + - 0.22568 + - -0.876882 + - - 1.155342 + - -1.236873 + - -0.000728 + - - -0.307858 + - 1.505041 + - 0.000707 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index 8e6d12eb9e..4a5e9a4e9b 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.540169692102862 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.832147 + - -0.093631 + - 6.0e-06 + - - 0.416663 + - 0.372202 + - 6.8e-05 + - - -0.53143 + - -0.468028 + - -0.000111 + - - -1.785057 + - 0.169347 + - 1.4e-05 + - - 2.360818 + - 0.284339 + - 0.879214 + - - 2.360895 + - 0.284811 + - -0.878951 + - - 1.876707 + - -1.181473 + - -0.00028 + - - 0.201611 + - 1.4417 + - 0.000281 + - - -2.400284 + - -0.572324 + - -0.000137 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index 4ed625632d..3c8b9fcf7b 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -94.59330679191217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.389865 + - -0.12215 + - 0.00049 + - - -0.090187 + - 0.128805 + - -0.002355 + - - -0.625945 + - 1.20534 + - -0.013111 + - - 1.919642 + - 0.825567 + - -0.008725 + - - 1.665326 + - -0.697676 + - 0.88522 + - - 1.665764 + - -0.71501 + - -0.872581 + - - -0.791519 + - -1.031476 + - 0.00892 + - - -1.731599 + - -0.79211 + - 0.006323 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 0a8d667f96..3fc0c16b52 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.25549804261289 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.285633 + - -0.610258 + - -0.015107 + - - 7.0e-06 + - 0.187006 + - -0.000318 + - - 2.4e-05 + - 1.395769 + - -0.000989 + - - -1.285641 + - -0.610205 + - 0.015355 + - - 2.141151 + - 0.060775 + - -0.025788 + - - 1.336263 + - -1.259846 + - 0.862469 + - - 1.315323 + - -1.261116 + - -0.892699 + - - -1.336289 + - -1.260768 + - -0.861498 + - - -2.141141 + - 0.060864 + - 0.025288 + - - -1.315351 + - -1.260085 + - 0.89367 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 9a491843c5..37d5ddb098 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.043318701059855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.351957 + - -0.35817 + - -4.6e-05 + - - -0.085608 + - 0.119805 + - -0.000742 + - - -0.362192 + - 1.320489 + - -0.002595 + - - -1.129207 + - -0.864845 + - 0.000842 + - - 2.021293 + - 0.498651 + - -0.001388 + - - 1.550798 + - -0.976459 + - -0.878669 + - - 1.550853 + - -0.97375 + - 0.880465 + - - -2.1576 + - -0.531444 + - 0.000372 + - - -0.915645 + - -1.925702 + - 0.00248 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index 2c89a75e57..ed7ac32c6d 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.788189975641735 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.316905 + - -0.991768 + - -0.000132 + - - 0.47419 + - 0.245056 + - 0.000497 + - - 0.832053 + - 1.369115 + - 0.00299 + - - -1.302455 + - -0.152281 + - -0.003217 + - - 1.082059 + - -1.590355 + - -0.880472 + - - 2.368121 + - -0.711746 + - 0.002157 + - - 1.079021 + - -1.593325 + - 0.877364 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index a7af7b6520..b838763f47 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.3950353831158921 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.16302 + - -0.098951 + - -5.0e-06 + - - -0.247555 + - 0.430269 + - -2.0e-05 + - - -1.261138 + - -0.170175 + - 2.8e-05 + - - 1.679677 + - 0.289895 + - -0.878344 + - - 1.175866 + - -1.192021 + - 0.000114 + - - 1.679745 + - 0.290093 + - 0.878205 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 0926677895..d16dac259b 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.35102639329757 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.598396 + - - 0.0 + - 0.0 + - -0.598396 + - - 0.0 + - 0.0 + - 1.661072 + - - 0.0 + - 0.0 + - -1.661072 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 5e45cecfbf..df13e41312 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.40862087552458 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 4.0e-06 + - 1.30015 + - - 2.1e-05 + - 1.0e-06 + - 0.0 + - - 1.4e-05 + - -2.0e-06 + - -1.30015 + - - 0.926271 + - -1.2e-05 + - 1.863194 + - - -0.926286 + - 6.0e-06 + - 1.863167 + - - -2.0e-06 + - -0.926282 + - -1.863179 + - - -2.8e-05 + - 0.926275 + - -1.863183 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index 7dfcd30e0a..cd5deaeed2 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.52906539001529 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.223655 + - 0.0 + - 0.196853 + - - 0.0 + - 0.0 + - -0.440476 + - - -1.223655 + - 0.0 + - 0.196853 + - - 1.28928 + - 0.0 + - 1.277845 + - - 2.150084 + - 0.0 + - -0.359505 + - - 0.0 + - 0.0 + - -1.526992 + - - -2.150084 + - 0.0 + - -0.359505 + - - -1.28928 + - 0.0 + - 1.277845 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index a43b79c5a1..276fc03260 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.270749560602184 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.143062 + - - -0.806223 + - 0.0 + - -0.495362 + - - 0.806223 + - 0.0 + - -0.495362 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index 9af411fa8f..63e07b2551 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.17765634524352 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.727262 + - 0.086599 + - 0.0 + - - 0.652532 + - -0.092704 + - 0.0 + - - -1.242726 + - -0.10562 + - 0.929685 + - - -1.242726 + - -0.10562 + - -0.929685 + - - 1.133621 + - 0.207779 + - -0.834334 + - - 1.133621 + - 0.207779 + - 0.834334 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index c1e3ea8633..af4553b7b0 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 178.9147734569558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.67299 + - - 0.0 + - 0.0 + - -0.598301 + - - 0.94182 + - 0.0 + - 1.210956 + - - -0.94182 + - 0.0 + - 1.210956 + - - -0.865374 + - 0.0 + - -1.135304 + - - 0.865374 + - 0.0 + - -1.135304 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 1b6316df26..981bf9573c 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.95705196655558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3e-05 + - -2.5e-05 + - -0.109796 + - - 0.172141 + - -0.927021 + - 0.262275 + - - 0.716745 + - 0.612488 + - 0.262373 + - - -0.888809 + - 0.314374 + - 0.26241 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 7dc1335339..07003da844 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 148.82197546109643 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1e-05 + - 4.4e-05 + - -3.8e-05 + - - 0.770466 + - -0.675952 + - -0.012053 + - - 0.325973 + - 0.88247 + - 0.407164 + - - -0.324629 + - 0.165216 + - -0.958212 + - - -0.771854 + - -0.371533 + - 0.562934 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index a3a7344f34..14430e8f65 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.50444458392906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.325551 + - -1.2e-05 + - 0.068212 + - - -0.933834 + - -1.1e-05 + - 0.004876 + - - -0.219525 + - -1.202806 + - 0.002549 + - - 1.167425 + - -1.19745 + - -0.003204 + - - 1.874271 + - -6.0e-06 + - -0.00595 + - - 1.16742 + - 1.197435 + - -0.003223 + - - -0.21953 + - 1.202787 + - 0.002532 + - - -2.774129 + - 0.836521 + - -0.269504 + - - -2.774125 + - -0.836562 + - -0.269468 + - - -0.75888 + - -2.142873 + - 0.009212 + - - 1.699877 + - -2.140304 + - -0.00646 + - - 2.955728 + - -4.0e-06 + - -0.01119 + - - 1.699869 + - 2.140291 + - -0.006493 + - - -0.758888 + - 2.142852 + - 0.009183 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 9d22bd710e..5d7010c00e 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.873181912429423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.758749 + - -0.326189 + - 0.000258 + - - 1.752605 + - 0.670582 + - 6.6e-05 + - - 0.450191 + - 0.273253 + - 6.5e-05 + - - 0.033966 + - -1.056798 + - 5.9e-05 + - - -1.328251 + - -1.348745 + - 4.3e-05 + - - -2.274445 + - -0.335793 + - 3.2e-05 + - - -1.848665 + - 0.991197 + - 3.6e-05 + - - -0.499194 + - 1.297768 + - 5.3e-05 + - - 3.707637 + - 0.204742 + - 0.000366 + - - 2.696338 + - -0.956763 + - 0.892147 + - - 2.696596 + - -0.95685 + - -0.891589 + - - 0.75088 + - -1.864054 + - 6.0e-05 + - - -1.643232 + - -2.384575 + - 3.8e-05 + - - -3.32995 + - -0.572039 + - 2.0e-05 + - - -2.5755 + - 1.7935 + - 2.8e-05 + - - -0.153768 + - 2.322894 + - 5.9e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index dd9b646877..b137944644 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.2670109726528 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.13854 + - - -0.806215 + - 0.0 + - -0.499906 + - - 0.806215 + - 0.0 + - -0.499906 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index 364a84564e..b2681e3496 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {8,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.487193071695756 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.207755 + - 0.243296 + - 0.0 + - - 1.325606 + - 1.323106 + - 0.0 + - - -0.040758 + - 1.101437 + - 0.0 + - - -0.53326 + - -0.206205 + - 0.0 + - - 0.35308 + - -1.282613 + - 0.0 + - - 1.723317 + - -1.059529 + - 0.0 + - - -1.986874 + - -0.464097 + - 0.0 + - - -2.842105 + - 0.389162 + - 0.0 + - - 3.275602 + - 0.420807 + - 0.0 + - - 1.711059 + - 2.334334 + - 0.0 + - - -0.746057 + - 1.921771 + - 0.0 + - - -0.037302 + - -2.293758 + - 0.0 + - - 2.411052 + - -1.89485 + - 0.0 + - - -2.261747 + - -1.539555 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index 2902f00875..a7c76a0f99 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.849302977852204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.106703 + - -1.386731 + - -0.000251 + - - -1.147198 + - -0.785748 + - -0.000169 + - - -1.253686 + - 0.600652 + - -0.000102 + - - -0.106281 + - 1.386081 + - -0.000116 + - - 1.147621 + - 0.785097 + - -0.000198 + - - 1.254109 + - -0.601303 + - -0.000266 + - - 0.1896 + - -2.46612 + - -0.000304 + - - -2.040527 + - -1.397235 + - -0.000158 + - - -2.229918 + - 1.068547 + - -3.8e-05 + - - -0.189178 + - 2.46547 + - -6.4e-05 + - - 2.040949 + - 1.396584 + - -0.00021 + - - 2.23034 + - -1.069198 + - -0.00033 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index 1c85f9855a..c39d05c1b5 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.422137986804984 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.278611 + - -0.082879 + - 0.000287 + - - 0.508954 + - -0.000145 + - 0.000156 + - - -0.192075 + - 1.20545 + - 0.00011 + - - -1.580584 + - 1.202332 + - 5.0e-06 + - - -2.284767 + - 0.004382 + - -5.7e-05 + - - -1.58495 + - -1.19679 + - -1.2e-05 + - - -0.197356 + - -1.204016 + - 9.4e-05 + - - 2.501312 + - 1.24011 + - 0.00032 + - - 0.343428 + - 2.145984 + - 0.000156 + - - -2.112508 + - 2.145185 + - -2.8e-05 + - - -3.366472 + - 0.006646 + - -0.000139 + - - -2.120521 + - -2.137467 + - -6.0e-05 + - - 0.339209 + - -2.144357 + - 0.00013 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 883cd885db..7bad9fbf07 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -16,6 +16,90 @@ adjacency_list: | 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.28254446809936 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.830844 + - -0.00054 + - 0.001005 + - - 1.128137 + - 1.206469 + - 0.000812 + - - -0.250983 + - 1.213049 + - 0.000684 + - - -0.991195 + - -0.00035 + - 0.000744 + - - -0.251146 + - -1.213849 + - 0.00094 + - - 1.127974 + - -1.207455 + - 0.001067 + - - -2.390951 + - -0.000256 + - 0.000614 + - - 2.912703 + - -0.000613 + - 0.001105 + - - 1.6698 + - 2.143942 + - 0.000763 + - - -0.790639 + - 2.152049 + - 0.000535 + - - -0.790929 + - -2.152776 + - 0.00099 + - - 1.669511 + - -2.145001 + - 0.001216 + - - -2.948487 + - -0.92637 + - 0.000661 + - - -2.948362 + - 0.925934 + - 0.000465 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 42c7fad453..f217b3a588 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.717345677225474 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.872533 + - -1.2e-05 + - 0.0 + - - 1.135549 + - 1.195061 + - 0.0 + - - -0.242131 + - 1.207905 + - 1.0e-06 + - - -1.03561 + - -1.0e-06 + - 2.0e-06 + - - -0.24214 + - -1.207913 + - 1.0e-06 + - - 1.13554 + - -1.19508 + - 0.0 + - - -2.419124 + - 4.0e-06 + - 2.0e-06 + - - 2.955411 + - -1.6e-05 + - -1.0e-06 + - - 1.664744 + - 2.145972 + - 0.0 + - - -0.765367 + - 2.160242 + - 1.0e-06 + - - -0.765383 + - -2.160246 + - 1.0e-06 + - - 1.664727 + - -2.145995 + - 0.0 + - - -2.980547 + - 0.926927 + - 3.0e-06 + - - -2.980555 + - -0.926915 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index 29d72f7ed9..54bdf19dc3 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.77939536939391 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.315531 + - -0.742483 + - 0.0 + - - 0.31446 + - -2.0e-06 + - -1.133931 + - - -0.315528 + - 0.742484 + - 0.0 + - - 0.31446 + - -2.0e-06 + - 1.133931 + - - -1.148136 + - -1.424438 + - 0.0 + - - 1.399478 + - -6.0e-06 + - -1.232215 + - - -0.219345 + - 1.0e-06 + - -2.078173 + - - -1.148127 + - 1.424445 + - 0.0 + - - 1.399478 + - -6.0e-06 + - 1.232215 + - - -0.219345 + - 1.0e-06 + - 2.078173 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index 63fbfb9030..8dfb841295 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.6751811404921364 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.713156 + - - 0.0 + - 0.0 + - -1.452087 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index 6e56c94456..10eb2aa0e5 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.042644133618033 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.368657 + - - 0.0 + - 0.0 + - -1.405916 + isotopes: + - 79 + - 19 + symbols: + - Br + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index 3d80a3d059..2ee89e19db 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.872664275519707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.329037 + - - 0.0 + - 0.0 + - -1.400961 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index 678e438c92..2d174cea4e 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -99.5801643426247 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.935039 + - -0.3733 + - 0.0 + - - 1.507474 + - 0.161975 + - -1.08803 + - - 1.507474 + - 0.161975 + - 1.08803 + - - -0.981742 + - 0.021523 + - 0.0 + - - 1.059809 + - -1.453518 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index 0c56359475..db382431b2 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 Cl u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.948689265162792 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.418264 + - 5.9e-05 + - 0.000524 + - - -1.006141 + - -0.066483 + - -1.67304 + - - -1.00211 + - 1.483569 + - 0.78098 + - - -1.002302 + - -1.41672 + - 0.896331 + - - 1.549016 + - -0.000214 + - -0.002611 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index 1688e0d3d6..ab6bf82a5b 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -151.87999311949258 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.812658 + - -0.00017 + - 5.7e-05 + - - -1.270941 + - -0.507023 + - -1.140048 + - - -1.270512 + - -0.734503 + - 1.008959 + - - -1.271587 + - 1.240346 + - 0.13146 + - - 1.136149 + - 0.000725 + - -0.000232 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index f38c9eb994..462fe97e59 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.625851645086314 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.97431 + - 0.206703 + - 0.858825 + - - -1.516079 + - -0.146472 + - -0.553179 + - - -0.147614 + - -0.824461 + - -0.580525 + - - 0.972107 + - 0.116227 + - -0.156743 + - - 1.969209 + - -0.453208 + - 0.575859 + - - 0.991211 + - 1.292138 + - -0.467125 + - - -1.27916 + - 0.902548 + - 1.331794 + - - -2.957869 + - 0.678936 + - 0.846288 + - - -2.041674 + - -0.685242 + - 1.487621 + - - -1.462 + - 0.758121 + - -1.160698 + - - -2.244584 + - -0.810049 + - -1.025815 + - - -0.151854 + - -1.722984 + - 0.043418 + - - 0.08924 + - -1.146649 + - -1.599212 + - - 1.956879 + - -1.423107 + - 0.832401 + - - 2.758424 + - 0.11382 + - 0.836997 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index 16dc14abd7..a6c2819e2a 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.9959645556454 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.159706 + - - 0.0 + - 0.0 + - -1.159706 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 5d98555b15..6440d4e64e 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.67228267170229 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.552718 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - -1.552718 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index f5359b9988..95176c4de5 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 C u0 p1 c-1 {2,T} 2 O u0 p1 c+1 {1,T} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.0413810505841 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.64275 + - - 0.0 + - 0.0 + - -0.48214 + isotopes: + - 12 + - 16 + symbols: + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 12e7103a2c..4e89f3b5c9 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -136.7543347700262 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.087712 + - 0.0 + - 0.677141 + - - 0.0 + - 0.0 + - -0.103006 + - - 0.0 + - 0.0 + - -1.305482 + - - -1.087712 + - 0.0 + - 0.677141 + - - 1.853515 + - 0.0 + - 0.086208 + - - -1.853515 + - 0.0 + - 0.086208 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index 3a30c4e543..6e43bd7704 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.872658105708872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.680042 + - - 0.0 + - 0.0 + - -0.524587 + - - 0.0 + - 0.0 + - 1.037586 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 6150d1e0ca..5142ba0479 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.699752920043547 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.570564 + - - 0.0 + - 0.0 + - -1.07038 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 285dc04971..5f22c6d983 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.234461139550532 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.508489 + - - 0.0 + - 0.0 + - -1.071259 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index ecad4ae2e2..6d8c9a2f95 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.079239129011416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.421241 + - 0.0 + - 0.180563 + - - 0.0 + - 0.0 + - -0.766104 + - - -1.421241 + - 0.0 + - 0.180563 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index 385571b2ac..cc96f295e2 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.15557838609573 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.81132 + - - 0.0 + - 0.0 + - 0.61273 + - - 0.0 + - 0.0 + - -1.023254 + - - 0.0 + - 0.0 + - 2.87311 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index f4b47266dc..e4a00417d5 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.084221593065845 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.270405 + - -0.003845 + - 7.4e-05 + - - 1.575278 + - 1.19975 + - 3.6e-05 + - - 0.185786 + - 1.210426 + - -3.9e-05 + - - -0.497766 + - 0.002158 + - -7.6e-05 + - - 0.180539 + - -1.209063 + - -4.0e-05 + - - 1.570064 + - -1.204414 + - 3.5e-05 + - - -2.243765 + - 0.005945 + - -0.00017 + - - 3.35222 + - -0.006191 + - 0.000132 + - - 2.11324 + - 2.138809 + - 6.6e-05 + - - -0.363867 + - 2.14096 + - -6.8e-05 + - - -0.373146 + - -2.137205 + - -7.0e-05 + - - 2.103948 + - -2.145797 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index b0fc1851c0..e75cfc5001 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.97616348214016 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.225661 + - -0.051226 + - 0.0 + - - -0.965793 + - 0.51048 + - 0.0 + - - -1.748328 + - -0.391627 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index f821e1515c..0cdb894978 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.560342062873925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.601582 + - -0.356569 + - -8.0e-06 + - - 0.480311 + - 0.658133 + - -3.3e-05 + - - -1.140575 + - -0.148661 + - 0.000286 + - - 2.563105 + - 0.163691 + - -0.000203 + - - 1.554189 + - -0.991881 + - 0.884319 + - - 1.55398 + - -0.992157 + - -0.884125 + - - 0.499943 + - 1.289126 + - 0.885338 + - - 0.499732 + - 1.288849 + - -0.885607 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index 2c0bd662eb..12b389cf6d 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.99556263764494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000373 + - -6.0e-05 + - 0.457004 + - - 1.672329 + - -0.257161 + - -0.083086 + - - -1.058543 + - -1.319581 + - -0.082269 + - - -0.613168 + - 1.576611 + - -0.082407 + - - 0.000696 + - -6.3e-05 + - 1.53852 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index ebdbd37d47..7c9024646a 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.018603814127525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.035695 + - -0.054139 + - 0.0 + - - -0.705608 + - 0.442527 + - 0.0 + - - -1.655926 + - -0.213897 + - 0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index 1f2c26ed4a..41408dba3b 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.79596035931122 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.129378 + - -6.1e-05 + - 1.5e-05 + - - 0.664979 + - 0.000141 + - -5.7e-05 + - - -1.471199 + - -0.516528 + - -0.891856 + - - -1.471126 + - -0.514287 + - 0.893208 + - - -1.471332 + - 1.03051 + - -0.001265 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index a2b08606d5..fae435c787 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.95377599142137 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.111186 + - 0.00037 + - 0.0 + - - 0.586637 + - -0.000135 + - 0.0 + - - -1.614553 + - 0.00049 + - 0.951865 + - - -1.614553 + - 0.00049 + - -0.951865 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 5cc6c97051..ae641e6119 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 79.02369717485924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.17591 + - 0.177353 + - 0.0 + - - -0.510915 + - -0.010406 + - 0.0 + - - 1.530928 + - -0.873431 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index fec1cc5581..fe85072308 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.742309087755917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.70711 + - -0.392871 + - -0.065397 + - - 0.542506 + - 0.821579 + - 0.413332 + - - -0.542508 + - 0.821574 + - -0.413339 + - - -1.70711 + - -0.392875 + - 0.065402 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index b6c0b609a1..aed7fb9421 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -165.93376086132412 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.350772 + - -2.3e-05 + - -3.3e-05 + - - 0.811673 + - 1.171798 + - 0.428355 + - - 0.811219 + - -0.214816 + - -1.229242 + - - 0.811644 + - -0.957084 + - 0.800438 + - - -1.419047 + - 8.8e-05 + - 0.000337 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index 9a13c4f057..ee31aadc99 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.322447153959168 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.261958 + - - 0.0 + - 0.0 + - -0.040335 + - - 0.0 + - 0.0 + - 1.135028 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 435d0d94af..2e07cee34e 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.3545357513790786 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.109404 + - 0.107154 + - 0.0 + - - -0.182724 + - 0.00525 + - 0.0 + - - -1.335849 + - -0.017917 + - 0.0 + - - 1.525431 + - -0.767977 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index 6e93052ec6..9576b74db4 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.90107279235162 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.11399 + - - 0.0 + - 0.0 + - -0.151598 + - - 0.0 + - 0.0 + - -1.302219 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index 20f8691e8e..63f72a9e7e 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u0 p1 c-1 {1,T} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.466196186705 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.626045 + - - 0.0 + - 0.0 + - -0.53618 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 92d20a07e3..384529de5e 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.3697907331699 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.975526 + - - 0.0 + - 0.0 + - -0.655317 + - - 0.0 + - 0.0 + - -1.808363 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index 55574a79cd..ffa1acb5f7 100644 --- a/input/reference_sets/main/Cyanogen.yml +++ b/input/reference_sets/main/Cyanogen.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,T} {4,S} 4 C u0 p0 c0 {2,T} {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 79.87817050789317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.840277 + - - 0.0 + - 0.0 + - 0.688009 + - - 0.0 + - 0.0 + - -0.688009 + - - 0.0 + - 0.0 + - -1.840277 + isotopes: + - 14 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index a8c40ed367..dc98eb6a3d 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.985892284220043 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.081338 + - 3.7e-05 + - -0.124815 + - - 3.7e-05 + - -1.081338 + - 0.124815 + - - -1.081338 + - -3.7e-05 + - -0.124815 + - - -3.7e-05 + - 1.081338 + - 0.124815 + - - 1.415465 + - 4.9e-05 + - -1.163464 + - - 1.958692 + - 6.6e-05 + - 0.521789 + - - 6.6e-05 + - -1.958692 + - -0.521789 + - - 4.9e-05 + - -1.415465 + - 1.163464 + - - -1.958692 + - -6.6e-05 + - 0.521789 + - - -1.415465 + - -4.9e-05 + - -1.163464 + - - -4.9e-05 + - 1.415465 + - 1.163464 + - - -6.6e-05 + - 1.958692 + - -0.521789 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 20037c065d..1dbf7610d7 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.55323718894847 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.697852 + - -0.784752 + - -3.0e-06 + - - -0.697934 + - 0.784691 + - 4.0e-06 + - - 0.81293 + - 0.667575 + - 3.0e-06 + - - 0.813 + - -0.667478 + - -2.0e-06 + - - -1.140198 + - -1.242493 + - -0.887401 + - - -1.140199 + - -1.242501 + - 0.887391 + - - -1.14033 + - 1.242393 + - -0.88739 + - - -1.140329 + - 1.242385 + - 0.887403 + - - 1.598836 + - 1.411896 + - 5.0e-06 + - - 1.598984 + - -1.411717 + - -4.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index efea3623c0..0f8217fb2b 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.790380221746016 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.883146 + - 0.106936 + - 0.10974 + - - -0.532396 + - 0.001343 + - -0.395692 + - - 0.471333 + - -1.085358 + - 0.094117 + - - 1.582773 + - -0.009553 + - 0.036721 + - - 0.476961 + - 1.074336 + - 0.065254 + - - -2.474235 + - -0.633713 + - -0.249326 + - - -1.895476 + - 0.044055 + - 1.121806 + - - -0.583455 + - -0.014014 + - -1.48714 + - - 0.589235 + - -1.987711 + - -0.50698 + - - 0.248181 + - -1.373222 + - 1.124359 + - - 2.318067 + - -0.00028 + - 0.83979 + - - 2.110041 + - -0.023357 + - -0.917721 + - - 0.256359 + - 1.388492 + - 1.088216 + - - 0.595315 + - 1.962688 + - -0.554265 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 7e835e5459..be9b742c9e 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.122408339002057 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.139535 + - -1.453287 + - 0.229481 + - - -1.328326 + - -0.605728 + - -0.228917 + - - -1.188752 + - 0.84761 + - 0.229312 + - - 0.139534 + - 1.453287 + - -0.229481 + - - 1.328325 + - 0.605728 + - 0.228917 + - - 1.188751 + - -0.84761 + - -0.229312 + - - -0.145432 + - -1.516775 + - 1.323726 + - - -0.237796 + - -2.476276 + - -0.142577 + - - -1.386543 + - -0.632361 + - -1.323124 + - - -2.2633 + - -1.03211 + - 0.143431 + - - -2.025647 + - 1.444033 + - -0.142835 + - - -1.24054 + - 0.884887 + - 1.323541 + - - 0.237795 + - 2.476276 + - 0.142577 + - - 0.145431 + - 1.516775 + - -1.323726 + - - 2.263299 + - 1.03211 + - -0.143431 + - - 1.386542 + - 0.632361 + - 1.323124 + - - 2.025646 + - -1.444033 + - 0.142835 + - - 1.240539 + - -0.884887 + - -1.32354 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index 41094fe0fe..4354e43af6 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.18192144886067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.284042 + - -3.3e-05 + - 0.357221 + - - -1.154417 + - -1.9e-05 + - -0.075521 + - - -0.392193 + - 1.278874 + - -0.360223 + - - 1.002993 + - 1.260482 + - 0.284642 + - - 1.779848 + - 1.7e-05 + - -0.093829 + - - 1.003023 + - -1.260468 + - 0.284639 + - - -0.392161 + - -1.278892 + - -0.360228 + - - -0.280289 + - 1.359299 + - -1.448133 + - - -0.990029 + - 2.124078 + - -0.021352 + - - 0.892704 + - 1.303538 + - 1.372821 + - - 1.554058 + - 2.156161 + - -0.009206 + - - 1.970587 + - 2.0e-05 + - -1.172875 + - - 2.755803 + - 2.8e-05 + - 0.396816 + - - 0.892733 + - -1.303528 + - 1.372818 + - - 1.55411 + - -2.156133 + - -0.009209 + - - -0.280254 + - -1.35931 + - -1.448138 + - - -0.989978 + - -2.124113 + - -0.02136 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index 373c71bf09..d6e0bd1267 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.386630871869706 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.006036 + - -1.212396 + - -3.0e-06 + - - -1.175081 + - -0.28634 + - 1.0e-06 + - - -0.737599 + - 0.98415 + - 0.0 + - - 0.727482 + - 0.991538 + - 0.0 + - - 1.177755 + - -0.274475 + - 1.0e-06 + - - 0.009367 + - -1.872526 + - -0.875782 + - - 0.009367 + - -1.872533 + - 0.87577 + - - -2.202557 + - -0.617532 + - 1.0e-06 + - - -1.35465 + - 1.871477 + - 1.0e-06 + - - 1.335552 + - 1.885044 + - 0.0 + - - 2.208517 + - -0.595294 + - 2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index b368d0c95e..2be270892b 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {1,S} 17 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.1518146964149266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.63147 + - 0.000172 + - 0.746 + - - -0.877122 + - 0.000474 + - -0.512466 + - - 0.082963 + - 1.193402 + - -0.528588 + - - 1.249527 + - 0.775365 + - 0.389189 + - - 1.248646 + - -0.776459 + - 0.3891 + - - 0.082294 + - -1.192972 + - -0.529549 + - - -2.228813 + - 0.816587 + - 0.806458 + - - -2.229383 + - -0.815881 + - 0.805731 + - - -1.526584 + - 0.00102 + - -1.39834 + - - 0.434501 + - 1.348374 + - -1.551743 + - - -0.398967 + - 2.119484 + - -0.208455 + - - 1.088862 + - 1.149983 + - 1.398987 + - - 2.197125 + - 1.186569 + - 0.039602 + - - 2.196053 + - -1.188768 + - 0.040303 + - - 1.086607 + - -1.150948 + - 1.398726 + - - 0.434144 + - -1.346984 + - -1.552748 + - - -0.400217 + - -2.119162 + - -0.2106 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index c60a1e9e6c..31a7bc4e9b 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.425540793656843 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.887756 + - -0.955003 + - 0.048494 + - - -0.657445 + - -1.110818 + - 0.094437 + - - -1.225372 + - 0.281438 + - -0.235296 + - - -0.141303 + - 1.245016 + - 0.25529 + - - 1.156472 + - 0.551062 + - -0.173797 + - - 1.334139 + - -1.558861 + - -0.742127 + - - 1.3318 + - -1.290658 + - 0.986825 + - - -0.973984 + - -1.412021 + - 1.095028 + - - -1.018442 + - -1.875707 + - -0.593744 + - - -2.200771 + - 0.458625 + - 0.21997 + - - -1.34612 + - 0.392504 + - -1.316946 + - - -0.242737 + - 2.252737 + - -0.150541 + - - -0.181822 + - 1.324048 + - 1.346357 + - - 2.032221 + - 0.906632 + - 0.370403 + - - 1.335719 + - 0.746942 + - -1.234314 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index eea6ca29fe..b02e144029 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.370376693525872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.139898 + - -0.000831 + - -0.020488 + - - -0.353703 + - -0.00031 + - -0.380105 + - - 0.434745 + - 1.199176 + - 0.150676 + - - 1.906912 + - 0.778678 + - -0.015207 + - - 1.907252 + - -0.778556 + - -0.015789 + - - 0.435277 + - -1.199817 + - 0.149834 + - - -2.024176 + - -0.001267 + - 1.31914 + - - -0.319552 + - 8.0e-05 + - -1.473855 + - - 0.185055 + - 2.126255 + - -0.36396 + - - 0.192895 + - 1.338353 + - 1.207797 + - - 2.304824 + - 1.156088 + - -0.958289 + - - 2.533073 + - 1.189079 + - 0.776896 + - - 2.305285 + - -1.155085 + - -0.959173 + - - 2.533627 + - -1.189279 + - 0.775977 + - - 0.185984 + - -2.126651 + - -0.365437 + - - 0.193509 + - -1.339829 + - 1.206864 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index 37b97bab36..dc8beb851f 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.880077207628034 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.1e-05 + - -1.222522 + - -0.136163 + - - -1.231511 + - -0.316365 + - 0.100639 + - - -0.664398 + - 1.073217 + - -0.040593 + - - 0.664466 + - 1.073174 + - -0.040594 + - - 1.23149 + - -0.316445 + - 0.100627 + - - -5.7e-05 + - -1.565525 + - -1.172206 + - - -6.7e-05 + - -2.107832 + - 0.499112 + - - -1.653566 + - -0.455844 + - 1.102856 + - - -2.040256 + - -0.519739 + - -0.60512 + - - -1.285166 + - 1.958394 + - -0.093031 + - - 1.28529 + - 1.958311 + - -0.093036 + - - 2.040216 + - -0.51987 + - -0.60514 + - - 1.653546 + - -0.455953 + - 1.10284 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index 703c108781..10f96678d6 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.00622522367607 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.830419 + - 0.167973 + - 0.0 + - - -0.769388 + - 0.342158 + - 0.0 + - - -0.270711 + - -0.828053 + - 0.0 + - - 1.369024 + - 0.39164 + - 0.916942 + - - 1.369024 + - 0.39164 + - -0.916942 + - - -1.488674 + - 1.13586 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 17afe07f1a..d5a3ae8517 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 122.67863425517962 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.417945 + - 0.012361 + - 0.653914 + - - -0.417945 + - 0.012361 + - -0.653914 + - - 0.873287 + - -0.138843 + - 0.0 + - - -0.979998 + - 0.069711 + - 1.569522 + - - -0.979998 + - 0.069711 + - -1.569522 + - - 1.733287 + - 0.529271 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 2309742ad7..c0c7dc8763 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.211162679805042 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.829335 + - -0.256193 + - 0.0 + - - -0.192738 + - 0.846325 + - 0.0 + - - -0.636518 + - -0.590064 + - 0.0 + - - 1.390437 + - -0.429531 + - 0.908313 + - - 1.390437 + - -0.429531 + - -0.908313 + - - -0.323168 + - 1.418924 + - 0.908311 + - - -0.323168 + - 1.418924 + - -0.908311 + - - -1.067212 + - -0.989296 + - 0.90831 + - - -1.067212 + - -0.989296 + - -0.90831 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 51e82456c3..458a218cbd 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.21574880625541 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.242802 + - 0.223666 + - 0.0 + - - -1.15026 + - -0.140174 + - 0.0 + - - 0.213812 + - -0.580598 + - 0.0 + - - 1.253845 + - 0.231294 + - 0.746273 + - - 1.253845 + - 0.231294 + - -0.746273 + - - 0.331182 + - -1.656044 + - 0.0 + - - 2.018792 + - -0.327234 + - 1.266721 + - - 0.908344 + - 1.118742 + - 1.256406 + - - 0.908344 + - 1.118742 + - -1.256406 + - - 2.018792 + - -0.327234 + - -1.266721 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index c4ca29c858..6912c06120 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.37955672051467 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.86041 + - -1.0e-06 + - 0.0 + - - -0.500164 + - -1.0e-06 + - -0.643388 + - - -0.500164 + - -1.0e-06 + - 0.643388 + - - 1.45621 + - 0.911465 + - 0.0 + - - 1.45621 + - -0.911467 + - 0.0 + - - -1.042024 + - -1.0e-06 + - -1.571772 + - - -1.042024 + - -1.0e-06 + - 1.571772 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index c40531878c..e1082293fd 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 127.75980645252406 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.660041 + - 0.0 + - 0.321227 + - - 0.0 + - 0.0 + - -0.928729 + - - -0.660041 + - 0.0 + - 0.321227 + - - 1.594774 + - 0.0 + - 0.85878 + - - -1.594774 + - 0.0 + - 0.85878 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 9048a9c787..5fe66e10a8 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u1 p1 c0 {1,D} 3 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.089779109756186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659353 + - -0.050779 + - 0.0 + - - -0.490119 + - 0.150078 + - 0.0 + - - -1.139634 + - -0.687343 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index e41a1b9f2e..f4a9124f50 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 250.19791725333275 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.648793 + - - 0.0 + - 0.0 + - -0.437186 + - - 0.0 + - 0.0 + - -1.475191 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index 025a17dc35..2d5c0a5b8b 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 Br u0 p3 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.864371512583345 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.157829 + - - 0.0 + - 0.0 + - -1.157829 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index 9bf7297cca..6ca36bfaaf 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.4228992326588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.779182 + - - -1.611102 + - 0.0 + - -0.29604 + - - 1.611102 + - 0.0 + - -0.29604 + - - 0.0 + - 0.0 + - 1.947993 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index d29b3947be..66cc87770c 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.0785419856630345 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.00675 + - - 0.0 + - 0.0 + - -1.00675 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 2cce988576..c42b3fcb69 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.06458071036882 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.235544 + - 0.000156 + - 5.0e-06 + - - 0.599789 + - 6.3e-05 + - 5.0e-06 + - - -0.599822 + - -5.0e-06 + - 6.0e-06 + - - -2.235577 + - -9.8e-05 + - 6.0e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index c09a0b5c74..e7ff07a5a2 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.684947782173086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7683 + - - -1.484086 + - 0.0 + - -0.2152 + - - 1.484086 + - 0.0 + - -0.2152 + - - 0.0 + - -0.897516 + - 1.374777 + - - 0.0 + - 0.897516 + - 1.374777 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 0a6acb4193..a9f85308b2 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,S} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.095290805229457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.101764 + - -0.681671 + - 0.0 + - - -0.016183 + - 0.167933 + - -1.472265 + - - -0.016183 + - 0.167933 + - 1.472265 + - - -0.199575 + - -1.717289 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 2458fd894d..421ad7898a 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.17931201207044 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.844163 + - - -1.409024 + - 0.0 + - -0.149648 + - - 1.409024 + - 0.0 + - -0.149648 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index c083f9e257..0a7f59a9b0 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.0834123563226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.698321 + - 0.107879 + - -0.047337 + - - 1.363468 + - 0.785873 + - 0.218855 + - - 1.0e-06 + - -0.249048 + - -0.421078 + - - 0.0 + - -1.505783 + - 0.384436 + - - -1.363466 + - 0.785873 + - 0.218855 + - - -2.69832 + - 0.10788 + - -0.047337 + - - 2.878207 + - -0.006923 + - -1.117666 + - - 2.718942 + - -0.880452 + - 0.411518 + - - 3.513374 + - 0.699 + - 0.372539 + - - 1.185449 + - 0.915021 + - 1.288439 + - - 1.287701 + - 1.755759 + - -0.278453 + - - -1.287699 + - 1.75576 + - -0.278453 + - - -1.185448 + - 0.915021 + - 1.288439 + - - -2.718942 + - -0.880451 + - 0.411517 + - - -3.513373 + - 0.699002 + - 0.372538 + - - -2.878206 + - -0.006922 + - -1.117667 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index 0ef25165fd..a45dad66d4 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.551374248244077 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1e-05 + - 1.323768 + - -0.380514 + - - 4.0e-06 + - 0.004432 + - 0.220313 + - - -1.210675 + - -0.661642 + - -0.25474 + - - -2.470663 + - -0.039626 + - 0.321258 + - - 1.210698 + - -0.661603 + - -0.254758 + - - 2.470675 + - -0.039551 + - 0.321227 + - - -3.1e-05 + - 1.912862 + - 0.381508 + - - -1.129178 + - -1.703089 + - 0.064783 + - - -1.247071 + - -0.653168 + - -1.354377 + - - -3.351304 + - -0.59449 + - -0.007123 + - - -2.579069 + - 0.992591 + - -0.010515 + - - -2.440985 + - -0.053366 + - 1.412243 + - - 1.129237 + - -1.703054 + - 0.06476 + - - 1.24708 + - -0.653122 + - -1.354396 + - - 3.351329 + - -0.594378 + - -0.007179 + - - 2.579037 + - 0.992675 + - -0.010531 + - - 2.441017 + - -0.053309 + - 1.412212 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 8b1b281094..a17bcbb59f 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.2169974791973786 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.698248 + - - 0.0 + - 0.0 + - -0.698248 + isotopes: + - 19 + - 19 + symbols: + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index c5a0045c59..379fd4f6d1 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -114.72030785668103 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.338629 + - - 0.0 + - 1.079125 + - -1.123728 + - - 0.0 + - -1.079125 + - -1.123728 + - - -1.467367 + - 0.0 + - 0.657663 + - - 1.467367 + - 0.0 + - 0.657663 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 6608530739..0f39f322e9 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.430986353714669 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.490277 + - -0.124506 + - 0.487336 + - - 0.489776 + - 0.369576 + - -0.546563 + - - -0.489776 + - -0.369576 + - -0.546563 + - - -1.490277 + - 0.124506 + - 0.487336 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index 5ac18e2924..0b0e1c3df2 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.22966517352072 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.596896 + - - -1.032466 + - 0.0 + - -0.198975 + - - 1.032466 + - 0.0 + - -0.198975 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 9c62fa21f1..bf0a3687bf 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -140.78433801542718 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.144771 + - 0.0 + - 0.0 + - - -0.633129 + - 1.064877 + - 0.0 + - - -0.633134 + - -1.064874 + - 0.0 + - - 1.315163 + - -3.0e-06 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 3afdf3ed59..9738d42904 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.89920480977255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.200467 + - 0.177845 + - -0.046744 + - - 1.004578 + - 0.185403 + - 0.025148 + - - 0.118124 + - 1.413881 + - 0.186 + - - -1.283159 + - 1.055763 + - -0.288024 + - - -1.570647 + - -0.371966 + - 0.18677 + - - -0.010741 + - -1.298458 + - -0.029409 + - - 0.122147 + - 1.665549 + - 1.251908 + - - 0.571618 + - 2.246118 + - -0.350543 + - - -2.036202 + - 1.747973 + - 0.091252 + - - -1.320331 + - 1.086197 + - -1.37867 + - - -2.352916 + - -0.855557 + - -0.394522 + - - -1.853817 + - -0.396312 + - 1.239573 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 358f3b762a..3523edef8a 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.45948723281378 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.356025 + - -0.275135 + - -0.006949 + - - 1.169158 + - -0.083392 + - -0.002823 + - - 0.144927 + - -1.20445 + - -0.191981 + - - -1.501834 + - -0.504062 + - 0.126375 + - - -0.929204 + - 1.185753 + - -0.30684 + - - 0.507333 + - 1.274284 + - 0.186475 + - - 0.233712 + - -1.582235 + - -1.213662 + - - 0.360847 + - -2.022403 + - 0.492836 + - - -0.99023 + - 1.329247 + - -1.38641 + - - -1.593124 + - 1.899512 + - 0.175116 + - - 0.526602 + - 1.48214 + - 1.260675 + - - 1.099092 + - 2.042374 + - -0.311734 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index dd235c8d7b..40a72c3dbc 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 H u0 p0 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.9098339062614071 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.371989 + - - 0.0 + - 0.0 + - -0.371989 + isotopes: + - 1 + - 1 + symbols: + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index 49cbe89504..a806530574 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -75.41817091194656 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.806514 + - -0.568864 + - 0.24382 + - - -0.980015 + - 0.165877 + - -0.646505 + - - 7.0e-06 + - 0.93021 + - 1.4e-05 + - - 0.980019 + - 0.165845 + - 0.646512 + - - 1.806507 + - -0.568883 + - -0.243833 + - - -2.551045 + - -1.079448 + - -0.363847 + - - -2.313562 + - 0.101372 + - 0.948348 + - - -1.231158 + - -1.304764 + - 0.811043 + - - -0.444574 + - 1.553245 + - 0.783618 + - - 0.444598 + - 1.55326 + - -0.783573 + - - 1.231141 + - -1.304759 + - -0.811078 + - - 2.313566 + - 0.101365 + - -0.948343 + - - 2.551031 + - -1.079495 + - 0.363819 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index eac0a14c20..41d2be34ed 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.22672159371872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.840029 + - -0.80639 + - 0.380725 + - - 0.902885 + - 0.493471 + - -0.48559 + - - -0.902878 + - 0.49348 + - 0.485586 + - - -1.840041 + - -0.80636 + - -0.380741 + - - 2.835473 + - -0.813287 + - -0.066145 + - - 1.378304 + - -1.781655 + - 0.238984 + - - 1.918016 + - -0.575318 + - 1.440744 + - - -1.918024 + - -0.575276 + - -1.440758 + - - -1.378331 + - -1.781633 + - -0.23901 + - - -2.835485 + - -0.813247 + - 0.066128 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 4830d9a44f..0e25c9e255 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -98.68691562392696 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.546191 + - 1.711898 + - -0.237869 + - - 0.019643 + - 0.513984 + - 0.373618 + - - 0.762207 + - -0.78548 + - -0.32889 + - - 2.14447 + - -0.932975 + - 0.028886 + - - -1.395389 + - 0.249822 + - -0.378168 + - - -2.153267 + - -0.880847 + - 0.084709 + - - 2.458879 + - -1.892906 + - -0.373145 + - - 2.739888 + - -0.132683 + - -0.411208 + - - 2.273797 + - -0.936013 + - 1.11487 + - - -2.148679 + - -0.936472 + - 1.175995 + - - -3.170002 + - -0.722876 + - -0.265592 + - - -1.747699 + - -1.801162 + - -0.334102 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index de2ba83dee..9dbb710d83 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.143621321497214 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.17185 + - -0.19719 + - -4.0e-05 + - - 0.0 + - 0.585893 + - -2.0e-05 + - - -1.17185 + - -0.19719 + - 3.5e-05 + - - 1.227012 + - -0.837589 + - 0.890572 + - - 2.020754 + - 0.484923 + - -0.000136 + - - 1.226907 + - -0.837704 + - -0.890576 + - - -1.226915 + - -0.837652 + - 0.890609 + - - -1.227004 + - -0.837642 + - -0.890539 + - - -2.020754 + - 0.484922 + - 8.3e-05 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index ce76922e44..bac8c204df 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {7,S} 13 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -146.16147509937872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.933309 + - -1.15574 + - -0.038431 + - - -0.940572 + - -0.428783 + - -0.798962 + - - 3.0e-06 + - 0.569981 + - 2.0e-06 + - - -0.751162 + - 1.250748 + - 0.998942 + - - 0.751172 + - 1.25074 + - -0.998939 + - - 0.940569 + - -0.428793 + - 0.798967 + - - 1.933299 + - -1.15576 + - 0.038437 + - - -2.467326 + - -1.753129 + - -0.771422 + - - -2.606001 + - -0.459011 + - 0.456321 + - - -1.448115 + - -1.798778 + - 0.695474 + - - 2.605998 + - -0.459039 + - -0.456316 + - - 2.467309 + - -1.753155 + - 0.771428 + - - 1.448098 + - -1.798794 + - -0.695468 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index bd20e79a29..04f9610f67 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.103539618202596 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.380536 + - -0.513904 + - -1.1e-05 + - - 0.0 + - 0.65848 + - 0.000497 + - - -1.380535 + - -0.513904 + - 4.3e-05 + - - 1.361846 + - -1.141907 + - 0.891383 + - - 2.299084 + - 0.071224 + - 0.000195 + - - 1.361793 + - -1.141198 + - -0.891903 + - - -1.361829 + - -1.141196 + - -0.891851 + - - -2.299084 + - 0.071223 + - 0.000288 + - - -1.361808 + - -1.14191 + - 0.891435 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index 829866111e..afced47ecd 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.16531378096211 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.353123 + - -0.799482 + - 0.183743 + - - -9.0e-06 + - 0.237796 + - -0.444352 + - - -7.3e-05 + - 1.480543 + - 0.375077 + - - 1.35321 + - -0.799344 + - 0.183745 + - - -2.279853 + - -0.281291 + - -0.05588 + - - -1.333478 + - -1.772935 + - -0.306836 + - - -1.251001 + - -0.899298 + - 1.26431 + - - 1.251096 + - -0.899171 + - 1.264312 + - - 1.333664 + - -1.772799 + - -0.306834 + - - 2.279887 + - -0.28106 + - -0.055877 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 741ce2f6fa..26175545d3 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.6840395114505693 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.212108 + - -0.223816 + - 0.020417 + - - -2.0e-06 + - 0.56109 + - -0.14343 + - - -1.212112 + - -0.223806 + - 0.020466 + - - 2.085673 + - 0.425049 + - -0.053889 + - - 1.264853 + - -0.769732 + - 0.977212 + - - 1.277097 + - -0.96246 + - -0.782344 + - - 1.4e-05 + - 1.334165 + - 0.509961 + - - -1.27714 + - -0.96245 + - -0.782292 + - - -1.264822 + - -0.769721 + - 0.977264 + - - -2.085676 + - 0.425065 + - -0.053805 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index 543bc1e54a..4fb2ea80be 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 N u0 p0 c+1 {1,S} {2,S} {4,D} 7 N u0 p0 c+1 {1,S} {3,S} {5,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.4623062407448648 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.180596 + - -1.03157 + - 0.654035 + - - 1.264251 + - 0.008948 + - 0.092562 + - - 2.169617 + - 0.609334 + - -0.379303 + - - 0.000728 + - 0.822515 + - 9.8e-05 + - - -1.264239 + - 0.011197 + - -0.09257 + - - -1.182426 + - -1.029313 + - -0.654326 + - - -2.168532 + - 0.613055 + - 0.379472 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index a8ce7b0b77..2304de0192 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 N u0 p0 c+1 {1,S} {3,D} {6,S} 6 N u0 p0 c+1 {2,S} {4,D} {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.7404322190329546 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.357788 + - -1.092189 + - 0.0 + - - 0.901154 + - 0.000921 + - 0.0 + - - 1.355416 + - 1.095019 + - 0.0 + - - -0.900926 + - -0.001033 + - 0.0 + - - -1.355189 + - -1.09513 + - 0.0 + - - -1.35756 + - 1.092077 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index 0929bd2c60..27ec4b2dc0 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,D} {5,S} 5 N u0 p1 c0 {3,D} {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.84054004555988 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.594576 + - -1.225934 + - 0.0 + - - -0.643427 + - -0.028788 + - 0.0 + - - 1.065362 + - 0.739677 + - 0.0 + - - 1.795199 + - -0.123646 + - 0.0 + - - -1.573732 + - 0.725328 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index 23f3a07bea..e2b0e38570 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 N u0 p1 c0 {1,T} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.095722057226799 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.545451 + - - 0.0 + - 0.0 + - -0.545451 + isotopes: + - 14 + - 14 + symbols: + - N + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index 6519b3b432..b2c9666bb3 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p3 c-1 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.564289201997623 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.701052 + - 0.123386 + - 0.0 + - - -0.814493 + - -0.020582 + - 0.0 + - - 0.930356 + - -0.811468 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index bd47ab1e57..0891c3fdb4 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.755840773957106 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.596508 + - 0.12523 + - 0.0 + - - -0.720836 + - -0.025763 + - 0.0 + - - 0.964483 + - -0.780901 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 979c30de4d..d0c0b0e685 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.4217514904932935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.729288 + - -3.0e-05 + - 0.0 + - - -0.437481 + - 0.749024 + - 0.0 + - - -0.437548 + - -0.748978 + - 0.0 + - - 1.302133 + - -6.3e-05 + - -0.926588 + - - 1.302133 + - -6.3e-05 + - 0.926588 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index fcd7fb8ceb..e13fecd38e 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.9900897752391693 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.602129 + - - 0.0 + - 0.0 + - -0.602129 + isotopes: + - 16 + - 16 + symbols: + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index ec419c819e..24314176c5 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.780040442396725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.185658 + - -0.177791 + - 0.0 + - - 0.000287 + - 0.458647 + - 0.0 + - - -1.059837 + - -0.212234 + - 0.0 + - - -1.003015 + - -1.294771 + - 0.0 + - - -1.974126 + - 0.365157 + - 0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index 53a139f819..0483fa2282 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.163016719577902 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.291728 + - -0.166207 + - 0.0 + - - -0.502634 + - 0.447018 + - 0.0 + - - -1.563898 + - -0.557837 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index ba80b10f6a..0be3eef252 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 S u1 p2 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.232517355492483 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.952767 + - - 0.0 + - 0.0 + - -0.952767 + isotopes: + - 32 + - 32 + symbols: + - S + - S LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index d09983f0de..e0ba5afd2a 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.985502857162466 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7631 + - 1.2e-05 + - -4.3e-05 + - - 0.7631 + - -1.3e-05 + - 4.3e-05 + - - -1.160087 + - 0.04313 + - -1.016269 + - - -1.160183 + - -0.901595 + - 0.470705 + - - -1.160157 + - 0.858523 + - 0.545373 + - - 1.160183 + - 0.901594 + - -0.470707 + - - 1.160157 + - -0.858524 + - -0.545371 + - - 1.160087 + - -0.043128 + - 1.016269 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index e7a75895f9..52ca2558bd 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.691041626066724 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.151364 + - -0.232347 + - 3.0e-05 + - - 0.631963 + - 0.430435 + - 2.4e-05 + - - 0.385577 + - 1.734233 + - 1.7e-05 + - - -0.631974 + - -0.430438 + - 2.4e-05 + - - -0.385586 + - -1.734235 + - 1.7e-05 + - - -2.151376 + - 0.232342 + - 3.0e-05 + - - 1.149469 + - 2.387934 + - 1.6e-05 + - - -0.582412 + - 2.039619 + - 1.3e-05 + - - 0.582404 + - -2.03962 + - 1.3e-05 + - - -1.149476 + - -2.387937 + - 1.6e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index 474d25a511..9e53bc88a5 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.9140055392304465 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.637356 + - -0.349875 + - -0.055317 + - - 0.49436 + - 0.64215 + - 0.090878 + - - -1.168215 + - -0.10145 + - -0.083271 + - - 1.587145 + - -0.864307 + - -1.015203 + - - 1.60336 + - -1.104665 + - 0.732361 + - - 2.59983 + - 0.164142 + - 0.013552 + - - 0.530405 + - 1.395003 + - -0.697895 + - - 0.545692 + - 1.171022 + - 1.042416 + - - -1.083859 + - -0.927219 + - 0.973461 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index ba422f97b1..f4618b735e 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.10513802493541 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.219238 + - -0.22341 + - -8.0e-06 + - - -0.082779 + - 0.547381 + - -2.6e-05 + - - -1.153557 + - -0.395846 + - 7.2e-05 + - - 1.286527 + - -0.858706 + - 0.884319 + - - 1.28645 + - -0.858865 + - -0.884227 + - - 2.068435 + - 0.4626 + - -0.000107 + - - -0.138879 + - 1.192417 + - 0.885896 + - - -0.138928 + - 1.192292 + - -0.886035 + - - -1.989072 + - 0.081715 + - 4.6e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 53763fa813..9959c41160 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.6113278973201 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.19705 + - -0.207599 + - 0.0 + - - 0.037831 + - 0.439758 + - 0.0 + - - -1.205176 + - -0.110664 + - 0.0 + - - 1.254648 + - -1.289856 + - 0.0 + - - 2.124045 + - 0.345309 + - 0.0 + - - -0.026432 + - 1.520548 + - 0.0 + - - -1.132054 + - -1.073584 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index 17bd57b4d8..12b0a0ad8d 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.17375322499044 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.175396 + - -0.207852 + - -5.0e-06 + - - -0.225319 + - 0.480813 + - 8.0e-06 + - - -1.242766 + - -0.363056 + - 6.8e-05 + - - 1.265578 + - -0.8488 + - 0.884715 + - - 1.265508 + - -0.848927 + - -0.88464 + - - 2.004461 + - 0.520094 + - -9.0e-05 + - - -0.181325 + - 1.198305 + - 0.888651 + - - -0.18137 + - 1.198219 + - -0.888706 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index 3da138d51b..87cbaa4f39 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.355431881086482 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.183906 + - -0.196495 + - -1.0e-06 + - - -0.181375 + - 0.475295 + - -2.0e-06 + - - -1.256441 + - -0.362469 + - 0.000134 + - - 1.298404 + - -0.82514 + - 0.884058 + - - 1.29832 + - -0.825307 + - -0.883953 + - - 1.982554 + - 0.54885 + - -0.000111 + - - -0.301182 + - 1.157822 + - -0.864169 + - - -0.301109 + - 1.157957 + - 0.86407 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index 8c26418d35..730e3687bf 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.741937254439573 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.51469 + - -1.015195 + - -0.122156 + - - 1.79734 + - -0.122975 + - -0.019126 + - - 0.858973 + - 1.007113 + - 0.116036 + - - -0.426818 + - 0.709807 + - -0.355324 + - - -1.118847 + - -0.268722 + - 0.42365 + - - -2.493699 + - -0.458838 + - -0.173231 + - - 1.234565 + - 1.842994 + - -0.475063 + - - 0.845657 + - 1.3127 + - 1.17081 + - - -0.556043 + - -1.208974 + - 0.417668 + - - -1.183723 + - 0.078843 + - 1.463208 + - - -3.050681 + - -1.200139 + - 0.401958 + - - -2.418092 + - -0.807093 + - -1.203688 + - - -3.051808 + - 0.478012 + - -0.16426 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index 24fcb7f32a..eeb7939257 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.097024285002014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.050287 + - -0.585269 + - 2.0e-06 + - - 1.356708 + - 0.551421 + - -4.0e-06 + - - 0.015383 + - 0.713526 + - -1.3e-05 + - - -0.787573 + - -0.465417 + - -2.1e-05 + - - -2.23919 + - -0.043867 + - -3.4e-05 + - - 3.128816 + - -0.535677 + - 9.0e-06 + - - 1.595174 + - -1.564072 + - 0.0 + - - 1.846397 + - 1.517697 + - -2.0e-06 + - - -0.547628 + - -1.064099 + - -0.885425 + - - -0.547645 + - -1.064098 + - 0.885389 + - - -2.468076 + - 0.551257 + - 0.884669 + - - -2.468056 + - 0.551262 + - -0.884739 + - - -2.883242 + - -0.92487 + - -4.4e-05 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index cfc8ea307f..63fe79a00d 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -93.89640405730432 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.137909 + - -0.878456 + - -6.0e-06 + - - 1.041305 + - 0.151644 + - 4.6e-05 + - - -0.172274 + - -0.434607 + - 7.2e-05 + - - -1.31139 + - 0.453594 + - 0.000121 + - - -2.556961 + - -0.400804 + - 0.000119 + - - 1.203973 + - 1.345109 + - 6.3e-05 + - - 2.047205 + - -1.517858 + - 0.879027 + - - 3.103309 + - -0.380732 + - -1.9e-05 + - - 2.04716 + - -1.517817 + - -0.879064 + - - -1.254104 + - 1.095019 + - -0.880397 + - - -1.254071 + - 1.094966 + - 0.880675 + - - -2.593346 + - -1.03759 + - 0.884857 + - - -3.441763 + - 0.238085 + - 0.000156 + - - -2.593381 + - -1.037535 + - -0.884658 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index 621f569dae..5ec53937fc 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.999830867155897 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.064731 + - -0.39978 + - -1.1e-05 + - - 1.016986 + - 0.688517 + - -7.3e-05 + - - -0.81113 + - -0.063591 + - 0.000456 + - - 1.978606 + - -1.031552 + - -0.883722 + - - 3.058737 + - 0.057134 + - -0.000333 + - - 1.97897 + - -1.031102 + - 0.884056 + - - 1.062948 + - 1.313652 + - 0.886777 + - - 1.062611 + - 1.313228 + - -0.887238 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index e2190e13cd..daf6ba1b81 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -107.21767254904617 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.853803 + - -0.011601 + - -0.467381 + - - 1.605819 + - 0.80684 + - -0.230637 + - - 0.843667 + - 0.237519 + - 0.879021 + - - -0.506456 + - -0.567551 + - 0.57005 + - - -0.334276 + - -1.389772 + - -0.617927 + - - -1.351724 + - 0.771137 + - 0.073927 + - - -2.625633 + - 0.484946 + - -0.521162 + - - 3.454889 + - -0.073406 + - 0.440477 + - - 2.593784 + - -1.02023 + - -0.786771 + - - 3.457345 + - 0.456324 + - -1.248363 + - - 0.973852 + - 0.843238 + - -1.116038 + - - 1.832782 + - 1.825799 + - 0.079324 + - - -2.503516 + - -0.103081 + - -1.430609 + - - -3.066528 + - 1.450409 + - -0.757447 + - - -3.27563 + - -0.047171 + - 0.178863 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index 9b9b1de2db..32754950af 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.721553363170857 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.528057 + - -0.172315 + - 0.694965 + - - -1.565372 + - -0.844712 + - -0.277176 + - - -0.655158 + - 0.12685 + - -1.025136 + - - 0.465546 + - 1.12516 + - 0.011094 + - - 1.501789 + - -0.156772 + - 0.78782 + - - 2.336643 + - -0.980473 + - -0.182053 + - - -1.986037 + - 0.386495 + - 1.458269 + - - -3.160389 + - -0.909215 + - 1.19281 + - - -3.180911 + - 0.53136 + - 0.172566 + - - -2.131005 + - -1.408928 + - -1.026103 + - - -0.956059 + - -1.581782 + - 0.252879 + - - -0.066975 + - -0.399735 + - -1.77751 + - - -1.252182 + - 0.873514 + - -1.553579 + - - 2.145335 + - 0.407662 + - 1.464602 + - - 0.876007 + - -0.798755 + - 1.409854 + - - 2.978519 + - -1.675994 + - 0.364548 + - - 1.708034 + - -1.571061 + - -0.849774 + - - 2.967666 + - -0.336331 + - -0.795225 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index 66447abad7..c9b478bcf4 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -9,6 +9,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.606607255878064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.691141 + - 5.8e-05 + - -0.002789 + - - 0.791809 + - 6.4e-05 + - -0.020171 + - - -1.103755 + - -0.879888 + - -0.501944 + - - -1.103534 + - 0.890842 + - -0.482527 + - - -1.088723 + - -0.011148 + - 1.023935 + - - 1.348571 + - -0.925519 + - 0.027493 + - - 1.348799 + - 0.924233 + - 0.04789 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index bf3162e194..3439baa7e2 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.203358050560052 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.31283 + - 0.007262 + - -0.237364 + - - 1.625091 + - 1.205275 + - -0.083654 + - - 0.26475 + - 1.196881 + - 0.198953 + - - -0.433409 + - -0.003002 + - 0.333231 + - - 0.269399 + - -1.197665 + - 0.178254 + - - 1.629752 + - -1.195891 + - -0.10441 + - - -1.918099 + - -0.008099 + - 0.589357 + - - -2.733991 + - 0.001517 + - -0.708603 + - - 3.373161 + - 0.011196 + - -0.454371 + - - 2.149388 + - 2.147678 + - -0.179918 + - - -0.264127 + - 2.135155 + - 0.321101 + - - -0.255828 + - -2.139956 + - 0.284146 + - - 2.157701 + - -2.134447 + - -0.216933 + - - -2.183375 + - -0.890482 + - 1.176916 + - - -2.186784 + - 0.862975 + - 1.192048 + - - -2.50243 + - -0.87382 + - -1.318175 + - - -2.505855 + - 0.888137 + - -1.302969 + - - -3.805456 + - -0.002375 + - -0.498985 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 691b7f5fa2..70398e3f5b 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.39691984907761 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.450228 + - -0.342141 + - 0.076812 + - - 1.311784 + - 0.620162 + - -0.253404 + - - -0.008517 + - 0.20873 + - 0.368953 + - - -0.710136 + - -1.079047 + - -0.140211 + - - -2.06674 + - -0.343356 + - -0.019808 + - - -1.292301 + - 0.996698 + - 0.004264 + - - 3.386103 + - -0.032071 + - -0.391486 + - - 2.222788 + - -1.352304 + - -0.271296 + - - 2.61801 + - -0.395036 + - 1.155321 + - - 1.570793 + - 1.629768 + - 0.08318 + - - 1.185453 + - 0.6819 + - -1.33992 + - - 0.097864 + - 0.160556 + - 1.457409 + - - -0.575113 + - -1.99682 + - 0.431715 + - - -0.451761 + - -1.277201 + - -1.183206 + - - -2.551386 + - -0.546075 + - 0.93607 + - - -2.795252 + - -0.492643 + - -0.816243 + - - -1.212658 + - 1.432736 + - -0.994036 + - - -1.628571 + - 1.769576 + - 0.695596 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index b5e2bb0bf8..c2346c7468 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.503504558325 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.441121 + - -0.570227 + - -0.187699 + - - 0.731223 + - 0.567166 + - 0.271963 + - - -0.681297 + - 0.601026 + - -0.268097 + - - -1.337471 + - -0.571339 + - 0.22096 + - - 0.884242 + - -1.336424 + - -0.00137 + - - 1.278914 + - 1.446025 + - -0.071827 + - - 0.697338 + - 0.591823 + - 1.368843 + - - -0.654868 + - 0.600931 + - -1.363102 + - - -1.19199 + - 1.508939 + - 0.075463 + - - -2.154021 + - -0.70762 + - -0.268209 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 96617cae4e..8480aee471 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.269049688905564 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.662292 + - -3.7e-05 + - 0.0 + - - -0.662313 + - 7.0e-06 + - -2.0e-06 + - - 1.232034 + - 0.921398 + - 0.0 + - - 1.231972 + - -0.92151 + - 0.0 + - - -1.231992 + - 0.92148 + - -2.0e-06 + - - -1.232054 + - -0.921428 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index cafa277932..8f439fdf4b 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.043753110703311 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.462996 + - -0.55901 + - -0.234847 + - - 0.724048 + - 0.587036 + - 0.284684 + - - -0.680713 + - 0.601031 + - -0.298878 + - - -1.415603 + - -0.593821 + - 0.129997 + - - 2.346845 + - -0.675898 + - 0.244593 + - - 0.910252 + - -1.395837 + - -0.082206 + - - 1.238482 + - 1.506692 + - -0.007065 + - - 0.643417 + - 0.601805 + - 1.384919 + - - -0.602642 + - 0.572149 + - -1.387644 + - - -1.176099 + - 1.542443 + - -0.024485 + - - -1.701741 + - -0.510257 + - 1.098901 + - - -2.25361 + - -0.727469 + - -0.421097 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index aa30c92b65..b9d0cfb296 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 85.97613279641014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.839152 + - 0.15064 + - -0.000532 + - - -0.609837 + - -0.025647 + - -0.000117 + - - 1.686361 + - -0.519867 + - 0.000658 + - - -0.960437 + - -0.576681 + - -0.884879 + - - -1.123519 + - 0.940547 + - -0.001837 + - - -0.960318 + - -0.573466 + - 0.886686 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index a3125c3235..91729012d8 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 121.61799169624696 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.937451 + - 1.0e-06 + - -0.048499 + - - 0.497061 + - 0.0 + - -0.016833 + - - 0.572011 + - -1.2e-05 + - 1.096563 + - - 1.006236 + - -0.909016 + - -0.366325 + - - 1.006238 + - 0.909023 + - -0.366307 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 69b10d2d14..4c9f2f1e4c 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {4,D} 4 O u0 p2 c0 {3,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.9386618543126053 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.253007 + - -0.113896 + - 0.0 + - - 0.004568 + - 0.023755 + - 0.0 + - - -1.215398 + - 0.009475 + - 0.0 + - - 2.143221 + - 0.476716 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index f01542045e..cd85918fe0 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.587304581557117 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.287268 + - - 0.0 + - 0.0 + - 0.094947 + - - 0.0 + - 0.0 + - -1.182447 + - - 0.0 + - 0.0 + - 2.34823 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index e82cd172bf..c2d58c79d4 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.360499736586286 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.826983 + - 3.0e-06 + - 0.0 + - - 1.130132 + - 1.203257 + - 0.0 + - - -0.260116 + - 1.212371 + - 0.0 + - - -0.92624 + - -2.0e-06 + - 0.0 + - - -0.260112 + - -1.212373 + - 0.0 + - - 1.130136 + - -1.203255 + - 0.0 + - - -2.277291 + - -5.0e-06 + - 0.0 + - - 2.908655 + - 4.0e-06 + - 0.0 + - - 1.668111 + - 2.142179 + - 0.0 + - - -0.82495 + - 2.134301 + - 0.0 + - - -0.824942 + - -2.134306 + - 0.0 + - - 1.668119 + - -2.142174 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index b9e5ef3cdf..6859d93501 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.8007696931567043 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.214762 + - -0.176753 + - 0.0 + - - -0.251012 + - 0.509232 + - 0.0 + - - -1.109834 + - -0.310971 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index d10a522579..1e07cc958e 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.51212990180654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.19008 + - -0.223443 + - 0.0 + - - -0.10688 + - 0.548086 + - 0.0 + - - -1.189402 + - -0.339224 + - 5.0e-06 + - - 2.034127 + - 0.470125 + - -6.0e-06 + - - 1.263454 + - -0.855071 + - -0.88611 + - - 1.263459 + - -0.855064 + - 0.886114 + - - -0.205504 + - 1.175035 + - 0.889184 + - - -0.205508 + - 1.175029 + - -0.889188 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 17cd560088..67cfc4c9cd 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -163.82815351153747 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.7e-05 + - 2.7e-05 + - -0.339551 + - - 0.594095 + - -1.106495 + - 0.128215 + - - -1.255312 + - 0.038751 + - 0.128348 + - - 0.661204 + - 1.067762 + - 0.128308 + - - -8.1e-05 + - 6.6e-05 + - -1.429787 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index 0b28b5eb3c..8d0be8908e 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.97650072530271 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.099549 + - -0.12192 + - 0.0 + - - -0.124713 + - 0.402727 + - 0.0 + - - -1.142945 + - -0.164829 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index a20c642d1d..b56591621a 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.722856899974396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.698927 + - 0.187978 + - 0.0 + - - -0.592636 + - -0.029062 + - 0.0 + - - 1.116429 + - -0.855126 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index b0f3020b7f..f0011b998e 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 C u1 p1 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.787644197423205 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.764881 + - - 0.0 + - 0.0 + - -0.510582 + isotopes: + - 12 + - 19 + symbols: + - C + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 39f9d09b8e..64384cd829 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.03549568115549 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.713798 + - - 0.0 + - 0.0 + - -0.635178 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index bd610848e2..48f73f64d0 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 225.7351202020121 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.519333 + - - 0.0 + - 0.0 + - -0.667415 + - - 0.967967 + - 0.0 + - 1.08273 + - - -0.967967 + - 0.0 + - 1.08273 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index df46c8d997..b7c6a6983f 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.836695576996814 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.523808 + - - 0.0 + - 0.0 + - -0.675047 + - - 0.938751 + - 0.0 + - 1.111458 + - - -0.938751 + - 0.0 + - 1.111458 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 8bec71fe34..fa82eafda8 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -105.2525209045067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.31217 + - - -1.134641 + - 0.0 + - -0.209399 + - - 1.134641 + - 0.0 + - -0.209399 + - - 0.0 + - 0.0 + - 1.45378 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index 38cfb81847..14416ea0c9 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.50685955393111 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.13405 + - -0.400508 + - 0.000181 + - - -1.132386 + - 0.259359 + - 5.9e-05 + - - 1.117572 + - 0.089 + - 0.000397 + - - -0.099802 + - -1.497373 + - 0.000132 + - - 1.055757 + - 1.058953 + - 0.000436 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index b529ef6d80..2c90a22f87 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 O u0 p2 c0 {1,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.649785842053134 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.586996 + - 0.222799 + - 0.0 + - - -0.613274 + - -0.047361 + - 0.0 + - - 1.257625 + - -0.846032 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 4ad3f052bb..a5277872aa 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.25543968343231 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.686657 + - -0.425838 + - 0.0 + - - 1.589665 + - 0.330259 + - 0.0 + - - -1.024993 + - 0.076782 + - 0.0 + - - 0.748366 + - -1.519958 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 5eafbb2a66..c75d79ae76 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.89046170377081 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.09071 + - -0.194757 + - 0.0 + - - -0.130565 + - 0.377346 + - 0.0 + - - -1.126726 + - -0.247171 + - 0.0 + - - -0.015668 + - 1.466389 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index 8adc48d9a9..a17acce208 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u1 p0 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.072507888610346 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.558685 + - -0.173206 + - 0.0 + - - 1.361618 + - 0.614557 + - 0.0 + - - -0.591132 + - 0.052742 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index a00d5f9a2f..f3792b3413 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.004572930626445 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000106 + - -0.20952 + - -0.000382 + - - -1.163143 + - 0.161228 + - 0.000887 + - - 1.16394 + - 0.159315 + - -0.004247 + - - -0.000901 + - -1.37312 + - 0.003709 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index e0cdae593f..6da81f8e0f 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p1 c-1 {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.30647942150864 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.078695 + - -0.121807 + - 0.0 + - - -0.239918 + - 0.035347 + - 0.0 + - - -1.408498 + - -0.005416 + - 0.0 + - - 1.450895 + - 0.77539 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 9ebf2b45d2..81d677db21 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.5625800374443 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.095091 + - -1.2e-05 + - 0.0 + - - 0.757719 + - -2.0e-06 + - 0.0 + - - -0.12578 + - 1.175533 + - 0.0 + - - -1.400535 + - 0.736007 + - 0.0 + - - -1.400546 + - -0.735979 + - 0.0 + - - -0.125798 + - -1.175524 + - 0.0 + - - 2.659349 + - 0.924105 + - 0.0 + - - 2.659336 + - -0.924136 + - 0.0 + - - 0.218714 + - 2.197943 + - 0.0 + - - -2.290546 + - 1.347847 + - 0.0 + - - -2.290566 + - -1.347805 + - 0.0 + - - 0.218681 + - -2.197939 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index 1314eabc36..0207246f07 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.684630641357375 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000256 + - -1.157215 + - 0.0 + - - -1.094004 + - -0.347044 + - 0.0 + - - -0.716479 + - 0.954477 + - 0.0 + - - 0.716081 + - 0.954785 + - 0.0 + - - 1.094174 + - -0.346569 + - 0.0 + - - -2.048136 + - -0.842857 + - 0.0 + - - -1.369806 + - 1.810234 + - 0.0 + - - 1.369034 + - 1.810828 + - 0.0 + - - 2.048516 + - -0.841978 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index 41aa9ba021..f758aff90b 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.38459669738321 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.717727 + - -0.171661 + - 0.0 + - - 0.655452 + - 0.38832 + - 0.0 + - - -0.655456 + - -0.388322 + - 0.0 + - - -1.717731 + - 0.171659 + - 0.0 + - - 0.542564 + - 1.489241 + - 0.0 + - - -0.542568 + - -1.489243 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index 9c423c70ae..268fe4287b 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.033725956705283 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.708301 + - 0.074034 + - 0.097767 + - - -0.70829 + - 0.074149 + - -0.097678 + - - 1.144057 + - 0.319333 + - -0.781588 + - - 1.060089 + - -0.8339 + - 0.385601 + - - -1.060097 + - -0.833482 + - -0.386447 + - - -1.144042 + - 0.31855 + - 0.781929 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 0c7c60bc2b..5876296470 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.381655546546845 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.188309 + - 0.26946 + - 0.000701 + - - 0.85814 + - 0.696183 + - -0.001244 + - - -0.178723 + - -0.185163 + - -0.000351 + - - 0.167854 + - -1.482893 + - -0.000137 + - - -1.755391 + - 0.364479 + - 0.000209 + - - 2.670433 + - 0.596189 + - 0.830346 + - - 2.672839 + - 0.59689 + - -0.82723 + - - 0.611678 + - 1.674316 + - 0.000441 + - - -0.564565 + - -2.167409 + - 0.00022 + - - 1.140806 + - -1.743743 + - -0.000296 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index 4b958f1095..5537d9a2b5 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.773380891846095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.59364 + - -0.025989 + - 0.074469 + - - -0.738319 + - 0.152842 + - -0.026625 + - - 1.021576 + - -0.902659 + - -0.198608 + - - 1.1329 + - 0.794636 + - -0.155269 + - - -1.153442 + - -0.780226 + - 0.025811 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index dee2c494ed..e914483971 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p2 c-1 {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.12165495154027 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.111428 + - -0.132347 + - 0.0 + - - -0.11331 + - 0.021522 + - 0.0 + - - -1.238664 + - 0.003704 + - 0.0 + - - 1.585606 + - 0.768863 + - 0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index 7f13c83848..467af47013 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.958695676072463 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.042663 + - - 0.0 + - 0.0 + - -1.382231 + isotopes: + - 79 + - 1 + symbols: + - Br + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index cc9bcc5b00..976eb14ec9 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.07903309501692 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.072544 + - - 0.0 + - 0.0 + - -1.209496 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index 95bb7a61c8..0aa5e3704c 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c0 {1,T} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.72950529514153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.496585 + - - 0.0 + - 0.0 + - 0.649577 + - - 0.0 + - 0.0 + - -1.563334 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 19458a0e77..35bd2c25ee 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.95905883507794 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.092809 + - - 0.0 + - 0.0 + - -0.831707 + isotopes: + - 19 + - 1 + symbols: + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index 35760db2b0..c5d6f469aa 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p1 c-1 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.602692715699924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.73662 + - - 0.0 + - 0.0 + - -0.427428 + - - 0.0 + - 0.0 + - -1.424883 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index acf1a66976..957f0c3f83 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.565168028616412 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.714733 + - -0.122906 + - -0.043397 + - - 0.714733 + - 0.122906 + - -0.043397 + - - -1.025888 + - 0.642085 + - 0.461515 + - - 1.025888 + - -0.642085 + - 0.461515 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index 5077142228..95542f893d 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.51547322315267 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.103442 + - - -0.970202 + - 0.0 + - -0.824586 + - - 0.970202 + - 0.0 + - -0.824586 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index b753a3a0db..f6b01c4877 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 O u0 p3 c-1 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.5767938581017 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.113096 + - - 0.0 + - 0.0 + - -0.863634 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 09254e5250..9ca3228dcc 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.018891334317196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1126 + - -0.018727 + - 0.0 + - - -0.136125 + - 0.420071 + - 0.0 + - - -1.160741 + - -0.168148 + - 0.0 + - - 1.119165 + - -0.997928 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index fc2013b0d3..1a672465dd 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.397029857314008 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.109606 + - - 0.0 + - 0.0 + - -0.867125 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 49b2ee0164..ad2e32ac5e 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.061563894969915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.688203 + - -1.3e-05 + - -0.154716 + - - 0.724277 + - -2.0e-06 + - 0.1417 + - - -1.044446 + - -0.812867 + - 0.341971 + - - -1.044464 + - 0.812935 + - 0.341808 + - - 1.122893 + - -8.3e-05 + - -0.735317 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index 9d8a73bafd..9ac89660b0 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.4046152102721106 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.683835 + - -0.028831 + - 0.069507 + - - -0.668472 + - 0.12555 + - -0.026639 + - - 1.237116 + - 0.883789 + - -0.086247 + - - 1.119317 + - -0.996905 + - -0.141544 + - - -1.102139 + - -0.730928 + - 0.051587 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index 0b2df6bd84..f3a9cb575a 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.503374376640203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.706806 + - 0.225565 + - 0.0 + - - -0.545586 + - -0.15363 + - 0.0 + - - 1.251055 + - -0.746437 + - 0.0 + - - -1.114164 + - 0.632972 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index ec55c8c290..f05b868a6c 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 173.69585206534498 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.675384 + - -0.048336 + - 0.247693 + - - -0.644637 + - 0.148737 + - -0.036106 + - - 0.991973 + - -1.005906 + - 0.640363 + - - 1.210163 + - 0.859553 + - 0.477919 + - - -1.082239 + - -0.699744 + - -0.163869 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index a89454f687..8cf7b6551a 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c+1 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 150.15928118984212 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.099882 + - 0.105178 + - 0.0 + - - -0.113196 + - -0.012438 + - 0.0 + - - -1.235128 + - -0.011657 + - 0.0 + - - 1.685472 + - -0.69234 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index da67b2f708..92de20f2fa 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 O u0 p3 c-1 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.886256109892738 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.352851 + - - 0.0 + - 0.0 + - -1.480489 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index 35968290de..bad041591e 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.031489414219402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.446516 + - 0.119852 + - 0.0 + - - -0.390604 + - -0.004489 + - 0.0 + - - 1.735769 + - -0.803931 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index 3515bfbff5..3f45d50498 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.71283913976862 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.093952 + - 0.120603 + - 0.0 + - - -0.602672 + - -0.00896 + - 0.0 + - - 1.387532 + - -0.802416 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index dccbbd6c67..04eba56e8a 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.20963040963408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.697184 + - 0.122039 + - 0.0 + - - -0.725585 + - -0.015935 + - 0.0 + - - 0.934771 + - -0.821129 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 049675ad54..f6d70ebca3 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u0 p3 c-1 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.431883860257127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.718474 + - - 0.0 + - 0.0 + - -0.630503 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index d3b19ef9df..3c7cbe0f84 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u2 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 81.97228622420113 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.132099 + - - 0.0 + - 0.0 + - -0.90979 + isotopes: + - 14 + - 1 + symbols: + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index 8a42271855..87474bc7ce 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 67.12737881448324 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.63449 + - 0.121754 + - 0.0 + - - -0.582247 + - 0.094665 + - 0.0 + - - 1.415202 + - -0.650681 + - 0.0 + - - -1.118869 + - -0.780349 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index c7f1b24366..e075bc1c1d 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.2620043461529225 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.27065 + - -0.676542 + - -0.000251 + - - -1.0e-06 + - 0.123986 + - -5.0e-06 + - - -7.0e-06 + - 1.454134 + - -6.2e-05 + - - -1.270645 + - -0.676553 + - 0.000309 + - - 1.317751 + - -1.329302 + - -0.877392 + - - 1.318138 + - -1.329227 + - 0.876924 + - - 2.152479 + - -0.036553 + - -0.000473 + - - -0.923097 + - 2.020649 + - 0.000118 + - - 0.923079 + - 2.020658 + - -0.00029 + - - -2.152479 + - -0.036573 + - 0.000486 + - - -1.318131 + - -1.329305 + - -0.876817 + - - -1.317736 + - -1.329247 + - 0.8775 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index df7e37c951..242efa41c8 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.796341365890154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.153236 + - -0.112447 + - 0.0 + - - -0.048992 + - 0.021507 + - 0.0 + - - -1.212922 + - 0.007145 + - 0.0 + - - 1.829458 + - 0.630938 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index cbe273f272..74c81d6c3f 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {2,T} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.13964579647321 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.174981 + - - 0.0 + - 0.0 + - 0.019386 + - - 0.0 + - 0.0 + - -1.179098 + - - 0.0 + - 0.0 + - 2.235087 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index d89e30bc4f..94a9303448 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.629339885239244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.651493 + - -1.397261 + - -2.6e-05 + - - -0.513422 + - 0.098916 + - -1.5e-05 + - - -1.583519 + - 0.901911 + - -3.0e-05 + - - 0.828965 + - 0.678478 + - 1.4e-05 + - - 1.975081 + - -0.003593 + - 3.3e-05 + - - -1.699663 + - -1.692493 + - -5.6e-05 + - - -0.171186 + - -1.834992 + - -0.878704 + - - -0.171236 + - -1.834999 + - 0.878676 + - - -2.591152 + - 0.507047 + - -5.1e-05 + - - -1.477405 + - 1.979668 + - -2.1e-05 + - - 0.865702 + - 1.763835 + - 1.9e-05 + - - 2.003293 + - -1.085501 + - 2.9e-05 + - - 2.928993 + - 0.506389 + - 5.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index f72c7cf50e..a627c77028 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.218873386225927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.203018 + - - 0.0 + - 0.0 + - -0.10531 + - - 0.0 + - 0.0 + - -1.264685 + - - 0.937711 + - 0.0 + - 1.736512 + - - -0.937711 + - 0.0 + - 1.736512 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index f959ae7e83..462fe735cf 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.83197967492129 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.189587 + - -0.588795 + - 0.0 + - - 1.218843 + - 0.023595 + - 0.0 + - - 7.0e-06 + - 0.832396 + - 0.0 + - - -1.218846 + - 0.023623 + - 0.0 + - - -2.189581 + - -0.588783 + - 0.0 + - - 1.9e-05 + - 1.480458 + - -0.880441 + - - 1.9e-05 + - 1.480458 + - 0.880441 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index 59d422c745..ab6e6d113a 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {8,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.856963246306194 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.344446 + - 0.0 + - 0.982954 + - - 1.180354 + - 0.0 + - 0.304393 + - - 1.21017 + - 0.0 + - -1.079125 + - - 0.0 + - 0.0 + - -1.763068 + - - -1.21017 + - 0.0 + - -1.079125 + - - -1.180354 + - 0.0 + - 0.304393 + - - -2.344446 + - 0.0 + - 0.982954 + - - 0.0 + - 0.0 + - 1.027081 + - - 2.158814 + - 0.0 + - -1.596229 + - - 0.0 + - 0.0 + - -2.84469 + - - -2.158814 + - 0.0 + - -1.596229 + - - 0.0 + - 0.0 + - 2.107064 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index bb950921c1..bf626efd91 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.852824478293112 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.6e-05 + - 0.0 + - -5.0e-06 + - - -0.214651 + - -0.892465 + - -0.586395 + - - -0.532268 + - -0.052376 + - 0.948875 + - - 1.071133 + - 0.062367 + - 0.187433 + - - -0.324377 + - 0.882464 + - -0.54997 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 9743fa13e8..2c6feb6f57 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.404771299933927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.154548 + - -0.019548 + - -3.7e-05 + - - -0.665357 + - 0.087398 + - -0.000175 + - - 1.521288 + - -0.520864 + - 0.893187 + - - 1.52139 + - -0.521418 + - -0.892907 + - - 1.51782 + - 1.006723 + - -0.000334 + - - -0.908505 + - -1.233234 + - 0.00023 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index c675dcb754..5215783cfe 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.10273699352116 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 8.0e-06 + - -9.0e-06 + - -0.155325 + - - 0.34498 + - -0.955338 + - 0.299067 + - - -0.999778 + - 0.178886 + - 0.299159 + - - 0.654869 + - 0.77637 + - 0.299125 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index 7700585437..c3a5f7039c 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.965736945832948 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.584368 + - -0.030512 + - 0.0 + - - -0.665274 + - 0.153765 + - 0.0 + - - 1.244736 + - 0.837094 + - 0.0 + - - 1.073196 + - -1.010234 + - 0.0 + - - -1.171528 + - -0.733674 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index e3d3f84960..9ab80db425 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.50296269969441 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.664589 + - -0.020596 + - -9.0e-06 + - - -0.748797 + - 0.123364 + - -3.4e-05 + - - 1.027024 + - -0.54498 + - 0.891248 + - - 1.083368 + - 0.984767 + - -0.000193 + - - 1.027025 + - -0.545305 + - -0.891074 + - - -1.148314 + - -0.751885 + - 4.9e-05 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index 444f24c008..e601d2cf89 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.026910431114114 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.605197 + - 0.026382 + - 0.030726 + - - 0.754859 + - -0.026276 + - -0.030699 + - - -0.961134 + - -0.657623 + - -0.765274 + - - -1.013886 + - 1.018019 + - -0.20957 + - - -1.013723 + - -0.360613 + - 0.974901 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index a20386df7f..519ea24509 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.00565500210056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.570712 + - 3.0e-06 + - -0.014949 + - - 0.791698 + - -1.7e-05 + - -0.00628 + - - -1.0034 + - -0.908944 + - -0.456211 + - - -0.870443 + - 0.000413 + - 1.052005 + - - -1.003362 + - 0.90864 + - -0.456889 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 113b408779..f3e6c0fc44 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.021058373965161515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.158434 + - -0.62726 + - 0.095546 + - - 1.251082 + - 0.065835 + - -0.036692 + - - 0.069824 + - 0.932131 + - -0.207347 + - - -1.073632 + - 0.428953 + - 0.430069 + - - -1.557151 + - -0.781888 + - -0.135947 + - - -0.094431 + - 1.074069 + - -1.283975 + - - 0.283384 + - 1.905084 + - 0.236083 + - - -1.800061 + - -0.648719 + - -1.196582 + - - -2.460015 + - -1.040968 + - 0.411748 + - - -0.825895 + - -1.589591 + - -0.033524 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index ffe12e5f4f..dfa840ecf6 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.6141319273899715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.524019 + - 1.1e-05 + - -1.0e-05 + - - 0.433262 + - 2.1e-05 + - 3.8e-05 + - - -1.852817 + - 0.507301 + - -0.900158 + - - -1.852858 + - 0.525914 + - 0.889377 + - - -1.852812 + - -1.033185 + - 0.010728 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 0296bda556..d4a1ef7012 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.90176511820086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.634734 + - -3.0e-06 + - 3.3e-05 + - - -0.754496 + - -9.0e-06 + - -3.2e-05 + - - 0.98681 + - 0.894243 + - -0.516086 + - - 0.986732 + - -0.000108 + - 1.03256 + - - 0.986792 + - -0.894124 + - -0.516314 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index ba0ef0a899..151df721d8 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -78.93866665526087 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.362261 + - -0.404256 + - -0.000152 + - - 0.468347 + - 0.724657 + - -0.00053 + - - -0.836579 + - 0.43178 + - 0.000152 + - - -1.309309 + - -0.670061 + - 0.001033 + - - 1.199944 + - -1.014899 + - -0.887253 + - - 2.363264 + - 0.016353 + - -0.000821 + - - 1.200648 + - -1.013746 + - 0.887871 + - - -1.414699 + - 1.365304 + - -0.000223 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index f42e46f1c1..871b020ca4 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.5258944736271 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.127442 + - -0.226196 + - -0.020015 + - - -0.020362 + - 0.599585 + - 0.014297 + - - -1.16583 + - -0.289113 + - 0.090273 + - - 1.96706 + - 0.470919 + - -0.026622 + - - 1.150403 + - -0.844639 + - -0.922152 + - - 1.18242 + - -0.861315 + - 0.867349 + - - -1.610851 + - -0.075576 + - -0.742793 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index 598999a640..48733c87b6 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {5,S} 8 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.0517404824266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.466881 + - -1.247796 + - 0.000231 + - - -0.627479 + - -0.05389 + - 3.3e-05 + - - -1.638286 + - 0.584999 + - -6.6e-05 + - - 0.532953 + - 0.756197 + - -0.000119 + - - 1.756768 + - 0.006079 + - -8.0e-06 + - - 1.836139 + - -0.6121 + - 0.892617 + - - 1.836116 + - -0.612402 + - -0.892427 + - - 2.523445 + - 0.777231 + - -0.000149 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index b49ce7489c..8d26ee15bf 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.663398080838839 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.63577 + - -0.133671 + - -5.8e-05 + - - 0.361611 + - 0.516205 + - -0.000242 + - - -0.690633 + - -0.440243 + - 0.000242 + - - -1.734725 + - 0.07867 + - 3.0e-05 + - - 2.181493 + - 0.171883 + - -0.89252 + - - 1.499078 + - -1.215593 + - 0.000835 + - - 2.181898 + - 0.173308 + - 0.891662 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index 1f17521853..5dec831d51 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.009233583887045 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.986813 + - -0.725157 + - -0.136743 + - - 1.324737 + - 0.599174 + - 0.232858 + - - -0.104266 + - 0.71225 + - -0.263177 + - - -0.894169 + - -0.282522 + - 0.36183 + - - -2.234685 + - -0.27066 + - -0.06946 + - - 1.433295 + - -1.564327 + - 0.284163 + - - 2.02025 + - -0.855895 + - -1.221448 + - - 3.011271 + - -0.770522 + - 0.236592 + - - 1.325701 + - 0.729361 + - 1.318526 + - - 1.893245 + - 1.434893 + - -0.185915 + - - -0.512401 + - 1.707855 + - -0.036452 + - - -0.140413 + - 0.583172 + - -1.35609 + - - -2.757373 + - -1.06331 + - 0.464099 + - - -2.311085 + - -0.455582 + - -1.149197 + - - -2.72007 + - 0.689343 + - 0.151759 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index aef1258c40..68bcc0fb0b 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.2760576346828 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-06 + - 4.3e-05 + - 0.0 + - - -0.948255 + - -0.514658 + - 0.0 + - - 0.028329 + - 1.078617 + - 0.0 + - - 0.919936 + - -0.563719 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index 01f83264a3..bc27573dfd 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.40038481709831 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.596388 + - -0.016586 + - -1.3e-05 + - - -0.81433 + - 0.15062 + - -4.3e-05 + - - 1.085078 + - -0.548017 + - -0.883712 + - - 1.08995 + - 0.975674 + - -0.000139 + - - 1.08507 + - -0.547787 + - 0.883829 + - - -1.221328 + - -0.793123 + - 6.5e-05 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index 57a203b2d0..93cc75d592 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.442782564655154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.625655 + - -0.012675 + - 7.3e-05 + - - -0.801407 + - 0.154602 + - 0.000739 + - - 0.963975 + - -0.582833 + - -0.878507 + - - 1.126103 + - 0.955965 + - 0.001657 + - - 0.964447 + - -0.585958 + - 0.876432 + - - -1.214918 + - -0.78432 + - -0.000764 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 5098ac8279..2de4087363 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.191792563151449 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.706427 + - 2.0e-06 + - 0.018393 + - - 0.74935 + - 6.0e-06 + - -0.120918 + - - -1.115192 + - 0.878321 + - -0.483881 + - - -1.077093 + - -5.3e-05 + - 1.052817 + - - -1.115197 + - -0.878261 + - -0.483977 + - - 1.152641 + - 0.813621 + - 0.327736 + - - 1.152643 + - -0.813632 + - 0.327691 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index 23c48ee39a..3637ae6942 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.725491165634125 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.221235 + - 3.0e-06 + - 0.053967 + - - -0.758006 + - -8.0e-06 + - -0.361851 + - - 0.054215 + - -1.193044 + - 0.156331 + - - 1.525305 + - -0.777585 + - -0.028403 + - - 1.52533 + - 0.777574 + - -0.028236 + - - 0.054205 + - 1.193061 + - 0.156282 + - - -2.743286 + - 0.882142 + - -0.323384 + - - -2.311236 + - 1.5e-05 + - 1.143806 + - - -2.743295 + - -0.882139 + - -0.323366 + - - -0.701786 + - -3.8e-05 + - -1.457856 + - - -0.169928 + - -1.335015 + - 1.218714 + - - -0.191141 + - -2.127358 + - -0.35158 + - - 2.164125 + - -1.189301 + - 0.753426 + - - 1.909539 + - -1.15486 + - -0.977659 + - - 1.909825 + - 1.155055 + - -0.977303 + - - 2.163969 + - 1.189082 + - 0.75385 + - - -0.170054 + - 1.335159 + - 1.218622 + - - -0.191083 + - 2.127323 + - -0.351757 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index 0bff2ed779..230b7530ea 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -106.6266435100431 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.504141 + - - -1.105637 + - 0.0 + - -0.290859 + - - 1.105637 + - 0.0 + - -0.290859 + - - 0.0 + - -0.912251 + - 1.103106 + - - 0.0 + - 0.912251 + - 1.103106 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 36cb2ba68b..0c9606b8c9 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 94.41282553951451 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.107934 + - - -0.996267 + - 0.0 + - -0.304452 + - - 0.996267 + - 0.0 + - -0.304452 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index ad649c54c0..a2dd7c4651 100644 --- a/input/reference_sets/main/Methyleneamidogen anion.yml +++ b/input/reference_sets/main/Methyleneamidogen anion.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.347444518098136 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.535903 + - - 0.0 + - 0.0 + - -0.701669 + - - 0.935604 + - 0.0 + - 1.111163 + - - -0.935604 + - 0.0 + - 1.111163 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index 05d429c96d..17d587bd0b 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.69846550618577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.49827 + - - 0.0 + - 0.0 + - -0.739309 + - - 0.935595 + - 0.0 + - 1.073537 + - - -0.935595 + - 0.0 + - 1.073537 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 35d8da0a53..f9f692d1c1 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 144.34646530468376 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.146877 + - - 0.0 + - 0.0 + - -0.946911 + isotopes: + - 12 + - 1 + symbols: + - C + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index 4a435bbcf3..710b991d12 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 263.38735055578707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6e-05 + - 8.8e-05 + - 0.0 + - - 0.075632 + - 1.076381 + - 0.0 + - - -0.969897 + - -0.472544 + - 0.0 + - - 0.894326 + - -0.603504 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index aae16e791b..a6f42140c6 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.880135954307462 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.037818 + - -0.215347 + - -2.0e-06 + - - -0.059726 + - 0.614893 + - -5.0e-06 + - - -1.236925 + - -0.28298 + - 8.0e-06 + - - 1.059376 + - -0.876824 + - -0.888317 + - - 1.950702 + - 0.410991 + - -1.2e-05 + - - 1.059384 + - -0.876807 + - 0.888325 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index b278e02b78..e901cab7f7 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.240855357567317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.089765 + - -0.183509 + - -1.8e-05 + - - -0.160322 + - 0.543101 + - -7.6e-05 + - - -1.189205 + - -0.275803 + - 9.8e-05 + - - 1.142999 + - -0.799633 + - 0.8961 + - - 1.142748 + - -0.80021 + - -0.895751 + - - 1.868442 + - 0.576489 + - -0.000365 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 44a0c41fb7..5226207f24 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.07203362886966 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.770719 + - -0.296715 + - 0.178024 + - - -0.510633 + - 0.166036 + - -0.502544 + - - 1.090931 + - -0.532774 + - 0.050861 + - - 0.381052 + - 1.145403 + - 0.153142 + - - -1.622861 + - -0.367578 + - 1.255975 + - - -2.584139 + - 0.408637 + - -0.01746 + - - -2.078096 + - -1.276635 + - -0.188818 + - - -0.57477 + - 0.240024 + - -1.582807 + - - 0.873598 + - 1.893329 + - -0.455272 + - - 0.120057 + - 1.471504 + - 1.152896 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index 57d39d74db..a4c0a468a9 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -72.84093781942978 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.072038 + - 0.604 + - 0.0 + - - -8.0e-06 + - 2.0e-05 + - 0.0 + - - -1.059115 + - 0.62639 + - 0.0 + - - -0.012916 + - -1.230404 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index 1652c0f28f..258a8ffedf 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,S} {3,D} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.72085830342808 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.119256 + - 0.570625 + - 0.0 + - - -0.152715 + - -0.040062 + - 0.0 + - - -0.151924 + - -1.246972 + - 0.0 + - - -1.059991 + - 0.732045 + - 0.0 + - - 1.728413 + - -0.18802 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index 5db7ba4933..e75f719e13 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u1 p1 c0 {2,D} 2 O u0 p2 c0 {1,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.984221507488304 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.610516 + - - 0.0 + - 0.0 + - -0.534412 + isotopes: + - 14 + - 16 + symbols: + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index f6638e0db1..c6fc24ba1e 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u1 p0 c0 {1,T} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 111.59522220701085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.625682 + - - 0.0 + - 0.0 + - -0.536542 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 0fe033c576..9404542614 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.43539891301338 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.461146 + - - -1.068685 + - 0.0 + - -0.201972 + - - 1.068685 + - 0.0 + - -0.201972 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 733a75521e..d8521a3220 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.57299685541189 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.285216 + - -1.081408 + - 1.8e-05 + - - 1.718417 + - -1.0e-06 + - 3.0e-06 + - - 2.285217 + - 1.081405 + - -1.7e-05 + - - 0.243327 + - -1.0e-06 + - -1.0e-06 + - - -0.426362 + - -1.214708 + - 2.5e-05 + - - -1.81369 + - -1.206736 + - 2.6e-05 + - - -2.505919 + - 1.0e-06 + - 0.0 + - - -1.813689 + - 1.206737 + - -2.7e-05 + - - -0.426361 + - 1.214707 + - -2.7e-05 + - - 0.138271 + - -2.134359 + - 4.5e-05 + - - -2.354173 + - -2.143619 + - 4.7e-05 + - - -3.588039 + - 1.0e-06 + - 1.0e-06 + - - -2.35417 + - 2.143621 + - -4.6e-05 + - - 0.138273 + - 2.134358 + - -4.6e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index da472d2dc3..060444eaf2 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.658247923690256 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.320865 + - - -1.097641 + - 0.0 + - -0.140394 + - - 1.097641 + - 0.0 + - -0.140394 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 425771fb00..a9976fed8b 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.089136948979416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.320261 + - 0.000307 + - -0.003725 + - - 0.177321 + - -3.0e-06 + - -0.009387 + - - 0.732705 + - 1.083425 + - 0.002869 + - - 0.732087 + - -1.083751 + - 0.002796 + - - -1.659339 + - -0.902541 + - -0.499861 + - - -1.625706 + - -0.00251 + - 1.040987 + - - -1.659079 + - 0.905787 + - -0.495178 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index bf6095f7a9..e771b561d9 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p0 c+1 {1,D} {2,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 231.3907909827036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.11537 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.11537 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index 259cc22755..010c7af22e 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.772641868319733 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.613257 + - -1.065592 + - 0.0 + - - -0.001996 + - 4.7e-05 + - 0.0 + - - 0.613091 + - 1.065704 + - 0.0 + - - -1.232506 + - -0.000174 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index 0c5843c006..dada7ae845 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.495502822674817 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.087759 + - -0.060954 + - 0.0 + - - -0.813734 + - 0.522694 + - 0.0 + - - -1.556652 + - -0.326657 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index 13d9d60ec8..91cd788223 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.11003864424892 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.556082 + - 0.158286 + - 0.0 + - - -0.624396 + - -0.038361 + - 0.0 + - - 1.061886 + - -0.778747 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index 311276ae0d..9e767453c2 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p1 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.61296691818712 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.170765 + - -0.521542 + - 0.0 + - - -1.061372 + - 0.247766 + - 0.0 + - - 1.082823 + - 0.073024 + - 0.0 + - - 0.926312 + - 1.041517 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index d9f90ca3fe..cbcd89d73d 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p0 c+1 {1,D} {3,D} 3 N u0 p2 c-1 {2,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.36405341326013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.194251 + - - 0.0 + - 0.0 + - 0.073286 + - - 0.0 + - 0.0 + - -1.10934 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index d2f721968e..cbbaba2ad6 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.977828550450663 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.537373 + - -0.041778 + - 0.0 + - - 0.735245 + - 0.010709 + - 0.0 + - - -1.041668 + - 0.071219 + - -0.874494 + - - -1.041668 + - 0.071219 + - 0.874494 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index 5cf33d8dad..1be3930284 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.169101994129896 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.287427 + - -3.0e-06 + - 0.0 + - - -0.60301 + - 1.0e-06 + - 0.0 + - - -1.080148 + - 1.085014 + - 0.0 + - - -1.080153 + - -1.085011 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index a6a162fcf1..8cb96fb38f 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 S u0 p2 c0 {6,S} {8,S} 8 S u0 p2 c0 {1,S} {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.357680147569624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.220905 + - -0.821072 + - 0.497798 + - - 2.151011 + - 0.989838 + - -0.497799 + - - 0.821069 + - 2.220896 + - 0.497804 + - - -0.989835 + - 2.151004 + - -0.497803 + - - -2.220905 + - 0.821072 + - 0.497798 + - - -2.151011 + - -0.989838 + - -0.497799 + - - -0.821069 + - -2.220896 + - 0.497804 + - - 0.989835 + - -2.151004 + - -0.497803 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 2beeec20f5..8d2e095555 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.002135409134915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.34898 + - 0.0 + - 1.705739 + - - 0.694203 + - 0.0 + - 0.533728 + - - 1.395111 + - 0.0 + - -0.657431 + - - 0.694679 + - 0.0 + - -1.859045 + - - -0.694679 + - 0.0 + - -1.859045 + - - -1.395111 + - 0.0 + - -0.657431 + - - -0.694203 + - 0.0 + - 0.533728 + - - -1.34898 + - 0.0 + - 1.705739 + - - 2.476106 + - 0.0 + - -0.627409 + - - 1.239109 + - 0.0 + - -2.793341 + - - -1.239109 + - 0.0 + - -2.793341 + - - -2.476106 + - 0.0 + - -0.627409 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index b631d2b564..b855e50a06 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.435781510850683 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000488 + - -1.069108 + - -0.00317 + - - -1.03779 + - -0.062204 + - -0.001364 + - - -0.000555 + - 1.073888 + - 0.000659 + - - 1.037785 + - -0.061194 + - -0.00135 + - - -1.667111 + - -0.130885 + - -0.892439 + - - -1.667095 + - -0.134066 + - 0.889471 + - - -0.000866 + - 1.7016 + - 0.889273 + - - -0.000856 + - 1.704743 + - -0.885727 + - - 1.667147 + - -0.132444 + - 0.889494 + - - 1.667185 + - -0.129263 + - -0.892416 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index d75d03aca2..eb7dcd8de3 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.5646987769586245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.731335 + - -0.373124 + - -3.4e-05 + - - 5.0e-06 + - 0.853144 + - 2.0e-06 + - - -0.731383 + - -0.373089 + - 1.4e-05 + - - 1.267175 + - -0.592291 + - 0.918338 + - - 1.267115 + - -0.592272 + - -0.918446 + - - -1.267173 + - -0.592231 + - 0.918422 + - - -1.267234 + - -0.592213 + - -0.918362 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index a6e70638e9..8f08b3a945 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.26821363156117 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.253354 + - -0.122901 + - 0.0 + - - -0.023998 + - 0.040801 + - 0.0 + - - -1.194362 + - 0.00145 + - 0.0 + - - 2.124267 + - 0.500563 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index 11a0a6e06b..5f23f57233 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c+1 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 207.08880916461453 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.514216 + - - 0.0 + - 0.0 + - -0.587222 + - - 0.0 + - 0.0 + - 1.610586 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index d2106d9a5e..b448f1d452 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 146.92903895392544 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0e-06 + - -8.5e-05 + - -0.060444 + - - -0.035762 + - -0.946371 + - 0.196322 + - - 0.837335 + - 0.442087 + - 0.196505 + - - -0.801616 + - 0.50396 + - 0.196496 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index 3575aa7f84..87ebac386e 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.298828022027604 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.104711 + - 0.0 + - 0.26575 + - - 0.0 + - 0.0 + - -0.597571 + - - -1.104711 + - 0.0 + - 0.26575 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index 8f6f91689e..0a3bbac0dc 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p1 c+1 {1,S} {3,D} 3 O u0 p2 c0 {2,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.47913033267177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.076159 + - 0.0 + - 0.214284 + - - 0.0 + - 0.0 + - -0.428568 + - - -1.076159 + - 0.0 + - 0.214284 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index a1fe0f5533..42feb345c5 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7830827141201848 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.514742 + - -0.307348 + - -0.121834 + - - 0.488381 + - 0.651242 + - 0.02292 + - - -1.06099 + - -0.126026 + - -0.001104 + - - 1.679534 + - -0.576438 + - 0.798332 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 417d80c70d..629695925c 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p1 c0 {1,S} {3,D} 5 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.0512596803235152 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.293813 + - -0.47409 + - 2.0e-06 + - - 0.53244 + - 0.732557 + - 0.0 + - - -0.834198 + - 0.543975 + - -3.0e-06 + - - -1.177777 + - -0.58673 + - 0.0 + - - 0.582199 + - -1.15406 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index ba0bc1bda9..00fe60b178 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 73.47893203215467 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.17166 + - -0.751497 + - 0.0 + - - 1.195162 + - 0.646651 + - 0.0 + - - 9.4e-05 + - 1.363248 + - 0.0 + - - -1.195073 + - 0.646817 + - 0.0 + - - -1.171766 + - -0.751334 + - 0.0 + - - -0.000108 + - -1.545519 + - 0.0 + - - 2.148478 + - -1.246944 + - 0.0 + - - 2.144442 + - 1.184232 + - 0.0 + - - 0.00017 + - 2.4494 + - 0.0 + - - -2.144279 + - 1.18453 + - 0.0 + - - -2.148652 + - -1.246646 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index ee06a67451..8cf1e5831d 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.349765342357359 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.849388 + - 0.029071 + - 0.0 + - - 1.125965 + - 1.214669 + - 0.0 + - - -0.263681 + - 1.19309 + - 1.0e-06 + - - -0.936198 + - -0.025948 + - 1.0e-06 + - - -0.218808 + - -1.219155 + - 1.0e-06 + - - 1.167808 + - -1.184311 + - 0.0 + - - -2.299733 + - -0.110729 + - 2.0e-06 + - - 2.930726 + - 0.048908 + - -1.0e-06 + - - 1.641768 + - 2.166335 + - 0.0 + - - -0.825091 + - 2.121034 + - 1.0e-06 + - - -0.759336 + - -2.155999 + - 1.0e-06 + - - 1.720769 + - -2.114946 + - 0.0 + - - -2.677813 + - 0.775609 + - 5.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index 64f300839d..985d4b447f 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.740734556845027 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.821492 + - 4.0e-06 + - 0.0 + - - 1.09614 + - 1.196314 + - 0.0 + - - -0.286949 + - 1.208589 + - 0.0 + - - -1.077295 + - -2.0e-06 + - 0.0 + - - -0.286944 + - -1.208591 + - 0.0 + - - 1.096145 + - -1.19631 + - 0.0 + - - -2.341357 + - -5.0e-06 + - 0.0 + - - 2.905158 + - 6.0e-06 + - 0.0 + - - 1.632922 + - 2.142984 + - 0.0 + - - -0.830363 + - 2.148606 + - 0.0 + - - -0.830354 + - -2.14861 + - 0.0 + - - 1.632931 + - -2.142977 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 8c1dd416d6..9266ddc978 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -14,6 +14,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.96553457619342 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.776092 + - 4.0e-06 + - 0.0 + - - 1.081411 + - 1.220223 + - 0.0 + - - -0.289564 + - 1.235245 + - 0.0 + - - -1.04482 + - -3.0e-06 + - 0.0 + - - -0.289558 + - -1.235247 + - 0.0 + - - 1.081418 + - -1.220218 + - 0.0 + - - -2.295525 + - -7.0e-06 + - 0.0 + - - 2.858245 + - 7.0e-06 + - 0.0 + - - 1.637572 + - 2.149067 + - 0.0 + - - -0.85452 + - 2.157912 + - 0.0 + - - -0.854509 + - -2.157918 + - 0.0 + - - 1.637584 + - -2.149059 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 6132e93e79..73a602c3aa 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -13,6 +13,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 94.66141591689329 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.220813 + - -0.769346 + - 0.0 + - - 1.208832 + - 0.629455 + - 0.0 + - - 4.0e-06 + - 1.318089 + - 0.0 + - - -1.208827 + - 0.629462 + - 0.0 + - - -1.220817 + - -0.769339 + - 0.0 + - - -4.0e-06 + - -1.391664 + - 0.0 + - - 2.153566 + - -1.31875 + - 0.0 + - - 2.145709 + - 1.173147 + - 0.0 + - - 8.0e-06 + - 2.400299 + - 0.0 + - - -2.145701 + - 1.17316 + - 0.0 + - - -2.153573 + - -1.318736 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 3d6385a3e2..ef23619536 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {8,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.96673359589802 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.252115 + - 0.261202 + - -0.000385 + - - 1.351301 + - 1.323425 + - -0.000599 + - - -0.013053 + - 1.08561 + - -0.00035 + - - -0.514343 + - -0.222316 + - 0.000122 + - - 0.403602 + - -1.277536 + - 0.000333 + - - 1.772019 + - -1.041534 + - 8.3e-05 + - - -1.948396 + - -0.529915 + - 0.000402 + - - -2.961836 + - 0.334664 + - 0.000253 + - - 3.317583 + - 0.45083 + - -0.000581 + - - 1.717757 + - 2.342113 + - -0.000963 + - - -0.696278 + - 1.924303 + - -0.000522 + - - 0.033756 + - -2.295908 + - 0.000698 + - - 2.462217 + - -1.875417 + - 0.000254 + - - -2.18121 + - -1.590811 + - 0.000769 + - - -3.986252 + - -0.011725 + - 0.000492 + - - -2.815191 + - 1.407176 + - -0.00011 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 1696661c56..bbc09bb4b3 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 284.3032297596444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.265273 + - -0.819239 + - 0.0 + - - 1.209764 + - 0.611142 + - 0.0 + - - 0.000123 + - 1.291867 + - 0.0 + - - -1.209649 + - 0.61137 + - 0.0 + - - -1.26542 + - -0.818996 + - 0.0 + - - -0.000108 + - -1.188911 + - 0.0 + - - 2.179551 + - -1.393853 + - 0.0 + - - 2.168274 + - 1.117327 + - 0.0 + - - 0.000226 + - 2.373165 + - 0.0 + - - -2.168062 + - 1.117739 + - 0.0 + - - -2.179802 + - -1.393446 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index ccdb02123e..892139ac49 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.314754443982565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.498683 + - - 0.0 + - 0.0 + - 1.672047 + - - -1.453084 + - 0.0 + - -0.484233 + - - 1.453084 + - 0.0 + - -0.484233 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 1aa1d2d080..70d069b777 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.1844043827350645 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.376414 + - -0.060606 + - 0.308137 + - - 0.801982 + - 1.178501 + - -0.207124 + - - -0.656674 + - 1.28968 + - 0.226235 + - - -1.450475 + - 0.063877 + - -0.230536 + - - -0.767509 + - -1.22699 + - 0.22614 + - - 0.695322 + - -1.244427 + - -0.207167 + - - 2.365597 + - -0.104168 + - 0.100133 + - - 0.848527 + - 1.229835 + - -1.310267 + - - 1.380399 + - 2.018557 + - 0.182379 + - - -1.094701 + - 2.204374 + - -0.180821 + - - -0.692533 + - 1.364914 + - 1.316784 + - - -2.47522 + - 0.108998 + - 0.145531 + - - -1.5164 + - 0.066811 + - -1.324555 + - - -1.284236 + - -2.099619 + - -0.180968 + - - -0.809897 + - -1.298777 + - 1.316686 + - - 1.197589 + - -2.132074 + - 0.182422 + - - 0.737288 + - -1.299737 + - -1.310312 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 2f9e7be69e..b2f19c0f34 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 139.74105352423507 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.116956 + - -3.0e-06 + - -4.0e-06 + - - -0.203341 + - 0.0 + - -1.0e-06 + - - -1.483557 + - 3.0e-06 + - 2.0e-06 + - - 1.687311 + - 0.925316 + - -6.0e-06 + - - 1.687307 + - -0.925324 + - -6.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index 4d63309407..86f4a8f7d1 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.92989924715322 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.956828 + - -0.029372 + - 0.119684 + - - 0.676257 + - 0.746775 + - -0.15645 + - - -0.563804 + - -0.136189 + - -0.115109 + - - -1.730352 + - 0.520445 + - 0.143533 + - - -0.53017 + - -1.334251 + - -0.317936 + - - 2.047784 + - -0.869347 + - -0.566904 + - - 1.959047 + - -0.431534 + - 1.133556 + - - 2.828848 + - 0.615681 + - 0.004891 + - - 0.71257 + - 1.191288 + - -1.156791 + - - 0.562515 + - 1.57791 + - 0.544927 + - - -2.590533 + - -0.000724 + - 0.1199 + - - -1.763661 + - 1.511898 + - 0.29543 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index a2fba6e07b..e2c95f1428 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.366624230994795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.271079 + - -0.260173 + - -6.3e-05 + - - 0.0 + - 0.585075 + - -2.6e-05 + - - -1.271079 + - -0.260174 + - 7.9e-05 + - - 1.312667 + - -0.905189 + - -0.881387 + - - 1.312786 + - -0.905086 + - 0.881331 + - - 2.167758 + - 0.362508 + - -0.000159 + - - 4.9e-05 + - 1.242647 + - 0.874445 + - - -4.9e-05 + - 1.242576 + - -0.874552 + - - -2.167757 + - 0.362507 + - 0.000122 + - - -1.312784 + - -0.905161 + - -0.88126 + - - -1.312668 + - -0.905115 + - 0.881457 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 3b4dc7927e..587208fdcd 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.486312873899085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.229236 + - -0.161555 + - -4.0e-06 + - - -0.134626 + - 0.452453 + - -1.4e-05 + - - -1.276837 + - -0.222494 + - 1.2e-05 + - - 1.176453 + - -1.25112 + - 6.3e-05 + - - 1.801353 + - 0.154453 + - 0.877173 + - - 1.801314 + - 0.154345 + - -0.877247 + - - -0.168343 + - 1.539023 + - -4.6e-05 + - - -2.234703 + - 0.281569 + - 0.0 + - - -1.294089 + - -1.306873 + - 4.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index bf78b7a262..de5d0199a7 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.37059764406565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.435901 + - -0.50371 + - 0.0 + - - 0.539854 + - 0.724892 + - -0.000228 + - - -0.933888 + - 0.422159 + - 0.000308 + - - -1.410725 + - -0.68291 + - 0.000859 + - - 1.248518 + - -1.121533 + - 0.878232 + - - 1.248011 + - -1.122227 + - -0.877636 + - - 2.487052 + - -0.21405 + - -0.000417 + - - 0.730454 + - 1.367628 + - -0.869084 + - - 0.730949 + - 1.368313 + - 0.868012 + - - -1.592219 + - 1.317816 + - 0.000158 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 255598e720..6ad0215934 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.5098753454683 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.22379 + - -0.240308 + - -0.032118 + - - -0.082518 + - 0.551243 + - 0.033986 + - - -1.298222 + - -0.298798 + - -0.022403 + - - 1.284008 + - -0.959202 + - 0.788142 + - - 2.09061 + - 0.419031 + - 0.036606 + - - 1.295038 + - -0.797212 + - -0.968339 + - - -0.088636 + - 1.148577 + - 0.960742 + - - -0.111352 + - 1.293144 + - -0.772721 + - - -2.266504 + - 0.127931 + - -0.245871 + - - -1.260856 + - -1.338511 + - 0.27568 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index 6e7382105e..50272630f4 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.000637511073352 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.503673 + - 0.099809 + - 0.147741 + - - -0.150308 + - -0.041466 + - -0.485177 + - - 1.040094 + - 0.614685 + - 0.056403 + - - 0.828035 + - -0.7873 + - 0.248924 + - - -1.40913 + - 0.332927 + - 1.208852 + - - -2.072691 + - -0.826845 + - 0.048878 + - - -2.07077 + - 0.897966 + - -0.337131 + - - -0.151477 + - -0.267237 + - -1.549825 + - - 0.948464 + - 1.221915 + - 0.952594 + - - 1.866418 + - 0.872724 + - -0.599135 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index a63349f34b..9dd2c6fd41 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.95383220565934 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.235234 + - -0.000111 + - 0.000116 + - - -0.218862 + - -5.4e-05 + - 3.8e-05 + - - -1.418375 + - -8.0e-06 + - -2.5e-05 + - - 1.624979 + - -0.099887 + - 1.015148 + - - 1.6251 + - 0.928779 + - -0.420974 + - - 1.62504 + - -0.829271 + - -0.593763 + - - -2.48029 + - 3.5e-05 + - -8.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index c16f8546f6..4f501e5005 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 131.47075552160354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.265796 + - -0.027027 + - -0.038186 + - - 0.0 + - 1.0e-06 + - -0.038186 + - - -1.265796 + - 0.027028 + - -0.038186 + - - 2.327401 + - -0.049695 + - -0.038186 + - - -2.327401 + - 0.049696 + - -0.038186 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index 61821687e2..e9616654fa 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.71070190862074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.13939 + - 0.719724 + - 0.0 + - - 0.000248 + - 1.411899 + - 0.0 + - - -1.139152 + - 0.720133 + - 0.0 + - - -1.193403 + - -0.669014 + - 0.0 + - - -0.000255 + - -1.378273 + - 0.0 + - - 1.193142 + - -0.669443 + - 0.0 + - - 2.054134 + - 1.303144 + - 0.0 + - - -2.053686 + - 1.303884 + - 0.0 + - - -2.148561 + - -1.177162 + - 0.0 + - - -0.000451 + - -2.460809 + - 0.0 + - - 2.148122 + - -1.177924 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 59addaf027..671f3a8a7b 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.383195629486925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.00193 + - -1.169816 + - -0.345178 + - - -1.159182 + - -0.447783 + - 0.172594 + - - -0.777561 + - 1.023078 + - -0.057396 + - - 0.774329 + - 1.025587 + - -0.05737 + - - 1.1607 + - -0.444036 + - 0.172605 + - - 0.003507 + - -2.14617 + - -0.077585 + - - -2.067582 + - -0.740958 + - -0.355442 + - - -1.320187 + - -0.62634 + - 1.248423 + - - -1.15807 + - 1.367474 + - -1.018551 + - - -1.196293 + - 1.670072 + - 0.71301 + - - 1.19094 + - 1.673916 + - 0.713064 + - - 1.153755 + - 1.371233 + - -1.018505 + - - 1.322277 + - -0.622084 + - 1.248433 + - - 2.070046 + - -0.734268 + - -0.35543 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index f0a439d085..c73ddd515c 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.97151045327666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.285358 + - -0.579838 + - 0.619007 + - - -1.607835 + - 0.167413 + - -0.519862 + - - -0.087235 + - 1.031457 + - -0.01506 + - - 1.079095 + - -0.316306 + - -0.083118 + - - 2.475816 + - 0.079189 + - 0.33145 + - - 0.782118 + - -1.433283 + - -0.425867 + - - -3.200553 + - -1.056612 + - 0.259865 + - - -2.549217 + - 0.095935 + - 1.43332 + - - -1.630321 + - -1.356928 + - 1.010646 + - - -1.32675 + - -0.5106 + - -1.324506 + - - -2.252378 + - 0.944514 + - -0.93128 + - - 2.566121 + - 1.145932 + - 0.529519 + - - 3.169837 + - -0.210319 + - -0.458392 + - - 2.740269 + - -0.478887 + - 1.231295 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index 5ab077e64b..5a58236c71 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.67294097828397 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.614687 + - -1.280239 + - 0.760099 + - - 1.317574 + - -0.174847 + - -0.244775 + - - 2.51174 + - 0.743446 + - -0.479923 + - - -0.101911 + - 0.85386 + - 0.299731 + - - -1.469103 + - -0.193067 + - -0.158153 + - - -1.338616 + - -1.26208 + - -0.701089 + - - -2.814679 + - 0.390921 + - 0.201489 + - - 0.750364 + - -1.928035 + - 0.8949 + - - 2.445433 + - -1.892609 + - 0.399623 + - - 1.895489 + - -0.861187 + - 1.728174 + - - 0.99203 + - -0.618782 + - -1.185613 + - - 2.815935 + - 1.243026 + - 0.442299 + - - 3.360139 + - 0.153947 + - -0.833655 + - - 2.29032 + - 1.507221 + - -1.225555 + - - -3.289511 + - -0.262546 + - 0.935442 + - - -2.737643 + - 1.396717 + - 0.611004 + - - -3.440466 + - 0.402082 + - -0.691618 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index dd4b04df3f..218dae725c 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -176.5666272190128 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.683709 + - -0.203749 + - 0.480794 + - - -1.533609 + - -0.079338 + - -0.215593 + - - -1.248904 + - -0.796236 + - -1.138899 + - - -0.699126 + - 1.070046 + - 0.291996 + - - 0.698466 + - 1.067872 + - -0.300805 + - - 1.533319 + - -0.077101 + - 0.216071 + - - 1.249061 + - -0.786292 + - 1.145447 + - - 2.683196 + - -0.207138 + - -0.479651 + - - -3.170734 + - -0.949283 + - 0.095887 + - - -1.223639 + - 1.993183 + - 0.032619 + - - -0.6694 + - 1.019343 + - 1.380248 + - - 1.222679 + - 1.99323 + - -0.048826 + - - 0.668786 + - 1.008419 + - -1.38861 + - - 3.170495 + - -0.949327 + - -0.08867 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index f9e5559b9a..81888ed53e 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.86455758280313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.959289 + - -0.205581 + - 8.6e-05 + - - 1.871719 + - 0.165779 + - 8.7e-05 + - - 0.481728 + - 0.603292 + - 8.8e-05 + - - -0.481726 + - -0.603287 + - 8.0e-05 + - - -1.871717 + - -0.165775 + - 8.3e-05 + - - -2.959286 + - 0.205586 + - 8.6e-05 + - - 0.303948 + - 1.225545 + - -0.878487 + - - 0.303946 + - 1.225535 + - 0.87867 + - - -0.303945 + - -1.225541 + - 0.878655 + - - -0.303945 + - -1.22553 + - -0.878502 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 7c7eed70e9..9af420fd47 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.66337512651929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.081476 + - - 0.0 + - 0.0 + - -1.265847 + isotopes: + - 32 + - 1 + symbols: + - S + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index c62b816dee..4ae6dcf427 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 F u0 p3 c0 {1,S} 7 F u0 p3 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -281.52132439532915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.550161 + - -1.238602 + - 0.808984 + - - -1.450217 + - 0.622124 + - -0.033735 + - - 0.292379 + - 0.755048 + - 1.35487 + - - 1.450217 + - -0.622124 + - 0.033735 + - - -0.292379 + - -0.755048 + - -1.35487 + - - 0.550161 + - 1.238602 + - -0.808984 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index 68faec9811..4855519632 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.458996544133186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.238673 + - 0.0 + - 0.36444 + - - 0.0 + - 0.0 + - -0.367077 + - - -1.238673 + - 0.0 + - 0.36444 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 0367923b25..112fd27fab 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.940928703140868 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.49836 + - - 0.0 + - 0.0 + - -0.991556 + isotopes: + - 32 + - 16 + symbols: + - S + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index b638594594..fc0bdeb9f7 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,D} 4 O u0 p2 c0 {1,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -81.52206473120852 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.0e-05 + - - 0.0 + - 0.0 + - -1.426635 + - - -1.235494 + - 0.0 + - 0.713294 + - - 1.235494 + - 0.0 + - 0.713294 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index 54a79a7e62..b8a47dde22 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -155.65288573973882 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.044746 + - -0.666431 + - 0.834911 + - - -1.0e-06 + - 7.0e-06 + - -0.168178 + - - -0.634027 + - 1.083429 + - -0.835013 + - - 1.044756 + - 0.666359 + - 0.834955 + - - 0.634019 + - -1.083357 + - -0.835114 + - - -1.686715 + - 0.003671 + - 1.117064 + - - 1.686728 + - -0.003767 + - 1.117043 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 5f301576db..5d51c373f9 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 O u0 p2 c0 {3,D} 5 O u0 p2 c0 {3,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -76.44140822777098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-06 + - -1.185072 + - -1.249931 + - - -1.0e-06 + - -0.50743 + - -1.0e-06 + - - -1.570997 + - 0.801998 + - 1.0e-06 + - - 1.570999 + - 0.801994 + - 2.0e-06 + - - -2.0e-06 + - -1.185077 + - 1.249926 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index 3737e99049..2e1e7ea5da 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 Cl u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.650827240619915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-06 + - 4.6e-05 + - 3.3e-05 + - - 0.616856 + - -1.207045 + - 1.152782 + - - -1.374431 + - 0.865851 + - 0.726477 + - - 1.291289 + - 1.159891 + - -0.392044 + - - -0.533752 + - -0.818431 + - -1.487116 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index fb4be92ca3..c733797346 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 C u0 p0 c0 {1,S} {2,S} {6,D} 6 C u0 p0 c0 {3,S} {4,S} {5,D} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -157.08122917534047 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.660447 + - 3.0e-06 + - 0.0 + - - -0.660425 + - 1.4e-05 + - 0.0 + - - -1.386718 + - -1.100954 + - 0.0 + - - -1.386701 + - 1.100994 + - 0.0 + - - 1.386723 + - -1.100976 + - 0.0 + - - 1.38674 + - 1.100972 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 39a42a9b18..8bea66f7a7 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -218.3937593274009 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.0e-06 + - -2.0e-06 + - -4.0e-06 + - - -0.163929 + - 0.27497 + - -1.286815 + - - -0.930301 + - 0.626056 + - 0.707783 + - - -0.106116 + - -1.308127 + - 0.189489 + - - 1.200358 + - 0.407101 + - 0.389558 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 09de9a05f0..3291ad4147 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.42636537962809934 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.266612 + - -0.128063 + - 0.220329 + - - -0.881647 + - -0.226838 + - -0.398122 + - - -0.033856 + - -1.379543 + - 0.137374 + - - 1.423457 + - -1.058428 + - -0.177459 + - - 1.664089 + - 0.375556 + - 0.293097 + - - 0.118178 + - 1.297132 + - -0.076481 + - - -2.843024 + - -1.03088 + - 0.000398 + - - -2.196971 + - -0.014234 + - 1.303215 + - - -2.820368 + - 0.72483 + - -0.174315 + - - -0.976314 + - -0.323136 + - -1.481995 + - - -0.171389 + - -1.453259 + - 1.220413 + - - -0.352164 + - -2.328394 + - -0.301369 + - - 2.113314 + - -1.752454 + - 0.307523 + - - 1.590373 + - -1.124664 + - -1.255411 + - - 2.49702 + - 0.85176 + - -0.221287 + - - 1.853081 + - 0.411805 + - 1.366248 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index bbabe59524..4fa47307db 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.90823659363014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.180873 + - -0.765729 + - 0.203026 + - - 1.252042 + - 0.695971 + - -0.222324 + - - -0.003357 + - 1.442678 + - 0.233171 + - - -1.255291 + - 0.690143 + - -0.222267 + - - -1.177309 + - -0.771211 + - 0.20308 + - - 0.003237 + - -1.399012 + - -0.276878 + - - 2.017133 + - -1.33898 + - -0.197656 + - - 1.214014 + - -0.836967 + - 1.301326 + - - 2.153283 + - 1.15485 + - 0.193046 + - - 1.334895 + - 0.741626 + - -1.312207 + - - -0.005744 + - 2.465494 + - -0.14949 + - - -0.003499 + - 1.514412 + - 1.326628 + - - -2.158638 + - 1.144826 + - 0.193144 + - - -1.338406 + - 0.735412 + - -1.312147 + - - -2.010912 + - -1.348344 + - -0.197565 + - - -1.210068 + - -0.842603 + - 1.301381 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index 19265ec02b..5d074cfa89 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.04189657968382922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.709311 + - 2.7e-05 + - -0.164453 + - - 0.980039 + - 1.277556 + - 0.256082 + - - -0.423001 + - 1.37449 + - -0.333147 + - - -1.501264 + - -2.1e-05 + - 0.182123 + - - -0.422961 + - -1.374497 + - -0.333156 + - - 0.980077 + - -1.277526 + - 0.256074 + - - 2.716602 + - 4.0e-05 + - 0.258441 + - - 1.830538 + - 3.2e-05 + - -1.253939 + - - 0.9122 + - 1.320207 + - 1.346606 + - - 1.558785 + - 2.149409 + - -0.064894 + - - -0.379497 + - 1.399261 + - -1.425466 + - - -0.928228 + - 2.282354 + - -0.002704 + - - -0.928161 + - -2.282378 + - -0.002718 + - - -0.379456 + - -1.39926 + - -1.425475 + - - 0.912239 + - -1.320185 + - 1.346598 + - - 1.558848 + - -2.14936 + - -0.064908 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index ec4dcb6706..63ae3644e5 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.8950757250166004 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.470942 + - 0.194489 + - 0.049801 + - - -1.013264 + - 0.007495 + - -0.355352 + - - -0.123982 + - 1.17101 + - 0.089212 + - - 1.609081 + - 0.569445 + - 0.031363 + - - 1.116324 + - -1.199141 + - -0.106302 + - - -0.369517 + - -1.250654 + - 0.2312 + - - -2.566333 + - 0.249899 + - 1.137136 + - - -2.885133 + - 1.113085 + - -0.370115 + - - -3.085322 + - -0.637923 + - -0.298852 + - - -0.953138 + - -0.06221 + - -1.446888 + - - -0.223804 + - 2.038683 + - -0.561485 + - - -0.368246 + - 1.473525 + - 1.109155 + - - 1.303532 + - -1.542266 + - -1.124016 + - - 1.723866 + - -1.791076 + - 0.575911 + - - -0.504828 + - -1.249438 + - 1.316855 + - - -0.832209 + - -2.160401 + - -0.158724 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index acbea99df3..0e92e597f8 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.959146676855212 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.003307 + - -1.249319 + - -0.005185 + - - -1.167058 + - -0.426232 + - 0.127654 + - - -0.729408 + - 0.993488 + - -0.225698 + - - 0.733389 + - 0.988831 + - 0.22721 + - - 1.164328 + - -0.431052 + - -0.133655 + - - -1.532021 + - -0.481219 + - 1.160111 + - - -1.945433 + - -0.813458 + - -0.532492 + - - -1.333703 + - 1.754969 + - 0.266836 + - - -0.791163 + - 1.154244 + - -1.304358 + - - 1.341283 + - 1.750043 + - -0.261294 + - - 0.795888 + - 1.143585 + - 1.306705 + - - 1.940845 + - -0.825445 + - 0.524435 + - - 1.529058 + - -0.482298 + - -1.166386 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 3f8a9b7195..56c2602efd 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.992408799970917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.27532 + - -0.713113 + - 0.273811 + - - 1.275357 + - 0.713107 + - -0.273776 + - - -0.0567 + - 1.33771 + - 0.13518 + - - -1.312938 + - 1.6e-05 + - -0.000101 + - - -0.056706 + - -1.337695 + - -0.135272 + - - 1.35002 + - -0.687492 + - 1.36386 + - - 2.116701 + - -1.29816 + - -0.103612 + - - 2.11671 + - 1.298141 + - 0.103727 + - - 1.350159 + - 0.687485 + - -1.363818 + - - -0.026078 + - 1.694945 + - 1.164816 + - - -0.348012 + - 2.164161 + - -0.510656 + - - -0.348091 + - -2.164146 + - 0.510533 + - - -0.025993 + - -1.694926 + - -1.164907 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index e687725658..e9be6e38c6 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.36764465588193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.413504 + - -0.211751 + - 0.370524 + - - 1.154909 + - 0.437157 + - 0.049101 + - - 1.302903 + - 1.660278 + - -0.730929 + - - 8.0e-06 + - -0.301313 + - -7.9e-05 + - - 5.0e-06 + - -1.972799 + - -0.000174 + - - -1.154895 + - 0.437168 + - -0.049175 + - - -2.413484 + - -0.21171 + - -0.370684 + - - -1.302909 + - 1.660141 + - 0.731084 + - - 3.11668 + - 0.553109 + - 0.704781 + - - 2.835119 + - -0.731761 + - -0.495916 + - - 2.264202 + - -0.941505 + - 1.160471 + - - 2.074812 + - 1.513269 + - -1.492569 + - - 1.599129 + - 2.505948 + - -0.104555 + - - 0.37218 + - 1.901966 + - -1.234043 + - - -2.835089 + - -0.73185 + - 0.495683 + - - -3.116669 + - 0.55319 + - -0.704828 + - - -2.264177 + - -0.941348 + - -1.160738 + - - -0.372173 + - 1.901788 + - 1.234193 + - - -2.07477 + - 1.51296 + - 1.49274 + - - -1.599209 + - 2.505906 + - 0.104872 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index 8ad151867a..05cc676822 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.83922920156459 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.099632 + - -0.042434 + - 0.0 + - - -0.339563 + - 0.127467 + - -1.148261 + - - -1.327377 + - -0.149576 + - 0.0 + - - -0.339563 + - 0.127467 + - 1.148261 + - - -0.404413 + - 1.140265 + - -1.544636 + - - -0.339603 + - -0.585237 + - -1.96975 + - - -1.628598 + - -1.19679 + - 0.0 + - - -2.227351 + - 0.467679 + - 0.0 + - - -0.404413 + - 1.140265 + - 1.544636 + - - -0.339603 + - -0.585237 + - 1.96975 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 4eb566fcd1..743de519ba 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.98605229637548 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.802691 + - -0.739546 + - -4.5e-05 + - - 0.802904 + - 0.739363 + - -2.3e-05 + - - -0.862362 + - 0.000149 + - 0.00013 + - - 1.07974 + - -1.251781 + - 0.912328 + - - 1.07956 + - -1.251753 + - -0.912489 + - - 1.079922 + - 1.251517 + - -0.912451 + - - 1.080101 + - 1.25149 + - 0.912366 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index bc1ba1ab75..04318328a3 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.884739709264574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.232751 + - -1.102103 + - 0.001107 + - - 0.273837 + - 0.059493 + - 0.014549 + - - -1.36477 + - -0.118805 + - 0.058514 + - - 0.867891 + - 1.26612 + - -0.020744 + - - 1.956797 + - -1.011816 + - 0.815757 + - - 1.789977 + - -1.115784 + - -0.939951 + - - 0.692891 + - -2.036786 + - 0.10438 + - - 0.295665 + - 2.09403 + - -0.023246 + - - 1.868827 + - 1.365591 + - -0.04657 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index a9b3fe2e51..472abe460c 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.60630416353559 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.191555 + - 1.0e-06 + - 0.0 + - - -0.003225 + - 1.234848 + - 0.0 + - - -1.263894 + - 0.711126 + - 0.0 + - - -1.263893 + - -0.711129 + - 0.0 + - - -0.003223 + - -1.234848 + - 0.0 + - - 0.287475 + - 2.272257 + - 0.0 + - - -2.159264 + - 1.315606 + - 0.0 + - - -2.159262 + - -1.31561 + - 0.0 + - - 0.28748 + - -2.272256 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 5afeae6a12..db28c22921 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.7964299436477074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.047473 + - -1.144468 + - 0.055187 + - - -0.313059 + - 0.0 + - 1.0e-06 + - - -1.047491 + - 1.144457 + - -0.055197 + - - 1.349158 + - 1.4e-05 + - 3.0e-06 + - - -2.000718 + - -1.150416 + - -0.271887 + - - -0.52964 + - -2.000897 + - -0.039362 + - - -2.000739 + - 1.150391 + - 0.271868 + - - -0.529673 + - 2.000895 + - 0.039352 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index f757e7b20c..39432d15aa 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.043735087755856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.896793 + - 0.004418 + - 0.000124 + - - 1.190601 + - 1.203006 + - 1.3e-05 + - - -0.197258 + - 1.194942 + - -0.000148 + - - -0.909556 + - -0.006129 + - -0.000173 + - - -0.189774 + - -1.19909 + - -0.000116 + - - 1.201207 + - -1.197075 + - 4.4e-05 + - - -2.414379 + - -0.002957 + - 0.000122 + - - 2.97907 + - 0.009088 + - 0.000206 + - - 1.723192 + - 2.145684 + - -3.0e-06 + - - -0.738837 + - 2.133949 + - -0.000293 + - - -0.724261 + - -2.14163 + - -0.000232 + - - 1.739848 + - -2.136271 + - 5.1e-05 + - - -2.80806 + - 0.516731 + - -0.876577 + - - -2.812609 + - -1.017476 + - -0.004542 + - - -2.807633 + - 0.50831 + - 0.881993 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 483ec225b8..29310ca70a 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 Cl u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.73343840322209 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.5e-05 + - 0.000101 + - -0.259211 + - - 0.084793 + - -1.687923 + - 0.034502 + - - -1.504274 + - 0.770668 + - 0.034618 + - - 1.419453 + - 0.917525 + - 0.034605 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index c1c4a515c2..eb17a215c1 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 F u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -111.71662165239067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-06 + - -1.2e-05 + - 0.325196 + - - 1.10017 + - -0.614168 + - -0.07213 + - - -0.018156 + - 1.25986 + - -0.072109 + - - -1.081998 + - -0.645687 + - -0.072104 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index 53b50f1403..4e3028c5a1 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.5090123808455354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.737543 + - 1.172848 + - -0.064625 + - - 3.0e-06 + - 9.3e-05 + - 0.364655 + - - -1.384378 + - 0.052263 + - -0.064756 + - - 0.647014 + - -1.225035 + - -0.064429 + - - 0.259738 + - 2.073784 + - 0.323416 + - - 1.756317 + - 1.132815 + - 0.324035 + - - 0.794889 + - 1.263335 + - -1.164936 + - - -1.925738 + - -0.811776 + - 0.323722 + - - -1.491372 + - 0.056059 + - -1.165078 + - - -1.859071 + - 0.954803 + - 0.323358 + - - 0.697125 + - -1.319936 + - -1.164735 + - - 0.1028 + - -2.087316 + - 0.323973 + - - 1.666007 + - -1.261711 + - 0.323972 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index 09910a09ad..a2698411a2 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.461500532568385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.95465 + - -0.814727 + - -0.382925 + - - -0.734037 + - 0.018929 + - -0.670351 + - - 0.586279 + - -0.213506 + - -0.034431 + - - -0.253528 + - 1.342323 + - 0.510045 + - - 0.743096 + - -1.293452 + - 1.011239 + - - 1.814609 + - -0.01721 + - -0.89489 + - - -2.857187 + - -0.275531 + - -0.672955 + - - -2.038898 + - -1.062585 + - 0.672973 + - - -1.919733 + - -1.74524 + - -0.958024 + - - -0.676499 + - 0.360629 + - -1.699731 + - - 1.614027 + - -1.087984 + - 1.635183 + - - 0.900706 + - -2.262159 + - 0.52612 + - - -0.124624 + - -1.367058 + - 1.661265 + - - 1.659381 + - 0.771219 + - -1.629857 + - - 2.677288 + - 0.251046 + - -0.283003 + - - 2.052809 + - -0.946566 + - -1.422275 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index b3bd1c2860..069a46aac1 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.25946788540628 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.145944 + - -0.240478 + - 0.115741 + - - 1.0e-06 + - 0.598838 + - 1.0e-05 + - - -1.145937 + - -0.240479 + - -0.115747 + - - 1.321714 + - -0.472615 + - -0.811354 + - - -1.321706 + - -0.472647 + - 0.811341 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index 0d8875d49c..dd2b050beb 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u1 p2 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.751890092473714 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.167705 + - -0.120148 + - -9.0e-06 + - - -0.182794 + - 0.54233 + - 8.0e-06 + - - -1.121768 + - -0.281357 + - -5.0e-06 + - - 0.891742 + - -1.055944 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index a707e9f137..07d0004238 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 O u0 p2 c0 {4,D} 6 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.19090820435509 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.176548 + - -0.170051 + - 0.0 + - - -0.101043 + - 0.349823 + - 0.0 + - - -1.224757 + - -0.227212 + - 0.0 + - - 2.034348 + - 0.494673 + - 0.0 + - - 1.350812 + - -1.242831 + - 0.0 + - - -0.105168 + - 1.478727 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index d31100c62d..a0678198c7 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.406225952222483 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.162628 + - -0.170464 + - 0.0 + - - -0.13512 + - 0.405295 + - 0.0 + - - -1.168512 + - -0.265501 + - 0.0 + - - 2.049496 + - 0.449525 + - 0.0 + - - 1.265155 + - -1.247692 + - 0.0 + - - -0.190984 + - 1.508487 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index a907c3d161..eb2e61e660 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.97485628356863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.57256 + - -0.02903 + - 0.0 + - - -0.759915 + - 0.196494 + - 0.0 + - - 1.296718 + - 0.79991 + - 0.0 + - - 1.082998 + - -1.01467 + - 0.0 + - - -1.277373 + - -0.796494 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index ad92a0bd31..8b78d2ab4f 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.2343429772231 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.096597 + - -0.31504 + - 0.0 + - - 1.078284 + - 0.523819 + - 0.0 + - - -0.73858 + - -0.036215 + - 0.0 + - - 1.967041 + - -1.388385 + - 0.0 + - - 3.107355 + - 0.074142 + - 0.0 + - - 1.174067 + - 1.599298 + - 0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index a64176b226..70d42562db 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.518606233301815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.645781 + - -0.276953 + - 0.000109 + - - 0.579047 + - 0.501458 + - 8.4e-05 + - - -1.049209 + - -0.105334 + - -0.000239 + - - 1.572887 + - -1.355592 + - -7.2e-05 + - - 2.631363 + - 0.169453 + - 0.000314 + - - 0.620168 + - 1.581145 + - 0.000259 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index ab7f58ad46..b2ef83e497 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.196676761468528 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.159705 + - 0.205942 + - 0.199564 + - - -0.933626 + - 0.217143 + - -0.297461 + - - -0.039173 + - -0.783735 + - -0.026129 + - - 1.289913 + - -0.47896 + - 0.013669 + - - 1.834864 + - 0.725901 + - 0.132293 + - - -2.865051 + - 0.968199 + - -0.095666 + - - -2.482496 + - -0.561911 + - 0.888894 + - - -0.569489 + - 0.97435 + - -0.983552 + - - 1.878365 + - -1.384418 + - -0.050323 + - - 2.910837 + - 0.81388 + - 0.142838 + - - 1.25298 + - 1.629564 + - 0.239921 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index d18518db8e..f600bc5ba9 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.48502894931604 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.174321 + - -0.200197 + - 0.0 + - - 0.019781 + - 0.434228 + - 0.0 + - - -1.158182 + - -0.220116 + - 0.0 + - - 1.227243 + - -1.279886 + - 0.0 + - - 2.09193 + - 0.369037 + - 0.0 + - - -0.117813 + - 1.507714 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index b7f77f9afc..a85a5f8777 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 73.65715296678808 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.584154 + - -0.029932 + - 0.0 + - - -0.705657 + - 0.143446 + - 0.0 + - - 1.281803 + - 0.80314 + - 0.0 + - - 1.031687 + - -1.026225 + - 0.0 + - - -1.602527 + - -0.455735 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index bead556885..ee768ea34d 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 103.63625890622266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.81981 + - -8.0e-06 + - 0.0 + - - -0.471033 + - 4.0e-06 + - 0.0 + - - -1.022249 + - 0.937307 + - 0.0 + - - -1.022267 + - -0.937288 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 0d935b3dc5..a70a440b2f 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.57102838397266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.116215 + - - -0.765011 + - 0.0 + - -0.468234 + - - 0.765011 + - 0.0 + - -0.468234 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index 9af4ff257e..b91565d40e 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.97279891839599 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.662352 + - 0.0 + - 0.960639 + - - -1.650299 + - 0.0 + - -0.448114 + - - 0.662352 + - 0.0 + - 0.960639 + - - 1.650299 + - 0.0 + - -0.448114 + - - -1.211791 + - 0.0 + - 1.890523 + - - 1.211791 + - 0.0 + - 1.890523 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 48aef21920..aa50ee37a1 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.577871335776175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.662577 + - -1.301142 + - -0.056454 + - - -0.662689 + - -1.301091 + - 0.056396 + - - -1.491288 + - -0.047714 + - 0.107685 + - - -0.693391 + - 1.185919 + - -0.320915 + - - 0.69348 + - 1.185846 + - 0.320972 + - - 1.491276 + - -0.047828 + - -0.107696 + - - 1.192362 + - -2.246558 + - -0.112634 + - - -1.192549 + - -2.246466 + - 0.112544 + - - -2.374293 + - -0.166112 + - -0.527529 + - - -1.878319 + - 0.090261 + - 1.125224 + - - -1.238473 + - 2.096563 + - -0.063111 + - - -0.582133 + - 1.180572 + - -1.410056 + - - 0.582223 + - 1.180448 + - 1.410112 + - - 1.238635 + - 2.09646 + - 0.063217 + - - 1.878303 + - 0.090165 + - -1.125234 + - - 2.374281 + - -0.166325 + - 0.5275 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index cfb87dd1db..76f2af0b19 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.30791864854355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.082605 + - -0.030757 + - 0.061666 + - - -0.890252 + - -0.003296 + - -0.008414 + - - -0.130152 + - -1.131918 + - 0.037114 + - - 1.266786 + - -0.819544 + - -0.129688 + - - 1.399603 + - 0.6662 + - 0.216374 + - - 0.022185 + - 1.203353 + - -0.164033 + - - 1.832498 + - -1.478755 + - 0.525118 + - - 1.542077 + - -1.025665 + - -1.16702 + - - 2.221851 + - 1.140916 + - -0.316275 + - - 1.572442 + - 0.788151 + - 1.286566 + - - -0.023029 + - 1.519122 + - -1.209768 + - - -0.33843 + - 2.027773 + - 0.446207 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 6f5d9fc71d..c2bd2314a3 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.14824190203161 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.944766 + - 1.106487 + - -0.097173 + - - -8.9e-05 + - -6.6e-05 + - 0.372148 + - - 1.430636 + - 0.264795 + - -0.096954 + - - -0.485992 + - -1.371531 + - -0.097006 + - - -1.962679 + - 0.93853 + - 0.261078 + - - -0.619125 + - 2.085464 + - 0.260968 + - - -0.978768 + - 1.146222 + - -1.189779 + - - -0.00016 + - -1.5e-05 + - 1.468331 + - - 2.115599 + - -0.506705 + - 0.261256 + - - 1.794064 + - 1.23031 + - 0.261377 + - - 1.482226 + - 0.27442 + - -1.18955 + - - -1.496568 + - -1.579062 + - 0.261275 + - - 0.168538 + - -2.169001 + - 0.261227 + - - -0.503529 + - -1.420942 + - -1.1896 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index c03b01d9d0..70f5e9e58b 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.1566629973469 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.266139 + - 0.678108 + - 0.10262 + - - 0.0 + - -0.060121 + - -0.346689 + - - 1.266209 + - 0.677986 + - 0.102583 + - - -7.2e-05 + - -1.478253 + - 0.10244 + - - -1.285378 + - 1.695926 + - -0.291875 + - - -2.16543 + - 0.164707 + - -0.24314 + - - -1.309867 + - 0.735939 + - 1.192722 + - - -3.5e-05 + - -0.053255 + - -1.45099 + - - 1.285517 + - 1.695818 + - -0.291873 + - - 1.309992 + - 0.735781 + - 1.192685 + - - 2.165443 + - 0.164525 + - -0.243236 + - - -0.926954 + - -2.027196 + - 0.204742 + - - 0.926791 + - -2.027084 + - 0.20549 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index cac4d27c94..21de6a8439 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.89618294574182 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.086785 + - 0.045475 + - 0.112999 + - - 0.752932 + - 0.675258 + - -0.280157 + - - -0.481511 + - -0.001754 + - 0.329043 + - - -1.74435 + - 0.797989 + - 0.007896 + - - -0.633669 + - -1.452456 + - -0.130746 + - - 2.199179 + - 0.013597 + - 1.199833 + - - 2.923912 + - 0.618566 + - -0.289763 + - - 2.180649 + - -0.975552 + - -0.259729 + - - 0.753793 + - 1.727442 + - 0.020962 + - - 0.652253 + - 0.672129 + - -1.371638 + - - -0.351817 + - -0.004831 + - 1.418596 + - - -1.663859 + - 1.827513 + - 0.363287 + - - -2.626428 + - 0.350023 + - 0.4702 + - - -1.916291 + - 0.831022 + - -1.071783 + - - -0.731381 + - -1.502077 + - -1.219308 + - - -1.526423 + - -1.907406 + - 0.303215 + - - 0.221423 + - -2.065322 + - 0.156201 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index cea7b84371..80d3721298 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.67991687355972 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.291029 + - -0.198503 + - -0.006679 + - - 0.0 + - 0.535624 + - -0.026048 + - - -1.291029 + - -0.198503 + - -0.006677 + - - 1.307297 + - -1.000608 + - -0.753477 + - - 2.140603 + - 0.458934 + - -0.195741 + - - 1.46997 + - -0.687417 + - 0.964274 + - - 0.0 + - 1.604305 + - 0.146854 + - - -1.469972 + - -0.687411 + - 0.964279 + - - -2.140603 + - 0.458933 + - -0.195742 + - - -1.307297 + - -1.000612 + - -0.75347 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index 6d628bfb8e..4db1582122 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.4200043877276 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.520031 + - -1.025706 + - 0.030804 + - - 1.222984 + - -0.262953 + - 0.005029 + - - 0.003525 + - -0.944198 + - 0.021654 + - - -1.215235 + - -0.274882 + - 0.000792 + - - -2.517173 + - -1.029568 + - 0.018323 + - - -1.20578 + - 1.121713 + - -0.037929 + - - -0.006258 + - 1.815195 + - -0.055181 + - - 1.203353 + - 1.127363 + - -0.033925 + - - 2.592733 + - -1.710042 + - -0.817771 + - - 2.605779 + - -1.627559 + - 0.938795 + - - 3.376044 + - -0.352141 + - -0.006743 + - - 0.007456 + - -2.028739 + - 0.051664 + - - -3.12235 + - -0.751602 + - 0.884471 + - - -2.351149 + - -2.106106 + - 0.0563 + - - -3.110782 + - -0.812083 + - -0.872845 + - - -2.144309 + - 1.663248 + - -0.054745 + - - -0.009033 + - 2.897602 + - -0.085497 + - - 2.137093 + - 1.676337 + - -0.047772 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index 2c21e1ed15..7daa7f3dbc 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.75302193849852 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.952861 + - -0.120135 + - -7.0e-06 + - - 0.564934 + - 0.513748 + - -2.2e-05 + - - -0.564934 + - -0.513751 + - 1.4e-05 + - - -1.952861 + - 0.120133 + - 6.0e-06 + - - 2.096844 + - -0.74996 + - -0.881371 + - - 2.739479 + - 0.636701 + - -4.3e-05 + - - 2.096857 + - -0.74989 + - 0.881406 + - - 0.458089 + - 1.16378 + - 0.874851 + - - 0.458083 + - 1.163727 + - -0.874933 + - - -0.458092 + - -1.163779 + - -0.874862 + - - -0.458081 + - -1.163732 + - 0.874922 + - - -2.096846 + - 0.749944 + - 0.881381 + - - -2.73948 + - -0.636704 + - 2.8e-05 + - - -2.096856 + - 0.749902 + - -0.881397 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index 09fa872c42..365d36b972 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.096268143540495 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.881693 + - -0.134313 + - 0.012616 + - - 0.50687 + - 0.522714 + - -0.054561 + - - -0.641441 + - -0.486495 + - 0.022142 + - - -1.990207 + - 0.131256 + - -0.007314 + - - 2.007473 + - -0.689428 + - 0.945491 + - - 2.021741 + - -0.838408 + - -0.811285 + - - 2.681063 + - 0.606561 + - -0.044291 + - - 0.401371 + - 1.242364 + - 0.763455 + - - 0.414752 + - 1.096747 + - -0.981041 + - - -0.54591 + - -1.216059 + - -0.791365 + - - -0.519814 + - -1.080504 + - 0.94439 + - - -2.865526 + - -0.449961 + - -0.262765 + - - -2.141469 + - 1.143962 + - 0.343207 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index 41bc2eb8bf..1fb8550a6e 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -24,6 +24,135 @@ adjacency_list: | 22 H u0 p0 c0 {7,S} 23 H u0 p0 c0 {7,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.82783915914036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.82394 + - -0.353165 + - 3.9e-05 + - - 2.554085 + - 0.493022 + - -0.000115 + - - 1.276535 + - -0.342805 + - 3.4e-05 + - - 0.0 + - 0.493427 + - -8.1e-05 + - - -1.276534 + - -0.342805 + - 1.9e-05 + - - -2.554085 + - 0.493021 + - -5.8e-05 + - - -3.823938 + - -0.353167 + - 2.2e-05 + - - 3.866064 + - -0.997699 + - 0.881509 + - - 3.866047 + - -0.998044 + - -0.881179 + - - 4.720769 + - 0.269192 + - -9.2e-05 + - - 2.55248 + - 1.151674 + - 0.874613 + - - 2.552482 + - 1.151358 + - -0.875081 + - - 1.277318 + - -1.002643 + - -0.875074 + - - 1.27734 + - -1.002366 + - 0.87535 + - - 5.0e-06 + - 1.152757 + - -0.875405 + - - -5.0e-06 + - 1.152982 + - 0.875073 + - - -1.27732 + - -1.002413 + - 0.8753 + - - -1.277335 + - -1.002597 + - -0.875124 + - - -2.552479 + - 1.151596 + - 0.874727 + - - -2.552482 + - 1.151433 + - -0.874967 + - - -3.866058 + - -0.997951 + - -0.881264 + - - -3.86605 + - -0.997795 + - 0.881424 + - - -4.720768 + - 0.26919 + - -2.9e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index 7460f2a8a8..5cc2d2d134 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.460067931284964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.207563 + - -0.208836 + - -4.0e-06 + - - 1.88266 + - 0.548255 + - -3.3e-05 + - - 0.665414 + - -0.37324 + - -1.3e-05 + - - -0.665416 + - 0.37323 + - -1.4e-05 + - - -1.882662 + - -0.548265 + - -2.7e-05 + - - -3.207564 + - 0.208825 + - -6.0e-06 + - - 4.059546 + - 0.473623 + - -4.0e-05 + - - 3.293844 + - -0.849163 + - -0.881323 + - - 3.293853 + - -0.84908 + - 0.881374 + - - 1.835915 + - 1.20506 + - -0.874892 + - - 1.835906 + - 1.20511 + - 0.874789 + - - 0.711525 + - -1.031333 + - -0.875252 + - - 0.711535 + - -1.031312 + - 0.875241 + - - -0.711528 + - 1.03132 + - -0.875255 + - - -0.711535 + - 1.031305 + - 0.875238 + - - -1.835908 + - -1.205113 + - 0.8748 + - - -1.835915 + - -1.205078 + - -0.874881 + - - -3.293847 + - 0.84914 + - -0.881333 + - - -3.293853 + - 0.849081 + - 0.881363 + - - -4.059548 + - -0.473635 + - -3.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index 7daa0f648d..c7c1f2d229 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -27,6 +27,150 @@ adjacency_list: | 25 H u0 p0 c0 {8,S} 26 H u0 p0 c0 {8,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.192904997156 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.475369 + - -0.256971 + - -5.0e-06 + - - 3.173997 + - 0.539889 + - -3.9e-05 + - - 1.929411 + - -0.344274 + - -1.4e-05 + - - 0.621788 + - 0.442378 + - -2.2e-05 + - - -0.621789 + - -0.442389 + - -2.8e-05 + - - -1.929412 + - 0.344262 + - -1.4e-05 + - - -3.173998 + - -0.539901 + - -4.0e-05 + - - -4.475371 + - 0.256958 + - -1.3e-05 + - - 5.347676 + - 0.399319 + - -4.1e-05 + - - 4.542187 + - -0.899636 + - -0.881316 + - - 4.542194 + - -0.899549 + - 0.881369 + - - 3.147161 + - 1.197811 + - -0.874907 + - - 3.147153 + - 1.197873 + - 0.874782 + - - 1.955506 + - -1.00345 + - 0.875215 + - - 1.955496 + - -1.003486 + - -0.875216 + - - 0.596438 + - 1.101346 + - -0.875221 + - - 0.596429 + - 1.101347 + - 0.875174 + - - -0.596438 + - -1.101347 + - -0.875234 + - - -0.596432 + - -1.101368 + - 0.875161 + - - -1.9555 + - 1.003477 + - -0.875214 + - - -1.955506 + - 1.003435 + - 0.875217 + - - -3.147157 + - -1.197881 + - 0.874784 + - - -3.147159 + - -1.197827 + - -0.874905 + - - -4.54219 + - 0.899614 + - -0.881331 + - - -4.542195 + - 0.899546 + - 0.881355 + - - -5.347677 + - -0.399332 + - -4.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index 515c581541..fd057e3b91 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.09874032264985 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.547397 + - -0.324512 + - 1.4e-05 + - - 1.277523 + - 0.521697 + - -2.4e-05 + - - 0.0 + - -0.313949 + - 9.0e-06 + - - -1.277523 + - 0.521696 + - -4.2e-05 + - - -2.547396 + - -0.324513 + - 9.0e-06 + - - 3.444167 + - 0.297915 + - -7.0e-06 + - - 2.589548 + - -0.969234 + - -0.881303 + - - 2.589542 + - -0.969164 + - 0.881384 + - - 1.275984 + - 1.180138 + - -0.874931 + - - 1.27598 + - 1.180211 + - 0.874829 + - - -6.0e-06 + - -0.973842 + - 0.875304 + - - 6.0e-06 + - -0.97393 + - -0.875219 + - - -1.275982 + - 1.180227 + - 0.874798 + - - -1.275981 + - 1.180121 + - -0.874962 + - - -2.589538 + - -0.969262 + - -0.881289 + - - -2.589551 + - -0.969137 + - 0.881397 + - - -3.444167 + - 0.297914 + - -4.2e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index 5c359a737c..b240f5ed32 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -22,6 +22,125 @@ adjacency_list: | 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {6,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.556064169667255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.718721 + - 0.000201 + - -0.241544 + - - -2.227636 + - -0.000316 + - -0.561818 + - - -1.350644 + - 0.00091 + - 0.69757 + - - 0.120652 + - 0.000401 + - 0.380164 + - - 0.814298 + - -1.197136 + - 0.206698 + - - 2.161245 + - -1.201012 + - -0.134076 + - - 2.840064 + - -0.000646 + - -0.307897 + - - 2.161533 + - 1.200245 + - -0.136592 + - - 0.814585 + - 1.197406 + - 0.204188 + - - -4.321148 + - -0.000697 + - -1.151647 + - - -3.996005 + - -0.880673 + - 0.342649 + - - -3.995797 + - 0.882382 + - 0.340772 + - - -1.975005 + - 0.87325 + - -1.16954 + - - -1.975214 + - -0.875226 + - -1.167692 + - - -1.596864 + - 0.878802 + - 1.301743 + - - -1.597072 + - -0.875646 + - 1.303595 + - - 0.292357 + - -2.137141 + - 0.344227 + - - 2.682236 + - -2.141736 + - -0.260157 + - - 3.890108 + - -0.001047 + - -0.570246 + - - 2.68275 + - 2.140577 + - -0.264644 + - - 0.292869 + - 2.137821 + - 0.339746 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index df6c6a27c7..bce1701e72 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.3165777539286 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.700439 + - -1.053407 + - 0.0 + - - -1.455157 + - 0.133897 + - 0.0 + - - -0.620716 + - 1.231792 + - 0.0 + - - 0.620704 + - 1.23179 + - 0.0 + - - 1.455155 + - 0.133902 + - 0.0 + - - 0.700445 + - -1.053407 + - 0.0 + - - -1.224935 + - -2.001536 + - 0.0 + - - -2.535533 + - 0.135289 + - 0.0 + - - 2.535531 + - 0.135306 + - 0.0 + - - 1.224947 + - -2.001532 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index feede506df..84bad52c7d 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.532837100087047 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.932337 + - -0.166513 + - -0.058033 + - - 0.565512 + - 0.505986 + - 0.055215 + - - -0.577352 + - -0.445056 + - 0.043432 + - - -1.977892 + - 0.039713 + - -0.050575 + - - 2.014457 + - -0.726889 + - -0.991428 + - - 2.090662 + - -0.866899 + - 0.765112 + - - 2.739767 + - 0.567047 + - -0.032144 + - - 0.441096 + - 1.236558 + - -0.755382 + - - 0.537776 + - 1.110683 + - 0.97794 + - - -0.39282 + - -1.480113 + - 0.307313 + - - -2.682616 + - -0.773798 + - -0.227592 + - - -2.29847 + - 0.549456 + - 0.871901 + - - -2.095321 + - 0.773892 + - -0.855583 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index 6972539df8..9a38aa616a 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} calculated_data: + LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.243416053686472 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.954469 + - -0.078408 + - 4.2e-05 + - - 0.534704 + - 0.393874 + - 6.8e-05 + - - -0.534704 + - -0.393881 + - -2.7e-05 + - - -1.95447 + - 0.078401 + - 1.4e-05 + - - 2.011487 + - -1.16801 + - -0.000106 + - - 2.49425 + - 0.290141 + - 0.877465 + - - 2.494302 + - 0.290385 + - -0.877246 + - - 0.386573 + - 1.471982 + - 0.000177 + - - -0.386574 + - -1.47199 + - -0.000143 + - - -2.494281 + - -0.290203 + - -0.877367 + - - -2.494273 + - -0.290339 + - 0.877344 + - - -2.011488 + - 1.168003 + - 0.0001 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: From dba9295a99baa5cdb2caba6647d0dd1ae0b3df9a Mon Sep 17 00:00:00 2001 From: Mark Payne Date: Wed, 27 May 2020 14:05:26 -0400 Subject: [PATCH 31/75] Add DLPNO-CCSD(T)/def2-TZVP//wB97X-D/def2-TZVP calculations NormalPNO --- input/reference_sets/main/(E)-Diazene.yml | 34 +++++ .../main/(Methylamino)methyl.yml | 59 +++++++ .../main/(Methylthio)cyclopentane.yml | 109 +++++++++++++ .../main/(Methylthio)ethane.yml | 74 +++++++++ .../reference_sets/main/(R)-(-)-2-Butanol.yml | 89 +++++++++++ input/reference_sets/main/(Z)-2-Pentene.yml | 89 +++++++++++ .../main/1-(Methylthio)butane.yml | 104 +++++++++++++ input/reference_sets/main/1-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/1-Butene.yml | 74 +++++++++ input/reference_sets/main/1-Butyne.yml | 64 ++++++++ input/reference_sets/main/1-Hydroxyethyl.yml | 54 +++++++ .../main/1-Methyl-1H-Pyrrole.yml | 79 ++++++++++ .../main/1-Methylcyclopentene.yml | 94 ++++++++++++ input/reference_sets/main/1-Methylethenyl.yml | 54 +++++++ input/reference_sets/main/1-Pentanethiol.yml | 104 +++++++++++++ input/reference_sets/main/1-Pentanol.yml | 104 +++++++++++++ input/reference_sets/main/1-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/1-Propanol.yml | 74 +++++++++ input/reference_sets/main/1-Propenyl.yml | 54 +++++++ .../reference_sets/main/1-Propynyl anion.yml | 44 ++++++ input/reference_sets/main/1-Propynyl.yml | 44 ++++++ .../reference_sets/main/11-Dichloroethane.yml | 54 +++++++ .../reference_sets/main/11-Dichloroethene.yml | 44 ++++++ .../reference_sets/main/11-Difluoroethane.yml | 54 +++++++ .../reference_sets/main/11-Difluoroethene.yml | 44 ++++++ .../main/11-Dimethoxyethane.yml | 94 ++++++++++++ .../main/111-Trichloroethane.yml | 54 +++++++ input/reference_sets/main/12-Butadiene.yml | 64 ++++++++ .../reference_sets/main/12-Butanediamine.yml | 104 +++++++++++++ .../reference_sets/main/12-Diaminopropane.yml | 89 +++++++++++ .../reference_sets/main/12-Dichloroethane.yml | 54 +++++++ .../main/12-Difluoroacetylene.yml | 34 +++++ .../reference_sets/main/12-Difluoroethane.yml | 54 +++++++ .../main/12-Dimethoxyethane.yml | 94 ++++++++++++ .../reference_sets/main/12-Ethanedithiol.yml | 64 ++++++++ .../main/12-Propadienyl anion.yml | 44 ++++++ .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 64 ++++++++ input/reference_sets/main/13-Butadiyne.yml | 44 ++++++ .../main/13-Dithiane-2-thione.yml | 64 ++++++++ .../reference_sets/main/13-Propanedithiol.yml | 79 ++++++++++ input/reference_sets/main/135-Triazine.yml | 59 +++++++ .../reference_sets/main/14-Butanedithiol.yml | 94 ++++++++++++ .../main/14-Difluorobenzene.yml | 74 +++++++++ input/reference_sets/main/14-Dioxane.yml | 84 ++++++++++ input/reference_sets/main/15-Hexadiene.yml | 94 ++++++++++++ input/reference_sets/main/1H-124-Triazole.yml | 54 +++++++ input/reference_sets/main/1H-Imidazole.yml | 59 +++++++ input/reference_sets/main/1H-Pyrazole.yml | 59 +++++++ .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Bromoethanol.yml | 59 +++++++ input/reference_sets/main/2-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/2-Butyne.yml | 64 ++++++++ .../reference_sets/main/2-Butynedinitrile.yml | 44 ++++++ input/reference_sets/main/2-Chlorobutane.yml | 84 ++++++++++ input/reference_sets/main/2-Chloroethanol.yml | 59 +++++++ input/reference_sets/main/2-Hydroxyethyl.yml | 54 +++++++ .../reference_sets/main/2-Methoxypropane.yml | 89 +++++++++++ .../main/2-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-1-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-1-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 104 +++++++++++++ .../main/2-Methyl-2-(methylthio)propane.yml | 104 +++++++++++++ .../main/2-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-2-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-2-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-2H-tetrazole.yml | 64 ++++++++ .../main/2-Methylpropanamide.yml | 89 +++++++++++ input/reference_sets/main/2-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/2-Propanol.yml | 74 +++++++++ input/reference_sets/main/2-Propynyl.yml | 44 ++++++ .../main/22-Dimethyl-1-propanethiol.yml | 104 +++++++++++++ .../main/23-Dihydrothiophene.yml | 69 +++++++++ .../reference_sets/main/23-Dimethylbutane.yml | 114 ++++++++++++++ .../main/25-Dihydrothiophene.yml | 69 +++++++++ .../main/3-Ethylsulphinyl-1-propene.yml | 99 ++++++++++++ .../main/3-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanone.yml | 94 ++++++++++++ .../main/3-Methylenepentane.yml | 104 +++++++++++++ .../reference_sets/main/3-Methylisoxazole.yml | 69 +++++++++ .../main/34-Dihydro-2H-pyran.yml | 84 ++++++++++ .../main/4-Methylene-2-oxetanone.yml | 64 ++++++++ .../reference_sets/main/4-Methylthiazole.yml | 69 +++++++++ .../main/4-Thiazolecarbonitrile.yml | 59 +++++++ .../main/45-Dihydro-2-methyl-oxazole.yml | 79 ++++++++++ .../reference_sets/main/5-Methylisoxazole.yml | 69 +++++++++ input/reference_sets/main/Acetaldehyde.yml | 49 ++++++ input/reference_sets/main/Acetaldoxime.yml | 59 +++++++ input/reference_sets/main/Acetic acid.yml | 54 +++++++ input/reference_sets/main/Acetone.yml | 64 ++++++++ input/reference_sets/main/Acetonyl.yml | 59 +++++++ input/reference_sets/main/Acetyl chloride.yml | 49 ++++++ input/reference_sets/main/Acetyl.yml | 44 ++++++ input/reference_sets/main/Acetylene.yml | 34 +++++ input/reference_sets/main/Adamantane.yml | 144 ++++++++++++++++++ input/reference_sets/main/Allene.yml | 49 ++++++ input/reference_sets/main/Allyl.yml | 54 +++++++ input/reference_sets/main/Amidogen.yml | 29 ++++ input/reference_sets/main/Aminomethyl.yml | 44 ++++++ input/reference_sets/main/Aminomethylium.yml | 44 ++++++ input/reference_sets/main/Ammonia.yml | 34 +++++ input/reference_sets/main/Ammonium.yml | 39 +++++ input/reference_sets/main/Aniline.yml | 84 ++++++++++ input/reference_sets/main/Anisole.yml | 94 ++++++++++++ input/reference_sets/main/Azanide.yml | 29 ++++ input/reference_sets/main/Benzaldehyde.yml | 84 ++++++++++ input/reference_sets/main/Benzenethiol.yml | 79 ++++++++++ input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 84 ++++++++++ .../main/Bicyclo1.1.0butane.yml | 64 ++++++++ .../main/Bromine monochloride.yml | 24 +++ .../main/Bromine monofluoride.yml | 24 +++ .../reference_sets/main/Bromine monoxide.yml | 24 +++ .../main/Bromodifluoromethane.yml | 39 +++++ .../main/Bromotrichloromethane.yml | 39 +++++ .../main/Bromotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Butanamide.yml | 89 +++++++++++ input/reference_sets/main/Carbon dioxide.yml | 29 ++++ .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 24 +++ input/reference_sets/main/Carbonic acid.yml | 44 ++++++ .../main/Carbonoxidesulfide.yml | 29 ++++ .../reference_sets/main/Chlorine fluoride.yml | 24 +++ .../reference_sets/main/Chlorine monoxide.yml | 24 +++ .../main/Chloro hypochlorite.yml | 29 ++++ input/reference_sets/main/Chloroacetylene.yml | 34 +++++ input/reference_sets/main/Chlorobenzene.yml | 74 +++++++++ input/reference_sets/main/Chloroethane.yml | 54 +++++++ input/reference_sets/main/Chloroform.yml | 39 +++++ input/reference_sets/main/Chloroformyl.yml | 29 ++++ input/reference_sets/main/Chloromethane.yml | 39 +++++ input/reference_sets/main/Chloromethyl.yml | 34 +++++ input/reference_sets/main/Chloromethylene.yml | 29 ++++ .../main/Chlorooxy hypochlorite.yml | 34 +++++ .../main/Chlorotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Cyanato.yml | 29 ++++ input/reference_sets/main/Cyanic acid.yml | 34 +++++ input/reference_sets/main/Cyanic fluoride.yml | 29 ++++ input/reference_sets/main/Cyanide.yml | 24 +++ .../reference_sets/main/Cyanogen chloride.yml | 29 ++++ input/reference_sets/main/Cyclobutane.yml | 74 +++++++++ input/reference_sets/main/Cyclobutene.yml | 64 ++++++++ input/reference_sets/main/Cyclobutylamine.yml | 84 ++++++++++ input/reference_sets/main/Cyclohexane.yml | 104 +++++++++++++ input/reference_sets/main/Cyclohexanone.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentadiene.yml | 69 +++++++++ .../reference_sets/main/Cyclopentanamine.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentane.yml | 89 +++++++++++ .../reference_sets/main/Cyclopentanethiol.yml | 94 ++++++++++++ input/reference_sets/main/Cyclopentene.yml | 79 ++++++++++ .../reference_sets/main/Cycloprop-1-enyl.yml | 44 ++++++ .../reference_sets/main/Cycloprop-2-enyl.yml | 44 ++++++ input/reference_sets/main/Cyclopropane.yml | 59 +++++++ .../main/Cyclopropanecarbonitrile.yml | 64 ++++++++ input/reference_sets/main/Cyclopropene.yml | 49 ++++++ .../main/Cyclopropenylidene.yml | 39 +++++ input/reference_sets/main/Diazenyl.yml | 29 ++++ input/reference_sets/main/Diazynium.yml | 29 ++++ input/reference_sets/main/Dibromine.yml | 24 +++ input/reference_sets/main/Dibromophosgene.yml | 34 +++++ input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 34 +++++ input/reference_sets/main/Dichloromethane.yml | 39 +++++ input/reference_sets/main/Dichloromethyl.yml | 34 +++++ .../reference_sets/main/Dichloromethylene.yml | 29 ++++ .../reference_sets/main/Diethyl sulfoxide.yml | 94 ++++++++++++ .../main/Diethylhydroxylamine.yml | 99 ++++++++++++ input/reference_sets/main/Difluorine.yml | 24 +++ .../main/Difluorodichloromethane.yml | 39 +++++ .../reference_sets/main/Difluorodioxidane.yml | 34 +++++ .../reference_sets/main/Difluoromethylene.yml | 29 ++++ .../reference_sets/main/Difluorophosgene.yml | 34 +++++ .../main/Dihydro-2-(3H)-thiophenone.yml | 74 +++++++++ .../main/Dihydro-3-(2H)-thiophenone.yml | 74 +++++++++ input/reference_sets/main/Dihydrogen.yml | 24 +++ .../reference_sets/main/Dimethoxymethane.yml | 79 ++++++++++ .../main/Dimethyl disulfide.yml | 64 ++++++++ .../main/Dimethyl ester sulfurous acid.yml | 74 +++++++++ input/reference_sets/main/Dimethyl ether.yml | 59 +++++++ .../reference_sets/main/Dimethyl sulfate.yml | 79 ++++++++++ .../reference_sets/main/Dimethyl sulfide.yml | 59 +++++++ .../main/Dimethyl sulfoxide.yml | 64 ++++++++ input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen pentoxide.yml | 49 ++++++ .../main/Dinitrogen tetraoxide.yml | 44 ++++++ .../main/Dinitrogen trioxide.yml | 39 +++++ input/reference_sets/main/Dinitrogen.yml | 24 +++ input/reference_sets/main/Dioxidanide.yml | 29 ++++ input/reference_sets/main/Dioxidanyl.yml | 29 ++++ input/reference_sets/main/Dioxirane.yml | 39 +++++ input/reference_sets/main/Dioxygen.yml | 24 +++ input/reference_sets/main/Dioxymethyl.yml | 39 +++++ .../reference_sets/main/Disulfur monoxide.yml | 29 ++++ input/reference_sets/main/Disulfur.yml | 24 +++ input/reference_sets/main/Ethane.yml | 54 +++++++ .../reference_sets/main/Ethanedithioamide.yml | 64 ++++++++ input/reference_sets/main/Ethanethiol.yml | 59 +++++++ input/reference_sets/main/Ethanol.yml | 59 +++++++ input/reference_sets/main/Ethenol.yml | 49 ++++++ input/reference_sets/main/Ethoxide.yml | 54 +++++++ .../main/Ethoxyacetonitrile.yml | 79 ++++++++++ input/reference_sets/main/Ethoxyethene.yml | 79 ++++++++++ input/reference_sets/main/Ethyl acetate.yml | 84 ++++++++++ input/reference_sets/main/Ethyl bromide.yml | 54 +++++++ .../main/Ethyl methyl sulfite.yml | 89 +++++++++++ .../main/Ethyl propyl sulfide.yml | 104 +++++++++++++ input/reference_sets/main/Ethyl.yml | 49 ++++++ input/reference_sets/main/Ethylbenzene.yml | 104 +++++++++++++ .../reference_sets/main/Ethylcyclobutane.yml | 104 +++++++++++++ input/reference_sets/main/Ethylene glycol.yml | 64 ++++++++ input/reference_sets/main/Ethylene.yml | 44 ++++++ input/reference_sets/main/Ethylenediamine.yml | 74 +++++++++ input/reference_sets/main/Ethylidene.yml | 44 ++++++ input/reference_sets/main/Ethylidyne.yml | 39 +++++ input/reference_sets/main/Ethynol anion.yml | 34 +++++ input/reference_sets/main/Fluoroacetylene.yml | 34 +++++ input/reference_sets/main/Fluorobenzene.yml | 74 +++++++++ .../reference_sets/main/Fluorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Fluoroethane.yml | 54 +++++++ input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 29 ++++ input/reference_sets/main/Fluoromethylene.yml | 29 ++++ .../reference_sets/main/Fluoromethylidyne.yml | 24 +++ input/reference_sets/main/Fluorooxidanyl.yml | 24 +++ input/reference_sets/main/Formaldehyde.yml | 34 +++++ input/reference_sets/main/Formate.yml | 34 +++++ input/reference_sets/main/Formic acid.yml | 39 +++++ input/reference_sets/main/Formyl anion.yml | 29 ++++ input/reference_sets/main/Formyl chloride.yml | 34 +++++ input/reference_sets/main/Formyl fluoride.yml | 34 +++++ input/reference_sets/main/Formyl.yml | 29 ++++ input/reference_sets/main/Formyloxidanyl.yml | 34 +++++ input/reference_sets/main/Fulminic acid.yml | 34 +++++ input/reference_sets/main/Fulvene.yml | 74 +++++++++ input/reference_sets/main/Furan.yml | 59 +++++++ input/reference_sets/main/Glyoxal.yml | 44 ++++++ input/reference_sets/main/Hydrazine.yml | 44 ++++++ .../main/Hydrazinecarbothioamide.yml | 64 ++++++++ input/reference_sets/main/Hydrazino.yml | 39 +++++ input/reference_sets/main/Hydrazoic acid.yml | 34 +++++ .../reference_sets/main/Hydrogen bromide.yml | 24 +++ .../reference_sets/main/Hydrogen chloride.yml | 24 +++ .../reference_sets/main/Hydrogen cyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen fluoride.yml | 24 +++ .../main/Hydrogen isocyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen peroxide.yml | 34 +++++ .../reference_sets/main/Hydrogen sulfide.yml | 29 ++++ input/reference_sets/main/Hydroxide.yml | 24 +++ input/reference_sets/main/Hydroxyformyl.yml | 34 +++++ input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 39 +++++ input/reference_sets/main/Hydroxymethyl.yml | 39 +++++ .../reference_sets/main/Hydroxymethylene.yml | 34 +++++ .../reference_sets/main/Hydroxymethylium.yml | 39 +++++ .../main/Hydroxyoxomethylium.yml | 34 +++++ input/reference_sets/main/Hypobromite.yml | 24 +++ .../reference_sets/main/Hypobromous acid.yml | 29 ++++ .../reference_sets/main/Hypochlorous acid.yml | 29 ++++ .../reference_sets/main/Hypoflorous acid.yml | 29 ++++ input/reference_sets/main/Hypofluorite.yml | 24 +++ input/reference_sets/main/Imidogen.yml | 24 +++ input/reference_sets/main/Iminomethyl.yml | 34 +++++ input/reference_sets/main/Isobutene.yml | 74 +++++++++ input/reference_sets/main/Isocyanic acid.yml | 34 +++++ .../reference_sets/main/Isofulminic acid.yml | 34 +++++ input/reference_sets/main/Isoprene.yml | 79 ++++++++++ input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 49 ++++++ .../main/Metadifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Methane.yml | 39 +++++ input/reference_sets/main/Methanethiol.yml | 44 ++++++ input/reference_sets/main/Methanide.yml | 34 +++++ input/reference_sets/main/Methanimine.yml | 39 +++++ input/reference_sets/main/Methanol.yml | 44 ++++++ input/reference_sets/main/Methoxide.yml | 39 +++++ input/reference_sets/main/Methoxy.yml | 39 +++++ .../main/Methoxyacetonitrile.yml | 64 ++++++++ input/reference_sets/main/Methyl bromide.yml | 39 +++++ input/reference_sets/main/Methyl fluoride.yml | 39 +++++ input/reference_sets/main/Methyl formate.yml | 54 +++++++ .../main/Methyl hydroperoxide.yml | 49 ++++++ input/reference_sets/main/Methyl nitrate.yml | 54 +++++++ input/reference_sets/main/Methyl nitrite.yml | 49 ++++++ .../main/Methyl propyl ether.yml | 89 +++++++++++ input/reference_sets/main/Methyl.yml | 34 +++++ .../main/Methylamidogen anion.yml | 44 ++++++ input/reference_sets/main/Methylamidogen.yml | 44 ++++++ input/reference_sets/main/Methylamine.yml | 49 ++++++ .../main/Methylcyclopentane.yml | 104 +++++++++++++ .../main/Methylene fluoride.yml | 39 +++++ input/reference_sets/main/Methylene.yml | 29 ++++ .../reference_sets/main/Methyleneamidogen.yml | 34 +++++ input/reference_sets/main/Methylidyne.yml | 24 +++ input/reference_sets/main/Methylium.yml | 34 +++++ .../main/Methylperoxy anion.yml | 44 ++++++ input/reference_sets/main/Methylperoxy.yml | 44 ++++++ input/reference_sets/main/Methylthiirane.yml | 64 ++++++++ input/reference_sets/main/Nitrate.yml | 34 +++++ input/reference_sets/main/Nitric acid.yml | 39 +++++ input/reference_sets/main/Nitric oxide.yml | 24 +++ input/reference_sets/main/Nitrilomethyl.yml | 24 +++ input/reference_sets/main/Nitrite.yml | 29 ++++ input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 29 ++++ input/reference_sets/main/Nitromethane.yml | 49 ++++++ input/reference_sets/main/Nitronium.yml | 29 ++++ input/reference_sets/main/Nitrooxidanyl.yml | 34 +++++ .../reference_sets/main/Nitrosyl chloride.yml | 29 ++++ .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 34 +++++ input/reference_sets/main/Nitrous oxide.yml | 29 ++++ input/reference_sets/main/Nitroxyl.yml | 34 +++++ input/reference_sets/main/Nitryl chloride.yml | 34 +++++ input/reference_sets/main/Octasulfur.yml | 54 +++++++ .../main/Orthodifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Oxetane.yml | 64 ++++++++ input/reference_sets/main/Oxirane.yml | 49 ++++++ input/reference_sets/main/Oxoethenyl.yml | 34 +++++ input/reference_sets/main/Oxomethylium.yml | 29 ++++ input/reference_sets/main/Oxonium.yml | 34 +++++ .../reference_sets/main/Oxygen difluoride.yml | 29 ++++ input/reference_sets/main/Ozone.yml | 29 ++++ .../main/Peroxyhypochlorous acid.yml | 34 +++++ .../main/Peroxynitrous acid.yml | 39 +++++ input/reference_sets/main/Phenide.yml | 69 +++++++++ input/reference_sets/main/Phenol.yml | 79 ++++++++++ input/reference_sets/main/Phenoxy.yml | 74 +++++++++ input/reference_sets/main/Phenyl.yml | 69 +++++++++ input/reference_sets/main/Phenylethene.yml | 94 ++++++++++++ input/reference_sets/main/Phenylium.yml | 69 +++++++++ input/reference_sets/main/Phosgene.yml | 34 +++++ input/reference_sets/main/Piperidine.yml | 99 ++++++++++++ .../reference_sets/main/Propadienylidene.yml | 39 +++++ input/reference_sets/main/Propanamide.yml | 74 +++++++++ input/reference_sets/main/Propane.yml | 69 +++++++++ input/reference_sets/main/Propene.yml | 59 +++++++ input/reference_sets/main/Propionaldehyde.yml | 64 ++++++++ input/reference_sets/main/Propyl.yml | 64 ++++++++ input/reference_sets/main/Propylene oxide.yml | 64 ++++++++ input/reference_sets/main/Propyne.yml | 49 ++++++ input/reference_sets/main/Propynylidene.yml | 39 +++++ input/reference_sets/main/Pyridine.yml | 69 +++++++++ input/reference_sets/main/Pyrrolidine.yml | 84 ++++++++++ .../main/S-Ethyl thioacetate.yml | 84 ++++++++++ .../main/S-Isopropyl thioacetate.yml | 99 ++++++++++++ input/reference_sets/main/Succinic acid.yml | 84 ++++++++++ input/reference_sets/main/Succinonitrile.yml | 64 ++++++++ input/reference_sets/main/Sulfanyl.yml | 24 +++ .../main/Sulfur Hexafluoride.yml | 49 ++++++ input/reference_sets/main/Sulfur dioxide.yml | 29 ++++ input/reference_sets/main/Sulfur monoxide.yml | 24 +++ input/reference_sets/main/Sulfur trioxide.yml | 34 +++++ input/reference_sets/main/Sulfuric acid.yml | 49 ++++++ .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 39 +++++ .../main/Tetrafluoroethylene.yml | 44 ++++++ .../main/Tetrafluoromethane.yml | 39 +++++ .../main/Tetrahydro-2-methylthiophene.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-pyran.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-thiopyran.yml | 94 ++++++++++++ .../main/Tetrahydro-3-methylthiophene.yml | 94 ++++++++++++ input/reference_sets/main/Tetrahydrofuran.yml | 79 ++++++++++ .../main/Tetrahydrothiophene.yml | 79 ++++++++++ .../main/Tetramethylthiourea.yml | 114 ++++++++++++++ input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thiirane.yml | 49 ++++++ input/reference_sets/main/Thiophene.yml | 59 +++++++ input/reference_sets/main/Thiourea.yml | 54 +++++++ input/reference_sets/main/Toluene.yml | 89 +++++++++++ input/reference_sets/main/Trichloromethyl.yml | 34 +++++ input/reference_sets/main/Trifluoromethyl.yml | 34 +++++ input/reference_sets/main/Trimethylamine.yml | 79 ++++++++++ .../reference_sets/main/Trimethylthiirane.yml | 94 ++++++++++++ input/reference_sets/main/Trioxidane.yml | 39 +++++ input/reference_sets/main/Trioxidanyl.yml | 34 +++++ input/reference_sets/main/Vinoxide.yml | 44 ++++++ input/reference_sets/main/Vinoxy.yml | 44 ++++++ input/reference_sets/main/Vinyl anion.yml | 39 +++++ input/reference_sets/main/Vinyl bromide.yml | 44 ++++++ input/reference_sets/main/Vinyl chloride.yml | 44 ++++++ input/reference_sets/main/Vinyl ether.yml | 69 +++++++++ input/reference_sets/main/Vinyl fluoride.yml | 44 ++++++ input/reference_sets/main/Vinyl.yml | 39 +++++ input/reference_sets/main/Vinylidene.yml | 34 +++++ input/reference_sets/main/Water.yml | 29 ++++ .../main/cis-12-Dichloroethene.yml | 44 ++++++ input/reference_sets/main/cyclohexene.yml | 94 ++++++++++++ input/reference_sets/main/iso-Butane.yml | 84 ++++++++++ input/reference_sets/main/iso-Butyl.yml | 79 ++++++++++ input/reference_sets/main/iso-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/iso-Propyl.yml | 64 ++++++++ input/reference_sets/main/n-Butane.yml | 84 ++++++++++ input/reference_sets/main/n-Butyl.yml | 79 ++++++++++ input/reference_sets/main/n-Heptane.yml | 129 ++++++++++++++++ input/reference_sets/main/n-Hexane.yml | 114 ++++++++++++++ input/reference_sets/main/n-Octane.yml | 144 ++++++++++++++++++ input/reference_sets/main/n-Pentane.yml | 99 ++++++++++++ .../reference_sets/main/n-Propyl benzene.yml | 119 +++++++++++++++ input/reference_sets/main/neo-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/o-Benzyne.yml | 64 ++++++++ input/reference_sets/main/sec-Butyl.yml | 79 ++++++++++ input/reference_sets/main/t-Butyl.yml | 79 ++++++++++ input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 405 files changed, 23045 insertions(+) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 73accfaa4f..7a711b640e 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.53000981324572 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.173306 + - -0.659512 + - 0.0 + - - 0.585854 + - 0.187778 + - 0.0 + - - -0.585854 + - -0.187778 + - 0.0 + - - -1.173306 + - 0.659512 + - 0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index 3dc2cace45..9554bbe6b9 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.3836377257739 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.183659 + - -0.185726 + - -0.033136 + - - -0.093581 + - 0.469927 + - 0.121289 + - - -1.248889 + - -0.255062 + - -0.086858 + - - 1.376637 + - -0.509004 + - -1.064061 + - - 1.213643 + - -1.068478 + - 0.608585 + - - 1.983178 + - 0.485065 + - 0.281338 + - - -0.118583 + - 1.412398 + - -0.230751 + - - -2.181597 + - 0.28983 + - -0.052717 + - - -1.234142 + - -1.290484 + - 0.227073 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 4d7048a279..b2eac32a70 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -20,6 +20,115 @@ adjacency_list: | 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.049842156518039 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.594438 + - -0.5157 + - -0.006803 + - - 1.281163 + - 0.641505 + - 0.411934 + - - 0.00669 + - 0.153781 + - -0.79309 + - - -1.204398 + - 1.077401 + - -0.629769 + - - -2.039635 + - 0.460116 + - 0.508846 + - - -1.578363 + - -1.011624 + - 0.625342 + - - -0.59558 + - -1.227544 + - -0.532166 + - - 2.863719 + - -0.432311 + - -1.060441 + - - 2.319532 + - -1.545152 + - 0.221221 + - - 3.459774 + - -0.24614 + - 0.597285 + - - 0.451538 + - 0.233388 + - -1.786367 + - - -1.769344 + - 1.060933 + - -1.564771 + - - -0.923002 + - 2.113851 + - -0.441675 + - - -3.105914 + - 0.53745 + - 0.295827 + - - -1.86432 + - 0.98951 + - 1.445266 + - - -2.411053 + - -1.713627 + - 0.582199 + - - -1.071207 + - -1.170983 + - 1.576818 + - - -1.132879 + - -1.536417 + - -1.434464 + - - 0.147937 + - -1.996985 + - -0.324002 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index 50faa019b6..69fcf1f4d1 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.148468542193944 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.816314 + - -0.554335 + - 0.25576 + - - 0.94112 + - 0.439168 + - -0.491597 + - - -0.710884 + - 0.677558 + - 0.206389 + - - -1.449594 + - -0.929625 + - -0.133776 + - - 1.929737 + - -0.262099 + - 1.300172 + - - 2.80812 + - -0.603892 + - -0.199498 + - - 1.391928 + - -1.559012 + - 0.229484 + - - 0.836632 + - 0.156069 + - -1.541507 + - - 1.391186 + - 1.43311 + - -0.472254 + - - -1.405766 + - -1.159688 + - -1.199104 + - - -0.972243 + - -1.726407 + - 0.435635 + - - -2.494552 + - -0.867439 + - 0.166938 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index b14d8c0456..bb92253117 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.77429901884391 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.779342 + - 0.680455 + - -0.001445 + - - -0.47724 + - -0.038234 + - -0.318087 + - - -0.478965 + - -1.355634 + - 0.214832 + - - 0.730157 + - 0.677598 + - 0.264561 + - - 2.056329 + - 0.032229 + - -0.111712 + - - -1.916124 + - 0.75388 + - 1.07929 + - - -2.634807 + - 0.143756 + - -0.419461 + - - -1.780515 + - 1.687376 + - -0.423308 + - - -0.35435 + - -0.088923 + - -1.410401 + - - -1.227909 + - -1.831966 + - -0.145444 + - - 0.618111 + - 0.699327 + - 1.352852 + - - 0.708557 + - 1.715685 + - -0.078458 + - - 2.193559 + - 0.025339 + - -1.195859 + - - 2.894025 + - 0.576264 + - 0.327251 + - - 2.096928 + - -0.999008 + - 0.238105 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 561aa2fda0..c73fc27543 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.922528813735883 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.039531 + - -0.687298 + - 0.0687 + - - 1.29347 + - 0.607188 + - 0.155111 + - - 0.01437 + - 0.829665 + - -0.124937 + - - -1.015251 + - -0.157473 + - -0.584272 + - - -2.157668 + - -0.305605 + - 0.420955 + - - 2.484245 + - -0.93698 + - 1.03544 + - - 1.409333 + - -1.521456 + - -0.235988 + - - 2.863053 + - -0.608945 + - -0.64603 + - - 1.885275 + - 1.455792 + - 0.487176 + - - -0.35591 + - 1.844056 + - 0.005346 + - - -1.426159 + - 0.183318 + - -1.540108 + - - -0.565971 + - -1.133142 + - -0.773899 + - - -2.635451 + - 0.657278 + - 0.614581 + - - -2.92184 + - -0.990747 + - 0.050037 + - - -1.787502 + - -0.689462 + - 1.373229 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index fe9c6af302..3c5ee0701e 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.380370111838237 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.018976 + - -0.61013 + - 0.14889 + - - 1.727293 + - 0.135267 + - 0.455672 + - - 0.850352 + - 0.318241 + - -0.775911 + - - -0.45111 + - 1.069539 + - -0.517306 + - - -1.62109 + - 0.270603 + - 0.611041 + - - -2.09601 + - -1.161227 + - -0.37281 + - - 3.632194 + - -0.726884 + - 1.043668 + - - 3.614836 + - -0.078937 + - -0.597314 + - - 2.810926 + - -1.608162 + - -0.2443 + - - 1.960692 + - 1.118594 + - 0.876907 + - - 1.162225 + - -0.399436 + - 1.222674 + - - 1.408911 + - 0.872589 + - -1.53828 + - - 0.631341 + - -0.658601 + - -1.218594 + - - -0.241004 + - 2.03666 + - -0.054583 + - - -0.969759 + - 1.269791 + - -1.457481 + - - -2.481059 + - -0.853698 + - -1.345944 + - - -1.267156 + - -1.855483 + - -0.508178 + - - -2.889381 + - -1.671146 + - 0.17196 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index dba2ada066..5f0d0ec46e 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.303096133734702 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.349845 + - -0.194405 + - 0.085161 + - - 0.751365 + - 0.655839 + - -0.050933 + - - -0.460039 + - -0.260224 + - 0.025499 + - - -1.776719 + - 0.507512 + - -0.037618 + - - -2.992809 + - -0.406582 + - 0.031178 + - - 2.228384 + - -0.941506 + - -1.020221 + - - 0.737187 + - 1.245915 + - -0.968335 + - - 0.747028 + - 1.361823 + - 0.78221 + - - -0.420146 + - -0.981748 + - -0.797075 + - - -0.412549 + - -0.843417 + - 0.949164 + - - -1.810742 + - 1.094261 + - -0.960922 + - - -1.812995 + - 1.228621 + - 0.784952 + - - -2.997315 + - -0.98245 + - 0.959284 + - - -2.996204 + - -1.116726 + - -0.798839 + - - -3.921932 + - 0.163445 + - -0.013157 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index b436d3af17..80cb166970 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.150152248715559 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.441981 + - -0.573096 + - -1.4e-05 + - - 0.638948 + - 0.718059 + - -4.1e-05 + - - -0.852009 + - 0.556467 + - -1.0e-06 + - - -1.521841 + - -0.585989 + - 5.4e-05 + - - 1.221175 + - -1.176836 + - -0.882422 + - - 2.51135 + - -0.359331 + - -4.6e-05 + - - 1.221215 + - -1.176775 + - 0.882446 + - - 0.915695 + - 1.324459 + - -0.869455 + - - 0.915734 + - 1.32452 + - 0.869319 + - - -1.414441 + - 1.486832 + - -2.1e-05 + - - -2.604384 + - -0.598929 + - 8.0e-05 + - - -1.023014 + - -1.547938 + - 7.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index 16af77aca6..f822e94c99 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.41971476779031 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.574409 + - -0.488009 + - -2.0e-06 + - - 0.54707 + - 0.645486 + - -4.7e-05 + - - -0.829605 + - 0.161063 + - -1.0e-06 + - - -1.9514 + - -0.258547 + - 3.7e-05 + - - 1.455678 + - -1.117199 + - 0.882265 + - - 1.45565 + - -1.117293 + - -0.882199 + - - 2.586181 + - -0.080879 + - -4.0e-05 + - - 0.695145 + - 1.282748 + - 0.875418 + - - 0.695118 + - 1.282656 + - -0.875583 + - - -2.949351 + - -0.625575 + - 7.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index fc7a82b9b6..81e7bc718a 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.402343257154191 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.223638 + - -0.162257 + - -0.008718 + - - -0.093218 + - 0.502893 + - 0.095512 + - - -1.165061 + - -0.337409 + - -0.012163 + - - 1.394371 + - -0.591275 + - -1.00632 + - - 1.303518 + - -0.980744 + - 0.711407 + - - 2.023561 + - 0.551175 + - 0.19023 + - - -0.234699 + - 1.522731 + - -0.251006 + - - -1.976317 + - 0.170983 + - 0.017292 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 2264aa2eae..53bb36845d 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.70908543145265 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.061447 + - -5.0e-06 + - 0.024001 + - - -0.620296 + - -1.7e-05 + - -0.034982 + - - 0.172195 + - -1.110943 + - -0.012479 + - - 1.481707 + - -0.708114 + - 0.014243 + - - 1.481709 + - 0.70809 + - 0.014008 + - - 0.172198 + - 1.110914 + - -0.012848 + - - -2.419085 + - 0.000205 + - 1.056103 + - - -2.448182 + - 0.883183 + - -0.482868 + - - -2.44818 + - -0.8834 + - -0.482507 + - - -0.261748 + - -2.097405 + - -0.021268 + - - 2.341589 + - -1.35731 + - 0.021449 + - - 2.341592 + - 1.357287 + - 0.020999 + - - -0.261742 + - 2.097374 + - -0.021965 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 5b4901e6fc..7d629db661 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.064689832622554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.242516 + - 0.029629 + - 0.035901 + - - 0.752666 + - 0.075197 + - 0.001849 + - - -0.02439 + - 1.151778 + - 0.023999 + - - -1.485582 + - 0.813994 + - -0.086325 + - - -1.506118 + - -0.707875 + - 0.159447 + - - -0.070939 + - -1.183122 + - -0.126515 + - - 2.635915 + - -0.452683 + - -0.8638 + - - 2.674218 + - 1.028263 + - 0.105419 + - - 2.594697 + - -0.558286 + - 0.8882 + - - 0.342777 + - 2.170169 + - 0.070577 + - - -1.863924 + - 1.069051 + - -1.082664 + - - -2.105101 + - 1.35835 + - 0.629739 + - - -2.252215 + - -1.224089 + - -0.444337 + - - -1.74661 + - -0.899371 + - 1.206771 + - - 0.032739 + - -1.593033 + - -1.138177 + - - 0.257228 + - -1.967908 + - 0.560097 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 75ed1fa1dd..f6b4991221 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.5171916051284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.26628 + - -0.077644 + - 5.7e-05 + - - -0.125656 + - 0.381422 + - 0.00019 + - - -1.336632 + - -0.100908 + - -2.9e-05 + - - 1.79898 + - 0.284378 + - 0.881719 + - - 1.313752 + - -1.174616 + - -0.000367 + - - 1.799036 + - 0.285061 + - -0.881291 + - - -1.517569 + - -1.178336 + - -0.000444 + - - -2.214858 + - 0.536499 + - 0.000187 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index 57dfa756b9..d5e44571fc 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.371942373498797 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.703449 + - -0.149617 + - -0.014612 + - - 2.359977 + - 0.564809 + - 0.041397 + - - 1.175346 + - -0.391703 + - -0.026106 + - - -0.172061 + - 0.319704 + - 0.031391 + - - -1.342918 + - -0.647798 + - -0.044403 + - - -2.976682 + - 0.133972 + - 0.083246 + - - 4.533263 + - 0.556933 + - 0.036147 + - - 3.809667 + - -0.849753 + - 0.817279 + - - 3.805962 + - -0.719297 + - -0.941172 + - - 2.290374 + - 1.281125 + - -0.783171 + - - 2.294491 + - 1.152498 + - 0.962221 + - - 1.243201 + - -1.109008 + - 0.799433 + - - 1.239226 + - -0.980758 + - -0.947834 + - - -0.241462 + - 1.035644 + - -0.793929 + - - -0.247334 + - 0.903325 + - 0.952789 + - - -1.310911 + - -1.349331 + - 0.79186 + - - -1.3007 + - -1.240648 + - -0.959122 + - - -2.883287 + - 0.881432 + - -1.024601 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index f77f140c0a..c92c01291d 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.545875970571544 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.935409 + - -0.504152 + - -0.108444 + - - 1.781241 + - 0.413954 + - 0.270739 + - - 0.432865 + - -0.091226 + - -0.227243 + - - -0.722888 + - 0.828994 + - 0.144574 + - - -2.072481 + - 0.330372 + - -0.328721 + - - -2.366149 + - -0.886053 + - 0.335534 + - - 3.888573 + - -0.123046 + - 0.261836 + - - 3.014855 + - -0.605344 + - -1.19348 + - - 2.790898 + - -1.504349 + - 0.306415 + - - 1.742983 + - 0.523236 + - 1.359185 + - - 1.963697 + - 1.416533 + - -0.130016 + - - 0.468653 + - -0.202515 + - -1.317342 + - - 0.242448 + - -1.088092 + - 0.178287 + - - -0.557073 + - 1.822748 + - -0.283859 + - - -0.76118 + - 0.955611 + - 1.230895 + - - -2.048405 + - 0.180485 + - -1.416895 + - - -2.840797 + - 1.082799 + - -0.111001 + - - -3.195809 + - -1.228629 + - 0.003694 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index 8ba23d1855..c08f2fc975 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.271886690185001 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.406323 + - -0.074195 + - -0.010527 + - - 1.000239 + - 0.508128 + - 0.072291 + - - -0.070447 + - -0.562821 + - -0.075031 + - - -1.773688 + - 0.04653 + - 0.077502 + - - 3.160648 + - 0.706807 + - 0.09325 + - - 2.5749 + - -0.808276 + - 0.780625 + - - 2.572014 + - -0.573285 + - -0.967974 + - - 0.865071 + - 1.260013 + - -0.710307 + - - 0.859827 + - 1.024297 + - 1.024531 + - - 0.025232 + - -1.306519 + - 0.719039 + - - 0.037027 + - -1.09334 + - -1.022307 + - - -1.749522 + - 0.858535 + - -0.987709 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index c78a4723ff..054e04c242 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.46551612014544 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.535757 + - -0.517186 + - -0.127889 + - - 0.631672 + - 0.635101 + - 0.289385 + - - -0.764425 + - 0.539616 + - -0.291856 + - - -1.389896 + - -0.62411 + - 0.218861 + - - 1.653817 + - -0.546611 + - -1.214036 + - - 2.528326 + - -0.416435 + - 0.313632 + - - 1.116478 + - -1.471758 + - 0.189787 + - - 1.065243 + - 1.587565 + - -0.028341 + - - 0.549805 + - 0.671816 + - 1.378981 + - - -0.703554 + - 0.49628 + - -1.388167 + - - -1.338465 + - 1.435197 + - -0.022739 + - - -2.251304 + - -0.717814 + - -0.18726 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index aeb766d3ed..3fb2e9c538 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.98577860780075 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.188475 + - -0.153315 + - 0.0 + - - -0.212866 + - 0.385503 + - -1.0e-06 + - - -1.307562 + - -0.32193 + - 1.0e-06 + - - 1.73243 + - 0.198383 + - 0.879598 + - - 1.732429 + - 0.198378 + - -0.879601 + - - 1.192973 + - -1.242199 + - 3.0e-06 + - - -0.305555 + - 1.476032 + - -3.0e-06 + - - -2.371241 + - -0.139641 + - 2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index be905e7261..df8ecdbccb 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.4795849349206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.131312 + - -7.4e-05 + - 0.000273 + - - 0.335714 + - 6.5e-05 + - -8.2e-05 + - - 1.570389 + - 8.4e-05 + - -0.000253 + - - -1.550196 + - -0.143307 + - 1.006021 + - - -1.550707 + - 0.942365 + - -0.378449 + - - -1.550542 + - -0.799464 + - -0.626421 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index 455a99e21c..4f53ec821e 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.1635845458036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.128175 + - -0.030835 + - -0.000128 + - - -0.31193 + - 0.131217 + - -0.001845 + - - -1.549124 + - -0.06391 + - 0.001144 + - - 1.575094 + - 0.42134 + - 0.886499 + - - 1.36529 + - -1.098885 + - 0.014108 + - - 1.574536 + - 0.397426 + - -0.898826 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index e59a281397..c6b44a31b5 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.740939532723907 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2e-05 + - 1.728893 + - -0.145218 + - - -7.0e-06 + - 0.333306 + - 0.427167 + - - 1.464087 + - -0.559628 + - -0.066295 + - - -1.464008 + - -0.55967 + - -0.066494 + - - -0.888225 + - 2.262225 + - 0.194073 + - - 0.888188 + - 2.26225 + - 0.194193 + - - 8.6e-05 + - 1.694766 + - -1.233835 + - - -8.1e-05 + - 0.331312 + - 1.512247 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 099aee342f..26de811335 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.981079890012645 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -1.739338 + - 0.0 + - - -2.0e-06 + - -0.420207 + - 0.0 + - - -1.448518 + - 0.515716 + - 0.0 + - - 1.448523 + - 0.515702 + - 0.0 + - - 0.931947 + - -2.285589 + - 0.0 + - - -0.93197 + - -2.28558 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 393066bd19..92de27d844 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -116.10858419800626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.367828 + - 1.0e-06 + - 0.092095 + - - 0.065762 + - 6.0e-06 + - -0.354044 + - - 0.713045 + - -1.094826 + - 0.132627 + - - 0.713107 + - 1.094703 + - 0.132847 + - - -1.410194 + - -0.000107 + - 1.18103 + - - -1.871873 + - -0.887368 + - -0.289264 + - - -1.871824 + - 0.887475 + - -0.289086 + - - 0.192161 + - 0.000111 + - -1.440291 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index 1f56a3ab84..4c9b2a1a91 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.77987105390328 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.377898 + - - 0.0 + - 0.0 + - 0.064309 + - - 1.073917 + - 0.0 + - -0.692635 + - - -1.073917 + - 0.0 + - -0.692635 + - - 0.936064 + - 0.0 + - 1.912091 + - - -0.936064 + - 0.0 + - 1.912091 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index c49f707756..a6a8b92312 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.9046015377821 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.544335 + - 1.795632 + - 0.00735 + - - 0.007341 + - 0.399979 + - 0.233701 + - - -1.311067 + - 0.377601 + - -0.18448 + - - -1.987899 + - -0.82384 + - 0.103731 + - - 0.728269 + - -0.564744 + - -0.501658 + - - 1.87819 + - -1.046085 + - 0.139579 + - - -0.022994 + - 2.517305 + - 0.59456 + - - 0.456914 + - 2.045233 + - -1.049916 + - - 1.592726 + - 1.854207 + - 0.301427 + - - 0.065442 + - 0.125426 + - 1.304196 + - - -3.025738 + - -0.681695 + - -0.191781 + - - -1.949674 + - -1.047621 + - 1.177812 + - - -1.563747 + - -1.664749 + - -0.449567 + - - 2.29566 + - -1.828225 + - -0.492455 + - - 2.637143 + - -0.265649 + - 0.273773 + - - 1.641753 + - -1.473049 + - 1.123162 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 37072c7a7a..f278fd4b6f 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.042695096642216 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.002173 + - 0.003042 + - 1.76161 + - - -0.000292 + - 0.000462 + - 0.248751 + - - -0.959001 + - 1.370226 + - -0.368727 + - - 1.667238 + - 0.144931 + - -0.363342 + - - -0.706917 + - -1.51672 + - -0.3636 + - - -1.025769 + - -0.08539 + - 2.122266 + - - 0.431814 + - 0.934275 + - 2.122312 + - - 0.586103 + - -0.83788 + - 2.125519 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index 21db8abf4a..39e6bdd27e 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.55951618009758 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.929256 + - -0.213862 + - -0.000198 + - - 0.688713 + - 0.175348 + - 9.5e-05 + - - -0.553513 + - 0.558803 + - 0.000383 + - - -1.735341 + - -0.368317 + - 3.0e-06 + - - 2.465061 + - -0.380076 + - -0.927745 + - - 2.465206 + - -0.381017 + - 0.927095 + - - -0.756244 + - 1.626423 + - 0.000938 + - - -1.418325 + - -1.410256 + - -0.000556 + - - -2.359195 + - -0.196476 + - 0.88012 + - - -2.359332 + - -0.195572 + - -0.87984 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index 0fc96e577b..935f532a7f 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.766437138873345 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.53019 + - 0.090898 + - -0.251314 + - - 1.230735 + - 0.7014 + - 0.255198 + - - -0.027777 + - -0.033069 + - -0.215297 + - - -0.104653 + - -1.435721 + - 0.186211 + - - -1.29313 + - 0.677841 + - 0.275317 + - - -2.546781 + - 0.132114 + - -0.212582 + - - 2.666551 + - -0.92665 + - 0.120628 + - - 3.393245 + - 0.67412 + - 0.072438 + - - 2.544957 + - 0.052739 + - -1.343575 + - - 1.168944 + - 1.744261 + - -0.070702 + - - 1.234457 + - 0.72179 + - 1.35132 + - - -0.04413 + - -0.022251 + - -1.312103 + - - 0.058545 + - -1.52623 + - 1.182518 + - - 0.590448 + - -1.997011 + - -0.285048 + - - -1.241464 + - 1.736069 + - 0.007615 + - - -1.303541 + - 0.638863 + - 1.371437 + - - -2.520464 + - -0.875193 + - -0.10237 + - - -2.639673 + - 0.309922 + - -1.204661 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index 9986dd2dff..ad4d47dea9 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {1,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.389001992480832 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.757883 + - -0.71241 + - 0.00517 + - - -0.475385 + - 0.036184 + - -0.319374 + - - -0.529617 + - 1.382461 + - 0.23174 + - - 0.738708 + - -0.672573 + - 0.267772 + - - 1.967689 + - 0.020236 + - -0.105294 + - - -1.891752 + - -0.77692 + - 1.086871 + - - -1.740828 + - -1.722068 + - -0.410832 + - - -2.624748 + - -0.193816 + - -0.409291 + - - -0.348881 + - 0.038903 + - -1.416324 + - - -1.209622 + - 1.949544 + - -0.255901 + - - 0.38 + - 1.815969 + - 0.127515 + - - 0.650481 + - -0.644933 + - 1.356846 + - - 0.719955 + - -1.726516 + - -0.041521 + - - 2.203184 + - -0.162393 + - -1.071828 + - - 2.747103 + - -0.285115 + - 0.459059 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index cbeeb71a2e..a5277b4db3 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.863986265408283 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.490051 + - -0.575271 + - 5.1e-05 + - - -2.160157 + - 0.066467 + - 5.2e-05 + - - 0.490051 + - 0.575271 + - 5.1e-05 + - - 2.160157 + - -0.066467 + - 5.2e-05 + - - -0.377002 + - -1.191599 + - 0.888215 + - - -0.377002 + - -1.191599 + - -0.888113 + - - 0.377002 + - 1.191599 + - -0.888113 + - - 0.377002 + - 1.191599 + - 0.888215 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 2a58f3d094..df61f34ec3 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.913231813736047 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - -0.003351 + - 1.869051 + - - -4.0e-06 + - 0.003359 + - 0.590805 + - - -4.0e-06 + - 0.003356 + - -0.590805 + - - 4.0e-06 + - -0.003365 + - -1.869051 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index b0f61bf99f..c2b9b9e207 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -102.7814500108638 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.682636 + - -0.313103 + - 0.505131 + - - 1.443278 + - 0.164103 + - -0.542489 + - - -0.682636 + - 0.313103 + - 0.505131 + - - -1.443278 + - -0.164103 + - -0.542489 + - - 0.60701 + - -1.398363 + - 0.404624 + - - 1.194848 + - -0.067054 + - 1.440025 + - - -0.60701 + - 1.398363 + - 0.404624 + - - -1.194848 + - 0.067054 + - 1.440025 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index 57e91f49d1..60237ff65f 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -74.04850159948583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.962329 + - -0.116851 + - 0.00027 + - - 1.711482 + - 0.513805 + - 0.000228 + - - 0.644292 + - -0.39614 + - 0.000286 + - - -0.644309 + - 0.39612 + - 0.000236 + - - -1.711498 + - -0.513824 + - 0.000295 + - - -2.962346 + - 0.11683 + - 0.000258 + - - 3.094897 + - -0.745663 + - -0.890054 + - - 3.094898 + - -0.745541 + - 0.890681 + - - 3.723386 + - 0.662078 + - 0.000216 + - - 0.68011 + - -1.043584 + - 0.887435 + - - 0.68011 + - -1.043698 + - -0.886779 + - - -0.680127 + - 1.043565 + - -0.886912 + - - -0.680126 + - 1.043678 + - 0.887302 + - - -3.723402 + - -0.662099 + - 0.000309 + - - -3.094913 + - 0.745638 + - 0.890586 + - - -3.094916 + - 0.745526 + - -0.890149 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index 782acac1e3..4cc734b848 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.000661652457292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.777493 + - -0.431364 + - 0.098059 + - - 0.674741 + - 0.936433 + - -0.351622 + - - -0.674703 + - 0.936351 + - 0.351504 + - - -1.77733 + - -0.431521 + - -0.098256 + - - 1.136388 + - -1.384254 + - -0.591114 + - - 1.22351 + - 1.837954 + - -0.071008 + - - 0.5477 + - 0.951466 + - -1.433403 + - - -0.547663 + - 0.951333 + - 1.433286 + - - -1.223554 + - 1.837838 + - 0.070942 + - - -1.136137 + - -1.384392 + - 0.590861 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index c55bdfcc16..a70b949437 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.61594837261165 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.233188 + - 0.022307 + - 0.0 + - - 0.11393 + - -0.001773 + - 0.0 + - - 1.379543 + - -0.145339 + - 0.0 + - - -1.801294 + - 0.023365 + - -0.925895 + - - -1.801294 + - 0.023365 + - 0.925895 + - - 2.022147 + - 0.737479 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index b3f23ae955..9dfb30112f 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 88.15869436841126 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.308186 + - -2.0e-05 + - 4.0e-06 + - - 1.679227 + - -1.2e-05 + - 2.0e-06 + - - 0.722774 + - 1.451192 + - 1.0e-06 + - - -0.849474 + - 0.696844 + - -1.0e-06 + - - -2.049116 + - 1.397892 + - -3.0e-06 + - - -3.240436 + - 0.695476 + - -5.0e-06 + - - -3.240444 + - -0.695443 + - -5.0e-06 + - - -2.049132 + - -1.397872 + - -4.0e-06 + - - -0.849482 + - -0.696838 + - -2.0e-06 + - - 0.722757 + - -1.451204 + - 0.0 + - - -2.048908 + - 2.480235 + - -2.0e-06 + - - -4.177937 + - 1.235511 + - -6.0e-06 + - - -4.177951 + - -1.235466 + - -7.0e-06 + - - -2.048937 + - -2.480215 + - -4.0e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index bfd0611ace..86dcbd024d 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.62846360797159 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.835017 + - -0.112366 + - 0.0 + - - 0.608829 + - 0.399888 + - 0.0 + - - -0.608831 + - -0.3999 + - 0.0 + - - -1.835018 + - 0.112353 + - 0.0 + - - 2.713565 + - 0.519337 + - 0.0 + - - 1.997741 + - -1.184552 + - 0.0 + - - 0.477973 + - 1.478637 + - 0.0 + - - -0.477974 + - -1.47865 + - 0.0 + - - -2.713566 + - -0.51935 + - 0.0 + - - -1.997743 + - 1.184539 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index fa238b0a10..05154e339f 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 123.47998700408179 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.886172 + - - 0.0 + - 0.0 + - 0.686274 + - - 0.0 + - 0.0 + - -0.686274 + - - 0.0 + - 0.0 + - -1.886172 + - - 0.0 + - 0.0 + - 2.949876 + - - 0.0 + - 0.0 + - -2.949876 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index 8ca66f45c8..4fbc40a59f 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.37087687704721 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.303132 + - 4.7e-05 + - -2.1e-05 + - - 0.678586 + - 1.4e-05 + - -5.0e-06 + - - -0.274888 + - 1.458778 + - 0.06328 + - - -1.874544 + - 0.695201 + - -0.304131 + - - -1.874509 + - -0.695278 + - 0.304175 + - - -0.27483 + - -1.45879 + - -0.063271 + - - -2.657473 + - 1.318899 + - 0.126878 + - - -2.00669 + - 0.653644 + - -1.385495 + - - -2.657421 + - -1.319008 + - -0.126817 + - - -2.006634 + - -0.653727 + - 1.385542 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index f743d4fa7b..f8ce8497c7 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.506480409392217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.989256 + - -0.639763 + - 0.198507 + - - -1.014016 + - 0.513917 + - -0.812608 + - - -0.002302 + - 1.35627 + - -0.048279 + - - 1.014217 + - 0.574954 + - 0.774091 + - - 2.065938 + - -0.561174 + - -0.178851 + - - -2.548783 + - 0.277022 + - 0.999878 + - - -0.503058 + - -0.122878 + - -1.536608 + - - -1.69258 + - 1.155709 + - -1.372796 + - - -0.534715 + - 2.034899 + - 0.626668 + - - 0.525546 + - 1.981829 + - -0.773992 + - - 0.524577 + - 0.006948 + - 1.563412 + - - 1.707839 + - 1.266923 + - 1.251883 + - - 1.179083 + - -1.559953 + - -0.278995 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index c861330136..e6e3181bbd 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.37250312800336 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.222622 + - 0.602664 + - 0.0 + - - 0.084337 + - 1.284062 + - 0.0 + - - -1.133283 + - 0.757382 + - 0.0 + - - -1.154294 + - -0.569083 + - 0.0 + - - -0.089316 + - -1.360181 + - 0.0 + - - 1.069976 + - -0.715155 + - 0.0 + - - 0.155468 + - 2.367186 + - 0.0 + - - -2.127842 + - -1.049102 + - 0.0 + - - 1.972386 + - -1.318374 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index b924637e7b..29ef68f2b4 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.314092630065406 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.518314 + - 0.497051 + - 0.27926 + - - -1.230999 + - 0.142819 + - -0.955673 + - - -0.360618 + - -1.074496 + - -0.668454 + - - 0.360321 + - -1.069635 + - 0.675918 + - - 1.230693 + - 0.14973 + - 0.95433 + - - 2.518006 + - 0.495036 + - -0.28313 + - - -3.168042 + - -0.669975 + - 0.172546 + - - -1.700487 + - 0.044857 + - -1.933685 + - - -0.627697 + - 1.051723 + - -0.98935 + - - 0.374867 + - -1.143684 + - -1.474687 + - - -0.976577 + - -1.976166 + - -0.728241 + - - 0.976286 + - -1.970844 + - 0.742221 + - - -0.375164 + - -1.132998 + - 1.48263 + - - 0.627384 + - 1.05885 + - 0.981436 + - - 1.700181 + - 0.058844 + - 1.933025 + - - 3.167743 + - -0.671184 + - -0.167983 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index 615b2e18a3..a80a950bd5 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {7,S} 12 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.91986435194013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.702804 + - 2.0e-06 + - 0.0 + - - 1.362043 + - 1.0e-06 + - 0.0 + - - 0.69312 + - 1.208253 + - 0.0 + - - -0.693122 + - 1.208252 + - 0.0 + - - -1.362043 + - -1.0e-06 + - 0.0 + - - -2.702804 + - -2.0e-06 + - 0.0 + - - -0.69312 + - -1.208253 + - 0.0 + - - 0.693122 + - -1.208252 + - 0.0 + - - 1.253769 + - 2.132911 + - 0.0 + - - -1.253772 + - 2.132909 + - 0.0 + - - -1.253769 + - -2.132911 + - 0.0 + - - 1.253772 + - -2.132909 + - 0.0 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 0c34647768..010032dc8c 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.43077007321459 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.00052 + - -1.377468 + - -0.280946 + - - -1.161702 + - -0.733247 + - 0.195595 + - - -1.162262 + - 0.732363 + - -0.195581 + - - -0.000524 + - 1.377468 + - 0.280946 + - - 1.161699 + - 0.733247 + - -0.195595 + - - 1.162259 + - -0.732363 + - 0.195581 + - - -1.216529 + - -0.820926 + - 1.29005 + - - -2.016335 + - -1.250769 + - -0.241518 + - - -1.217168 + - 0.820001 + - -1.290036 + - - -2.017284 + - 1.249235 + - 0.241542 + - - 1.216525 + - 0.820926 + - -1.29005 + - - 2.016332 + - 1.250769 + - 0.241518 + - - 1.217165 + - -0.82 + - 1.290036 + - - 2.01728 + - -1.249235 + - -0.241542 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index 4789410b82..2257b87628 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.99549688830745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.851013 + - -0.59625 + - -0.011948 + - - 1.919991 + - 0.335762 + - 0.117269 + - - 0.566087 + - 0.294614 + - -0.518404 + - - -0.566086 + - 0.294534 + - 0.518457 + - - -1.919989 + - 0.335792 + - -0.117211 + - - -2.851016 + - -0.596236 + - 0.011855 + - - 2.686041 + - -1.47885 + - -0.620889 + - - 3.8111 + - -0.51149 + - 0.481455 + - - 2.125307 + - 1.203546 + - 0.740582 + - - 0.445417 + - 1.167789 + - -1.169257 + - - 0.477608 + - -0.589411 + - -1.154543 + - - -0.477612 + - -0.589593 + - 1.154454 + - - -0.445411 + - 1.167605 + - 1.169449 + - - -2.125301 + - 1.203677 + - -0.740383 + - - -3.811102 + - -0.511391 + - -0.481536 + - - -2.68605 + - -1.478935 + - 0.620654 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index 54d127cce5..21de509441 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.36822575834282 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.43735 + - -1.096732 + - 0.0 + - - -1.113121 + - 0.030378 + - 0.0 + - - -0.354179 + - 1.154948 + - 0.0 + - - 0.867617 + - 0.677522 + - 0.0 + - - 0.833806 + - -0.662098 + - 0.0 + - - -2.191077 + - 0.044305 + - 0.0 + - - 1.782032 + - 1.249193 + - 0.0 + - - 1.592746 + - -1.319272 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index 1328a1553a..5c1aaed7cd 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.13360370953227 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.994427 + - 0.513172 + - 0.0 + - - -0.102569 + - 1.220551 + - 0.0 + - - -1.124095 + - 0.307039 + - 0.0 + - - -0.629994 + - -0.962923 + - 0.0 + - - 0.732828 + - -0.817541 + - 0.0 + - - 1.99959 + - 0.904661 + - 0.0 + - - -2.156625 + - 0.615569 + - 0.0 + - - -1.106603 + - -1.927381 + - 0.0 + - - 1.40992 + - -1.557362 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 8f54f24af0..5bc18b0e6e 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.995011627810456 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.999753 + - 0.408417 + - 0.0 + - - -0.080018 + - 1.194253 + - 0.0 + - - -1.09977 + - 0.353271 + - 0.0 + - - -0.670472 + - -0.986666 + - 0.0 + - - 0.699247 + - -0.905645 + - 0.0 + - - 1.910158 + - 0.829409 + - 0.0 + - - -2.107846 + - 0.736295 + - 0.0 + - - -1.271395 + - -1.879182 + - 0.0 + - - 1.463781 + - -1.664275 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index 9020779c1b..692fa509be 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.171111647968505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.935091 + - -1.497255 + - 0.259074 + - - -0.714028 + - -0.126964 + - -0.365318 + - - -1.909036 + - 0.790805 + - -0.139979 + - - 0.755958 + - 0.724106 + - 0.292632 + - - 2.07256 + - -0.36644 + - -0.27217 + - - -0.093204 + - -2.16703 + - 0.081489 + - - -1.078156 + - -1.407082 + - 1.337602 + - - -1.825438 + - -1.965267 + - -0.169062 + - - -0.553833 + - -0.240839 + - -1.441176 + - - -2.073837 + - 0.956332 + - 0.927198 + - - -1.763212 + - 1.759864 + - -0.618089 + - - -2.811564 + - 0.335359 + - -0.552336 + - - 3.013698 + - 0.133962 + - -0.048112 + - - 2.059046 + - -1.32642 + - 0.242771 + - - 2.010786 + - -0.524469 + - -1.349625 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index ca0cac8c4a..7beaa922e8 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.119124970282755 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.073638 + - -0.108164 + - 0.021496 + - - -0.509694 + - 0.994874 + - -0.286801 + - - -1.736713 + - 0.38182 + - 0.353029 + - - -2.104807 + - -0.846914 + - -0.214407 + - - -0.617489 + - 1.064479 + - -1.366043 + - - -0.285614 + - 1.971767 + - 0.134653 + - - -2.574366 + - 1.062738 + - 0.181095 + - - -1.588778 + - 0.300285 + - 1.436442 + - - -1.382022 + - -1.466632 + - -0.083621 + isotopes: + - 79 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Br + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index bbdb95766c..e30be203fc 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.24116403529793 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.221974 + - 1.54899 + - 0.013685 + - - 0.241785 + - 0.43231 + - 0.345254 + - - 0.96611 + - -1.212106 + - 0.007807 + - - -1.110467 + - 0.640732 + - -0.336142 + - - -2.206487 + - -0.311152 + - 0.117316 + - - 2.175693 + - 1.401678 + - 0.519116 + - - 1.410407 + - 1.587531 + - -1.062101 + - - 0.812222 + - 2.51606 + - 0.315977 + - - 0.086699 + - 0.405218 + - 1.428035 + - - 1.176088 + - -1.014794 + - -1.301946 + - - -0.971967 + - 0.566056 + - -1.419699 + - - -1.421479 + - 1.67199 + - -0.138329 + - - -2.379817 + - -0.221619 + - 1.19249 + - - -1.939292 + - -1.34701 + - -0.093448 + - - -3.146044 + - -0.090353 + - -0.391072 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 44d963deff..92c4a41e8c 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.89317379747558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.056553 + - -0.000414 + - -0.000267 + - - 0.599296 + - -0.000156 + - -0.000272 + - - -0.599203 + - 8.1e-05 + - -0.000242 + - - -2.05646 + - 0.000415 + - -0.000174 + - - 2.44604 + - 0.8741 + - -0.524221 + - - 2.445744 + - -0.891539 + - -0.495669 + - - 2.445866 + - 0.016005 + - 1.019123 + - - -2.445612 + - 0.863886 + - -0.542375 + - - -2.445723 + - 0.038412 + - 1.018661 + - - -2.44604 + - -0.900764 + - -0.476725 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index ae6d309cf2..7922146a0f 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 C u0 p0 c0 {1,T} {3,S} 6 C u0 p0 c0 {2,T} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.42614328471402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 3.122674 + - - 0.0 + - 0.0 + - 1.972253 + - - 0.0 + - 0.0 + - 0.600231 + - - 0.0 + - 0.0 + - -0.600231 + - - 0.0 + - 0.0 + - -1.972253 + - - 0.0 + - 0.0 + - -3.122674 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 81ac060a1e..da3e324826 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.739387284726426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.337888 + - 1.445407 + - -0.009301 + - - 0.272468 + - 0.432745 + - 0.357174 + - - 0.870852 + - -1.227618 + - -0.059208 + - - -1.059456 + - 0.69821 + - -0.325158 + - - -2.192933 + - -0.214287 + - 0.117243 + - - 1.50576 + - 1.454296 + - -1.087308 + - - 2.2818 + - 1.22169 + - 0.485948 + - - 1.013042 + - 2.442362 + - 0.29783 + - - 0.135301 + - 0.403013 + - 1.438551 + - - -0.917608 + - 0.633586 + - -1.407365 + - - -1.320543 + - 1.73875 + - -0.10527 + - - -2.351323 + - -0.146982 + - 1.196056 + - - -3.125202 + - 0.063849 + - -0.375613 + - - -1.97796 + - -1.254746 + - -0.126631 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 5a9d9a6255..1f3ba23dc8 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.06618409507009 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.415246 + - -0.27413 + - -0.066374 + - - 0.098926 + - 0.897597 + - 0.285147 + - - -1.204467 + - 0.443183 + - -0.335978 + - - -1.683632 + - -0.757892 + - 0.208452 + - - 0.413886 + - 1.85813 + - -0.117717 + - - 0.017459 + - 0.955517 + - 1.368263 + - - -1.960338 + - 1.203402 + - -0.125173 + - - -1.088542 + - 0.376058 + - -1.424447 + - - -1.021246 + - -1.4375 + - 0.058966 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index 7a4ce93b87..e97e0c37c0 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.4729026974419193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.229746 + - -0.273661 + - 0.01459 + - - -0.010321 + - 0.533225 + - -0.026015 + - - -1.187642 + - -0.252098 + - -0.051199 + - - 1.269939 + - -1.214851 + - -0.518552 + - - 2.141441 + - 0.130953 + - 0.432729 + - - -0.050959 + - 1.13652 + - -0.942833 + - - -0.02739 + - 1.245524 + - 0.810539 + - - -1.155393 + - -0.856014 + - 0.692927 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index 04040d6929..daf039eea9 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.92708288157327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.622955 + - -1.444424 + - -0.102404 + - - -0.418041 + - 0.006054 + - 0.31652 + - - 0.690845 + - 0.598639 + - -0.334095 + - - 1.941368 + - 0.122141 + - 0.078978 + - - -1.622822 + - 0.864679 + - -0.014429 + - - -0.760105 + - -1.504563 + - -1.184096 + - - 0.224424 + - -2.07259 + - 0.174657 + - - -1.510314 + - -1.854435 + - 0.382873 + - - -0.241982 + - 0.03886 + - 1.403033 + - - 2.046771 + - 0.167397 + - 1.171565 + - - 2.696571 + - 0.764679 + - -0.372257 + - - 2.126299 + - -0.909094 + - -0.244263 + - - -2.512064 + - 0.490409 + - 0.49497 + - - -1.80836 + - 0.851965 + - -1.090241 + - - -1.450953 + - 1.896261 + - 0.292615 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index c6cfb4f38e..e8f9a6691e 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.800804294769215 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.980518 + - -1.345909 + - 0.078105 + - - 1.442887 + - -0.057441 + - -0.531761 + - - 0.556372 + - 0.769898 + - 0.400897 + - - 0.126828 + - 2.070682 + - -0.268493 + - - -0.641657 + - -0.009051 + - 0.953598 + - - -1.832854 + - -0.642042 + - -0.268836 + - - 1.18362 + - -2.061815 + - 0.291797 + - - 2.506047 + - -1.148378 + - 1.015695 + - - 2.681865 + - -1.834628 + - -0.599518 + - - 0.884874 + - -0.282266 + - -1.446058 + - - 2.283005 + - 0.570575 + - -0.840636 + - - 1.159473 + - 1.025754 + - 1.281864 + - - -0.449127 + - 2.697435 + - 0.415789 + - - -0.494433 + - 1.86871 + - -1.14328 + - - 0.997016 + - 2.642385 + - -0.596051 + - - -1.238195 + - 0.644994 + - 1.591898 + - - -0.315544 + - -0.841516 + - 1.575651 + - - -1.068352 + - -1.625487 + - -0.760114 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 9e52e0a6b9..14f0954b86 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.69773884134307 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.721081 + - -0.783273 + - 0.00653 + - - -0.46028 + - 0.001863 + - -0.340456 + - - -0.585019 + - 1.455689 + - 0.101731 + - - 0.769951 + - -0.680709 + - 0.272335 + - - 2.071482 + - -0.118568 + - -0.049989 + - - -1.650094 + - -1.819684 + - -0.330457 + - - -2.604798 + - -0.339116 + - -0.455286 + - - -1.882363 + - -0.794646 + - 1.088367 + - - -0.334921 + - -0.015041 + - -1.430384 + - - -1.462611 + - 1.92826 + - -0.343348 + - - -0.68823 + - 1.518958 + - 1.189331 + - - 0.286426 + - 2.045243 + - -0.18942 + - - 0.775159 + - -1.731193 + - -0.032978 + - - 0.665544 + - -0.681406 + - 1.362842 + - - 2.164877 + - 0.820853 + - 0.310505 + - - 2.205489 + - -0.072134 + - -1.051737 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index d74a466e13..0cf0bad27e 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.04788657725333 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.999023 + - -1.45931 + - -0.096107 + - - -0.877957 + - -0.002135 + - 0.333863 + - - -2.160569 + - 0.765232 + - 0.018336 + - - 0.307085 + - 0.699907 + - -0.329231 + - - 1.956511 + - 0.082329 + - 0.115049 + - - -1.872243 + - -1.926438 + - 0.362354 + - - -1.112981 + - -1.53374 + - -1.181965 + - - -0.122748 + - -2.038971 + - 0.196807 + - - -0.714167 + - 0.024977 + - 1.415524 + - - -3.019431 + - 0.306709 + - 0.511479 + - - -2.09698 + - 1.803642 + - 0.350012 + - - -2.357343 + - 0.767539 + - -1.05747 + - - 0.328646 + - 1.749621 + - -0.030558 + - - 0.203077 + - 0.68148 + - -1.416281 + - - 1.91284 + - -1.060404 + - -0.580581 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index 1f67dcfffd..3d58277c7c 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.37957388636932 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.693638 + - 0.798836 + - 0.008156 + - - -0.446318 + - -0.007598 + - -0.338327 + - - -0.569893 + - -1.452933 + - 0.131232 + - - 0.784621 + - 0.661849 + - 0.250107 + - - 1.941915 + - -0.023356 + - -0.189461 + - - -1.6265 + - 1.824264 + - -0.361662 + - - -2.583214 + - 0.342516 + - -0.428898 + - - -1.842145 + - 0.840211 + - 1.091058 + - - -0.31992 + - -0.005685 + - -1.425952 + - - 0.326839 + - -2.021834 + - -0.111987 + - - -0.71434 + - -1.492244 + - 1.215212 + - - -1.426467 + - -1.94158 + - -0.337233 + - - 0.71377 + - 0.644396 + - 1.347584 + - - 0.814556 + - 1.712724 + - -0.066507 + - - 2.71105 + - 0.371344 + - 0.220753 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index ba5611b185..62e3800492 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.811548694213489 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.460605 + - -1.520632 + - -0.190204 + - - -0.429626 + - -0.008256 + - 0.030019 + - - -0.491802 + - 0.234789 + - 1.470766 + - - -1.647854 + - 0.635469 + - -0.622054 + - - 0.845646 + - 0.589117 + - -0.598097 + - - 2.052195 + - 0.055009 + - 0.022313 + - - -1.393472 + - -1.933072 + - 0.19441 + - - 0.358243 + - -2.00855 + - 0.342764 + - - -0.379025 + - -1.766047 + - -1.252167 + - - 0.40832 + - -0.006551 + - 1.872537 + - - -0.628311 + - 1.223503 + - 1.646876 + - - -1.637312 + - 1.720507 + - -0.484366 + - - -2.562662 + - 0.245319 + - -0.174456 + - - -1.672328 + - 0.433671 + - -1.69467 + - - 0.815452 + - 0.43782 + - -1.686922 + - - 0.830082 + - 1.668802 + - -0.42486 + - - 2.279115 + - -0.858054 + - -0.346603 + - - 2.846477 + - 0.653119 + - -0.150891 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index d8e0e6ddc3..496b3a9319 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.823834000631607 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.796954 + - 0.924545 + - 1.260793 + - - 0.663707 + - 0.082714 + - -0.005795 + - - -0.918097 + - -0.853904 + - -0.013079 + - - -2.168886 + - 0.440288 + - 0.012488 + - - 1.743793 + - -0.99912 + - -0.027329 + - - 0.785636 + - 0.963163 + - -1.247013 + - - 1.775385 + - 1.412736 + - 1.279784 + - - 0.040081 + - 1.709267 + - 1.304463 + - - 0.702792 + - 0.3052 + - 2.153366 + - - -3.130289 + - -0.072144 + - 0.008936 + - - -2.116163 + - 1.076547 + - -0.870344 + - - -2.108113 + - 1.049077 + - 0.913977 + - - 2.731009 + - -0.531051 + - -0.024576 + - - 1.671165 + - -1.64646 + - 0.848313 + - - 1.663176 + - -1.619201 + - -0.921797 + - - 0.028508 + - 1.748753 + - -1.259667 + - - 1.763923 + - 1.451843 + - -1.259793 + - - 0.683334 + - 0.371582 + - -2.157346 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index c4023cd0dc..a101d616d4 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.699886143316444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.123185 + - -0.842627 + - -1.452633 + - - -0.244402 + - -0.386814 + - 0.001403 + - - -0.9461 + - 1.31603 + - -0.071772 + - - -1.20877 + - -1.303213 + - 0.751164 + - - 1.118917 + - -0.395893 + - 0.711952 + - - 2.238952 + - 0.387392 + - 0.043414 + - - 0.478893 + - -0.15524 + - -2.047309 + - - 0.35136 + - -1.826426 + - -1.486981 + - - -1.106862 + - -0.922327 + - -1.917462 + - - -1.071988 + - 1.49082 + - 1.250991 + - - -0.834505 + - -2.330949 + - 0.736042 + - - -2.198281 + - -1.288475 + - 0.29412 + - - -1.309789 + - -0.999015 + - 1.794958 + - - 1.421854 + - -1.444684 + - 0.809977 + - - 0.973071 + - -0.026299 + - 1.731267 + - - 1.947582 + - 1.425691 + - -0.120298 + - - 2.513797 + - -0.044479 + - -0.920165 + - - 3.13103 + - 0.379884 + - 0.671203 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index 79823f4217..266e6265e9 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.124221386734142 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.253038 + - -0.802473 + - 0.334829 + - - 4.2e-05 + - -0.004688 + - -0.018191 + - - 0.001234 + - 0.195827 + - -1.471382 + - - 0.003816 + - 1.321983 + - 0.751822 + - - 1.247916 + - -0.81016 + - 0.335818 + - - -1.264724 + - -1.748581 + - -0.207464 + - - -2.154972 + - -0.245302 + - 0.067446 + - - -1.293715 + - -1.009784 + - 1.405777 + - - -0.810603 + - 0.733105 + - -1.751663 + - - 0.816581 + - 0.728101 + - -1.75102 + - - -0.878731 + - 1.915143 + - 0.499285 + - - 0.890191 + - 1.909706 + - 0.499984 + - - 0.002889 + - 1.159254 + - 1.83232 + - - 1.254213 + - -1.756323 + - -0.206467 + - - 2.153468 + - -0.258545 + - 0.069149 + - - 1.28647 + - -1.017714 + - 1.406798 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index f6ac85fc1b..de02d757d7 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.197338788520977 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.836574 + - 0.722667 + - 1.253044 + - - 0.341434 + - 0.005156 + - 0.000111 + - - -1.498308 + - -0.074501 + - 0.000201 + - - 0.836637 + - 0.718402 + - -1.255229 + - - 0.812003 + - -1.448873 + - 0.002595 + - - 0.491053 + - 1.757903 + - 1.276479 + - - 0.482345 + - 0.224667 + - 2.155834 + - - 1.930322 + - 0.732812 + - 1.268671 + - - -1.715183 + - 1.247932 + - -0.002051 + - - 0.482454 + - 0.217335 + - -2.156338 + - - 0.491115 + - 1.753552 + - -1.282202 + - - 1.930385 + - 0.728496 + - -1.270835 + - - 0.45832 + - -1.978087 + - 0.889006 + - - 1.904016 + - -1.47761 + - 0.002671 + - - 0.458365 + - -1.981098 + - -0.882029 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index 7385f7070a..723f75710e 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 80.70434244098098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.994768 + - 0.036973 + - 0.000136 + - - 0.550648 + - 0.01631 + - -5.7e-05 + - - -0.189039 + - 1.104916 + - 0.001064 + - - -1.405654 + - 0.593059 + - 0.000359 + - - -1.397013 + - -0.750263 + - -0.001127 + - - -0.143364 + - -1.097984 + - -0.001369 + - - 2.351096 + - 0.551068 + - 0.8906 + - - 2.351302 + - 0.5531 + - -0.889069 + - - 2.334032 + - -0.994774 + - -0.001002 + - - -2.301116 + - 1.190361 + - 0.000917 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index c5dd857749..84595f6ca4 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.900217596262884 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.369731 + - -1.165481 + - 0.358891 + - - 0.609775 + - 0.157316 + - 0.437321 + - - 1.327938 + - 1.261029 + - -0.336975 + - - -0.789627 + - -0.031617 + - -0.137445 + - - -1.818535 + - 0.196543 + - 0.720002 + - - -0.974416 + - -0.3649 + - -1.28855 + - - 0.872534 + - -1.947486 + - 0.935546 + - - 1.433352 + - -1.496269 + - -0.678245 + - - 2.381694 + - -1.044162 + - 0.74897 + - - 0.530779 + - 0.456958 + - 1.486931 + - - 0.800866 + - 2.21349 + - -0.257725 + - - 1.390461 + - 0.993902 + - -1.392368 + - - 2.339647 + - 1.397085 + - 0.048877 + - - -1.668954 + - 0.471869 + - 1.671123 + - - -2.757811 + - 0.083535 + - 0.382363 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index 15e5f8d19d..15eeb41e51 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.147510129487916 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.085737 + - 1.263166 + - -0.111863 + - - 0.399442 + - -1.9e-05 + - 0.389015 + - - 1.085683 + - -1.263256 + - -0.111805 + - - -1.388817 + - 1.0e-05 + - 0.016611 + - - 0.601601 + - 2.158364 + - 0.276855 + - - 1.057278 + - 1.308142 + - -1.203326 + - - 2.134504 + - 1.271968 + - 0.196039 + - - 0.411464 + - 6.0e-06 + - 1.481945 + - - 0.601509 + - -2.158416 + - 0.276954 + - - 1.057223 + - -1.30828 + - -1.203266 + - - 2.13445 + - -1.272089 + - 0.196098 + - - -1.26605 + - -2.5e-05 + - -1.318739 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index 814b6e5458..833878020c 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.67925634826353 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.179919 + - -0.791829 + - 0.102435 + - - 0.002486 + - 0.044955 + - -0.361834 + - - -0.065112 + - 1.364492 + - 0.160577 + - - 1.328222 + - -0.533256 + - 0.089168 + - - -1.192882 + - -0.852613 + - 1.192587 + - - -2.125042 + - -0.35393 + - -0.229005 + - - -1.122776 + - -1.803889 + - -0.302983 + - - -0.005713 + - 0.088761 + - -1.460029 + - - -0.909174 + - 1.747591 + - -0.082663 + - - 1.467564 + - -1.536067 + - -0.317468 + - - 1.361207 + - -0.590515 + - 1.179046 + - - 2.151716 + - 0.096975 + - -0.246855 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index 1fe2c02d76..8c3d8f6296 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 91.67167695252715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.251864 + - -5.0e-06 + - -4.0e-05 + - - -0.114347 + - 3.1e-05 + - -9.1e-05 + - - -1.331561 + - 6.2e-05 + - -0.000137 + - - 1.802591 + - 0.930496 + - -1.9e-05 + - - 1.802543 + - -0.930534 + - -1.9e-05 + - - -2.394873 + - 9.0e-05 + - -0.000177 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index 2fd44dc187..b0ffd0fe0a 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.995979567055418 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.806117 + - -1.519654 + - 0.225496 + - - -0.794398 + - -0.005876 + - 0.012178 + - - -0.870428 + - 0.710202 + - 1.360417 + - - -2.002046 + - 0.392356 + - -0.843569 + - - 0.463161 + - 0.425079 + - -0.76271 + - - 2.079232 + - 0.083071 + - -0.004044 + - - -1.743168 + - -1.831334 + - 0.691485 + - - 0.009413 + - -1.834228 + - 0.878896 + - - -0.711334 + - -2.052791 + - -0.72448 + - - -0.896558 + - 1.794678 + - 1.226644 + - - -1.775194 + - 0.416865 + - 1.897131 + - - -0.009575 + - 0.466259 + - 1.984327 + - - -2.015821 + - 1.469083 + - -1.029316 + - - -2.933622 + - 0.128033 + - -0.338815 + - - -1.988002 + - -0.117448 + - -1.810021 + - - 0.45377 + - 1.509471 + - -0.893348 + - - 0.45581 + - -0.014466 + - -1.761311 + - - 2.104844 + - -1.234751 + - -0.237032 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 1e0f18f2e2..71354ef4ab 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.903713013180234 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.054581 + - -1.25561 + - 0.214206 + - - -1.372688 + - -0.576043 + - -0.171918 + - - -1.169143 + - 0.898281 + - 0.048466 + - - 0.101187 + - 1.277315 + - 0.086002 + - - 1.269186 + - -0.025542 + - -0.052686 + - - 0.155946 + - -2.144598 + - -0.37614 + - - -0.052345 + - -1.524752 + - 1.271082 + - - -2.19947 + - -0.979419 + - 0.415239 + - - -1.60951 + - -0.75639 + - -1.22713 + - - -1.996076 + - 1.593803 + - 0.096965 + - - 0.460266 + - 2.29315 + - 0.168751 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index 2412fa8366..e8575aca29 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.10609188750444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.975389 + - -1.201263 + - 0.838469 + - - -0.702244 + - -0.319668 + - -0.37875 + - - -1.805226 + - 0.724993 + - -0.53428 + - - 0.702255 + - 0.319662 + - -0.378743 + - - 1.80524 + - -0.725001 + - -0.534236 + - - 0.975379 + - 1.201277 + - 0.838467 + - - -1.942067 + - -1.698661 + - 0.738032 + - - -0.218005 + - -1.976566 + - 0.962996 + - - -1.007131 + - -0.609771 + - 1.756446 + - - -0.739768 + - -0.96373 + - -1.264989 + - - -1.877731 + - 1.364153 + - 0.34879 + - - -2.776773 + - 0.245032 + - -0.668289 + - - -1.625539 + - 1.366882 + - -1.399605 + - - 0.739795 + - 0.963709 + - -1.264991 + - - 1.877729 + - -1.364147 + - 0.348845 + - - 2.776789 + - -0.245043 + - -0.668235 + - - 1.625569 + - -1.366904 + - -1.399554 + - - 1.007105 + - 0.6098 + - 1.756453 + - - 0.217992 + - 1.976581 + - 0.962967 + - - 1.942058 + - 1.698674 + - 0.738039 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index 6d07f1d9c9..85430ac8d2 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.346808804176074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.004047 + - -1.340756 + - 0.000136 + - - -1.240131 + - -1.8e-05 + - 0.000268 + - - -0.004086 + - 1.340756 + - 0.000135 + - - 1.329275 + - 0.660843 + - -9.0e-06 + - - 1.329295 + - -0.660804 + - -8.0e-06 + - - -0.134414 + - -1.97033 + - -0.882518 + - - -0.134223 + - -1.970329 + - 0.88282 + - - -0.134281 + - 1.970326 + - 0.882818 + - - -0.134471 + - 1.970325 + - -0.88252 + - - 2.235653 + - 1.254168 + - -0.000107 + - - 2.23569 + - -1.254102 + - -0.000105 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index c41f3d3327..c7e15fcc10 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.484596291595294 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.434029 + - 1.174972 + - 0.171054 + - - 0.978893 + - 0.988231 + - -0.223753 + - - 0.609446 + - -0.776708 + - -0.388143 + - - 0.740783 + - -1.37577 + - 0.959957 + - - -1.18151 + - -0.622709 + - -0.732686 + - - -1.947637 + - 0.00039 + - 0.381628 + - - -2.690971 + - 1.089343 + - 0.258197 + - - 2.652657 + - 2.235187 + - 0.30244 + - - 3.108771 + - 0.780487 + - -0.590692 + - - 2.640608 + - 0.663409 + - 1.111141 + - - 0.755399 + - 1.447306 + - -1.190211 + - - 0.302136 + - 1.397661 + - 0.527601 + - - -1.491733 + - -1.657945 + - -0.892154 + - - -1.287119 + - -0.079926 + - -1.674489 + - - -1.85634 + - -0.492981 + - 1.343434 + - - -2.795449 + - 1.604169 + - -0.691022 + - - -3.230569 + - 1.500057 + - 1.102067 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index b537fcafda..bbdea4f136 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.89743961292637 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.397179 + - -1.423351 + - -0.313309 + - - -1.155896 + - -0.040939 + - 0.286912 + - - -2.47913 + - 0.676063 + - 0.53872 + - - -0.251499 + - 0.825675 + - -0.591355 + - - 1.115546 + - 0.242846 + - -0.927385 + - - 2.21145 + - -0.053992 + - 0.493266 + - - -2.082113 + - -2.001755 + - 0.309427 + - - -0.474733 + - -2.000017 + - -0.406948 + - - -1.841795 + - -1.340781 + - -1.30947 + - - -0.659436 + - -0.168751 + - 1.254443 + - - -3.117561 + - 0.099796 + - 1.211036 + - - -3.025614 + - 0.820519 + - -0.397698 + - - -2.318043 + - 1.658576 + - 0.986852 + - - -0.769413 + - 1.020269 + - -1.538922 + - - -0.110753 + - 1.794827 + - -0.105084 + - - 1.02955 + - -0.678881 + - -1.502075 + - - 1.672152 + - 0.947072 + - -1.546995 + - - 1.535994 + - -1.082435 + - 1.021709 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index c9f0780489..a98d0ac08d 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.217094728499276 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.168574 + - 1.611005 + - 0.424493 + - - 0.447326 + - 0.279239 + - 0.5869 + - - 1.344904 + - -1.066324 + - -0.268178 + - - -1.054046 + - 0.354961 + - 0.250441 + - - -1.337632 + - 0.644681 + - -1.220057 + - - -1.804213 + - -0.889988 + - 0.710889 + - - 1.208819 + - 1.918677 + - -0.621942 + - - 0.649579 + - 2.393187 + - 0.984487 + - - 2.192483 + - 1.543753 + - 0.790457 + - - 0.526664 + - -0.024677 + - 1.634443 + - - 1.41917 + - -0.476863 + - -1.469126 + - - -1.430043 + - 1.203981 + - 0.834562 + - - -1.023215 + - -0.192021 + - -1.847833 + - - -2.408033 + - 0.788241 + - -1.376134 + - - -0.831101 + - 1.545974 + - -1.569228 + - - -2.876695 + - -0.776722 + - 0.542537 + - - -1.649264 + - -1.076339 + - 1.776022 + - - -1.465918 + - -1.770652 + - 0.161497 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index dc76d94d17..ecf2737ebe 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.885864026818524 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.943946 + - -0.506915 + - 0.450166 + - - 0.74766 + - 0.255989 + - -0.065736 + - - -0.620237 + - -0.233599 + - 0.393662 + - - -1.074981 + - -1.350998 + - -0.554423 + - - -1.636052 + - 0.898462 + - 0.444952 + - - 0.869632 + - 1.195222 + - -0.810912 + - - 2.834936 + - -0.240956 + - -0.113847 + - - 1.774506 + - -1.5843 + - 0.407481 + - - 2.094068 + - -0.248034 + - 1.501921 + - - -0.498795 + - -0.666135 + - 1.392165 + - - -0.359757 + - -2.174648 + - -0.592386 + - - -2.033513 + - -1.754879 + - -0.225631 + - - -1.198817 + - -0.959472 + - -1.56592 + - - -1.750434 + - 1.352158 + - -0.539594 + - - -1.32338 + - 1.681943 + - 1.136429 + - - -2.607229 + - 0.521224 + - 0.769908 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index c3e540f469..1f847dd659 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.7648710984407258 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.577819 + - -0.022453 + - 4.8e-05 + - - 1.261898 + - 0.738299 + - 1.0e-05 + - - 0.0 + - -0.088049 + - 1.3e-05 + - - -1.261897 + - 0.7383 + - -2.4e-05 + - - -2.577818 + - -0.022452 + - -2.3e-05 + - - 0.0 + - -1.415348 + - 4.6e-05 + - - 2.670578 + - -0.657708 + - -0.882678 + - - 3.418045 + - 0.673087 + - 4.2e-05 + - - 2.670553 + - -0.657661 + - 0.882812 + - - 1.227225 + - 1.404771 + - 0.86944 + - - 1.227249 + - 1.404725 + - -0.869457 + - - -1.227224 + - 1.404728 + - -0.869488 + - - -1.227247 + - 1.404769 + - 0.86941 + - - -2.670553 + - -0.657705 + - -0.882754 + - - -2.670577 + - -0.657663 + - 0.882736 + - - -3.418044 + - 0.673089 + - -5.1e-05 + - - 0.919194 + - -1.98619 + - 7.3e-05 + - - -0.919194 + - -1.98619 + - 4.8e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 4773cc649d..461a2213b0 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.606115400294605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.120661 + - 0.025673 + - -3.0e-06 + - - 0.631509 + - 0.025421 + - -0.00013 + - - -0.030939 + - -1.097295 + - -0.000906 + - - -1.365787 + - -0.760062 + - -0.000802 + - - -1.475108 + - 0.566454 + - 3.9e-05 + - - -0.25481 + - 1.139427 + - 0.000509 + - - 2.504769 + - 0.541675 + - -0.881234 + - - 2.504618 + - 0.540524 + - 0.881967 + - - 2.494135 + - -0.996558 + - -0.000638 + - - -2.478024 + - 0.960898 + - 0.000207 + - - -0.010271 + - 2.187062 + - 0.0012 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index 413d5529c7..50e3ad6d77 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.760868141993324 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.48676 + - -1.229358 + - 0.296937 + - - -0.882943 + - -1.008343 + - -0.320674 + - - -1.433226 + - 0.346045 + - 0.120939 + - - -0.339765 + - 1.372884 + - 0.059269 + - - 0.938193 + - 1.033667 + - -0.074393 + - - 1.418094 + - -0.231442 + - -0.099762 + - - 0.411437 + - -1.216685 + - 1.391206 + - - 0.922179 + - -2.179282 + - -0.00991 + - - -0.7854 + - -1.034338 + - -1.408782 + - - -1.547764 + - -1.823796 + - -0.030567 + - - -2.263439 + - 0.644263 + - -0.523782 + - - -1.842671 + - 0.278199 + - 1.134362 + - - -0.588081 + - 2.425202 + - 0.084632 + - - 1.734122 + - 1.759079 + - -0.184432 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index a3c4ad5b0b..876dd98043 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {6,S} 10 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.08995508514984 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.208782 + - -0.187739 + - 0.0 + - - 1.044869 + - -0.006739 + - 0.0 + - - 0.053054 + - 1.148828 + - 0.0 + - - 0.042278 + - -0.959871 + - 0.0 + - - -0.948879 + - 0.029271 + - 0.0 + - - -2.248602 + - -0.155877 + - 0.0 + - - 0.087187 + - 1.7689 + - -0.893828 + - - 0.087187 + - 1.7689 + - 0.893828 + - - -2.912295 + - 0.69593 + - 0.0 + - - -2.669803 + - -1.151155 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index 5adf37cc2b..14af90c220 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.471786932433 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.42969 + - -0.166134 + - -7.5e-05 + - - 0.942766 + - -0.035405 + - -1.3e-05 + - - 0.045955 + - -1.058278 + - 0.000277 + - - -1.549462 + - -0.447252 + - 0.000239 + - - -0.911685 + - 1.14381 + - -0.000165 + - - 0.379535 + - 1.216855 + - -0.000264 + - - 2.73347 + - -1.212246 + - 0.000148 + - - 2.852944 + - 0.321398 + - 0.87958 + - - 2.852834 + - 0.320991 + - -0.88001 + - - 0.247219 + - -2.116856 + - 0.000506 + - - -1.56185 + - 2.007335 + - -0.000321 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index ed6cca066e..351e674320 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 87.35239471267352 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.21934 + - -0.148485 + - 0.0 + - - 2.076485 + - -0.042811 + - 0.0 + - - 0.649027 + - 0.046375 + - 0.0 + - - -0.177953 + - -1.038153 + - 0.0 + - - -1.793199 + - -0.513228 + - 0.0 + - - -1.24862 + - 1.117063 + - 0.0 + - - 0.034152 + - 1.269628 + - 0.0 + - - 0.096879 + - -2.079719 + - 0.0 + - - -1.94865 + - 1.940214 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index 4b23f12485..009ac3e1e4 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.868792849367168 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.147334 + - 0.006828 + - -0.003303 + - - 0.666099 + - 0.10626 + - -0.001268 + - - -0.017914 + - 1.168 + - 0.030174 + - - -1.423318 + - 0.767772 + - 0.017243 + - - -1.388133 + - -0.773083 + - -0.028965 + - - 0.012884 + - -1.081702 + - -0.037362 + - - 2.484595 + - -0.515526 + - -0.899685 + - - 2.579888 + - 1.002798 + - 0.026882 + - - 2.483466 + - -0.568384 + - 0.860552 + - - -1.925227 + - 1.147559 + - 0.908859 + - - -1.924067 + - 1.200351 + - -0.850661 + - - -1.836807 + - -1.191454 + - -0.930192 + - - -1.837898 + - -1.24471 + - 0.84501 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index 57df01df3b..6b902f9e25 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.708510290482387 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.093855 + - 0.013541 + - 0.000126 + - - 0.61441 + - 0.107907 + - 0.000199 + - - -0.254938 + - 1.146393 + - -0.000852 + - - -1.52201 + - 0.514109 + - 5.0e-06 + - - -1.419103 + - -0.781928 + - 0.001435 + - - -0.066704 + - -1.042387 + - 0.001562 + - - 2.444834 + - -0.524845 + - -0.881507 + - - 2.445049 + - -0.522845 + - 0.882892 + - - 2.530507 + - 1.010219 + - -0.001056 + - - -0.028041 + - 2.197663 + - -0.002049 + - - -2.504393 + - 0.960846 + - -0.000374 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index 733ea4a788..244002e7da 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.02273486537135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.162091 + - -0.148596 + - 3.3e-05 + - - -0.234454 + - 0.395556 + - 5.0e-06 + - - -1.228722 + - -0.274831 + - -0.000732 + - - 1.69577 + - 0.224407 + - 0.878148 + - - 1.696274 + - 0.225605 + - -0.877265 + - - 1.154481 + - -1.236633 + - -0.000712 + - - -0.307982 + - 1.50384 + - 0.000734 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index 4a5e9a4e9b..087f0d9d65 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.7700932932526345 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.828241 + - -0.094066 + - 5.0e-06 + - - 0.415077 + - 0.373998 + - 9.1e-05 + - - -0.532793 + - -0.462479 + - -0.000118 + - - -1.771995 + - 0.16358 + - 7.0e-06 + - - 2.355365 + - 0.282936 + - 0.879515 + - - 2.355393 + - 0.283345 + - -0.879312 + - - 1.869706 + - -1.181972 + - -0.000247 + - - 0.200245 + - 1.443282 + - 0.000337 + - - -2.387169 + - -0.571683 + - -0.000175 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index 3c8b9fcf7b..2b0117c12a 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -95.96084410982996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.387826 + - -0.122781 + - 0.000492 + - - -0.09087 + - 0.124925 + - -0.002328 + - - -0.624747 + - 1.198834 + - -0.013104 + - - 1.915937 + - 0.825878 + - -0.00878 + - - 1.662667 + - -0.697195 + - 0.885627 + - - 1.6631 + - -0.714622 + - -0.87295 + - - -0.788823 + - -1.02642 + - 0.008912 + - - -1.72374 + - -0.787331 + - 0.006311 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 3fc0c16b52..605b1adee5 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.82672785376303 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.263275 + - -0.621573 + - 0.215385 + - - -0.009202 + - 0.181854 + - 0.084532 + - - -0.026428 + - 1.375763 + - 0.242738 + - - -1.258871 + - -0.595527 + - -0.255796 + - - 2.096164 + - 0.032954 + - 0.460658 + - - 1.147904 + - -1.381 + - 0.992279 + - - 1.469888 + - -1.149661 + - -0.718446 + - - -1.124935 + - -1.122868 + - -1.203201 + - - -2.110898 + - 0.076402 + - -0.325299 + - - -1.44692 + - -1.354199 + - 0.507525 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 37d5ddb098..9e2cc2a924 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.2592162307354856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.350294 + - -0.357463 + - -5.0e-05 + - - -0.083993 + - 0.122392 + - -0.000736 + - - -0.36015 + - 1.316116 + - -0.002585 + - - -1.127629 + - -0.864456 + - 0.000844 + - - 2.022129 + - 0.497449 + - -0.001398 + - - 1.545389 + - -0.975697 + - -0.879016 + - - 1.545458 + - -0.972976 + - 0.880809 + - - -2.156659 + - -0.531893 + - 0.000368 + - - -0.910191 + - -1.924898 + - 0.002485 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index ed7ac32c6d..19e59bfc05 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.39815770813404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.315277 + - -0.99208 + - -0.000134 + - - 0.469246 + - 0.241562 + - 0.000481 + - - 0.828275 + - 1.362648 + - 0.002972 + - - -1.290526 + - -0.145964 + - -0.003187 + - - 1.08277 + - -1.590205 + - -0.881205 + - - 2.365142 + - -0.708078 + - 0.002173 + - - 1.079708 + - -1.593188 + - 0.878089 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index b838763f47..282f3ebd3d 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.49129503996572 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163009 + - -0.099256 + - -1.2e-05 + - - -0.247042 + - 0.430243 + - -3.9e-05 + - - -1.256469 + - -0.170179 + - 5.1e-05 + - - 1.677784 + - 0.289765 + - -0.878744 + - - 1.17451 + - -1.191423 + - 0.000109 + - - 1.677822 + - 0.28996 + - 0.878612 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index d16dac259b..0bae45cc00 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.12889697745064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.59732 + - - 0.0 + - 0.0 + - -0.59732 + - - 0.0 + - 0.0 + - 1.661335 + - - 0.0 + - 0.0 + - -1.661335 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index e92a32e178..66c16c53a0 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -27,6 +27,150 @@ adjacency_list: | 25 H u0 p0 c0 {10,S} 26 H u0 p0 c0 {10,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.182015719027405 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.444678 + - 1.021364 + - - 0.0 + - -0.000118 + - 1.535334 + - - 1.250954 + - 0.722316 + - 1.02147 + - - 1.253702 + - 0.723868 + - -0.511824 + - - 1.251102 + - -0.722254 + - -1.021359 + - - 0.0 + - -1.447649 + - -0.511936 + - - -1.251102 + - -0.722254 + - -1.021359 + - - -1.253702 + - 0.723868 + - -0.511824 + - - -1.250954 + - 0.722316 + - 1.02147 + - - 0.0 + - 1.444527 + - -1.021527 + - - -0.880278 + - -1.975423 + - 1.396664 + - - 0.880278 + - -1.975423 + - 1.396664 + - - 0.0 + - -0.000172 + - 2.628264 + - - 2.150814 + - 0.225507 + - 1.396798 + - - 1.270306 + - 1.750026 + - 1.396793 + - - 2.146074 + - 1.239091 + - -0.8761 + - - 1.270862 + - -0.733567 + - -2.115397 + - - 2.15081 + - -1.241749 + - -0.677741 + - - 0.0 + - -2.478031 + - -0.876341 + - - -1.270862 + - -0.733567 + - -2.115397 + - - -2.15081 + - -1.241749 + - -0.677741 + - - -2.146074 + - 1.239091 + - -0.8761 + - - -2.150814 + - 0.225507 + - 1.396798 + - - -1.270306 + - 1.750026 + - 1.396793 + - - 0.0 + - 1.466942 + - -2.115571 + - - 0.0 + - 2.483545 + - -0.678195 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index df13e41312..9984c274d4 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.93071276775709 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.0e-06 + - 0.0 + - 1.298668 + - - -2.0e-06 + - -1.0e-06 + - 0.0 + - - 0.0 + - -2.0e-06 + - -1.298668 + - - 0.928429 + - 2.0e-06 + - 1.857091 + - - -0.928436 + - -1.0e-06 + - 1.85709 + - - 2.0e-06 + - -0.928435 + - -1.85709 + - - -1.0e-06 + - 0.92843 + - -1.857091 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index cd5deaeed2..9cc50598c7 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.05604052148134 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.220323 + - 0.0 + - 0.196892 + - - 0.0 + - 0.0 + - -0.442433 + - - -1.220323 + - 0.0 + - 0.196892 + - - 1.281931 + - 0.0 + - 1.278541 + - - 2.147951 + - 0.0 + - -0.358379 + - - 0.0 + - 0.0 + - -1.528759 + - - -2.147951 + - 0.0 + - -0.358379 + - - -1.281931 + - 0.0 + - 1.278541 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index 276fc03260..66fb38e7e8 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.548498362471946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.140766 + - - -0.80499 + - 0.0 + - -0.494214 + - - 0.80499 + - 0.0 + - -0.494214 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index 63e07b2551..79b1bb7f38 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.11105211402233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.724855 + - 0.087663 + - 0.0 + - - 0.651629 + - -0.091584 + - 0.0 + - - -1.240459 + - -0.105838 + - 0.929964 + - - -1.240459 + - -0.105838 + - -0.929964 + - - 1.130602 + - 0.206905 + - -0.833553 + - - 1.130602 + - 0.206905 + - 0.833553 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index af4553b7b0..5fc65453e1 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 178.5972460352665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.670909 + - - 0.0 + - 0.0 + - -0.597604 + - - 0.942565 + - 0.0 + - 1.208229 + - - -0.942565 + - 0.0 + - 1.208229 + - - -0.864236 + - 0.0 + - -1.131884 + - - 0.864236 + - 0.0 + - -1.131884 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 981bf9573c..c44998f3b7 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.870778655806035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.0e-06 + - -3.2e-05 + - -0.106875 + - - 0.171968 + - -0.926007 + - 0.2613 + - - 0.715951 + - 0.61181 + - 0.261402 + - - -0.887835 + - 0.314045 + - 0.261435 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 07003da844..e4a14f1b5e 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 147.51959198449137 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.4e-05 + - 4.4e-05 + - -4.0e-05 + - - 0.768439 + - -0.674175 + - -0.012019 + - - 0.325115 + - 0.880147 + - 0.406094 + - - -0.323776 + - 0.164783 + - -0.955695 + - - -0.76982 + - -0.370555 + - 0.561454 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index 14430e8f65..b34b54952c 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.29665550718984 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.321333 + - -1.4e-05 + - 0.066554 + - - -0.932133 + - -1.2e-05 + - 0.006427 + - - -0.219545 + - -1.199841 + - 0.003866 + - - 1.164475 + - -1.194361 + - -0.003511 + - - 1.869732 + - -6.0e-06 + - -0.007259 + - - 1.16447 + - 1.194346 + - -0.00353 + - - -0.219551 + - 1.199821 + - 0.003846 + - - -2.767691 + - 0.835488 + - -0.271092 + - - -2.767687 + - -0.835524 + - -0.271078 + - - -0.758061 + - -2.140778 + - 0.011714 + - - 1.697029 + - -2.137527 + - -0.006577 + - - 2.951475 + - -4.0e-06 + - -0.013358 + - - 1.69702 + - 2.137514 + - -0.006611 + - - -0.75807 + - 2.140755 + - 0.01168 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 5d7010c00e..53b42e5328 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.048377379390429 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.747387 + - -0.322725 + - 0.000235 + - - 1.747267 + - 0.666695 + - 0.000182 + - - 0.451881 + - 0.27139 + - 0.000124 + - - 0.035594 + - -1.055168 + - 0.000113 + - - -1.324146 + - -1.345558 + - 5.1e-05 + - - -2.267796 + - -0.335436 + - 1.0e-06 + - - -1.842055 + - 0.988426 + - 1.2e-05 + - - -0.496005 + - 1.293823 + - 7.3e-05 + - - 3.697738 + - 0.206214 + - 0.000274 + - - 2.687857 + - -0.954259 + - 0.892408 + - - 2.687938 + - -0.954273 + - -0.891934 + - - 0.751097 + - -1.864909 + - 0.000152 + - - -1.63942 + - -2.381634 + - 4.3e-05 + - - -3.323625 + - -0.571449 + - -4.7e-05 + - - -2.568615 + - 1.791427 + - -2.7e-05 + - - -0.151137 + - 2.319566 + - 8.3e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index b137944644..0269c4326f 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.89492854350281 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.15209 + - - -0.794057 + - 0.0 + - -0.50668 + - - 0.794057 + - 0.0 + - -0.50668 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index b2681e3496..e58cd9fa13 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.257362148732872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.204097 + - 0.243033 + - 0.0 + - - 1.32434 + - 1.319947 + - 0.0 + - - -0.039656 + - 1.098022 + - 1.0e-06 + - - -0.529248 + - -0.205939 + - 1.0e-06 + - - 0.353579 + - -1.279455 + - 0.0 + - - 1.721351 + - -1.056669 + - 0.0 + - - -1.986485 + - -0.463712 + - 0.0 + - - -2.834831 + - 0.388275 + - -4.0e-06 + - - 3.272264 + - 0.420743 + - -1.0e-06 + - - 1.709069 + - 2.331698 + - 1.0e-06 + - - -0.744277 + - 1.919939 + - 1.0e-06 + - - -0.035209 + - -2.291946 + - 0.0 + - - 2.409049 + - -1.892344 + - -1.0e-06 + - - -2.264675 + - -1.538284 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index c39d05c1b5..727e5a137c 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.499739819129886 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.271376 + - -0.082847 + - 0.000265 + - - 0.506828 + - 0.000646 + - 0.000146 + - - -0.192957 + - 1.202805 + - 0.000101 + - - -1.578609 + - 1.199652 + - 3.0e-06 + - - -2.280501 + - 0.004432 + - -5.3e-05 + - - -1.582361 + - -1.193656 + - -1.0e-05 + - - -0.197603 + - -1.2001 + - 9.1e-05 + - - 2.497979 + - 1.235694 + - 0.000362 + - - 0.341117 + - 2.144893 + - 0.000141 + - - -2.110996 + - 2.142515 + - -3.0e-05 + - - -3.362546 + - 0.006452 + - -0.000131 + - - -2.11787 + - -2.134663 + - -5.2e-05 + - - 0.338424 + - -2.14139 + - 0.000127 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 7bad9fbf07..5f673fe629 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -16,6 +16,90 @@ adjacency_list: | 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.28114855460056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.826711 + - -0.00054 + - 0.001004 + - - 1.126394 + - 1.203726 + - 0.000812 + - - -0.250698 + - 1.21005 + - 0.000684 + - - -0.987774 + - -0.000351 + - 0.000744 + - - -0.250861 + - -1.210851 + - 0.00094 + - - 1.126231 + - -1.204712 + - 0.001067 + - - -2.388027 + - -0.000256 + - 0.000615 + - - 2.908954 + - -0.000613 + - 0.001105 + - - 1.668008 + - 2.141493 + - 0.000763 + - - -0.789981 + - 2.149903 + - 0.000535 + - - -0.790271 + - -2.150631 + - 0.000989 + - - 1.667719 + - -2.142551 + - 0.001216 + - - -2.945126 + - -0.927367 + - 0.000661 + - - -2.945001 + - 0.92693 + - 0.000465 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index f217b3a588..1ab3f7f94f 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.89721624423255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.868199 + - -1.2e-05 + - 0.0 + - - 1.132811 + - 1.191462 + - 0.0 + - - -0.241867 + - 1.205748 + - 1.0e-06 + - - -1.034861 + - -1.0e-06 + - 2.0e-06 + - - -0.241876 + - -1.205756 + - 1.0e-06 + - - 1.132802 + - -1.191481 + - 0.0 + - - -2.41449 + - 4.0e-06 + - 2.0e-06 + - - 2.951296 + - -1.6e-05 + - -1.0e-06 + - - 1.661929 + - 2.142563 + - 0.0 + - - -0.764375 + - 2.158785 + - 1.0e-06 + - - -0.764391 + - -2.158789 + - 1.0e-06 + - - 1.661913 + - -2.142586 + - 0.0 + - - -2.974719 + - 0.92842 + - 3.0e-06 + - - -2.974725 + - -0.928408 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index 54bdf19dc3..36c5ddf068 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.73093179591415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.318863 + - -0.73911 + - 0.0 + - - 0.314958 + - -2.0e-06 + - -1.130817 + - - -0.318857 + - 0.739111 + - 0.0 + - - 0.314958 + - -2.0e-06 + - 1.130817 + - - -1.147734 + - -1.425374 + - 0.0 + - - 1.400277 + - -6.0e-06 + - -1.224277 + - - -0.217713 + - 2.0e-06 + - -2.075739 + - - -1.147725 + - 1.425379 + - 0.0 + - - 1.400277 + - -6.0e-06 + - 1.224277 + - - -0.217713 + - 2.0e-06 + - 2.075739 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index 8dfb841295..6f6c787b43 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.5240300982259183 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.698098 + - - 0.0 + - 0.0 + - -1.43703 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index 10eb2aa0e5..64993892c7 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.24428918865729 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.358812 + - - 0.0 + - 0.0 + - -1.396071 + isotopes: + - 79 + - 19 + symbols: + - Br + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index 2ee89e19db..0533245ceb 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.710289277431404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.317067 + - - 0.0 + - 0.0 + - -1.388991 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index 2d174cea4e..3913201da1 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -98.9630362638667 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.932186 + - -0.370779 + - 0.0 + - - 1.502006 + - 0.160452 + - -1.082275 + - - 1.502006 + - 0.160452 + - 1.082275 + - - -0.967653 + - 0.020655 + - 0.0 + - - 1.059509 + - -1.452126 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index db382431b2..fa67197752 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 Cl u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.646090304196862 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.412481 + - 2.5e-05 + - 0.000458 + - - -1.002253 + - -0.066132 + - -1.66418 + - - -0.998204 + - 1.475734 + - 0.776865 + - - -0.998395 + - -1.409213 + - 0.891591 + - - 1.53153 + - -0.000203 + - -0.002551 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index ab6bf82a5b..ecc2947611 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -152.22914766602605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.811175 + - -0.000173 + - 5.4e-05 + - - -1.266841 + - -0.504213 + - -1.133703 + - - -1.266432 + - -0.730409 + - 1.00334 + - - -1.267468 + - 1.233435 + - 0.130742 + - - 1.122369 + - 0.000735 + - -0.000237 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index 462fe97e59..7f8aa80c18 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.840558254703694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.986501 + - 0.211939 + - 0.850894 + - - -1.514165 + - -0.146084 + - -0.552115 + - - -0.148544 + - -0.82228 + - -0.561873 + - - 0.969753 + - 0.11687 + - -0.138265 + - - 1.985717 + - -0.46066 + - 0.555514 + - - 0.974442 + - 1.29579 + - -0.419873 + - - -1.298629 + - 0.913977 + - 1.325638 + - - -2.971737 + - 0.679322 + - 0.825399 + - - -2.055501 + - -0.677352 + - 1.482956 + - - -1.456376 + - 0.755961 + - -1.163049 + - - -2.23676 + - -0.813204 + - -1.028054 + - - -0.159381 + - -1.714945 + - 0.070494 + - - 0.097993 + - -1.15422 + - -1.574861 + - - 1.986771 + - -1.434966 + - 0.787428 + - - 2.774843 + - 0.106172 + - 0.809675 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index a6c2819e2a..f7197bf212 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.31614346432444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.15582 + - - 0.0 + - 0.0 + - -1.15582 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 6440d4e64e..86044794d5 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.488578360145578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.547032 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - -1.547032 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index 95176c4de5..27a1782347 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 C u0 p1 c-1 {2,T} 2 O u0 p1 c+1 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.00398300478822 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.641775 + - - 0.0 + - 0.0 + - -0.481165 + isotopes: + - 12 + - 16 + symbols: + - C + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 4e89f3b5c9..c5c441ab1a 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -139.37395282044685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.082917 + - 0.0 + - 0.673697 + - - 0.0 + - 0.0 + - -0.099122 + - - 0.0 + - 0.0 + - -1.298811 + - - -1.082917 + - 0.0 + - 0.673697 + - - 1.84382 + - 0.0 + - 0.084375 + - - -1.84382 + - 0.0 + - 0.084375 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index 6e43bd7704..ee2a4c4610 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.91665283705439 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.675178 + - - 0.0 + - 0.0 + - -0.525485 + - - 0.0 + - 0.0 + - 1.03362 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 5142ba0479..54944f134f 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.949852466745636 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.560538 + - - 0.0 + - 0.0 + - -1.060354 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 5f22c6d983..f2dfd9f1d3 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.08554423035296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.498795 + - - 0.0 + - 0.0 + - -1.061564 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 6d8c9a2f95..86031161ec 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.672300653241656 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.398395 + - 0.0 + - 0.177305 + - - 0.0 + - 0.0 + - -0.759587 + - - -1.398395 + - 0.0 + - 0.177305 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index cc96f295e2..4486e171e9 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.64181916020845 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.808953 + - - 0.0 + - 0.0 + - 0.613509 + - - 0.0 + - 0.0 + - -1.020642 + - - 0.0 + - 0.0 + - 2.872087 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index e4a00417d5..8470f2a02b 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.147046467827707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.26625 + - -0.003836 + - 7.3e-05 + - - 1.572991 + - 1.196997 + - 3.6e-05 + - - 0.186741 + - 1.207521 + - -3.9e-05 + - - -0.4958 + - 0.002154 + - -7.6e-05 + - - 0.181506 + - -1.206162 + - -4.0e-05 + - - 1.567789 + - -1.201651 + - 3.5e-05 + - - -2.234363 + - 0.005924 + - -0.00017 + - - 3.348393 + - -0.006183 + - 0.000132 + - - 2.111317 + - 2.136142 + - 6.5e-05 + - - -0.362326 + - 2.139148 + - -6.8e-05 + - - -0.371596 + - -2.135399 + - -7.0e-05 + - - 2.102037 + - -2.143122 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 0cdb894978..842e37fd68 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.208151779795827 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.599441 + - -0.356511 + - -8.0e-06 + - - 0.476306 + - 0.654564 + - -3.2e-05 + - - -1.131738 + - -0.144431 + - 0.000283 + - - 2.558326 + - 0.167016 + - -0.000206 + - - 1.553722 + - -0.991531 + - 0.884585 + - - 1.553509 + - -0.99181 + - -0.884389 + - - 0.501456 + - 1.286755 + - 0.884754 + - - 0.501246 + - 1.286479 + - -0.885021 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index 12b389cf6d..77e72dfdf1 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.740623488839464 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000344 + - -7.8e-05 + - 0.45597 + - - 1.662298 + - -0.255641 + - -0.082833 + - - -1.052149 + - -1.311641 + - -0.081996 + - - -0.609492 + - 1.567145 + - -0.082119 + - - 0.000684 + - -4.0e-05 + - 1.538741 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index 7c9024646a..daa9f81667 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.937579055837299 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.019766 + - -0.05331 + - 0.0 + - - -0.698825 + - 0.442204 + - 0.0 + - - -1.646779 + - -0.214403 + - 0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index 41408dba3b..14ab8f0fef 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.209829189921884 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.124832 + - -5.4e-05 + - 2.2e-05 + - - 0.656357 + - 0.000131 + - -5.9e-05 + - - -1.469834 + - -0.516178 + - -0.891261 + - - -1.469763 + - -0.513944 + - 0.892612 + - - -1.469984 + - 1.02982 + - -0.001269 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index fae435c787..1e35033326 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.214345455861388 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.109083 + - 0.000342 + - 0.0 + - - 0.582048 + - -0.000128 + - 0.0 + - - -1.613311 + - 0.0005 + - 0.951982 + - - -1.613311 + - 0.0005 + - -0.951982 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index ae641e6119..273e9f5857 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 77.83334686097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.171149 + - 0.176565 + - 0.0 + - - -0.505183 + - -0.010239 + - 0.0 + - - 1.529958 + - -0.872809 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index fe85072308..2a1b0a4aca 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.037387553606266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.674482 + - -0.377562 + - -0.065681 + - - 0.541306 + - 0.80627 + - 0.416995 + - - -0.541309 + - 0.806264 + - -0.417003 + - - -1.674482 + - -0.377565 + - 0.065686 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index aed7fb9421..c5c0c6bd75 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -166.34539540975396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.352332 + - -1.0e-06 + - -4.0e-05 + - - 0.808414 + - 1.165238 + - 0.425975 + - - 0.807959 + - -0.213637 + - -1.22236 + - - 0.808363 + - -0.95171 + - 0.795938 + - - -1.410806 + - 7.3e-05 + - 0.000342 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index ee31aadc99..4d7ea422bd 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.13692205192585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.259392 + - - 0.0 + - 0.0 + - -0.038277 + - - 0.0 + - 0.0 + - 1.130403 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 2e07cee34e..12cfec23f3 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.5072307288282605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.108101 + - 0.106706 + - 0.0 + - - -0.179146 + - 0.007494 + - 0.0 + - - -1.32888 + - -0.021592 + - 0.0 + - - 1.516188 + - -0.766098 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index 9576b74db4..e73c87c982 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.829662605077816 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.107877 + - - 0.0 + - 0.0 + - -0.150125 + - - 0.0 + - 0.0 + - -1.297579 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index 63f72a9e7e..69e736a637 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u0 p1 c-1 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.84665998365147 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.629123 + - - 0.0 + - 0.0 + - -0.539258 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 384529de5e..416d45273c 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.91725271153785 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.971884 + - - 0.0 + - 0.0 + - -0.65543 + - - 0.0 + - 0.0 + - -1.804608 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index dc98eb6a3d..176c190493 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.914918175107927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.077248 + - 3.7e-05 + - -0.127261 + - - 3.7e-05 + - -1.077248 + - 0.127261 + - - -1.077248 + - -3.7e-05 + - -0.127261 + - - -3.7e-05 + - 1.077248 + - 0.127261 + - - 1.402954 + - 4.8e-05 + - -1.168514 + - - 1.958392 + - 6.7e-05 + - 0.513805 + - - 6.7e-05 + - -1.958392 + - -0.513805 + - - 4.8e-05 + - -1.402954 + - 1.168514 + - - -1.958392 + - -6.7e-05 + - 0.513805 + - - -1.402954 + - -4.8e-05 + - -1.168514 + - - -4.8e-05 + - 1.402954 + - 1.168514 + - - -6.7e-05 + - 1.958392 + - -0.513805 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 1dbf7610d7..5a8420b37a 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.39425054906457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.696912 + - -0.781016 + - -3.0e-06 + - - -0.696994 + - 0.780955 + - 4.0e-06 + - - 0.810214 + - 0.665644 + - 3.0e-06 + - - 0.810284 + - -0.665547 + - -2.0e-06 + - - -1.137922 + - -1.238451 + - -0.887729 + - - -1.137922 + - -1.238459 + - 0.88772 + - - -1.138052 + - 1.238351 + - -0.887719 + - - -1.138051 + - 1.238343 + - 0.887731 + - - 1.596058 + - 1.410158 + - 6.0e-06 + - - 1.596206 + - -1.409979 + - -5.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index 0f8217fb2b..0cf305d715 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.56049929555156 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.879147 + - 0.104698 + - 0.102036 + - - -0.529503 + - 0.002139 + - -0.39507 + - - 0.468065 + - -1.080837 + - 0.097735 + - - 1.577205 + - -0.010107 + - 0.031813 + - - 0.475515 + - 1.070864 + - 0.069862 + - - -2.461808 + - -0.642039 + - -0.251977 + - - -1.893497 + - 0.051366 + - 1.112715 + - - -0.571225 + - -0.011486 + - -1.486953 + - - 0.583627 + - -1.987877 + - -0.496318 + - - 0.246903 + - -1.358352 + - 1.131487 + - - 2.319945 + - -0.002057 + - 0.827799 + - - 2.093471 + - -0.024038 + - -0.928614 + - - 0.257533 + - 1.374262 + - 1.096841 + - - 0.592472 + - 1.964108 + - -0.542475 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index be9b742c9e..cb99339dc5 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.760163862433057 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.139201 + - -1.449772 + - 0.229802 + - - -1.325229 + - -0.604344 + - -0.229273 + - - -1.185915 + - 0.845534 + - 0.229653 + - - 0.1392 + - 1.449772 + - -0.229802 + - - 1.325228 + - 0.604344 + - 0.229273 + - - 1.185914 + - -0.845534 + - -0.229653 + - - -0.144843 + - -1.510271 + - 1.324119 + - - -0.237505 + - -2.472737 + - -0.141026 + - - -1.38082 + - -0.629758 + - -1.323572 + - - -2.26017 + - -1.030693 + - 0.141877 + - - -2.022731 + - 1.442014 + - -0.141279 + - - -1.23537 + - 0.881068 + - 1.323965 + - - 0.237504 + - 2.472737 + - 0.141026 + - - 0.144842 + - 1.510271 + - -1.324118 + - - 2.260169 + - 1.030694 + - -0.141877 + - - 1.380819 + - 0.629758 + - 1.323572 + - - 2.02273 + - -1.442014 + - 0.141279 + - - 1.23537 + - -0.881068 + - -1.323965 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index 4354e43af6..bcdedd8b0b 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.063972299786926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.284125 + - -3.3e-05 + - 0.33879 + - - -1.152791 + - -1.9e-05 + - -0.076923 + - - -0.389768 + - 1.277635 + - -0.356396 + - - 1.002151 + - 1.257774 + - 0.285463 + - - 1.776572 + - 1.7e-05 + - -0.095686 + - - 1.002182 + - -1.25776 + - 0.28546 + - - -0.389737 + - -1.277653 + - -0.3564 + - - -0.279748 + - 1.357805 + - -1.444327 + - - -0.986901 + - 2.122754 + - -0.016442 + - - 0.894497 + - 1.299105 + - 1.373897 + - - 1.55316 + - 2.152863 + - -0.008821 + - - 1.962116 + - 2.0e-05 + - -1.175551 + - - 2.753711 + - 2.8e-05 + - 0.391532 + - - 0.894528 + - -1.299096 + - 1.373894 + - - 1.553212 + - -2.152835 + - -0.008826 + - - -0.279715 + - -1.357818 + - -1.44433 + - - -0.98685 + - -2.122787 + - -0.016448 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index d6e0bd1267..c8209aed44 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.240209810553424 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.006028 + - -1.210533 + - -3.0e-06 + - - -1.17099 + - -0.285657 + - -2.0e-06 + - - -0.737131 + - 0.980996 + - 1.0e-06 + - - 0.727047 + - 0.988372 + - 1.0e-06 + - - 1.173651 + - -0.27384 + - -2.0e-06 + - - 0.009347 + - -1.867869 + - -0.876701 + - - 0.009347 + - -1.867871 + - 0.876694 + - - -2.199144 + - -0.616284 + - -2.0e-06 + - - -1.356303 + - 1.867147 + - 2.0e-06 + - - 1.337248 + - 1.880724 + - 2.0e-06 + - - 2.205089 + - -0.594073 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 2be270892b..62a5c7ca0e 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {1,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.0484144484338223 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.624567 + - 0.00035 + - 0.747214 + - - -0.876116 + - 0.000498 + - -0.508 + - - 0.083864 + - 1.189004 + - -0.530112 + - - 1.244587 + - 0.773163 + - 0.388834 + - - 1.244046 + - -0.77425 + - 0.388321 + - - 0.083026 + - -1.18867 + - -0.530893 + - - -2.219935 + - 0.8156 + - 0.80907 + - - -2.220511 + - -0.81452 + - 0.808534 + - - -1.528725 + - 0.001018 + - -1.391123 + - - 0.437025 + - 1.336525 + - -1.553864 + - - -0.395642 + - 2.118267 + - -0.215653 + - - 1.078907 + - 1.147584 + - 1.398129 + - - 2.192991 + - 1.185523 + - 0.043179 + - - 2.192158 + - -1.187043 + - 0.042385 + - - 1.078112 + - -1.149225 + - 1.397369 + - - 0.436079 + - -1.33577 + - -1.554743 + - - -0.397135 + - -2.1178 + - -0.21704 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 31a7bc4e9b..f63e5c972f 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.406974753524697 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.882403 + - -0.952925 + - 0.010486 + - - -0.652796 + - -1.106832 + - 0.127222 + - - -1.227437 + - 0.265831 + - -0.239116 + - - -0.16092 + - 1.238913 + - 0.258132 + - - 1.146644 + - 0.559837 + - -0.155971 + - - 1.27783 + - -1.514093 + - -0.836735 + - - 1.377278 + - -1.342389 + - 0.900978 + - - -0.926743 + - -1.352848 + - 1.155595 + - - -1.042458 + - -1.905363 + - -0.504606 + - - -2.212467 + - 0.442917 + - 0.194489 + - - -1.325485 + - 0.356503 + - -1.325123 + - - -0.267101 + - 2.244598 + - -0.150638 + - - -0.215733 + - 1.318447 + - 1.348247 + - - 2.004248 + - 0.902511 + - 0.423651 + - - 1.355855 + - 0.789828 + - -1.203575 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index b02e144029..abd1ecc55b 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.6940183172480839 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.128971 + - -0.000832 + - -0.027974 + - - -0.352078 + - -0.000308 + - -0.37954 + - - 0.434592 + - 1.195375 + - 0.154008 + - - 1.902351 + - 0.776203 + - -0.016349 + - - 1.902699 + - -0.776069 + - -0.016898 + - - 0.435126 + - -1.196019 + - 0.153154 + - - -2.019824 + - -0.001296 + - 1.308529 + - - -0.309356 + - 9.2e-05 + - -1.473156 + - - 0.184948 + - 2.125046 + - -0.356284 + - - 0.19501 + - 1.329171 + - 1.212812 + - - 2.295931 + - 1.15403 + - -0.961067 + - - 2.531098 + - 1.187239 + - 0.773152 + - - 2.296453 + - -1.153052 + - -0.961881 + - - 2.531625 + - -1.187382 + - 0.772316 + - - 0.1859 + - -2.125437 + - -0.357803 + - - 0.195602 + - -1.33068 + - 1.211862 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index dc8beb851f..aaad40ca25 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.184290432449334 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.1e-05 + - -1.218758 + - -0.139321 + - - -1.227432 + - -0.317679 + - 0.103787 + - - -0.662639 + - 1.069922 + - -0.04327 + - - 0.662707 + - 1.069879 + - -0.043275 + - - 1.227411 + - -0.317759 + - 0.103776 + - - -5.6e-05 + - -1.552602 + - -1.178475 + - - -6.7e-05 + - -2.109574 + - 0.488159 + - - -1.640435 + - -0.453331 + - 1.109463 + - - -2.039954 + - -0.522045 + - -0.596468 + - - -1.283061 + - 1.955324 + - -0.098568 + - - 1.283186 + - 1.95524 + - -0.098579 + - - 2.039914 + - -0.522177 + - -0.596485 + - - 1.640414 + - -0.453437 + - 1.109449 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index 10f96678d6..cad912dabe 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 132.97318189217532 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.826598 + - 0.170616 + - 0.0 + - - -0.761838 + - 0.343148 + - 0.0 + - - -0.272289 + - -0.828888 + - 0.0 + - - 1.366505 + - 0.391416 + - 0.917323 + - - 1.366505 + - 0.391416 + - -0.917323 + - - -1.485788 + - 1.133509 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index d5a3ae8517..7f9be50e08 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 124.15048138692832 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.417471 + - 0.01128 + - 0.652412 + - - -0.417471 + - 0.01128 + - -0.652412 + - - 0.872989 + - -0.140546 + - 0.0 + - - -0.979024 + - 0.071056 + - 1.568104 + - - -0.979024 + - 0.071056 + - -1.568104 + - - 1.73069 + - 0.530446 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index c0c7dc8763..1078ef8a31 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.766681849835972 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.82741 + - -0.255608 + - 0.0 + - - -0.192291 + - 0.844361 + - 0.0 + - - -0.635044 + - -0.58871 + - 0.0 + - - 1.38716 + - -0.428508 + - 0.909148 + - - 1.38716 + - -0.428508 + - -0.909148 + - - -0.322398 + - 1.415584 + - 0.909161 + - - -0.322398 + - 1.415584 + - -0.909161 + - - -1.064702 + - -0.986967 + - 0.909147 + - - -1.064702 + - -0.986967 + - -0.909147 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 458a218cbd..2325a472c8 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.48480049345196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.237761 + - 0.225316 + - 0.0 + - - -1.148467 + - -0.137941 + - 0.0 + - - 0.217572 + - -0.581023 + - 0.0 + - - 1.251387 + - 0.230209 + - 0.745091 + - - 1.251387 + - 0.230209 + - -0.745091 + - - 0.331587 + - -1.656423 + - 0.0 + - - 2.018545 + - -0.32709 + - 1.263627 + - - 0.905179 + - 1.118239 + - 1.2543 + - - 0.905179 + - 1.118239 + - -1.2543 + - - 2.018545 + - -0.32709 + - -1.263627 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index 6912c06120..11feaa182a 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.64576292534468 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.860182 + - -1.0e-06 + - 0.0 + - - -0.499109 + - -1.0e-06 + - -0.642064 + - - -0.499109 + - -1.0e-06 + - 0.642064 + - - 1.454624 + - 0.91227 + - 0.0 + - - 1.454624 + - -0.912272 + - 0.0 + - - -1.041379 + - -1.0e-06 + - -1.570113 + - - -1.041379 + - -1.0e-06 + - 1.570113 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index e1082293fd..2b01a08ba4 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 126.887544553329 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659121 + - 0.0 + - 0.320495 + - - 0.0 + - 0.0 + - -0.925533 + - - -0.659121 + - 0.0 + - 0.320495 + - - 1.59379 + - 0.0 + - 0.857913 + - - -1.59379 + - 0.0 + - 0.857913 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 5fe66e10a8..01e3596395 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u1 p1 c0 {1,D} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.5031890201371 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.654602 + - -0.053468 + - 0.0 + - - -0.492461 + - 0.149837 + - 0.0 + - - -1.132542 + - -0.684413 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index f4a9124f50..8a2911294b 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 245.500227732906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.645508 + - - 0.0 + - 0.0 + - -0.43719 + - - 0.0 + - 0.0 + - -1.471903 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index 2d5c0a5b8b..3272a256ca 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 Br u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.737656096055263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.140888 + - - 0.0 + - 0.0 + - -1.140888 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index 6ca36bfaaf..e3b72cb1e9 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.90761995208786 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.771662 + - - -1.597157 + - 0.0 + - -0.287757 + - - 1.597157 + - 0.0 + - -0.287757 + - - 0.0 + - 0.0 + - 1.938948 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index 66cc87770c..7441dac12a 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.14513940970876957 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.994603 + - - 0.0 + - 0.0 + - -0.994603 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index c42b3fcb69..c3d0b46e3c 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.29326032999207 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.231742 + - 0.000156 + - 5.0e-06 + - - 0.597763 + - 6.3e-05 + - 5.0e-06 + - - -0.597797 + - -5.0e-06 + - 6.0e-06 + - - -2.231776 + - -9.8e-05 + - 6.0e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index e7ff07a5a2..c547305da5 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.195687827846996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.765263 + - - -1.473822 + - 0.0 + - -0.213773 + - - 1.473822 + - 0.0 + - -0.213773 + - - 0.0 + - -0.896455 + - 1.374859 + - - 0.0 + - 0.896455 + - 1.374859 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index a9f85308b2..6564eaa036 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,S} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.055084575206372 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.092504 + - -0.679433 + - 0.0 + - - -0.013481 + - 0.167643 + - -1.465613 + - - -0.013481 + - 0.167643 + - 1.465613 + - - -0.195719 + - -1.718948 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 421ad7898a..0df289aa30 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.08203407144169 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.840872 + - - -1.398072 + - 0.0 + - -0.148004 + - - 1.398072 + - 0.0 + - -0.148004 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index 0a7f59a9b0..edfbc72062 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.810051947474875 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.690131 + - 0.111319 + - -0.054309 + - - 1.353082 + - 0.776991 + - 0.222091 + - - 1.0e-06 + - -0.254556 + - -0.401693 + - - 0.0 + - -1.497821 + - 0.404627 + - - -1.35308 + - 0.776992 + - 0.222091 + - - -2.690129 + - 0.111321 + - -0.054309 + - - 2.862276 + - -0.003095 + - -1.125845 + - - 2.724817 + - -0.875748 + - 0.406806 + - - 3.501563 + - 0.711863 + - 0.358117 + - - 1.187464 + - 0.905925 + - 1.294018 + - - 1.271088 + - 1.747673 + - -0.272772 + - - -1.271086 + - 1.747674 + - -0.272772 + - - -1.187463 + - 0.905925 + - 1.294018 + - - -2.724816 + - -0.875747 + - 0.406806 + - - -3.501562 + - 0.711865 + - 0.358116 + - - -2.862275 + - -0.003093 + - -1.125845 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index a45dad66d4..33a21a2e9c 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.884831357596227 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-05 + - 1.311776 + - -0.362443 + - - 4.0e-06 + - 0.006548 + - 0.21849 + - - -1.205843 + - -0.659873 + - -0.25402 + - - -2.464632 + - -0.037286 + - 0.317015 + - - 1.205865 + - -0.659835 + - -0.254037 + - - 2.464643 + - -0.037209 + - 0.316982 + - - -2.6e-05 + - 1.896752 + - 0.396782 + - - -1.127878 + - -1.700476 + - 0.068574 + - - -1.24159 + - -0.654037 + - -1.353846 + - - -3.343711 + - -0.595008 + - -0.009482 + - - -2.574231 + - 0.993141 + - -0.020389 + - - -2.435044 + - -0.04626 + - 1.407915 + - - 1.127937 + - -1.700441 + - 0.068555 + - - 1.241598 + - -0.653996 + - -1.353864 + - - 3.343735 + - -0.594902 + - -0.00953 + - - 2.574203 + - 0.993223 + - -0.020419 + - - 2.435071 + - -0.046189 + - 1.407883 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index a17bcbb59f..4d1df09241 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.0005181661659683363 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.688193 + - - 0.0 + - 0.0 + - -0.688193 + isotopes: + - 19 + - 19 + symbols: + - F + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 379fd4f6d1..80acd35bef 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -114.64118096627327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.340628 + - - 0.0 + - 1.07315 + - -1.118995 + - - 0.0 + - -1.07315 + - -1.118995 + - - -1.458935 + - 0.0 + - 0.653929 + - - 1.458935 + - 0.0 + - 0.653929 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 0f39f322e9..adc18770c9 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.366323598534288 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.444276 + - -0.119877 + - 0.473494 + - - 0.498782 + - 0.373442 + - -0.532721 + - - -0.498782 + - -0.373442 + - -0.532721 + - - -1.444276 + - 0.119877 + - 0.473494 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index 0b0e1c3df2..db8af9e94d 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.8431653469631 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.593593 + - - -1.026903 + - 0.0 + - -0.197324 + - - 1.026903 + - 0.0 + - -0.197324 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index bf0a3687bf..8edf55bed5 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -140.93851975055014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.14146 + - 0.0 + - 0.0 + - - -0.628715 + - 1.058647 + - 0.0 + - - -0.628721 + - -1.058643 + - 0.0 + - - 1.309647 + - -3.0e-06 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 9738d42904..35339a59d5 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.597635976732047 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.189749 + - 0.173054 + - -0.043169 + - - 0.997497 + - 0.184194 + - 0.026105 + - - 0.116623 + - 1.413391 + - 0.185175 + - - -1.2815 + - 1.054694 + - -0.288063 + - - -1.563086 + - -0.371651 + - 0.186169 + - - -0.01271 + - -1.288719 + - -0.031106 + - - 0.120967 + - 1.664336 + - 1.250872 + - - 0.570911 + - 2.244285 + - -0.352214 + - - -2.03507 + - 1.744385 + - 0.093393 + - - -1.320247 + - 1.086648 + - -1.378665 + - - -2.346679 + - -0.85411 + - -0.39462 + - - -1.847335 + - -0.394071 + - 1.238863 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 3523edef8a..93cc0327d7 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.201560627253546 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.349334 + - -0.27496 + - -0.005479 + - - 1.166494 + - -0.082685 + - -0.001674 + - - 0.141852 + - -1.199498 + - -0.191939 + - - -1.491472 + - -0.499227 + - 0.125853 + - - -0.927064 + - 1.17848 + - -0.306025 + - - 0.507219 + - 1.272691 + - 0.186712 + - - 0.231905 + - -1.574576 + - -1.214233 + - - 0.35838 + - -2.01842 + - 0.491643 + - - -0.987154 + - 1.323502 + - -1.385544 + - - -1.589894 + - 1.894115 + - 0.17527 + - - 0.527426 + - 1.481537 + - 1.260423 + - - 1.096275 + - 2.040677 + - -0.313929 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 40a72c3dbc..7a95ff488f 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 H u0 p0 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.2420633723751804 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.372078 + - - 0.0 + - 0.0 + - -0.372078 + isotopes: + - 1 + - 1 + symbols: + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index a806530574..49252a42bd 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.8284384620849 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.787564 + - -0.568303 + - 0.23661 + - - -0.973087 + - 0.171911 + - -0.644383 + - - 7.0e-06 + - 0.931524 + - 1.3e-05 + - - 0.97309 + - 0.17188 + - 0.64439 + - - 1.787558 + - -0.568321 + - -0.236623 + - - -2.538911 + - -1.071654 + - -0.369126 + - - -2.28931 + - 0.091633 + - 0.955231 + - - -1.209836 + - -1.31347 + - 0.790647 + - - -0.446353 + - 1.556643 + - 0.782132 + - - 0.446376 + - 1.556656 + - -0.782091 + - - 1.209819 + - -1.313461 + - -0.790684 + - - 2.289318 + - 0.091628 + - -0.955222 + - - 2.538893 + - -1.071704 + - 0.369101 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 41d2be34ed..73c2e44cbc 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.5462218035667968 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.824 + - -0.803779 + - 0.377765 + - - 0.897598 + - 0.491859 + - -0.479731 + - - -0.897592 + - 0.491867 + - 0.479727 + - - -1.824012 + - -0.803749 + - -0.377782 + - - 2.818224 + - -0.817826 + - -0.071373 + - - 1.358446 + - -1.777941 + - 0.237821 + - - 1.909394 + - -0.575492 + - 1.43821 + - - -1.909402 + - -0.57545 + - -1.438225 + - - -1.358472 + - -1.777919 + - -0.237847 + - - -2.818236 + - -0.817786 + - 0.071356 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 0e25c9e255..11bad05734 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -99.25048546206065 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.533592 + - 1.704188 + - -0.234807 + - - 0.020684 + - 0.503314 + - 0.361046 + - - 0.761707 + - -0.766277 + - -0.346956 + - - 2.127041 + - -0.929491 + - 0.028872 + - - -1.380395 + - 0.241251 + - -0.37681 + - - -2.135289 + - -0.878111 + - 0.085344 + - - 2.439034 + - -1.894099 + - -0.36418 + - - 2.740626 + - -0.138198 + - -0.404019 + - - 2.241724 + - -0.930657 + - 1.117068 + - - -2.12003 + - -0.941082 + - 1.176775 + - - -3.156147 + - -0.715484 + - -0.251316 + - - -1.742507 + - -1.801061 + - -0.341914 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index 9dbb710d83..8837b2ab94 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.97581141329724 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163897 + - -0.195629 + - -5.0e-05 + - - 0.0 + - 0.58295 + - -2.5e-05 + - - -1.163897 + - -0.195629 + - 4.4e-05 + - - 1.219236 + - -0.83687 + - 0.890358 + - - 2.015483 + - 0.483331 + - -0.000104 + - - 1.219163 + - -0.836922 + - -0.890423 + - - -1.219164 + - -0.83687 + - 0.890455 + - - -1.219234 + - -0.836923 + - -0.890325 + - - -2.015483 + - 0.483331 + - 5.7e-05 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index bac8c204df..b3627e254d 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {7,S} 13 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -150.78348433227313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.919089 + - -1.15157 + - -0.03836 + - - -0.9353 + - -0.423866 + - -0.788221 + - - 3.0e-06 + - 0.564188 + - 3.0e-06 + - - -0.743312 + - 1.242692 + - 0.993998 + - - 0.743325 + - 1.242687 + - -0.993992 + - - 0.935298 + - -0.423875 + - 0.788226 + - - 1.919078 + - -1.15159 + - 0.038364 + - - -2.444862 + - -1.758895 + - -0.769646 + - - -2.604456 + - -0.461221 + - 0.449769 + - - -1.435965 + - -1.788938 + - 0.703135 + - - 2.604449 + - -0.461249 + - -0.44977 + - - 2.444848 + - -1.758916 + - 0.769651 + - - 1.435946 + - -1.788958 + - -0.703126 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index 04f9610f67..cf4239069b 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.715612737476362 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.372226 + - -0.512478 + - -1.1e-05 + - - 0.0 + - 0.652397 + - 0.000484 + - - -1.372226 + - -0.512478 + - 4.4e-05 + - - 1.354162 + - -1.140756 + - 0.89123 + - - 2.292212 + - 0.07053 + - 0.000205 + - - 1.354127 + - -1.14004 + - -0.891755 + - - -1.354161 + - -1.140041 + - -0.8917 + - - -2.292213 + - 0.07053 + - 0.000295 + - - -1.354127 + - -1.140756 + - 0.891284 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index afced47ecd..9ba50d1b08 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.738328199528656 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.34394 + - -0.796097 + - 0.183054 + - - -9.0e-06 + - 0.232366 + - -0.436828 + - - -7.2e-05 + - 1.467519 + - 0.374769 + - - 1.344026 + - -0.795961 + - 0.183055 + - - -2.271758 + - -0.280644 + - -0.059203 + - - -1.323164 + - -1.770141 + - -0.306458 + - - -1.247709 + - -0.896894 + - 1.264338 + - - 1.247804 + - -0.896767 + - 1.264339 + - - 1.32335 + - -1.770007 + - -0.306457 + - - 2.271792 + - -0.280413 + - -0.0592 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 26175545d3..de1d7e82a5 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.7130188605455856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.206936 + - -0.222821 + - 0.020088 + - - -2.0e-06 + - 0.56111 + - -0.142136 + - - -1.20694 + - -0.222811 + - 0.020137 + - - 2.082272 + - 0.423357 + - -0.055676 + - - 1.258096 + - -0.767267 + - 0.977233 + - - 1.270102 + - -0.962186 + - -0.782189 + - - 1.4e-05 + - 1.330061 + - 0.512549 + - - -1.270145 + - -0.962176 + - -0.782138 + - - -1.258066 + - -0.767257 + - 0.977283 + - - -2.082275 + - 0.423373 + - -0.055591 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index 4fb2ea80be..d8f08c7c0b 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 N u0 p0 c+1 {1,S} {2,S} {4,D} 7 N u0 p0 c+1 {1,S} {3,S} {5,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.089241264024109 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.146287 + - -0.982941 + - 0.723058 + - - 1.227742 + - 0.014437 + - 0.095588 + - - 2.131156 + - 0.563578 + - -0.42659 + - - 0.001362 + - 0.813827 + - -0.01577 + - - -1.227697 + - 0.01483 + - -0.096143 + - - -1.149634 + - -1.006355 + - -0.684533 + - - -2.129221 + - 0.586788 + - 0.404356 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index 2304de0192..b5e00c0e44 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 N u0 p0 c+1 {1,S} {3,D} {6,S} 6 N u0 p0 c+1 {2,S} {4,D} {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.60990660683174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.321966 + - -1.08569 + - 0.0 + - - 0.86507 + - 0.000875 + - 0.0 + - - 1.319597 + - 1.088437 + - 0.0 + - - -0.864843 + - -0.000987 + - 0.0 + - - -1.31937 + - -1.088549 + - 0.0 + - - -1.321739 + - 1.085578 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index 27ec4b2dc0..327e9c56e0 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,D} {5,S} 5 N u0 p1 c0 {3,D} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.501654687262313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.576521 + - -1.219723 + - 0.0 + - - -0.610565 + - -0.029548 + - 0.0 + - - 1.003449 + - 0.721935 + - 0.0 + - - 1.757006 + - -0.120125 + - 0.0 + - - -1.524544 + - 0.734099 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index e2b0e38570..44b9a63dc3 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 N u0 p1 c0 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.0066494046139787995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.543939 + - - 0.0 + - 0.0 + - -0.543939 + isotopes: + - 14 + - 14 + symbols: + - N + - N LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index b2c9666bb3..7fd3a7e164 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p3 c-1 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.535189396177589 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.686212 + - 0.118809 + - 0.0 + - - -0.798001 + - -0.019565 + - 0.0 + - - 0.928704 + - -0.807907 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index 0891c3fdb4..abdb6cfe55 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.003078687575487 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.590627 + - 0.122252 + - 0.0 + - - -0.710278 + - -0.026684 + - 0.0 + - - 0.959805 + - -0.777002 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index d0c0b0e685..b57be6ec38 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.153533487757893 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.728313 + - -3.4e-05 + - 0.0 + - - -0.435566 + - 0.734462 + - 0.0 + - - -0.435636 + - -0.734418 + - 0.0 + - - 1.300709 + - -6.1e-05 + - -0.927104 + - - 1.300709 + - -6.1e-05 + - 0.927104 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index e13fecd38e..c1c28b50cc 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.9298563882499863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.597272 + - - 0.0 + - 0.0 + - -0.597272 + isotopes: + - 16 + - 16 + symbols: + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index 24314176c5..c73b0ade2d 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.69840474657783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.167102 + - -0.178459 + - 0.0 + - - -0.000593 + - 0.454882 + - 0.0 + - - -1.05417 + - -0.210557 + - 0.0 + - - -0.994515 + - -1.293631 + - 0.0 + - - -1.968855 + - 0.366773 + - 0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index 0483fa2282..fe58d50da4 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.733098122317927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.274046 + - -0.165447 + - 0.0 + - - -0.498911 + - 0.441958 + - 0.0 + - - -1.549938 + - -0.553536 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 0be3eef252..f68665c81e 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 S u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.003876383425766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.942168 + - - 0.0 + - 0.0 + - -0.942168 + isotopes: + - 32 + - 32 + symbols: + - S + - S LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index e0ba5afd2a..76774b3ba0 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.37912959059782 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.761393 + - 1.1e-05 + - -3.8e-05 + - - 0.761393 + - -1.1e-05 + - 3.8e-05 + - - -1.157191 + - 0.043128 + - -1.016256 + - - -1.157288 + - -0.901594 + - 0.470699 + - - -1.157261 + - 0.858524 + - 0.545366 + - - 1.157288 + - 0.901594 + - -0.470699 + - - 1.157261 + - -0.858524 + - -0.545366 + - - 1.157191 + - -0.043128 + - 1.016256 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 52ca2558bd..1c178e6798 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.57629281744396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.146382 + - -0.229677 + - 2.7e-05 + - - 0.63404 + - 0.431429 + - 2.1e-05 + - - 0.38596 + - 1.729615 + - 1.7e-05 + - - -0.63405 + - -0.431432 + - 2.1e-05 + - - -0.385969 + - -1.729618 + - 1.7e-05 + - - -2.146392 + - 0.229674 + - 2.7e-05 + - - 1.147732 + - 2.383677 + - 1.8e-05 + - - -0.580367 + - 2.03439 + - 1.6e-05 + - - 0.580358 + - -2.034393 + - 1.6e-05 + - - -1.147741 + - -2.38368 + - 1.8e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index 9e53bc88a5..e53c1fd002 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.025610371502715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.633765 + - -0.349939 + - -0.054751 + - - 0.491183 + - 0.639901 + - 0.090336 + - - -1.160338 + - -0.09847 + - -0.080283 + - - 1.585414 + - -0.863479 + - -1.015278 + - - 1.59913 + - -1.104868 + - 0.732772 + - - 2.594614 + - 0.165373 + - 0.015805 + - - 0.531146 + - 1.392539 + - -0.698427 + - - 0.545898 + - 1.16991 + - 1.041013 + - - -1.074737 + - -0.926165 + - 0.969794 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index f4618b735e..683d493aae 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.46081785807899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.216716 + - -0.223259 + - -9.0e-06 + - - -0.085669 + - 0.5432 + - -3.0e-05 + - - -1.149334 + - -0.391627 + - 7.4e-05 + - - 1.284835 + - -0.858023 + - 0.884353 + - - 1.284782 + - -0.858162 + - -0.884276 + - - 2.06337 + - 0.465198 + - -8.9e-05 + - - -0.138488 + - 1.189274 + - 0.885598 + - - -0.138541 + - 1.189136 + - -0.885757 + - - -1.980237 + - 0.083842 + - 6.5e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 9959c41160..2b6269cc22 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.295617644855255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.193312 + - -0.208466 + - 0.0 + - - 0.035888 + - 0.437119 + - 0.0 + - - -1.19933 + - -0.111074 + - 0.0 + - - 1.251243 + - -1.291036 + - 0.0 + - - 2.118568 + - 0.347598 + - 0.0 + - - -0.02448 + - 1.518592 + - 0.0 + - - -1.125289 + - -1.068822 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index 12b0a0ad8d..24cce32ac6 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.008676367127467 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.174061 + - -0.206667 + - -3.0e-06 + - - -0.223215 + - 0.479571 + - 4.0e-06 + - - -1.238777 + - -0.361602 + - 8.6e-05 + - - 1.263188 + - -0.847192 + - 0.884789 + - - 1.263131 + - -0.847292 + - -0.884728 + - - 2.002497 + - 0.520301 + - -7.1e-05 + - - -0.180331 + - 1.195889 + - 0.8873 + - - -0.18039 + - 1.195788 + - -0.887375 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index 730e3687bf..d2ffd54e9e 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.198653030582223 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.515892 + - -1.009849 + - -0.119142 + - - 1.791695 + - -0.126457 + - -0.019846 + - - 0.848669 + - 1.002949 + - 0.114958 + - - -0.426628 + - 0.706441 + - -0.353974 + - - -1.114787 + - -0.263906 + - 0.419596 + - - -2.489167 + - -0.456031 + - -0.172846 + - - 1.229444 + - 1.837758 + - -0.473922 + - - 0.838818 + - 1.304663 + - 1.170935 + - - -0.555182 + - -1.207145 + - 0.414929 + - - -1.181561 + - 0.081741 + - 1.46012 + - - -3.042327 + - -1.197414 + - 0.405042 + - - -2.415326 + - -0.805306 + - -1.20283 + - - -3.048026 + - 0.48009 + - -0.162538 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index eeb7939257..efb97f0660 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.31100125578284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.040932 + - -0.585715 + - 2.0e-06 + - - 1.349276 + - 0.549019 + - -3.0e-06 + - - 0.015083 + - 0.711039 + - -1.4e-05 + - - -0.781442 + - -0.459551 + - -2.2e-05 + - - -2.232841 + - -0.043796 + - -3.4e-05 + - - 3.119577 + - -0.533595 + - 1.1e-05 + - - 1.585328 + - -1.56523 + - -2.0e-06 + - - 1.842492 + - 1.51398 + - 1.0e-06 + - - -0.543967 + - -1.060252 + - -0.885622 + - - -0.543982 + - -1.060254 + - 0.88558 + - - -2.463482 + - 0.549918 + - 0.884876 + - - -2.463467 + - 0.549919 + - -0.884947 + - - -2.872154 + - -0.927689 + - -4.0e-05 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index 63fe79a00d..6d1eb2b7f7 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -95.76137063141988 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.130366 + - -0.876889 + - -3.0e-06 + - - 1.034178 + - 0.150612 + - 4.9e-05 + - - -0.172583 + - -0.431221 + - 6.3e-05 + - - -1.303013 + - 0.449251 + - 0.000112 + - - -2.5493 + - -0.401375 + - 0.000121 + - - 1.196825 + - 1.340374 + - 7.5e-05 + - - 2.039243 + - -1.514942 + - 0.879444 + - - 3.095149 + - -0.378028 + - -1.1e-05 + - - 2.039204 + - -1.514893 + - -0.879482 + - - -1.250776 + - 1.092037 + - -0.880458 + - - -1.250733 + - 1.091995 + - 0.880709 + - - -2.586896 + - -1.037328 + - 0.885107 + - - -3.431154 + - 0.24071 + - 0.000157 + - - -2.586938 + - -1.037287 + - -0.884893 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index 5ec53937fc..7315aa856a 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.167673169736968 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.061974 + - -0.399654 + - -1.2e-05 + - - 1.008922 + - 0.683663 + - -7.1e-05 + - - -0.797572 + - -0.058257 + - 0.000463 + - - 1.978307 + - -1.03159 + - -0.88396 + - - 3.052706 + - 0.061939 + - -0.000324 + - - 1.97866 + - -1.03115 + - 0.884284 + - - 1.064903 + - 1.310994 + - 0.885462 + - - 1.064557 + - 1.31056 + - -0.885934 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index daf6ba1b81..371cb76c2d 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.57262692300533 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.029689 + - 0.262119 + - -0.238427 + - - 1.557549 + - 0.33497 + - -0.558705 + - - 0.844909 + - -0.3332 + - 0.507873 + - - -0.647884 + - -0.820235 + - 0.273153 + - - -0.762902 + - -1.445224 + - -1.024694 + - - -1.257526 + - 0.689176 + - 0.107989 + - - -2.626386 + - 0.734937 + - -0.283986 + - - 3.245035 + - 0.742602 + - 0.716163 + - - 3.364986 + - -0.773968 + - -0.191528 + - - 3.596082 + - 0.774161 + - -1.017943 + - - 1.326055 + - -0.164348 + - -1.500142 + - - 1.204588 + - 1.365402 + - -0.607116 + - - -2.755134 + - 0.331187 + - -1.288896 + - - -2.910325 + - 1.784524 + - -0.266893 + - - -3.256557 + - 0.181297 + - 0.418476 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index 32754950af..38ae23513a 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.713108323559062 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.445569 + - -0.220131 + - 0.714856 + - - -1.517065 + - -0.840108 + - -0.318822 + - - -0.645072 + - 0.166025 + - -1.063058 + - - 0.470803 + - 1.165016 + - -0.041815 + - - 1.457928 + - -0.10482 + - 0.788476 + - - 2.250628 + - -1.011464 + - -0.138437 + - - -1.88064 + - 0.297814 + - 1.490823 + - - -3.062544 + - -0.983252 + - 1.191412 + - - -3.112715 + - 0.510191 + - 0.250918 + - - -2.106572 + - -1.378032 + - -1.067546 + - - -0.881755 + - -1.592929 + - 0.156554 + - - -0.065502 + - -0.336454 + - -1.839063 + - - -1.271395 + - 0.907221 + - -1.565054 + - - 2.130339 + - 0.466288 + - 1.430734 + - - 0.814376 + - -0.68976 + - 1.448434 + - - 2.8758 + - -1.693445 + - 0.442141 + - - 1.592008 + - -1.619692 + - -0.760547 + - - 2.894338 + - -0.427501 + - -0.797157 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index c9b478bcf4..8042ce2ebd 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -9,6 +9,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.869727296876036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.691315 + - 6.2e-05 + - -0.002869 + - - 0.790352 + - 6.6e-05 + - -0.0205 + - - -1.102342 + - -0.879713 + - -0.502477 + - - -1.102116 + - 0.890748 + - -0.482943 + - - -1.084881 + - -0.011225 + - 1.024053 + - - 1.346043 + - -0.92639 + - 0.028234 + - - 1.346285 + - 0.925095 + - 0.048389 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index 3439baa7e2..90f403317a 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.305756422927253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.306996 + - 0.007287 + - -0.236792 + - - 1.620515 + - 1.202378 + - -0.084422 + - - 0.263202 + - 1.193788 + - 0.197488 + - - -0.432644 + - -0.003428 + - 0.332551 + - - 0.268483 + - -1.195178 + - 0.178046 + - - 1.625831 + - -1.193144 + - -0.103911 + - - -1.916647 + - -0.008709 + - 0.589366 + - - -2.727718 + - 0.002411 + - -0.706867 + - - 3.367568 + - 0.011401 + - -0.454052 + - - 2.14447 + - 2.145155 + - -0.181878 + - - -0.266289 + - 2.132556 + - 0.318386 + - - -0.256835 + - -2.138126 + - 0.283612 + - - 2.153948 + - -2.131882 + - -0.216683 + - - -2.181593 + - -0.89158 + - 1.175972 + - - -2.184868 + - 0.861608 + - 1.193009 + - - -2.494663 + - -0.872564 + - -1.316521 + - - -2.497879 + - 0.889915 + - -1.299393 + - - -3.799158 + - -0.001546 + - -0.499285 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 70398e3f5b..92f0d9d266 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.781859003662768 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.44001 + - -0.345629 + - 0.076435 + - - 1.31077 + - 0.623734 + - -0.249327 + - - -0.009718 + - 0.212478 + - 0.368087 + - - -0.703758 + - -1.073148 + - -0.141271 + - - -2.058568 + - -0.345179 + - -0.014562 + - - -1.290609 + - 0.9934 + - -0.001692 + - - 3.378295 + - -0.038357 + - -0.387977 + - - 2.205181 + - -1.351505 + - -0.279379 + - - 2.604169 + - -0.406365 + - 1.15492 + - - 1.573407 + - 1.629448 + - 0.094047 + - - 1.185579 + - 0.69115 + - -1.335515 + - - 0.091406 + - 0.16514 + - 1.457031 + - - -0.562124 + - -1.99291 + - 0.425773 + - - -0.448092 + - -1.263172 + - -1.186824 + - - -2.532427 + - -0.544985 + - 0.947272 + - - -2.792971 + - -0.500795 + - -0.804034 + - - -1.210868 + - 1.418135 + - -1.005093 + - - -1.629094 + - 1.771995 + - 0.68182 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index c2346c7468..970df570df 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.96962520952822 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.437041 + - -0.565783 + - -0.186925 + - - 0.730426 + - 0.56226 + - 0.270218 + - - -0.682142 + - 0.594796 + - -0.267001 + - - -1.335204 + - -0.568376 + - 0.215599 + - - 0.887853 + - -1.331096 + - 0.001813 + - - 1.272925 + - 1.444479 + - -0.073316 + - - 0.696403 + - 0.588743 + - 1.367256 + - - -0.653082 + - 0.598788 + - -1.362459 + - - -1.189217 + - 1.504524 + - 0.07724 + - - -2.151812 + - -0.698035 + - -0.2655 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 8480aee471..2b5fa4d58d 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.208729890147204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.660851 + - -3.7e-05 + - 0.0 + - - -0.660872 + - 7.0e-06 + - -2.0e-06 + - - 1.229272 + - 0.922529 + - 0.0 + - - 1.229211 + - -0.922641 + - 0.0 + - - -1.229231 + - 0.922611 + - -2.0e-06 + - - -1.229293 + - -0.922559 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index 8f439fdf4b..18284516f4 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.3825660437241074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.460764 + - -0.556074 + - -0.232684 + - - 0.722849 + - 0.584964 + - 0.283543 + - - -0.679961 + - 0.597522 + - -0.298901 + - - -1.412847 + - -0.591293 + - 0.12888 + - - 2.339709 + - -0.674845 + - 0.250635 + - - 0.90677 + - -1.391509 + - -0.087752 + - - 1.234717 + - 1.505739 + - -0.008362 + - - 0.642043 + - 0.598607 + - 1.383214 + - - -0.599695 + - 0.569655 + - -1.387639 + - - -1.175429 + - 1.538534 + - -0.024796 + - - -1.691386 + - -0.510464 + - 1.098017 + - - -2.251902 + - -0.721974 + - -0.417281 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index b9d0cfb296..ed6a9b0e90 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 86.14778396646673 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.83931 + - 0.154997 + - -0.000524 + - - -0.611524 + - -0.024924 + - -0.000114 + - - 1.681009 + - -0.524392 + - 0.00065 + - - -0.956078 + - -0.576844 + - -0.884751 + - - -1.125337 + - 0.940314 + - -0.00184 + - - -0.955978 + - -0.573625 + - 0.886562 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index 91729012d8..09cf239083 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 122.7058709036586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.934726 + - 1.0e-06 + - -0.047055 + - - 0.499619 + - 0.0 + - -0.016998 + - - 0.569285 + - -1.2e-05 + - 1.095418 + - - 1.004958 + - -0.909503 + - -0.366393 + - - 1.004959 + - 0.909509 + - -0.366374 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 4c9f2f1e4c..187e98bc1a 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {4,D} 4 O u0 p2 c0 {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.6041806575760245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.247175 + - -0.100848 + - 0.0 + - - 0.001671 + - 0.021635 + - 0.0 + - - -1.213743 + - 0.006162 + - 0.0 + - - 2.150294 + - 0.469101 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index cd85918fe0..5002235eb0 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.791139906241018 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.284098 + - - 0.0 + - 0.0 + - 0.094054 + - - 0.0 + - 0.0 + - -1.176339 + - - 0.0 + - 0.0 + - 2.346184 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index c2d58c79d4..0f7ba7336a 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.583385728521728 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.823186 + - 3.0e-06 + - 0.0 + - - 1.127561 + - 1.200179 + - 0.0 + - - -0.259137 + - 1.209644 + - 0.0 + - - -0.925542 + - -3.0e-06 + - 0.0 + - - -0.259133 + - -1.209647 + - 0.0 + - - 1.127565 + - -1.200177 + - 0.0 + - - -2.266492 + - -5.0e-06 + - 0.0 + - - 2.905135 + - 4.0e-06 + - 0.0 + - - 1.665721 + - 2.139409 + - 0.0 + - - -0.823057 + - 2.132603 + - 0.0 + - - -0.823049 + - -2.132608 + - 0.0 + - - 1.665728 + - -2.139405 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index 6859d93501..ea2623dcd9 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.270193765048685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.184176 + - -0.172902 + - 0.0 + - - -0.237894 + - 0.506205 + - 0.0 + - - -1.092367 + - -0.311796 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index 1e07cc958e..ef841fa8a6 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.900997486140774 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.188338 + - -0.223739 + - 0.0 + - - -0.109291 + - 0.544136 + - 0.0 + - - -1.183662 + - -0.334751 + - 6.0e-06 + - - 2.029097 + - 0.472749 + - -5.0e-06 + - - 1.262702 + - -0.854677 + - -0.886148 + - - 1.262706 + - -0.85467 + - 0.886153 + - - -0.203031 + - 1.173216 + - 0.888715 + - - -0.203035 + - 1.173209 + - -0.88872 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 67cfc4c9cd..8e9e103780 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -163.771149854328 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.1e-05 + - 1.8e-05 + - -0.337149 + - - 0.590744 + - -1.100237 + - 0.127072 + - - -1.248222 + - 0.038539 + - 0.127203 + - - 0.657469 + - 1.061725 + - 0.127166 + - - -8.0e-05 + - 6.8e-05 + - -1.428757 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index 8d0be8908e..35fb1d6e1e 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.61559171618439 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.092188 + - -0.120428 + - 0.0 + - - -0.121789 + - 0.400765 + - 0.0 + - - -1.138508 + - -0.164359 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index b56591621a..35d0a1989d 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.79091759639989 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.694919 + - 0.187172 + - 0.0 + - - -0.588112 + - -0.0286 + - 0.0 + - - 1.115914 + - -0.854781 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index f0011b998e..cc707d436c 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 C u1 p1 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.94192118174493 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.761475 + - - 0.0 + - 0.0 + - -0.507176 + isotopes: + - 12 + - 19 + symbols: + - C + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 64384cd829..45f6b87ed9 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.334859902520925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.704113 + - - 0.0 + - 0.0 + - -0.625493 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index b7c6a6983f..7e4503ba12 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.035905299576843 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.523646 + - - 0.0 + - 0.0 + - -0.67142 + - - 0.939215 + - 0.0 + - 1.109726 + - - -0.939215 + - 0.0 + - 1.109726 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index fa82eafda8..4ad4c5af9a 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -100.77546274146368 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.311744 + - - -1.130284 + - 0.0 + - -0.208339 + - - 1.130284 + - 0.0 + - -0.208339 + - - 0.0 + - 0.0 + - 1.452086 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index 14416ea0c9..31fdd15d62 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.71963445239568 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.129976 + - -0.398719 + - 0.000181 + - - -1.125164 + - 0.260402 + - 6.1e-05 + - - 1.113208 + - 0.089525 + - 0.000397 + - - -0.10029 + - -1.49574 + - 0.000131 + - - 1.049314 + - 1.053961 + - 0.000434 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index 2c90a22f87..869df178b0 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.114638707862907 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.589448 + - 0.220462 + - 0.0 + - - -0.608372 + - -0.049989 + - 0.0 + - - 1.25027 + - -0.841067 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index a5277872aa..a1803046cf 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.06036654604182 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.682426 + - -0.425446 + - 0.0 + - - 1.582672 + - 0.329584 + - 0.0 + - - -1.014509 + - 0.076912 + - 0.0 + - - 0.749106 + - -1.519804 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index c75d79ae76..d4ec1535a2 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -88.08119547498433 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.082874 + - -0.193281 + - 0.0 + - - -0.126688 + - 0.375484 + - 0.0 + - - -1.12196 + - -0.246081 + - 0.0 + - - -0.016474 + - 1.465685 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index a17acce208..c046e231d3 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u1 p0 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.303181257382013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.558064 + - -0.172554 + - 0.0 + - - 1.359756 + - 0.61371 + - 0.0 + - - -0.588649 + - 0.052937 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index f3792b3413..48196003ba 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.376528723254676 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.055105 + - -0.221455 + - -6.0e-06 + - - -1.168075 + - 0.211057 + - 6.0e-06 + - - 1.143438 + - 0.120862 + - 4.0e-06 + - - 0.079745 + - -1.372561 + - -3.8e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index 6da81f8e0f..18e5ee7abe 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p1 c-1 {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.353183748166025 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.075629 + - -0.119857 + - 0.0 + - - -0.233653 + - 0.02493 + - 0.0 + - - -1.399669 + - 0.003573 + - 0.0 + - - 1.438867 + - 0.774868 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 81d677db21..3b3a02f5aa 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.95224642890634 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.090218 + - -1.2e-05 + - 0.0 + - - 0.758176 + - -2.0e-06 + - 0.0 + - - -0.126397 + - 1.173887 + - 0.0 + - - -1.395034 + - 0.735079 + - 0.0 + - - -1.395045 + - -0.735051 + - 0.0 + - - -0.126415 + - -1.173878 + - 0.0 + - - 2.653566 + - 0.925354 + - 0.0 + - - 2.653552 + - -0.925386 + - 0.0 + - - 0.216411 + - 2.197498 + - 0.0 + - - -2.285136 + - 1.347539 + - 0.0 + - - -2.285156 + - -1.347498 + - 0.0 + - - 0.216379 + - -2.197494 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index 0207246f07..b28f6450f9 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.010400819362084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000256 + - -1.14991 + - 0.0 + - - -1.085601 + - -0.346321 + - 0.0 + - - -0.715102 + - 0.952729 + - 0.0 + - - 0.714705 + - 0.953038 + - 0.0 + - - 1.085765 + - -0.345851 + - 0.0 + - - -2.04114 + - -0.841286 + - 0.0 + - - -1.371921 + - 1.806036 + - 0.0 + - - 1.371156 + - 1.806629 + - 0.0 + - - 2.041518 + - -0.840403 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index f758aff90b..5719c6cb16 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.95153505178197 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.71317 + - -0.170075 + - 0.0 + - - 0.655782 + - 0.389052 + - 0.0 + - - -0.655786 + - -0.389054 + - 0.0 + - - -1.713174 + - 0.170073 + - 0.0 + - - 0.544324 + - 1.489847 + - 0.0 + - - -0.544328 + - -1.489849 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index 268fe4287b..ab1b5fa702 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.238356190041866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.703659 + - 0.071235 + - 0.095465 + - - -0.70365 + - 0.071347 + - -0.09538 + - - 1.140566 + - 0.320772 + - -0.779514 + - - 1.056648 + - -0.83254 + - 0.385817 + - - -1.056655 + - -0.832122 + - -0.386662 + - - -1.140551 + - 0.319992 + - 0.779856 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 5876296470..f7e0412ede 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.57758302748294 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.182004 + - 0.269659 + - 0.00084 + - - 0.858895 + - 0.693724 + - 0.000379 + - - -0.174031 + - -0.184916 + - -0.000103 + - - 0.170465 + - -1.478501 + - -8.8e-05 + - - -1.748349 + - 0.362451 + - -0.000661 + - - 2.663418 + - 0.592889 + - 0.829208 + - - 2.664044 + - 0.593038 + - -0.827106 + - - 0.614575 + - 1.670336 + - 0.000367 + - - -0.5615 + - -2.161649 + - -0.000436 + - - 1.14186 + - -1.73872 + - 0.000261 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index 5537d9a2b5..da8ccc4757 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.61872403436669 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.591647 + - -0.025644 + - 0.069745 + - - -0.734177 + - 0.151488 + - -0.025488 + - - 1.017047 + - -0.902339 + - -0.196449 + - - 1.130755 + - 0.79411 + - -0.153448 + - - -1.148917 + - -0.77901 + - 0.025418 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index e914483971..6c94523a66 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p2 c-1 {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.60431783428898 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110995 + - -0.134901 + - 0.0 + - - -0.110509 + - 0.017764 + - 0.0 + - - -1.229502 + - 0.009478 + - 0.0 + - - 1.574076 + - 0.769402 + - 0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index 467af47013..4e988f8413 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.198980071501541 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.03962 + - - 0.0 + - 0.0 + - -1.379188 + isotopes: + - 79 + - 1 + symbols: + - Br + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index 976eb14ec9..a525be20d0 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.024806695049843 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.070661 + - - 0.0 + - 0.0 + - -1.207613 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index 0aa5e3704c..fc440a61b1 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c0 {1,T} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.54868970811805 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.495425 + - - 0.0 + - 0.0 + - 0.648128 + - - 0.0 + - 0.0 + - -1.563045 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 35bd2c25ee..7e346aeb17 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.83125864685742 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.089559 + - - 0.0 + - 0.0 + - -0.828457 + isotopes: + - 19 + - 1 + symbols: + - F + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index c5d6f469aa..e3c1a2a3e7 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p1 c-1 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.625983859387325 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.735077 + - - 0.0 + - 0.0 + - -0.427434 + - - 0.0 + - 0.0 + - -1.423334 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index 957f0c3f83..418310ae51 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.17432625192229 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.702619 + - -0.117247 + - -0.047044 + - - 0.702619 + - 0.117247 + - -0.047044 + - - -1.017667 + - 0.634429 + - 0.465162 + - - 1.017667 + - -0.634429 + - 0.465162 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index 95542f893d..b0496787e5 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.592530011733822 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.100466 + - - -0.968987 + - 0.0 + - -0.823098 + - - 0.968987 + - 0.0 + - -0.823098 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index f6b01c4877..6bca00b73c 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 O u0 p3 c-1 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.025619237499349 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.106989 + - - 0.0 + - 0.0 + - -0.857528 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 9ca3228dcc..fee15af5d1 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.27984639454115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110267 + - -0.020227 + - 0.0 + - - -0.133055 + - 0.419283 + - 0.0 + - - -1.152763 + - -0.171532 + - 0.0 + - - 1.110452 + - -0.992255 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 1a672465dd..5d4c805b12 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.39669366389098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.106722 + - - 0.0 + - 0.0 + - -0.864241 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index ad2e32ac5e..893665e2c5 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.985142532412406 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.678358 + - -1.9e-05 + - -0.149546 + - - 0.715472 + - 7.0e-06 + - 0.139026 + - - -1.041248 + - -0.811925 + - 0.338922 + - - -1.041244 + - 0.811988 + - 0.338758 + - - 1.115433 + - -8.0e-05 + - -0.731715 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index 9ac89660b0..a9182a03c9 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.180252090470975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.679608 + - -0.028901 + - 0.073317 + - - -0.665182 + - 0.12379 + - -0.028778 + - - 1.234924 + - 0.88262 + - -0.086926 + - - 1.116034 + - -0.996549 + - -0.143203 + - - -1.095726 + - -0.728285 + - 0.052253 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index f3a9cb575a..e7fbc1144c 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.695852221515715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.701176 + - 0.224915 + - 0.0 + - - -0.544676 + - -0.152843 + - 0.0 + - - 1.249338 + - -0.744456 + - 0.0 + - - -1.107728 + - 0.630853 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index f05b868a6c..4a3ba9add8 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 169.03725410282235 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.620793 + - -0.034314 + - 0.0 + - - -0.608205 + - 0.128179 + - 0.0 + - - 1.069384 + - -1.030104 + - 0.0 + - - 1.221671 + - 0.874844 + - 0.0 + - - -1.152997 + - -0.684302 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index 8cf7b6551a..41a28cf9d1 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c+1 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 144.7373370156962 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.099401 + - 0.104945 + - 0.0 + - - -0.110409 + - -0.010965 + - 0.0 + - - -1.228421 + - -0.014609 + - 0.0 + - - 1.676461 + - -0.690629 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index 92de20f2fa..3dd3542d30 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 O u0 p3 c-1 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.108255494975648 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.336695 + - - 0.0 + - 0.0 + - -1.464333 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index bad041591e..1fbdafcb6c 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.616028401331292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.435138 + - 0.115946 + - 0.0 + - - -0.375345 + - -0.004777 + - 0.0 + - - 1.731888 + - -0.799738 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index 3f45d50498..e74f4eceae 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.86983587998951 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.083924 + - 0.117096 + - 0.0 + - - -0.588316 + - -0.009529 + - 0.0 + - - 1.383204 + - -0.79834 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 04eba56e8a..341dad89f5 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.300627558165438 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.687195 + - 0.118143 + - 0.0 + - - -0.712847 + - -0.015889 + - 0.0 + - - 0.932021 + - -0.817278 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index f6d70ebca3..caa9634cb1 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u0 p3 c-1 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.101990061203399 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.792183 + - - 0.0 + - 0.0 + - -0.704213 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index 3c7cbe0f84..c4097a2332 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u2 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 82.30831250051831 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.130446 + - - 0.0 + - 0.0 + - -0.908137 + isotopes: + - 14 + - 1 + symbols: + - N + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index 87474bc7ce..6fcfcc20e6 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.3134781811949 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.631924 + - 0.123475 + - 0.0 + - - -0.584459 + - 0.098345 + - 0.0 + - - 1.406131 + - -0.6548 + - 0.0 + - - -1.105021 + - -0.781631 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index e075bc1c1d..20727f52ef 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.039592918252297 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.268872 + - -0.676167 + - -0.000254 + - - -1.0e-06 + - 0.125104 + - -5.0e-06 + - - -7.0e-06 + - 1.452109 + - -6.0e-05 + - - -1.268867 + - -0.676178 + - 0.00031 + - - 1.312759 + - -1.327378 + - -0.877966 + - - 1.313151 + - -1.327303 + - 0.877494 + - - 2.151788 + - -0.03767 + - -0.000479 + - - -0.924129 + - 2.017996 + - 0.000123 + - - 0.92411 + - 2.018004 + - -0.000289 + - - -2.151789 + - -0.037689 + - 0.000483 + - - -1.31314 + - -1.327386 + - -0.877385 + - - -1.312747 + - -1.327318 + - 0.878075 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 242efa41c8..4e13b81141 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.05398704153749 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.152429 + - -0.113999 + - 0.0 + - - -0.047599 + - 0.018772 + - 0.0 + - - -1.207029 + - 0.010461 + - 0.0 + - - 1.822979 + - 0.63191 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index 74c81d6c3f..2d678a4b8b 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {2,T} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.30630154242595 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.171048 + - - 0.0 + - 0.0 + - 0.01959 + - - 0.0 + - 0.0 + - -1.172497 + - - 0.0 + - 0.0 + - 2.232213 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 94a9303448..00b68fe509 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.573089685501426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.650336 + - -1.39645 + - -2.6e-05 + - - -0.516612 + - 0.098249 + - -1.5e-05 + - - -1.581388 + - 0.89974 + - -3.1e-05 + - - 0.830386 + - 0.679616 + - 1.5e-05 + - - 1.970206 + - -0.003666 + - 3.5e-05 + - - -1.697543 + - -1.695453 + - -4.9e-05 + - - -0.168532 + - -1.830552 + - -0.879466 + - - -0.168569 + - -1.830562 + - 0.879429 + - - -2.589929 + - 0.505075 + - -5.4e-05 + - - -1.473762 + - 1.977995 + - -2.3e-05 + - - 0.86928 + - 1.765151 + - 2.1e-05 + - - 1.99434 + - -1.08668 + - 3.0e-05 + - - 2.925416 + - 0.504945 + - 5.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index a627c77028..403a433474 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.21588384962448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.203377 + - - 0.0 + - 0.0 + - -0.103642 + - - 0.0 + - 0.0 + - -1.258502 + - - 0.939888 + - 0.0 + - 1.732407 + - - -0.939888 + - 0.0 + - 1.732407 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index 462fe735cf..28b95c0c84 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.64013576813731 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.187751 + - -0.585341 + - 0.0 + - - 1.21788 + - 0.022995 + - 0.0 + - - 5.0e-06 + - 0.832546 + - 0.0 + - - -1.217874 + - 0.023001 + - 0.0 + - - -2.187748 + - -0.585331 + - 0.0 + - - 6.0e-06 + - 1.477531 + - -0.881397 + - - 6.0e-06 + - 1.477531 + - 0.881397 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index ab6e6d113a..7d24c6f673 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.57419368516878 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.334234 + - 0.0 + - 0.977863 + - - 1.17875 + - 0.0 + - 0.304233 + - - 1.207478 + - 0.0 + - -1.076927 + - - 0.0 + - 0.0 + - -1.758284 + - - -1.207478 + - 0.0 + - -1.076927 + - - -1.17875 + - 0.0 + - 0.304233 + - - -2.334234 + - 0.0 + - 0.977863 + - - 0.0 + - 0.0 + - 1.024547 + - - 2.155775 + - 0.0 + - -1.59545 + - - 0.0 + - 0.0 + - -2.840315 + - - -2.155775 + - 0.0 + - -1.59545 + - - 0.0 + - 0.0 + - 2.104988 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index bf626efd91..3588fa614d 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.953782577077504 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.3e-05 + - 1.0e-06 + - -8.0e-06 + - - -0.214603 + - -0.892239 + - -0.586252 + - - -0.532118 + - -0.052374 + - 0.948648 + - - 1.070859 + - 0.062359 + - 0.187397 + - - -0.324284 + - 0.882241 + - -0.549847 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 2c6feb6f57..110c3d211c 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.142491164297772 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.149669 + - -0.019813 + - -3.8e-05 + - - -0.657861 + - 0.08619 + - -0.000179 + - - 1.517367 + - -0.521075 + - 0.892866 + - - 1.517474 + - -0.521624 + - -0.89259 + - - 1.516269 + - 1.00539 + - -0.000331 + - - -0.901735 + - -1.230011 + - 0.000237 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 5215783cfe..2197f44dff 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.863890817895665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-05 + - -1.0e-05 + - -0.15359 + - - 0.345025 + - -0.95548 + - 0.298489 + - - -0.999901 + - 0.178917 + - 0.298581 + - - 0.654946 + - 0.776483 + - 0.298546 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index c3a5f7039c..7197ad023d 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.39374078839246 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.583169 + - -0.030039 + - 0.0 + - - -0.66385 + - 0.15375 + - 0.0 + - - 1.243337 + - 0.837603 + - 0.0 + - - 1.068261 + - -1.011342 + - 0.0 + - - -1.165419 + - -0.733533 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 9ab80db425..0918de3e81 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.3806436383497 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659709 + - -0.020405 + - -1.4e-05 + - - -0.743498 + - 0.121564 + - -5.8e-05 + - - 1.023505 + - -0.544904 + - 0.890883 + - - 1.082081 + - 0.983593 + - -0.000184 + - - 1.023529 + - -0.545215 + - -0.890718 + - - -1.140431 + - -0.749267 + - 8.0e-05 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index e601d2cf89..2d654ffc00 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.856896030672395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.525902 + - -1.9e-05 + - 9.0e-06 + - - 0.791795 + - 9.1e-05 + - -8.0e-05 + - - -1.034975 + - -0.667379 + - -0.776673 + - - -1.035083 + - 1.006249 + - -0.189476 + - - -1.034916 + - -0.339054 + - 0.966304 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index 519ea24509..02588bf75e 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.261625519452416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.570533 + - 5.0e-06 + - -0.01385 + - - 0.786261 + - -1.8e-05 + - -0.006207 + - - -1.001741 + - -0.908189 + - -0.456659 + - - -0.868502 + - 0.000411 + - 1.051731 + - - -1.001705 + - 0.907885 + - -0.457338 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index f3e6c0fc44..c2f4c21d24 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.9255490506944385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.159198 + - -0.6219 + - 0.093425 + - - 1.247605 + - 0.06167 + - -0.03439 + - - 0.062363 + - 0.926656 + - -0.205231 + - - -1.071674 + - 0.426534 + - 0.427745 + - - -1.55332 + - -0.77506 + - -0.135072 + - - -0.096847 + - 1.06531 + - -1.283076 + - - 0.28113 + - 1.89948 + - 0.235464 + - - -1.79692 + - -0.642673 + - -1.196111 + - - -2.456704 + - -1.037076 + - 0.410706 + - - -0.823294 + - -1.585294 + - -0.034082 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index dfa840ecf6..45848e9309 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.588625766308468 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.515561 + - 1.1e-05 + - -8.0e-06 + - - 0.420699 + - 3.1e-05 + - 3.1e-05 + - - -1.851432 + - 0.506539 + - -0.898818 + - - -1.851492 + - 0.525118 + - 0.888054 + - - -1.851461 + - -1.031639 + - 0.010717 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index d4a1ef7012..749e80084f 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.111573535254315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.63079 + - 5.0e-06 + - 3.5e-05 + - - -0.747869 + - -9.0e-06 + - -2.8e-05 + - - 0.985917 + - 0.893731 + - -0.515807 + - - 0.985832 + - -0.00012 + - 1.031977 + - - 0.985901 + - -0.893606 + - -0.516017 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index 151df721d8..2987410067 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -79.98039033310646 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.355279 + - -0.400015 + - -0.000155 + - - 0.468504 + - 0.719941 + - -0.00053 + - - -0.829444 + - 0.429881 + - 0.000154 + - - -1.3006 + - -0.668827 + - 0.00104 + - - 1.195668 + - -1.012785 + - -0.887108 + - - 2.358342 + - 0.016858 + - -0.00082 + - - 1.196368 + - -1.011635 + - 0.887717 + - - -1.410241 + - 1.361713 + - -0.000221 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index 871b020ca4..1275bc1d9d 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.76953380192626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115719 + - -0.223396 + - -0.020823 + - - -0.024306 + - 0.599561 + - 0.026208 + - - -1.155986 + - -0.261257 + - 0.102784 + - - 1.959963 + - 0.46708 + - -0.029036 + - - 1.131391 + - -0.83685 + - -0.927202 + - - 1.174165 + - -0.866291 + - 0.860965 + - - -1.570665 + - -0.105184 + - -0.752557 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index 48733c87b6..7479391873 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {5,S} 8 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.76199090518667 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.458882 + - -1.238647 + - 0.00023 + - - -0.61276 + - -0.049247 + - 3.1e-05 + - - -1.621045 + - 0.583731 + - -6.3e-05 + - - 0.525969 + - 0.743646 + - -0.000118 + - - 1.746773 + - 0.005294 + - -8.0e-06 + - - 1.83127 + - -0.612721 + - 0.892647 + - - 1.831245 + - -0.613025 + - -0.892455 + - - 2.510206 + - 0.779288 + - -0.000151 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index 8d26ee15bf..b7e0059273 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.521698369577193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.626621 + - -0.13454 + - -7.5e-05 + - - 0.35535 + - 0.50359 + - -0.00038 + - - -0.671612 + - -0.43305 + - 0.000331 + - - -1.715653 + - 0.082638 + - 7.5e-05 + - - 2.170703 + - 0.174041 + - -0.892289 + - - 1.498131 + - -1.217554 + - 0.000788 + - - 2.170954 + - 0.175433 + - 0.891501 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index 5dec831d51..bc6778db89 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.115190735309945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.982271 + - -0.723656 + - -0.136822 + - - 1.32013 + - 0.596754 + - 0.233754 + - - -0.107879 + - 0.706558 + - -0.259512 + - - -0.89308 + - -0.281255 + - 0.360764 + - - -2.224322 + - -0.268301 + - -0.070164 + - - 1.434358 + - -1.563798 + - 0.289739 + - - 2.008505 + - -0.855593 + - -1.221364 + - - 3.008884 + - -0.76429 + - 0.230124 + - - 1.323284 + - 0.726983 + - 1.319015 + - - 1.885849 + - 1.432555 + - -0.187239 + - - -0.514285 + - 1.703575 + - -0.033874 + - - -0.141672 + - 0.578826 + - -1.353266 + - - -2.7517 + - -1.059264 + - 0.461456 + - - -2.299791 + - -0.453579 + - -1.150266 + - - -2.709702 + - 0.692563 + - 0.149002 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 68bcc0fb0b..8c382c1e3b 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.62360907792283 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - 9.8e-05 + - 0.0 + - - -0.948619 + - -0.514931 + - 0.0 + - - 0.02834 + - 1.079131 + - 0.0 + - - 0.920287 + - -0.564015 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index bc27573dfd..174331977f 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.31702799775478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.597958 + - -0.016238 + - -1.4e-05 + - - -0.812749 + - 0.149773 + - -4.6e-05 + - - 1.078068 + - -0.547169 + - -0.882799 + - - 1.091997 + - 0.975059 + - -0.000138 + - - 1.078055 + - -0.546943 + - 0.882914 + - - -1.2125 + - -0.7937 + - 7.1e-05 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index 93cc75d592..4876a19e79 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.199754804009935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.624517 + - -0.012902 + - 7.2e-05 + - - -0.797958 + - 0.153333 + - 0.000758 + - - 0.960625 + - -0.58232 + - -0.878727 + - - 1.125357 + - 0.955283 + - 0.001651 + - - 0.961109 + - -0.585433 + - 0.876662 + - - -1.209795 + - -0.783179 + - -0.000788 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 2de4087363..2a97c52624 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.0294750872556078 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.703466 + - 3.0e-06 + - 0.018034 + - - 0.746322 + - 1.1e-05 + - -0.119349 + - - -1.113257 + - 0.877787 + - -0.48398 + - - -1.072075 + - -4.5e-05 + - 1.05261 + - - -1.113256 + - -0.877734 + - -0.484062 + - - 1.148228 + - 0.812488 + - 0.32734 + - - 1.14823 + - -0.812505 + - 0.327269 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index 3637ae6942..3870f6e8dc 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.656664858747536 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.216441 + - 1.1e-05 + - 0.050536 + - - -0.754815 + - 1.1e-05 + - -0.361485 + - - 0.054058 + - -1.189114 + - 0.159339 + - - 1.520835 + - -0.775236 + - -0.029425 + - - 1.520843 + - 0.775232 + - -0.029385 + - - 0.054065 + - 1.189117 + - 0.15937 + - - -2.73654 + - 0.882499 + - -0.32804 + - - -2.307551 + - -3.0e-06 + - 1.140375 + - - -2.736547 + - -0.882464 + - -0.328063 + - - -0.695239 + - 2.4e-05 + - -1.456954 + - - -0.168877 + - -1.325228 + - 1.222957 + - - -0.192537 + - -2.125339 + - -0.344236 + - - 2.161957 + - -1.187488 + - 0.750034 + - - 1.900831 + - -1.152849 + - -0.9802 + - - 1.900868 + - 1.152892 + - -0.98013 + - - 2.16195 + - 1.187434 + - 0.750113 + - - -0.16888 + - 1.325213 + - 1.222988 + - - -0.192516 + - 2.125354 + - -0.344189 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index 230b7530ea..f310807626 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -105.72016045327423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.500429 + - - -1.098813 + - 0.0 + - -0.288634 + - - 1.098813 + - 0.0 + - -0.288634 + - - 0.0 + - -0.911346 + - 1.102731 + - - 0.0 + - 0.911346 + - 1.102731 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 0c9606b8c9..41cb38fe87 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 92.57580093234557 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.111979 + - - -0.995383 + - 0.0 + - -0.306474 + - - 0.995383 + - 0.0 + - -0.306474 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index 17d587bd0b..a0f77eef35 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.265068489451764 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.500205 + - - 0.0 + - 0.0 + - -0.735901 + - - 0.93718 + - 0.0 + - 1.070865 + - - -0.93718 + - 0.0 + - 1.070865 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index f9f692d1c1..147f49cb25 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.7528599557241 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.161381 + - - 0.0 + - 0.0 + - -0.961415 + isotopes: + - 12 + - 1 + symbols: + - C + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index 710b991d12..11ca1cbec6 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 258.86802654190694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7e-05 + - 0.000105 + - 0.0 + - - 0.076537 + - 1.089283 + - 0.0 + - - -0.981498 + - -0.478219 + - 0.0 + - - 0.905021 + - -0.610748 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index a6f42140c6..e01d7251a4 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.175949752664856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.03406 + - -0.215081 + - -2.0e-06 + - - -0.061473 + - 0.605575 + - -5.0e-06 + - - -1.219987 + - -0.276158 + - 8.0e-06 + - - 1.057077 + - -0.876517 + - -0.888236 + - - 1.943866 + - 0.412605 + - -1.2e-05 + - - 1.057085 + - -0.8765 + - 0.888245 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index e901cab7f7..1e92c49b6e 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.331981281681367 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.083248 + - -0.181802 + - -3.0e-05 + - - -0.158115 + - 0.537332 + - -0.000148 + - - -1.174229 + - -0.272883 + - 0.000187 + - - 1.139916 + - -0.798923 + - 0.895724 + - - 1.139761 + - -0.799482 + - -0.895409 + - - 1.863847 + - 0.576194 + - -0.000334 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 5226207f24..3ddf932960 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.104230757604455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.768652 + - -0.296362 + - 0.178396 + - - -0.507684 + - 0.161928 + - -0.501594 + - - 1.08408 + - -0.525063 + - 0.049599 + - - 0.381646 + - 1.141877 + - 0.153652 + - - -1.621154 + - -0.367956 + - 1.256616 + - - -2.57797 + - 0.412223 + - -0.017463 + - - -2.078292 + - -1.274891 + - -0.189465 + - - -0.573684 + - 0.239944 + - -1.581461 + - - 0.870104 + - 1.891107 + - -0.456733 + - - 0.116028 + - 1.468426 + - 1.15245 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index a4c0a468a9..a2d0ca7f3c 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.085148499979155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086644 + - 0.612249 + - 0.0 + - - -1.0e-06 + - 2.0e-06 + - 0.0 + - - -1.073546 + - 0.634938 + - 0.0 + - - -0.013098 + - -1.247182 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index 258a8ffedf..3c24f91397 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,S} {3,D} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.711096259962968 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.105454 + - 0.56272 + - 0.0 + - - -0.142838 + - -0.036235 + - 0.0 + - - -0.144937 + - -1.237966 + - 0.0 + - - -1.050218 + - 0.727771 + - 0.0 + - - 1.715576 + - -0.188672 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index e75f719e13..e871c50fb5 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u1 p1 c0 {2,D} 2 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.27011389723147 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.607977 + - - 0.0 + - 0.0 + - -0.531872 + isotopes: + - 14 + - 16 + symbols: + - N + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index c6fc24ba1e..dd0c1006c7 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u1 p0 c0 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 108.21963961516535 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.623793 + - - 0.0 + - 0.0 + - -0.534653 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 9404542614..ee0a40f731 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.1725654347263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.45802 + - - -1.060747 + - 0.0 + - -0.200409 + - - 1.060747 + - 0.0 + - -0.200409 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index d8521a3220..54734625f3 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.994976512355436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.276323 + - -1.073721 + - 1.5e-05 + - - 1.714566 + - -1.0e-06 + - 0.0 + - - 2.276324 + - 1.073718 + - -1.5e-05 + - - 0.240765 + - 0.0 + - 0.0 + - - -0.425894 + - -1.211854 + - 2.6e-05 + - - -1.810382 + - -1.203781 + - 2.6e-05 + - - -2.500591 + - 1.0e-06 + - 0.0 + - - -1.810381 + - 1.203782 + - -2.6e-05 + - - -0.425893 + - 1.211854 + - -2.6e-05 + - - 0.138148 + - -2.132864 + - 4.6e-05 + - - -2.350887 + - -2.140982 + - 4.7e-05 + - - -3.583048 + - 1.0e-06 + - 0.0 + - - -2.350884 + - 2.140983 + - -4.7e-05 + - - 0.13815 + - 2.132864 + - -4.6e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index 060444eaf2..8165f51448 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.86917622186228 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.318427 + - - -1.091189 + - 0.0 + - -0.139175 + - - 1.091189 + - 0.0 + - -0.139175 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index a9976fed8b..90559d9ca0 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.87680520174218 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.315077 + - 0.000291 + - -0.00388 + - - 0.173329 + - -1.1e-05 + - -0.009339 + - - 0.72624 + - 1.076154 + - 0.003536 + - - 0.725667 + - -1.076484 + - 0.002666 + - - -1.655811 + - -0.902394 + - -0.499661 + - - -1.621091 + - -0.002213 + - 1.04062 + - - -1.655531 + - 0.905372 + - -0.49544 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index e771b561d9..1770bdc44f 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p0 c+1 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 228.27091760367912 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.109092 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.109092 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index 010c7af22e..fcc8198523 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.108532850898264 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.64586 + - -1.024892 + - 0.0 + - - -0.053628 + - -9.0e-06 + - 0.0 + - - 0.645652 + - 1.025016 + - 0.0 + - - -1.246038 + - -0.000129 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index dada7ae845..775bad6295 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.598551899006331 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.053019 + - -0.059186 + - 0.0 + - - -0.797934 + - 0.52191 + - 0.0 + - - -1.537709 + - -0.327641 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index 91cd788223..42c94d2c26 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.306106026327388 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.555146 + - 0.156836 + - 0.0 + - - -0.619246 + - -0.039658 + - 0.0 + - - 1.057672 + - -0.776002 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index 9e767453c2..ee41f666d9 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p1 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.17953595012833 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.160058 + - -0.51611 + - 0.0 + - - -1.048346 + - 0.252337 + - 0.0 + - - 1.070832 + - 0.07071 + - 0.0 + - - 0.914573 + - 1.033828 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index cbcd89d73d..c4dc7bfe0d 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p0 c+1 {1,D} {3,D} 3 N u0 p2 c-1 {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.055368684036363 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.188265 + - - 0.0 + - 0.0 + - 0.073053 + - - 0.0 + - 0.0 + - -1.103119 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index cbbaba2ad6..0ed971f318 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.371629845460767 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.536405 + - -0.030461 + - 0.0 + - - 0.728906 + - 0.007646 + - 0.0 + - - -1.038946 + - 0.067093 + - -0.874068 + - - -1.038946 + - 0.067093 + - 0.874068 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index 1be3930284..5e22038045 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.414046520552207 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.252145 + - -3.0e-06 + - 0.0 + - - -0.588216 + - 1.0e-06 + - 0.0 + - - -1.069904 + - 1.078499 + - 0.0 + - - -1.069909 + - -1.078496 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 8cb96fb38f..a48b8183c1 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 S u0 p2 c0 {6,S} {8,S} 8 S u0 p2 c0 {1,S} {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.13385103995276 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.198959 + - -0.81296 + - 0.496778 + - - 2.129734 + - 0.980049 + - -0.496777 + - - 0.81296 + - 2.198959 + - 0.496778 + - - -0.980049 + - 2.129734 + - -0.496777 + - - -2.198959 + - 0.81296 + - 0.496778 + - - -2.129734 + - -0.980049 + - -0.496777 + - - -0.81296 + - -2.198959 + - 0.496778 + - - 0.980049 + - -2.129734 + - -0.496777 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 8d2e095555..1f0170fe65 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.77491508988144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.344901 + - 0.0 + - 1.696654 + - - 0.693341 + - 0.0 + - 0.533463 + - - 1.391381 + - 0.0 + - -0.656199 + - - 0.692857 + - 0.0 + - -1.854983 + - - -0.692857 + - 0.0 + - -1.854983 + - - -1.391381 + - 0.0 + - -0.656199 + - - -0.693341 + - 0.0 + - 0.533463 + - - -1.344901 + - 0.0 + - 1.696654 + - - 2.472792 + - 0.0 + - -0.627231 + - - 1.237633 + - 0.0 + - -2.789463 + - - -1.237633 + - 0.0 + - -2.789463 + - - -2.472792 + - 0.0 + - -0.627231 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index b855e50a06..f1b84c1438 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.223469276917067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000483 + - -1.060507 + - -0.003107 + - - -1.030616 + - -0.063828 + - -0.00137 + - - -0.000555 + - 1.073703 + - 0.000671 + - - 1.030613 + - -0.062825 + - -0.001356 + - - -1.660935 + - -0.131343 + - -0.892208 + - - -1.66099 + - -0.134502 + - 0.889184 + - - -0.000866 + - 1.699894 + - 0.889959 + - - -0.000855 + - 1.703085 + - -0.886361 + - - 1.661042 + - -0.132885 + - 0.889206 + - - 1.66101 + - -0.129727 + - -0.892185 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index eb7dcd8de3..5896903d56 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.447141557287402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.729518 + - -0.370292 + - -3.4e-05 + - - 4.0e-06 + - 0.842109 + - 2.0e-06 + - - -0.729567 + - -0.370258 + - 1.4e-05 + - - 1.264283 + - -0.590947 + - 0.918866 + - - 1.264223 + - -0.590929 + - -0.918973 + - - -1.264281 + - -0.590888 + - 0.918949 + - - -1.264342 + - -0.59087 + - -0.91889 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index 8f08b3a945..e32bdc8752 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.094518106969154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.249752 + - -0.116384 + - 0.0 + - - -0.026392 + - 0.037488 + - 0.0 + - - -1.191499 + - 0.001295 + - 0.0 + - - 2.127399 + - 0.497514 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index 5f23f57233..8533ec3db6 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c+1 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 197.42976436231206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.51315 + - - 0.0 + - 0.0 + - -0.585495 + - - 0.0 + - 0.0 + - 1.609925 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index b448f1d452..55c2cfaf4c 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.3341495554318 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -8.2e-05 + - -0.057023 + - - -0.035548 + - -0.941184 + - 0.195183 + - - 0.832745 + - 0.439649 + - 0.195365 + - - -0.797229 + - 0.501208 + - 0.195354 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index 87ebac386e..33d197ab90 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.513036038899902 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.087399 + - 0.0 + - 0.261554 + - - 0.0 + - 0.0 + - -0.589182 + - - -1.087399 + - 0.0 + - 0.261554 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index 0a3bbac0dc..35017bdc20 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p1 c+1 {1,S} {3,D} 3 O u0 p2 c0 {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.55220765124488 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.061844 + - 0.0 + - 0.212107 + - - 0.0 + - 0.0 + - -0.424213 + - - -1.061844 + - 0.0 + - 0.212107 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index 42feb345c5..c152cfadcc 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.4215652724605707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.496245 + - -0.307326 + - -0.119816 + - - 0.485672 + - 0.641654 + - 0.027193 + - - -1.035612 + - -0.123061 + - -0.002662 + - - 1.675362 + - -0.569835 + - 0.793599 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 629695925c..f911aff00f 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p1 c0 {1,S} {3,D} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.7640756372533355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2747 + - -0.464631 + - -2.0e-06 + - - 0.527742 + - 0.721866 + - 0.0 + - - -0.816382 + - 0.538827 + - 1.0e-06 + - - -1.160343 + - -0.588794 + - -1.0e-06 + - - 0.570759 + - -1.145616 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 00fe60b178..02775800e1 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 78.76120012983229 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.168091 + - -0.749329 + - 0.0 + - - 1.191446 + - 0.64578 + - 0.0 + - - 9.4e-05 + - 1.361961 + - 0.0 + - - -1.191357 + - 0.645945 + - 0.0 + - - -1.168196 + - -0.749167 + - 0.0 + - - -0.000108 + - -1.545717 + - 0.0 + - - 2.144526 + - -1.24437 + - 0.0 + - - 2.140701 + - 1.181641 + - 0.0 + - - 0.00017 + - 2.448326 + - 0.0 + - - -2.140538 + - 1.181939 + - 0.0 + - - -2.1447 + - -1.244072 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 8cf1e5831d..bf1d87c979 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.113861170612648 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.84507 + - 0.029251 + - 0.0 + - - 1.122978 + - 1.211519 + - 0.0 + - - -0.263607 + - 1.19063 + - 1.0e-06 + - - -0.935726 + - -0.02552 + - 2.0e-06 + - - -0.218668 + - -1.215886 + - 1.0e-06 + - - 1.164573 + - -1.18113 + - 0.0 + - - -2.291179 + - -0.109705 + - 3.0e-06 + - - 2.926679 + - 0.049117 + - -1.0e-06 + - - 1.63885 + - 2.163548 + - 0.0 + - - -0.823168 + - 2.120106 + - 2.0e-06 + - - -0.758558 + - -2.153577 + - 2.0e-06 + - - 1.717542 + - -2.112171 + - 0.0 + - - -2.669023 + - 0.771447 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 9266ddc978..82b13321eb 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -14,6 +14,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.663743712376174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.771989 + - 4.0e-06 + - 0.0 + - - 1.079158 + - 1.218963 + - 0.0 + - - -0.28818 + - 1.234888 + - 0.0 + - - -1.044718 + - -3.0e-06 + - 0.0 + - - -0.288173 + - -1.23489 + - 0.0 + - - 1.079165 + - -1.218959 + - 0.0 + - - -2.286575 + - -7.0e-06 + - 0.0 + - - 2.854484 + - 7.0e-06 + - 0.0 + - - 1.635775 + - 2.147721 + - 0.0 + - - -0.852448 + - 2.158534 + - 0.0 + - - -0.852436 + - -2.15854 + - 0.0 + - - 1.635787 + - -2.147713 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 73a602c3aa..cb3728b56e 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -13,6 +13,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 99.25409177707412 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.218871 + - -0.766832 + - 0.0 + - - 1.206163 + - 0.627717 + - 0.0 + - - 4.0e-06 + - 1.315062 + - 0.0 + - - -1.206159 + - 0.627724 + - 0.0 + - - -1.218875 + - -0.766825 + - 0.0 + - - -4.0e-06 + - -1.389162 + - 0.0 + - - 2.151303 + - -1.317232 + - 0.0 + - - 2.142613 + - 1.172505 + - 0.0 + - - 8.0e-06 + - 2.39752 + - 0.0 + - - -2.142606 + - 1.172518 + - 0.0 + - - -2.151311 + - -1.317219 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index ef23619536..1ddd592ee4 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.14109908648444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.246189 + - 0.262299 + - 0.024276 + - - 1.348839 + - 1.320696 + - -0.030858 + - - -0.012856 + - 1.081755 + - -0.063989 + - - -0.511057 + - -0.221945 + - -0.039111 + - - 0.402363 + - -1.273812 + - 0.007634 + - - 1.767564 + - -1.037382 + - 0.041815 + - - -1.950149 + - -0.528397 + - -0.061378 + - - -2.953457 + - 0.330448 + - 0.072043 + - - 3.311659 + - 0.452329 + - 0.04835 + - - 1.714995 + - 2.339516 + - -0.053038 + - - -0.69548 + - 1.920171 + - -0.119931 + - - 0.033988 + - -2.29325 + - 0.021242 + - - 2.457568 + - -1.870862 + - 0.080735 + - - -2.188428 + - -1.580402 + - -0.191271 + - - -3.980321 + - -0.008861 + - 0.040716 + - - -2.797625 + - 1.391855 + - 0.222662 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index bbc09bb4b3..91f174f496 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 288.2936722160315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.266208 + - -0.815944 + - 0.0 + - - 1.207375 + - 0.606658 + - 0.0 + - - 0.000123 + - 1.28721 + - 0.0 + - - -1.207256 + - 0.606884 + - 0.0 + - - -1.266356 + - -0.815706 + - 0.0 + - - -0.000108 + - -1.174291 + - 0.0 + - - 2.176851 + - -1.39656 + - 0.0 + - - 2.162582 + - 1.118667 + - 0.0 + - - 0.000225 + - 2.368325 + - 0.0 + - - -2.162366 + - 1.119073 + - 0.0 + - - -2.177108 + - -1.396151 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 892139ac49..0a5ff538ab 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.95598802336052 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.495414 + - - 0.0 + - 0.0 + - 1.665701 + - - -1.445571 + - 0.0 + - -0.479426 + - - 1.445571 + - 0.0 + - -0.479426 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 70d069b777..7574bc1dc7 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.5157226324321028 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.373542 + - -0.060496 + - 0.307555 + - - 0.800298 + - 1.173639 + - -0.205955 + - - -0.655515 + - 1.286087 + - 0.226757 + - - -1.447512 + - 0.063744 + - -0.231389 + - - -0.766032 + - -1.223499 + - 0.226724 + - - 0.69403 + - -1.239448 + - -0.205987 + - - 2.359814 + - -0.103927 + - 0.096233 + - - 0.845648 + - 1.223034 + - -1.309099 + - - 1.377271 + - 2.015116 + - 0.182285 + - - -1.092432 + - 2.201121 + - -0.179526 + - - -0.691453 + - 1.359014 + - 1.317412 + - - -2.472593 + - 0.108882 + - 0.142457 + - - -1.509321 + - 0.06648 + - -1.325664 + - - -1.281693 + - -2.096573 + - -0.179582 + - - -0.808243 + - -1.293013 + - 1.317377 + - - 1.194798 + - -2.128397 + - 0.182231 + - - 0.734863 + - -1.292609 + - -1.309131 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index b2f19c0f34..22482a665f 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 140.6933152252569 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117 + - -3.0e-06 + - -4.0e-06 + - - -0.200091 + - 0.0 + - -1.0e-06 + - - -1.479094 + - 3.0e-06 + - 1.0e-06 + - - 1.683433 + - 0.927207 + - -6.0e-06 + - - 1.683429 + - -0.927214 + - -6.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index 86f4a8f7d1..f63dc82876 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.40444182330475 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.981936 + - 0.03587 + - 0.063421 + - - 0.650409 + - 0.759736 + - -0.022344 + - - -0.540949 + - -0.172452 + - 0.133692 + - - -1.754256 + - 0.440081 + - 0.062696 + - - -0.433766 + - -1.365943 + - 0.307669 + - - 2.061299 + - -0.723897 + - -0.71327 + - - 2.088574 + - -0.467966 + - 1.023408 + - - 2.806087 + - 0.740608 + - -0.053376 + - - 0.552562 + - 1.277284 + - -0.981497 + - - 0.579724 + - 1.532336 + - 0.749339 + - - -2.581463 + - -0.120481 + - 0.158219 + - - -1.844827 + - 1.427403 + - -0.081232 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index e2c95f1428..58721ff151 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.37984324484666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.267722 + - -0.259869 + - -6.8e-05 + - - 0.0 + - 0.584768 + - -2.7e-05 + - - -1.267722 + - -0.259869 + - 8.5e-05 + - - 1.307616 + - -0.904467 + - -0.881503 + - - 1.307712 + - -0.904409 + - 0.881404 + - - 2.164296 + - 0.362304 + - -0.000138 + - - 5.2e-05 + - 1.241302 + - 0.874482 + - - -5.2e-05 + - 1.241229 + - -0.87459 + - - -2.164296 + - 0.362304 + - 0.000102 + - - -1.307712 + - -0.904483 + - -0.881334 + - - -1.307616 + - -0.904394 + - 0.881573 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 587208fdcd..c783e8375a 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.618311181176384 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.22831 + - -0.16217 + - -6.0e-06 + - - -0.13454 + - 0.451707 + - -2.0e-05 + - - -1.273917 + - -0.222194 + - 1.7e-05 + - - 1.174861 + - -1.251561 + - 4.2e-05 + - - 1.797544 + - 0.154659 + - 0.877684 + - - 1.797527 + - 0.154582 + - -0.877735 + - - -0.168906 + - 1.538168 + - -6.6e-05 + - - -2.231242 + - 0.283628 + - 4.0e-06 + - - -1.289881 + - -1.307017 + - 6.3e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index de5d0199a7..e3e33ebdca 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.349726705950104 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.433875 + - -0.502468 + - -2.0e-06 + - - 0.540568 + - 0.724312 + - -0.000229 + - - -0.931546 + - 0.421315 + - 0.00031 + - - -1.406378 + - -0.680294 + - 0.000875 + - - 1.246251 + - -1.119665 + - 0.878515 + - - 1.245749 + - -1.120355 + - -0.877927 + - - 2.484683 + - -0.212366 + - -0.000417 + - - 0.730483 + - 1.364871 + - -0.869538 + - - 0.730979 + - 1.365554 + - 0.868467 + - - -1.590756 + - 1.315472 + - 0.00015 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 6ad0215934..ea395b3739 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.22483762818437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.234226 + - -0.211792 + - 0.04755 + - - -0.079533 + - 0.560564 + - -0.002649 + - - -1.281206 + - -0.301277 + - 0.116129 + - - 1.322151 + - -0.766702 + - 0.984097 + - - 2.091245 + - 0.45915 + - -0.026224 + - - 1.295118 + - -0.929805 + - -0.772387 + - - -0.084035 + - 1.313661 + - 0.800302 + - - -0.133775 + - 1.143716 + - -0.929589 + - - -2.26778 + - 0.091473 + - -0.090309 + - - -1.206041 + - -1.308098 + - 0.506787 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index 50272630f4..dabd3321bc 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.360001578589097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.501473 + - 0.099457 + - 0.148287 + - - -0.149023 + - -0.044232 + - -0.483413 + - - 1.037693 + - 0.611826 + - 0.057016 + - - 0.823309 + - -0.777288 + - 0.244915 + - - -1.406421 + - 0.332243 + - 1.209418 + - - -2.070749 + - -0.826291 + - 0.048326 + - - -2.064799 + - 0.89886 + - -0.337309 + - - -0.150892 + - -0.268141 + - -1.548456 + - - 0.94394 + - 1.220177 + - 0.952745 + - - 1.863377 + - 0.870566 + - -0.599406 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 9dd2c6fd41..7059981b24 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.896024275237494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.237185 + - -9.6e-05 + - 0.000114 + - - -0.218229 + - -2.7e-05 + - 3.5e-05 + - - -1.415265 + - -6.0e-06 + - -2.3e-05 + - - 1.622493 + - -0.099963 + - 1.015779 + - - 1.62265 + - 0.929357 + - -0.421243 + - - 1.622536 + - -0.82979 + - -0.594124 + - - -2.478543 + - 8.0e-06 + - -8.0e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index 4f501e5005..10afa1c71a 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 138.1491519899701 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.264791 + - -0.027005 + - -0.038186 + - - 0.0 + - 1.0e-06 + - -0.038186 + - - -1.264791 + - 0.027006 + - -0.038186 + - - 2.327938 + - -0.049705 + - -0.038186 + - - -2.327938 + - 0.049707 + - -0.038186 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index e9616654fa..e2656378df 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.67790938277474 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.135445 + - 0.717486 + - 0.0 + - - 0.000245 + - 1.408587 + - 0.0 + - - -1.135217 + - 0.717904 + - 0.0 + - - -1.190385 + - -0.667826 + - 0.0 + - - -0.000265 + - -1.375581 + - 0.0 + - - 1.190136 + - -0.668317 + - 0.0 + - - 2.050297 + - 1.301325 + - 0.0 + - - -2.049868 + - 1.302054 + - 0.0 + - - -2.146026 + - -1.175152 + - 0.0 + - - -0.000493 + - -2.458441 + - 0.0 + - - 2.145658 + - -1.175884 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 671f3a8a7b..3fb7711eaf 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.2771654259014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001915 + - -1.16513 + - -0.346211 + - - -1.153726 + - -0.44692 + - 0.172113 + - - -0.775044 + - 1.020774 + - -0.057301 + - - 0.771814 + - 1.023281 + - -0.057242 + - - 1.155244 + - -0.443198 + - 0.172097 + - - 0.003489 + - -2.1391 + - -0.078256 + - - -2.063649 + - -0.739368 + - -0.353565 + - - -1.310934 + - -0.626554 + - 1.248071 + - - -1.156354 + - 1.36399 + - -1.018563 + - - -1.194302 + - 1.66778 + - 0.712697 + - - 1.188906 + - 1.671577 + - 0.712848 + - - 1.15209 + - 1.367819 + - -1.018439 + - - 1.313069 + - -0.622365 + - 1.248042 + - - 2.06609 + - -0.732682 + - -0.353622 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index c73ddd515c..6df7a108c8 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.95953764734445 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.274636 + - -0.589131 + - 0.617188 + - - -1.604397 + - 0.175001 + - -0.512244 + - - -0.088954 + - 1.026182 + - -0.013323 + - - 1.075527 + - -0.310134 + - -0.093536 + - - 2.468973 + - 0.079584 + - 0.331106 + - - 0.782321 + - -1.420512 + - -0.446529 + - - -3.193114 + - -1.056502 + - 0.255945 + - - -2.53055 + - 0.073081 + - 1.445099 + - - -1.618524 + - -1.375236 + - 0.989489 + - - -1.337078 + - -0.491044 + - -1.332077 + - - -2.25364 + - 0.957963 + - -0.905238 + - - 2.580175 + - 1.154388 + - 0.465611 + - - 3.175424 + - -0.278031 + - -0.417709 + - - 2.692081 + - -0.423946 + - 1.273235 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index 5a58236c71..156690c939 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.618566339239436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.611139 + - -1.282529 + - 0.754314 + - - 1.311758 + - -0.174462 + - -0.244566 + - - 2.506106 + - 0.743714 + - -0.470005 + - - -0.10049 + - 0.844922 + - 0.293128 + - - -1.465775 + - -0.187592 + - -0.168233 + - - -1.340189 + - -1.248692 + - -0.718612 + - - -2.808176 + - 0.392559 + - 0.201806 + - - 0.748829 + - -1.934649 + - 0.885188 + - - 2.444179 + - -1.889703 + - 0.391501 + - - 1.88963 + - -0.866711 + - 1.724782 + - - 0.997108 + - -0.616711 + - -1.190379 + - - 2.805465 + - 1.239602 + - 0.456108 + - - 3.355459 + - 0.1541 + - -0.820452 + - - 2.289807 + - 1.509664 + - -1.215056 + - - -3.247486 + - -0.233024 + - 0.980561 + - - -2.736429 + - 1.417025 + - 0.563611 + - - -3.459155 + - 0.350319 + - -0.671318 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index 218dae725c..a1cf4a4f65 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -180.41948000714382 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.679889 + - -0.200944 + - 0.477007 + - - -1.538329 + - -0.077959 + - -0.216312 + - - -1.260822 + - -0.789026 + - -1.142315 + - - -0.69708 + - 1.063648 + - 0.293106 + - - 0.696433 + - 1.061424 + - -0.3019 + - - 1.53798 + - -0.075808 + - 0.216726 + - - 1.260639 + - -0.779451 + - 1.148433 + - - 2.67959 + - -0.204082 + - -0.47555 + - - -3.168051 + - -0.938443 + - 0.090904 + - - -1.21961 + - 1.988733 + - 0.038119 + - - -0.664858 + - 1.008099 + - 1.381195 + - - 1.218723 + - 1.988678 + - -0.054406 + - - 0.664219 + - 0.997071 + - -1.389505 + - - 3.167933 + - -0.938313 + - -0.083494 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index 81888ed53e..fca87a1495 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.5836367483752 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.956456 + - -0.202531 + - 8.6e-05 + - - 1.870365 + - 0.16411 + - 8.5e-05 + - - 0.479175 + - 0.601769 + - 8.4e-05 + - - -0.479173 + - -0.601765 + - 8.4e-05 + - - -1.870363 + - -0.164106 + - 8.5e-05 + - - -2.956454 + - 0.202536 + - 8.6e-05 + - - 0.306119 + - 1.223824 + - -0.879087 + - - 0.306118 + - 1.223824 + - 0.879255 + - - -0.306116 + - -1.22382 + - 0.879255 + - - -0.306117 + - -1.22382 + - -0.879087 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 9af420fd47..18ec86506c 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.304096768692666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.07927 + - - 0.0 + - 0.0 + - -1.263641 + isotopes: + - 32 + - 1 + symbols: + - S + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index 4ae6dcf427..c16594889d 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 F u0 p3 c0 {1,S} 7 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -282.16391484838374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.545625 + - -1.228401 + - 0.802313 + - - -1.438292 + - 0.616999 + - -0.033479 + - - 0.289987 + - 0.748807 + - 1.343677 + - - 1.438292 + - -0.616999 + - 0.033479 + - - -0.289987 + - -0.748807 + - -1.343677 + - - 0.545625 + - 1.228401 + - -0.802313 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index 4855519632..ae17d94756 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.04521852129806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.228898 + - 0.0 + - 0.362307 + - - 0.0 + - 0.0 + - -0.362812 + - - -1.228898 + - 0.0 + - 0.362307 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 112fd27fab..945c0b7c15 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.056294529554413 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.491808 + - - 0.0 + - 0.0 + - -0.985004 + isotopes: + - 32 + - 16 + symbols: + - S + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index fc0bdeb9f7..7dd5818885 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,D} 4 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.61306560721897 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -3.5e-05 + - - 0.0 + - 0.0 + - -1.41561 + - - -1.225934 + - 0.0 + - 0.707795 + - - 1.225934 + - 0.0 + - 0.707795 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index b8a47dde22..020ab613c6 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -160.58494246585497 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.035807 + - -0.65841 + - 0.83184 + - - -1.0e-06 + - 6.0e-06 + - -0.1595 + - - -0.631018 + - 1.07492 + - -0.825192 + - - 1.035818 + - 0.658338 + - 0.831883 + - - 0.631008 + - -1.074849 + - -0.825293 + - - -1.681842 + - 0.003443 + - 1.105975 + - - 1.681856 + - -0.003539 + - 1.105956 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 5d51c373f9..4f3d42149d 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 O u0 p2 c0 {3,D} 5 O u0 p2 c0 {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.87132400134928 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-06 + - -1.174781 + - -1.241112 + - - -1.0e-06 + - -0.501705 + - 0.0 + - - -1.552309 + - 0.788844 + - 1.0e-06 + - - 1.552311 + - 0.78884 + - 2.0e-06 + - - -2.0e-06 + - -1.174786 + - 1.241108 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index 2e1e7ea5da..5e32e0b78f 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 Cl u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.905807420371953 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4e-05 + - 4.6e-05 + - 2.6e-05 + - - 0.613375 + - -1.200282 + - 1.146279 + - - -1.366756 + - 0.86102 + - 0.722438 + - - 1.284061 + - 1.153396 + - -0.389855 + - - -0.530735 + - -0.813868 + - -1.478756 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index c733797346..63430f9267 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 C u0 p0 c0 {1,S} {2,S} {6,D} 6 C u0 p0 c0 {3,S} {4,S} {5,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -152.28348874160983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659364 + - 9.0e-06 + - 0.0 + - - -0.659342 + - 8.0e-06 + - 0.0 + - - -1.381326 + - -1.094491 + - 0.0 + - - -1.381304 + - 1.094529 + - 0.0 + - - 1.381326 + - -1.094512 + - 0.0 + - - 1.381348 + - 1.094508 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 8bea66f7a7..5b902001f3 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -219.88576261978244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-06 + - 1.0e-05 + - -3.0e-06 + - - -0.163014 + - 0.273387 + - -1.279586 + - - -0.925059 + - 0.622546 + - 0.70382 + - - -0.105528 + - -1.300774 + - 0.18839 + - - 1.193609 + - 0.404829 + - 0.38739 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 3291ad4147..5fccebced3 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.1197302705512175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.261339 + - -0.127816 + - 0.219099 + - - -0.87583 + - -0.222473 + - -0.395312 + - - -0.034094 + - -1.377148 + - 0.139196 + - - 1.419435 + - -1.057457 + - -0.178186 + - - 1.656481 + - 0.374781 + - 0.291569 + - - 0.119197 + - 1.286765 + - -0.071251 + - - -2.832037 + - -1.033558 + - -0.001648 + - - -2.194698 + - -0.013431 + - 1.302429 + - - -2.817631 + - 0.722291 + - -0.177952 + - - -0.969785 + - -0.320749 + - -1.479223 + - - -0.169973 + - -1.449964 + - 1.222833 + - - -0.355556 + - -2.324602 + - -0.299318 + - - 2.110607 + - -1.74974 + - 0.306142 + - - 1.5839 + - -1.123903 + - -1.256584 + - - 2.489333 + - 0.850181 + - -0.223984 + - - 1.849156 + - 0.408013 + - 1.36435 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index 4fa47307db..ac848e8955 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.30109985962734 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.172829 + - -0.764705 + - 0.201578 + - - 1.247979 + - 0.694902 + - -0.222975 + - - -0.003354 + - 1.440874 + - 0.233651 + - - -1.251223 + - 0.689093 + - -0.222919 + - - -1.169268 + - -0.770148 + - 0.201631 + - - 0.003222 + - -1.392373 + - -0.275253 + - - 2.011337 + - -1.336769 + - -0.196322 + - - 1.206331 + - -0.832935 + - 1.300723 + - - 2.149958 + - 1.150647 + - 0.192486 + - - 1.329117 + - 0.740749 + - -1.31284 + - - -0.00574 + - 2.463916 + - -0.147178 + - - -0.003487 + - 1.508752 + - 1.327337 + - - -2.155294 + - 1.140637 + - 0.192582 + - - -1.332623 + - 0.734561 + - -1.312781 + - - -2.005126 + - -1.346105 + - -0.196229 + - - -1.202402 + - -0.838531 + - 1.300778 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index 5d074cfa89..f06610a5be 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.8918869763263757 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.708559 + - 2.7e-05 + - -0.16386 + - - 0.97894 + - 1.274217 + - 0.255728 + - - -0.423448 + - 1.366012 + - -0.331732 + - - -1.493359 + - -2.1e-05 + - 0.182376 + - - -0.423408 + - -1.366019 + - -0.331741 + - - 0.978978 + - -1.274187 + - 0.255719 + - - 2.714824 + - 4.0e-05 + - 0.260608 + - - 1.830399 + - 3.2e-05 + - -1.253274 + - - 0.91282 + - 1.317528 + - 1.346478 + - - 1.554385 + - 2.146543 + - -0.06744 + - - -0.378159 + - 1.389348 + - -1.424226 + - - -0.92686 + - 2.275978 + - -0.004167 + - - -0.926793 + - -2.276003 + - -0.004181 + - - -0.378118 + - -1.389348 + - -1.424235 + - - 0.912858 + - -1.317507 + - 1.34647 + - - 1.554448 + - -2.146494 + - -0.067455 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index 63ae3644e5..b4498ec425 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.8822808808148586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.466698 + - 0.194603 + - 0.048669 + - - -1.012114 + - 0.006047 + - -0.356076 + - - -0.121771 + - 1.165143 + - 0.089541 + - - 1.597461 + - 0.565197 + - 0.025871 + - - 1.113211 + - -1.191963 + - -0.106014 + - - -0.370282 + - -1.248101 + - 0.231642 + - - -2.561067 + - 0.249635 + - 1.136267 + - - -2.878863 + - 1.114038 + - -0.371087 + - - -3.081354 + - -0.637269 + - -0.300169 + - - -0.952251 + - -0.064411 + - -1.447489 + - - -0.22522 + - 2.035366 + - -0.557678 + - - -0.366966 + - 1.463362 + - 1.111086 + - - 1.298322 + - -1.539095 + - -1.122974 + - - 1.720228 + - -1.783739 + - 0.577041 + - - -0.506282 + - -1.245031 + - 1.317562 + - - -0.830269 + - -2.159261 + - -0.157297 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index 0e92e597f8..a317848818 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.55555413343617 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.003279 + - -1.240519 + - -0.005158 + - - -1.159145 + - -0.426111 + - 0.127389 + - - -0.726803 + - 0.992091 + - -0.226532 + - - 0.730773 + - 0.987445 + - 0.228045 + - - 1.156421 + - -0.430886 + - -0.133395 + - - -1.524283 + - -0.478528 + - 1.160277 + - - -1.939615 + - -0.812814 + - -0.530916 + - - -1.333595 + - 1.751583 + - 0.265095 + - - -0.786735 + - 1.151083 + - -1.305413 + - - 1.34115 + - 1.74666 + - -0.259557 + - - 0.791441 + - 1.140432 + - 1.307752 + - - 1.935045 + - -0.824753 + - 0.522844 + - - 1.521324 + - -0.479548 + - -1.166549 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 56c2602efd..1506c974ff 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.2984655523529265 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.273849 + - -0.711067 + - 0.274167 + - - 1.273885 + - 0.711062 + - -0.274132 + - - -0.057851 + - 1.330544 + - 0.134781 + - - -1.301483 + - 1.6e-05 + - -0.000103 + - - -0.057857 + - -1.33053 + - -0.134873 + - - 1.34854 + - -0.684217 + - 1.364258 + - - 2.113325 + - -1.29799 + - -0.103049 + - - 2.113334 + - 1.297972 + - 0.103163 + - - 1.34868 + - 0.684211 + - -1.364216 + - - -0.024507 + - 1.68799 + - 1.164494 + - - -0.347832 + - 2.158395 + - -0.510134 + - - -0.347911 + - -2.158378 + - 0.510013 + - - -0.024422 + - -1.687974 + - -1.164583 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index e9be6e38c6..216a467451 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.634873783714873 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.408954 + - -0.215113 + - 0.35824 + - - 1.151874 + - 0.430964 + - 0.044853 + - - 1.29524 + - 1.661847 + - -0.714207 + - - 9.0e-06 + - -0.303282 + - -8.0e-05 + - - 2.0e-05 + - -1.970888 + - -0.000213 + - - -1.151865 + - 0.430957 + - -0.044897 + - - -2.408937 + - -0.215087 + - -0.358387 + - - -1.295247 + - 1.661717 + - 0.714359 + - - 3.114218 + - 0.551324 + - 0.684621 + - - 2.823745 + - -0.738187 + - -0.509702 + - - 2.268725 + - -0.941258 + - 1.154167 + - - 2.086728 + - 1.535796 + - -1.4586 + - - 1.56159 + - 2.505819 + - -0.071899 + - - 0.373512 + - 1.895563 + - -1.239373 + - - -2.823721 + - -0.738304 + - 0.509472 + - - -3.114211 + - 0.551394 + - -0.684645 + - - -2.268699 + - -0.941102 + - -1.154429 + - - -0.373521 + - 1.895361 + - 1.239562 + - - -2.086733 + - 1.535537 + - 1.458733 + - - -1.561607 + - 2.505788 + - 0.072185 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index 05cc676822..cf0e19ed0c 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.678919354765096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086659 + - -0.03272 + - 0.0 + - - -0.336342 + - 0.12648 + - -1.144333 + - - -1.325835 + - -0.147637 + - 0.0 + - - -0.336342 + - 0.12648 + - 1.144333 + - - -0.406978 + - 1.136476 + - -1.547021 + - - -0.335798 + - -0.590947 + - -1.961977 + - - -1.631215 + - -1.193628 + - 0.0 + - - -2.222223 + - 0.473836 + - 0.0 + - - -0.406978 + - 1.136476 + - 1.547021 + - - -0.335798 + - -0.590947 + - 1.961977 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 743de519ba..507e394ed4 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.43492091749398 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.79877 + - -0.738804 + - -4.5e-05 + - - 0.798983 + - 0.738622 + - -2.3e-05 + - - -0.85215 + - 0.000148 + - 0.000129 + - - 1.079147 + - -1.248485 + - 0.912916 + - - 1.078968 + - -1.248457 + - -0.913077 + - - 1.079329 + - 1.248222 + - -0.913039 + - - 1.079508 + - 1.248194 + - 0.912954 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index 472abe460c..1cd46f8015 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.25253804500108 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.181182 + - 1.0e-06 + - 0.0 + - - -0.003238 + - 1.229202 + - 0.0 + - - -1.261031 + - 0.709813 + - 0.0 + - - -1.261029 + - -0.709816 + - 0.0 + - - -0.003236 + - -1.229202 + - 0.0 + - - 0.286092 + - 2.267621 + - 0.0 + - - -2.155544 + - 1.315818 + - 0.0 + - - -2.155542 + - -1.315822 + - 0.0 + - - 0.286095 + - -2.267621 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index db28c22921..b07d4c5362 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.619360365136263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.041405 + - -1.141831 + - 0.039666 + - - -0.313758 + - 1.0e-06 + - -3.0e-06 + - - -1.041423 + - 1.141821 + - -0.039676 + - - 1.346106 + - 1.3e-05 + - 3.0e-06 + - - -2.007218 + - -1.14794 + - -0.237865 + - - -0.527333 + - -1.998869 + - -0.049742 + - - -2.007239 + - 1.147914 + - 0.237846 + - - -0.527366 + - 1.998867 + - 0.049734 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index 39432d15aa..6779e87457 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.51815169921199 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.892049 + - 0.005809 + - 0.011078 + - - 1.190419 + - 1.199085 + - -0.068022 + - - -0.195777 + - 1.192382 + - -0.08221 + - - -0.907511 + - -0.001556 + - -0.016349 + - - -0.190943 + - -1.191917 + - 0.059244 + - - 1.195354 + - -1.191234 + - 0.07378 + - - -2.411145 + - -0.003278 + - 0.001051 + - - 2.974586 + - 0.008546 + - 0.019643 + - - 1.724277 + - 2.139795 + - -0.122249 + - - -0.735689 + - 2.130366 + - -0.147925 + - - -0.72697 + - -2.133295 + - 0.105028 + - - 1.733036 + - -2.129583 + - 0.13102 + - - -2.815258 + - 0.843552 + - -0.554689 + - - -2.811924 + - -0.919272 + - -0.434285 + - - -2.786161 + - 0.066101 + - 1.025358 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 29310ca70a..4cad05d5aa 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 Cl u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.999157546541518 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.9e-05 + - 0.000112 + - -0.24657 + - - 0.084465 + - -1.681234 + - 0.030288 + - - -1.498332 + - 0.767612 + - 0.030401 + - - 1.413852 + - 0.913881 + - 0.030394 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index eb17a215c1..fd2a4fbbf6 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 F u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.56025846306052 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - -1.8e-05 + - 0.323057 + - - 1.094377 + - -0.610969 + - -0.071415 + - - -0.018095 + - 1.253246 + - -0.071397 + - - -1.076273 + - -0.642267 + - -0.071392 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index 4e3028c5a1..8dca91fe3d 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.5255509503811708 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.734351 + - 1.167756 + - -0.063576 + - - 4.3e-05 + - 7.4e-05 + - 0.36946 + - - -1.378335 + - 0.052037 + - -0.06369 + - - 0.644201 + - -1.219715 + - -0.063377 + - - 0.258166 + - 2.070903 + - 0.321873 + - - 1.754421 + - 1.130322 + - 0.322457 + - - 0.787827 + - 1.252126 + - -1.164521 + - - -1.922507 + - -0.811623 + - 0.32222 + - - -1.478088 + - 0.05555 + - -1.16464 + - - -1.855911 + - 0.954427 + - 0.321814 + - - 0.690977 + - -1.308184 + - -1.164297 + - - 0.101467 + - -2.08434 + - 0.322385 + - - 1.664266 + - -1.259107 + - 0.322465 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index a2698411a2..a318b3f4b1 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.022198703814935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.950609 + - -0.816004 + - -0.382454 + - - -0.734538 + - 0.023948 + - -0.666694 + - - 0.584532 + - -0.206941 + - -0.030627 + - - -0.253269 + - 1.33563 + - 0.506312 + - - 0.741241 + - -1.291907 + - 1.008833 + - - 1.811685 + - -0.016118 + - -0.892537 + - - -2.853711 + - -0.286119 + - -0.686598 + - - -2.043804 + - -1.054196 + - 0.675463 + - - -1.901288 + - -1.750771 + - -0.947947 + - - -0.675722 + - 0.362267 + - -1.697387 + - - 1.622148 + - -1.097745 + - 1.622416 + - - 0.881828 + - -2.259312 + - 0.517149 + - - -0.119073 + - -1.358924 + - 1.670462 + - - 1.660863 + - 0.774337 + - -1.626923 + - - 2.676176 + - 0.246335 + - -0.280614 + - - 2.04258 + - -0.946354 + - -1.42047 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 069a46aac1..9a91b878d4 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.350833981385623 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.126857 + - -0.238854 + - 0.114084 + - - 1.0e-06 + - 0.587434 + - 1.0e-05 + - - -1.126851 + - -0.238856 + - -0.11409 + - - 1.312549 + - -0.468537 + - -0.805947 + - - -1.312542 + - -0.468568 + - 0.805934 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index dd2b050beb..3553ec6cfa 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u1 p2 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.763238983149204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.138756 + - -0.112677 + - -5.0e-06 + - - -0.159838 + - 0.535203 + - 5.0e-06 + - - -1.093947 + - -0.291899 + - -3.0e-06 + - - 0.869915 + - -1.045745 + - -5.0e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index 07d0004238..9fae8e886c 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 O u0 p2 c0 {4,D} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.656482500209997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.175386 + - -0.169951 + - 0.0 + - - -0.100136 + - 0.349175 + - 0.0 + - - -1.218733 + - -0.225935 + - 0.0 + - - 2.032414 + - 0.496108 + - 0.0 + - - 1.34763 + - -1.243239 + - 0.0 + - - -0.105821 + - 1.476971 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index a0678198c7..425233d303 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.55565198392739 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.162697 + - -0.171089 + - 0.0 + - - -0.136622 + - 0.405172 + - 0.0 + - - -1.163182 + - -0.263586 + - 0.0 + - - 2.049142 + - 0.44967 + - 0.0 + - - 1.263802 + - -1.248674 + - 0.0 + - - -0.193174 + - 1.508159 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index eb2e61e660..e176251aaf 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.88578732812445 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.572192 + - -0.027935 + - 0.0 + - - -0.758915 + - 0.198002 + - 0.0 + - - 1.296325 + - 0.800395 + - 0.0 + - - 1.073947 + - -1.015516 + - 0.0 + - - -1.268561 + - -0.798736 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index 8b78d2ab4f..46504e17a8 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.67291807545492 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.093018 + - -0.314148 + - 0.0 + - - 1.074941 + - 0.52157 + - 0.0 + - - -0.727707 + - -0.036634 + - 0.0 + - - 1.963878 + - -1.388204 + - 0.0 + - - 3.102571 + - 0.07791 + - 0.0 + - - 1.178063 + - 1.597125 + - 0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index 70d42562db..ea9fa89c74 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.663232534210222 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.643205 + - -0.276389 + - 0.000108 + - - 0.578543 + - 0.500148 + - 8.3e-05 + - - -1.041934 + - -0.106299 + - -0.000238 + - - 1.569588 + - -1.355551 + - -7.3e-05 + - - 2.627981 + - 0.172034 + - 0.000315 + - - 0.622654 + - 1.580231 + - 0.00026 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index b2ef83e497..c6043be935 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.549996402817268 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.143848 + - 0.211966 + - 0.204878 + - - -0.928062 + - 0.208362 + - -0.309152 + - - -0.037981 + - -0.788257 + - -0.039899 + - - 1.282164 + - -0.478733 + - 0.008402 + - - 1.819454 + - 0.724957 + - 0.141773 + - - -2.847116 + - 0.975966 + - -0.091825 + - - -2.460582 + - -0.545067 + - 0.909457 + - - -0.573208 + - 0.955132 + - -1.013407 + - - 1.879128 + - -1.378928 + - -0.061299 + - - 2.895393 + - 0.815281 + - 0.158997 + - - 1.232075 + - 1.625275 + - 0.256124 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index f600bc5ba9..6a04e0b576 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.918970628405482 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.171872 + - -0.200675 + - 0.0 + - - 0.018213 + - 0.430796 + - 0.0 + - - -1.151777 + - -0.21738 + - 0.0 + - - 1.226195 + - -1.280617 + - 0.0 + - - 2.086927 + - 0.372792 + - 0.0 + - - -0.11415 + - 1.505865 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index a85a5f8777..27751ed110 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.8370170638712 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.584216 + - -0.029348 + - 0.0 + - - -0.704147 + - 0.147434 + - 0.0 + - - 1.281256 + - 0.804133 + - 0.0 + - - 1.024975 + - -1.02761 + - 0.0 + - - -1.59684 + - -0.459915 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index ee768ea34d..324e5f4269 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 102.82727712513056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.816475 + - -7.0e-06 + - 0.0 + - - -0.472911 + - 3.0e-06 + - 0.0 + - - -1.019642 + - 0.939378 + - 0.0 + - - -1.019662 + - -0.93936 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index a70a440b2f..1978f97e35 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.87391906529317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1133 + - - -0.761884 + - 0.0 + - -0.466776 + - - 0.761884 + - 0.0 + - -0.466776 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index b91565d40e..292a8ca3a4 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.391034115004752 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.660782 + - 0.0 + - 0.958009 + - - -1.645862 + - 0.0 + - -0.444909 + - - 0.660782 + - 0.0 + - 0.958009 + - - 1.645862 + - 0.0 + - -0.444909 + - - -1.207426 + - 0.0 + - 1.889948 + - - 1.207426 + - 0.0 + - 1.889948 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index aa50ee37a1..227112a106 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.801493144670438 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.66105 + - -1.298735 + - -0.05579 + - - -0.661162 + - -1.298684 + - 0.055727 + - - -1.488657 + - -0.045921 + - 0.107686 + - - -0.691442 + - 1.183592 + - -0.321665 + - - 0.69153 + - 1.183521 + - 0.321719 + - - 1.488646 + - -0.046036 + - -0.107691 + - - 1.190358 + - -2.244488 + - -0.111387 + - - -1.190546 + - -2.244398 + - 0.11128 + - - -2.371492 + - -0.164732 + - -0.526381 + - - -1.8709 + - 0.091101 + - 1.126248 + - - -1.236137 + - 2.094445 + - -0.065321 + - - -0.57798 + - 1.176523 + - -1.410495 + - - 0.578067 + - 1.17641 + - 1.410549 + - - 1.236298 + - 2.094343 + - 0.065418 + - - 1.8709 + - 0.091003 + - -1.126246 + - - 2.371471 + - -0.164947 + - 0.526371 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index c2bd2314a3..132f29d527 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.277834078588313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.942621 + - 1.103951 + - -0.096871 + - - -8.8e-05 + - -5.8e-05 + - 0.37279 + - - 1.427327 + - 0.264212 + - -0.09671 + - - -0.484863 + - -1.368398 + - -0.096729 + - - -1.960578 + - 0.935887 + - 0.260939 + - - -0.61667 + - 2.082963 + - 0.260647 + - - -0.975076 + - 1.141682 + - -1.189689 + - - -0.000124 + - -1.3e-05 + - 1.468243 + - - 2.112208 + - -0.507538 + - 0.260874 + - - 1.790674 + - 1.229813 + - 0.261201 + - - 1.476399 + - 0.273482 + - -1.189523 + - - -1.495663 + - -1.575724 + - 0.260785 + - - 0.16976 + - -2.165828 + - 0.261188 + - - -0.501301 + - -1.415525 + - -1.189545 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index 70f5e9e58b..1834f8ab4c 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.7787706134231 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.26312 + - 0.677258 + - 0.102253 + - - 4.0e-06 + - -0.059038 + - -0.346808 + - - 1.26318 + - 0.677154 + - 0.102276 + - - -5.9e-05 + - -1.476214 + - 0.103457 + - - -1.281797 + - 1.695484 + - -0.291218 + - - -2.162426 + - 0.164414 + - -0.244169 + - - -1.306532 + - 0.73438 + - 1.192514 + - - 1.3e-05 + - -0.055492 + - -1.449754 + - - 1.281947 + - 1.695379 + - -0.291192 + - - 1.306579 + - 0.734269 + - 1.192538 + - - 2.16245 + - 0.164237 + - -0.244132 + - - -0.928082 + - -2.024443 + - 0.204828 + - - 0.92792 + - -2.024508 + - 0.204887 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index 21de6a8439..4e122b6cd2 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.728821835318243 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.080541 + - 0.039771 + - 0.103332 + - - 0.750205 + - 0.678794 + - -0.274883 + - - -0.481192 + - 0.001849 + - 0.332887 + - - -1.74227 + - 0.795132 + - 0.00295 + - - -0.627401 + - -1.448181 + - -0.121072 + - - 2.190029 + - -0.020544 + - 1.18912 + - - 2.917788 + - 0.623066 + - -0.283208 + - - 2.174049 + - -0.970998 + - -0.296841 + - - 0.757136 + - 1.727456 + - 0.037642 + - - 0.643594 + - 0.687013 + - -1.365769 + - - -0.35557 + - 0.003778 + - 1.422432 + - - -1.664654 + - 1.82752 + - 0.350435 + - - -2.62443 + - 0.348705 + - 0.466347 + - - -1.910006 + - 0.818521 + - -1.077753 + - - -0.706492 + - -1.502312 + - -1.211065 + - - -1.528029 + - -1.899229 + - 0.30035 + - - 0.221898 + - -2.060725 + - 0.184209 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index 80d3721298..72b9844bf1 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.397293244796654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.289356 + - -0.199251 + - -0.006141 + - - 0.0 + - 0.535756 + - -0.02624 + - - -1.289356 + - -0.199252 + - -0.00614 + - - 1.303742 + - -0.999563 + - -0.754212 + - - 2.138793 + - 0.457928 + - -0.194683 + - - 1.464296 + - -0.68703 + - 0.964675 + - - 0.0 + - 1.604824 + - 0.144526 + - - -1.464294 + - -0.687031 + - 0.964677 + - - -2.138793 + - 0.457928 + - -0.19468 + - - -1.303743 + - -0.999564 + - -0.75421 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index 7daa7f3dbc..18ac2ca24b 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.417172549040917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.948017 + - -0.119828 + - -1.0e-05 + - - 0.563255 + - 0.513436 + - -1.8e-05 + - - -0.563256 + - -0.513438 + - 1.8e-05 + - - -1.948017 + - 0.119826 + - 4.0e-06 + - - 2.090443 + - -0.749473 + - -0.881512 + - - 2.734277 + - 0.636838 + - -3.4e-05 + - - 2.090453 + - -0.749426 + - 0.881525 + - - 0.456276 + - 1.162671 + - 0.874988 + - - 0.456265 + - 1.162621 + - -0.875061 + - - -0.456274 + - -1.162676 + - -0.874987 + - - -0.456267 + - -1.162621 + - 0.875063 + - - -2.090445 + - 0.749477 + - 0.881502 + - - -2.734277 + - -0.63684 + - 3.2e-05 + - - -2.090453 + - 0.749418 + - -0.881535 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index 365d36b972..cb80addfe5 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.138067325114935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.877787 + - -0.133973 + - 0.012356 + - - 0.505464 + - 0.522181 + - -0.045781 + - - -0.638301 + - -0.486902 + - 0.02023 + - - -1.986745 + - 0.129276 + - -0.008338 + - - 2.00383 + - -0.698525 + - 0.939287 + - - 2.01547 + - -0.829103 + - -0.819252 + - - 2.6763 + - 0.607772 + - -0.037831 + - - 0.400907 + - 1.231786 + - 0.780645 + - - 0.412994 + - 1.106063 + - -0.965813 + - - -0.540139 + - -1.208232 + - -0.800649 + - - -0.522286 + - -1.089687 + - 0.93591 + - - -2.86731 + - -0.468621 + - -0.200717 + - - -2.127376 + - 1.166401 + - 0.268632 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index 1fb8550a6e..ddddd9c2f1 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -24,6 +24,135 @@ adjacency_list: | 22 H u0 p0 c0 {7,S} 23 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.51275296561107 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.814158 + - -0.35303 + - 3.1e-05 + - - 2.547848 + - 0.492767 + - -9.5e-05 + - - 1.273348 + - -0.342421 + - 2.6e-05 + - - 0.0 + - 0.49337 + - -8.8e-05 + - - -1.273347 + - -0.342422 + - 2.5e-05 + - - -2.547848 + - 0.492766 + - -7.6e-05 + - - -3.814157 + - -0.353031 + - 3.3e-05 + - - 3.854344 + - -0.997179 + - 0.881616 + - - 3.854345 + - -0.99744 + - -0.881363 + - - 4.710936 + - 0.268717 + - -6.0e-05 + - - 2.546145 + - 1.15057 + - 0.874846 + - - 2.546147 + - 1.150313 + - -0.875229 + - - 1.273959 + - -1.001694 + - -0.875387 + - - 1.273963 + - -1.001447 + - 0.875626 + - - 0.0 + - 1.152148 + - -0.875729 + - - 0.0 + - 1.152385 + - 0.875375 + - - -1.273956 + - -1.001459 + - 0.875617 + - - -1.273963 + - -1.001684 + - -0.875397 + - - -2.546143 + - 1.15055 + - 0.874879 + - - -2.546148 + - 1.150331 + - -0.875196 + - - -3.854348 + - -0.997418 + - -0.881378 + - - -3.854338 + - -0.997204 + - 0.881602 + - - -4.710935 + - 0.268715 + - -3.8e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index 5cc2d2d134..2121c00f27 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.46880646484813 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.199501 + - -0.208411 + - -1.2e-05 + - - 1.877887 + - 0.548052 + - -2.0e-05 + - - 0.663926 + - -0.372961 + - -1.4e-05 + - - -0.663927 + - 0.37295 + - -1.7e-05 + - - -1.877889 + - -0.548063 + - -1.5e-05 + - - -3.199502 + - 0.208401 + - -1.3e-05 + - - 4.051291 + - 0.47366 + - -1.9e-05 + - - 3.28402 + - -0.848407 + - -0.881492 + - - 3.28402 + - -0.848389 + - 0.88148 + - - 1.830898 + - 1.204058 + - -0.875045 + - - 1.830896 + - 1.204073 + - 0.874993 + - - 0.709986 + - -1.030516 + - -0.875537 + - - 0.709988 + - -1.030506 + - 0.875518 + - - -0.709988 + - 1.030498 + - -0.875546 + - - -0.709989 + - 1.030502 + - 0.875509 + - - -1.830898 + - -1.204077 + - 0.875004 + - - -1.8309 + - -1.204077 + - -0.875034 + - - -3.284021 + - 0.84839 + - -0.881498 + - - -3.284021 + - 0.848386 + - 0.881474 + - - -4.051293 + - -0.473669 + - -1.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index c7c1f2d229..a5e106f8d2 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -27,6 +27,150 @@ adjacency_list: | 25 H u0 p0 c0 {8,S} 26 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.514789073667046 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.46405 + - -0.256567 + - -1.3e-05 + - - 3.166061 + - 0.539756 + - -2.4e-05 + - - 1.924709 + - -0.34394 + - -1.8e-05 + - - 0.620137 + - 0.442161 + - -2.4e-05 + - - -0.620139 + - -0.442173 + - -2.4e-05 + - - -1.92471 + - 0.343928 + - -2.1e-05 + - - -3.166062 + - -0.539768 + - -2.9e-05 + - - -4.464051 + - 0.256555 + - -1.8e-05 + - - 5.336215 + - 0.399251 + - -1.8e-05 + - - 4.529029 + - -0.898844 + - -0.88149 + - - 4.529026 + - -0.898824 + - 0.881479 + - - 3.139023 + - 1.196873 + - -0.875064 + - - 3.139019 + - 1.196892 + - 0.875001 + - - 1.950714 + - -1.002573 + - 0.875499 + - - 1.950714 + - -1.002586 + - -0.875525 + - - 0.594721 + - 1.100572 + - -0.875542 + - - 0.594716 + - 1.100578 + - 0.875489 + - - -0.594721 + - -1.100587 + - -0.87554 + - - -0.594719 + - -1.100589 + - 0.87549 + - - -1.950714 + - 1.002573 + - -0.875529 + - - -1.950716 + - 1.002561 + - 0.875495 + - - -3.139022 + - -1.196904 + - 0.874996 + - - -3.139024 + - -1.196885 + - -0.875069 + - - -4.529029 + - 0.898834 + - -0.881494 + - - -4.529029 + - 0.89881 + - 0.881475 + - - -5.336216 + - -0.399262 + - -2.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index fd057e3b91..83dd94810a 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.456323370625608 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.540859 + - -0.324213 + - 2.0e-05 + - - 1.274416 + - 0.521427 + - -3.4e-05 + - - 0.0 + - -0.313707 + - 1.1e-05 + - - -1.274416 + - 0.521427 + - -3.3e-05 + - - -2.540859 + - -0.324213 + - 3.0e-06 + - - 3.43752 + - 0.29769 + - -1.8e-05 + - - 2.581154 + - -0.968536 + - -0.881423 + - - 2.581152 + - -0.968428 + - 0.881543 + - - 1.272717 + - 1.179052 + - -0.875132 + - - 1.272711 + - 1.179154 + - 0.874987 + - - 0.0 + - -0.973057 + - 0.875571 + - - 0.0 + - -0.973149 + - -0.87548 + - - -1.272717 + - 1.179144 + - 0.874996 + - - -1.272711 + - 1.179062 + - -0.875124 + - - -2.581152 + - -0.968519 + - -0.881453 + - - -2.581152 + - -0.968446 + - 0.881513 + - - -3.43752 + - 0.29769 + - -2.3e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index b240f5ed32..540c3019ec 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -22,6 +22,125 @@ adjacency_list: | 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.986960501317167 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.711232 + - 0.000206 + - -0.241437 + - - -2.222927 + - -0.000304 + - -0.560293 + - - -1.350514 + - 0.000902 + - 0.697563 + - - 0.120122 + - 0.000394 + - 0.379281 + - - 0.811706 + - -1.194378 + - 0.205772 + - - 2.155697 + - -1.198211 + - -0.134042 + - - 2.832944 + - -0.000645 + - -0.306994 + - - 2.155974 + - 1.197441 + - -0.136576 + - - 0.811982 + - 1.194637 + - 0.203245 + - - -4.31236 + - -0.000669 + - -1.151922 + - - -3.98765 + - -0.88085 + - 0.342533 + - - -3.987438 + - 0.882543 + - 0.340697 + - - -1.970316 + - 0.873612 + - -1.167455 + - - -1.970526 + - -0.875544 + - -1.165633 + - - -1.596345 + - 0.878771 + - 1.30203 + - - -1.596555 + - -0.875648 + - 1.303858 + - - 0.28929 + - -2.134924 + - 0.342452 + - - 2.676603 + - -2.139201 + - -0.260767 + - - 3.883259 + - -0.001044 + - -0.569455 + - - 2.677097 + - 2.13804 + - -0.265292 + - - 0.289783 + - 2.135591 + - 0.337935 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 26bdf0b229..05def9a706 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.3792599473117 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.247576 + - 1.389142 + - -0.5921 + - - 4.0e-06 + - 2.8e-05 + - -1.7e-05 + - - -0.740378 + - -0.865412 + - -1.021946 + - - 1.339809 + - -0.653133 + - 0.346108 + - - -0.846981 + - 0.129488 + - 1.267799 + - - -0.694879 + - 1.878987 + - -0.848818 + - - 0.776132 + - 2.029143 + - 0.118624 + - - 0.851501 + - 1.325539 + - -1.500569 + - - -0.930327 + - -1.865185 + - -0.623879 + - - -1.702757 + - -0.421009 + - -1.287263 + - - -0.156335 + - -0.974262 + - -1.939067 + - - 1.191621 + - -1.648563 + - 0.771844 + - - 1.965649 + - -0.757984 + - -0.543504 + - - 1.890434 + - -0.054227 + - 1.07564 + - - -1.811482 + - 0.593938 + - 1.048529 + - - -1.039128 + - -0.85023 + - 1.712008 + - - -0.340476 + - 0.744112 + - 2.015966 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index bce1701e72..a0f7c7c6c8 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.85418523243683 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.700013 + - -1.049054 + - 0.0 + - - -1.454038 + - 0.132398 + - 0.0 + - - -0.618306 + - 1.226992 + - 0.0 + - - 0.618324 + - 1.226996 + - 0.0 + - - 1.45405 + - 0.132404 + - 0.0 + - - 0.699993 + - -1.049041 + - 0.0 + - - -1.222117 + - -1.99865 + - 0.0 + - - -2.534689 + - 0.134317 + - 0.0 + - - 2.534699 + - 0.134379 + - 0.0 + - - 1.222098 + - -1.998646 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index 84bad52c7d..643263588b 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.625879777074747 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.929266 + - -0.165574 + - -0.048425 + - - 0.564507 + - 0.506263 + - 0.044424 + - - -0.576213 + - -0.446152 + - 0.029559 + - - -1.976005 + - 0.041423 + - -0.040852 + - - 2.019493 + - -0.736448 + - -0.974515 + - - 2.079686 + - -0.855872 + - 0.78442 + - - 2.73573 + - 0.568671 + - -0.024182 + - - 0.447926 + - 1.227135 + - -0.775635 + - - 0.524309 + - 1.11808 + - 0.960182 + - - -0.387251 + - -1.488653 + - 0.259368 + - - -2.683469 + - -0.769266 + - -0.217313 + - - -2.279962 + - 0.541619 + - 0.890833 + - - -2.100881 + - 0.782841 + - -0.837689 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index de7988f759..49b900fdfc 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.036301705456154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.697055 + - 1.304746 + - -0.014484 + - - 0.000206 + - -0.000144 + - 0.152811 + - - 1.47829 + - -0.048799 + - -0.019875 + - - -0.78147 + - -1.256026 + - -0.016417 + - - -1.693565 + - 1.290556 + - 0.433466 + - - -0.130832 + - 2.125381 + - 0.432567 + - - -0.833149 + - 1.558447 + - -1.07819 + - - 1.762088 + - -0.058062 + - -1.084642 + - - 1.965876 + - 0.821453 + - 0.426002 + - - 1.907534 + - -0.949344 + - 0.425845 + - - -1.774872 + - -1.176912 + - 0.431668 + - - -0.934012 + - -1.498516 + - -1.080508 + - - -0.270539 + - -2.112897 + - 0.429266 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index 9a38aa616a..ba440f6dab 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.337919104075696 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.952032 + - -0.079038 + - 4.1e-05 + - - 0.533232 + - 0.393305 + - 7.4e-05 + - - -0.533232 + - -0.393313 + - -2.1e-05 + - - -1.952033 + - 0.07903 + - 1.3e-05 + - - 2.008671 + - -1.168531 + - -7.7e-05 + - - 2.488714 + - 0.290237 + - 0.877975 + - - 2.488736 + - 0.290428 + - -0.8778 + - - 0.385143 + - 1.471478 + - 0.000187 + - - -0.385144 + - -1.471486 + - -0.000134 + - - -2.488716 + - -0.290246 + - -0.877921 + - - -2.488737 + - -0.290435 + - 0.877855 + - - -2.008672 + - 1.168523 + - 0.000129 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: From 4000d3fdfaa81334e168635022cd2c1c52ea70da Mon Sep 17 00:00:00 2001 From: Mark Payne Date: Wed, 27 May 2020 14:10:17 -0400 Subject: [PATCH 32/75] Add DLPNO-CCSD(T)-F12/cc-pVTZ-F12//wB97M-V/def2-TZVPD calculations TightPNO --- input/reference_sets/main/(E)-Diazene.yml | 34 +++++ .../main/(Methylamino)methyl.yml | 59 +++++++ .../main/(Methylthio)cyclopentane.yml | 109 +++++++++++++ .../main/(Methylthio)ethane.yml | 74 +++++++++ .../reference_sets/main/(R)-(-)-2-Butanol.yml | 89 +++++++++++ input/reference_sets/main/(Z)-2-Pentene.yml | 89 +++++++++++ .../main/1-(Methylthio)butane.yml | 104 +++++++++++++ input/reference_sets/main/1-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/1-Butene.yml | 74 +++++++++ input/reference_sets/main/1-Butyne.yml | 64 ++++++++ input/reference_sets/main/1-Hydroxyethyl.yml | 54 +++++++ .../main/1-Methyl-1H-Pyrrole.yml | 79 ++++++++++ .../main/1-Methylcyclopentene.yml | 94 ++++++++++++ input/reference_sets/main/1-Methylethenyl.yml | 54 +++++++ input/reference_sets/main/1-Pentanethiol.yml | 104 +++++++++++++ input/reference_sets/main/1-Pentanol.yml | 104 +++++++++++++ input/reference_sets/main/1-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/1-Propanol.yml | 74 +++++++++ input/reference_sets/main/1-Propenyl.yml | 54 +++++++ .../reference_sets/main/1-Propynyl anion.yml | 44 ++++++ input/reference_sets/main/1-Propynyl.yml | 44 ++++++ .../reference_sets/main/11-Dichloroethane.yml | 54 +++++++ .../reference_sets/main/11-Dichloroethene.yml | 44 ++++++ .../reference_sets/main/11-Difluoroethane.yml | 54 +++++++ .../reference_sets/main/11-Difluoroethene.yml | 44 ++++++ .../main/11-Dimethoxyethane.yml | 94 ++++++++++++ .../main/111-Trichloroethane.yml | 54 +++++++ input/reference_sets/main/12-Butadiene.yml | 64 ++++++++ .../reference_sets/main/12-Butanediamine.yml | 104 +++++++++++++ .../reference_sets/main/12-Diaminopropane.yml | 89 +++++++++++ .../reference_sets/main/12-Dichloroethane.yml | 54 +++++++ .../main/12-Difluoroacetylene.yml | 34 +++++ .../reference_sets/main/12-Difluoroethane.yml | 54 +++++++ .../main/12-Dimethoxyethane.yml | 94 ++++++++++++ .../reference_sets/main/12-Ethanedithiol.yml | 64 ++++++++ .../main/12-Propadienyl anion.yml | 44 ++++++ .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 64 ++++++++ input/reference_sets/main/13-Butadiyne.yml | 44 ++++++ .../main/13-Dithiane-2-thione.yml | 64 ++++++++ .../reference_sets/main/13-Propanedithiol.yml | 79 ++++++++++ input/reference_sets/main/135-Triazine.yml | 59 +++++++ input/reference_sets/main/135-Trioxane.yml | 74 +++++++++ .../reference_sets/main/14-Butanedithiol.yml | 94 ++++++++++++ .../main/14-Difluorobenzene.yml | 74 +++++++++ input/reference_sets/main/14-Dioxane.yml | 84 ++++++++++ input/reference_sets/main/15-Hexadiene.yml | 94 ++++++++++++ input/reference_sets/main/1H-124-Triazole.yml | 54 +++++++ input/reference_sets/main/1H-Imidazole.yml | 59 +++++++ input/reference_sets/main/1H-Pyrazole.yml | 59 +++++++ .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/2-Butyne.yml | 64 ++++++++ .../reference_sets/main/2-Butynedinitrile.yml | 44 ++++++ input/reference_sets/main/2-Chlorobutane.yml | 84 ++++++++++ input/reference_sets/main/2-Chloroethanol.yml | 59 +++++++ input/reference_sets/main/2-Hydroxyethyl.yml | 54 +++++++ .../reference_sets/main/2-Methoxypropane.yml | 89 +++++++++++ .../main/2-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-1-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-1-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 104 +++++++++++++ .../main/2-Methyl-2-(methylthio)propane.yml | 104 +++++++++++++ .../main/2-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-2-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-2-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-2H-tetrazole.yml | 64 ++++++++ .../main/2-Methylpropanamide.yml | 89 +++++++++++ .../reference_sets/main/2-Methylthiophene.yml | 74 +++++++++ input/reference_sets/main/2-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/2-Propanol.yml | 74 +++++++++ input/reference_sets/main/2-Propynyl.yml | 44 ++++++ input/reference_sets/main/2-Propynylidyne.yml | 34 +++++ .../main/22-Dimethyl-1-propanethiol.yml | 104 +++++++++++++ input/reference_sets/main/23-Butanedione.yml | 74 +++++++++ .../main/23-Dihydrothiophene.yml | 69 +++++++++ .../reference_sets/main/23-Dimethylbutane.yml | 114 ++++++++++++++ .../main/25-Dihydrothiophene.yml | 69 +++++++++ .../main/3-Ethylsulphinyl-1-propene.yml | 99 ++++++++++++ .../main/3-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanone.yml | 94 ++++++++++++ .../main/3-Methylenepentane.yml | 104 +++++++++++++ .../reference_sets/main/3-Methylisoxazole.yml | 69 +++++++++ .../reference_sets/main/3-Methylthiophene.yml | 74 +++++++++ .../main/34-Dihydro-2H-pyran.yml | 84 ++++++++++ .../main/4-Methylene-2-oxetanone.yml | 64 ++++++++ .../reference_sets/main/4-Methylthiazole.yml | 69 +++++++++ .../main/4-Thiazolecarbonitrile.yml | 59 +++++++ .../main/45-Dihydro-2-methyl-oxazole.yml | 79 ++++++++++ .../reference_sets/main/5-Methylisoxazole.yml | 69 +++++++++ input/reference_sets/main/Acetaldehyde.yml | 49 ++++++ input/reference_sets/main/Acetaldoxime.yml | 59 +++++++ input/reference_sets/main/Acetic acid.yml | 54 +++++++ input/reference_sets/main/Acetone.yml | 64 ++++++++ input/reference_sets/main/Acetonyl.yml | 59 +++++++ input/reference_sets/main/Acetyl chloride.yml | 49 ++++++ input/reference_sets/main/Acetyl.yml | 44 ++++++ input/reference_sets/main/Acetylene.yml | 34 +++++ input/reference_sets/main/Adamantane.yml | 144 ++++++++++++++++++ input/reference_sets/main/Allene.yml | 49 ++++++ input/reference_sets/main/Allyl.yml | 54 +++++++ input/reference_sets/main/Amidogen.yml | 29 ++++ input/reference_sets/main/Aminomethyl.yml | 44 ++++++ input/reference_sets/main/Aminomethylium.yml | 44 ++++++ input/reference_sets/main/Ammonia.yml | 34 +++++ input/reference_sets/main/Ammonium.yml | 39 +++++ input/reference_sets/main/Aniline.yml | 84 ++++++++++ input/reference_sets/main/Anisole.yml | 94 ++++++++++++ input/reference_sets/main/Azanide.yml | 29 ++++ input/reference_sets/main/Benzaldehyde.yml | 84 ++++++++++ input/reference_sets/main/Benzene.yml | 74 +++++++++ input/reference_sets/main/Benzenethiol.yml | 79 ++++++++++ input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 84 ++++++++++ .../main/Bicyclo1.1.0butane.yml | 64 ++++++++ input/reference_sets/main/Butanamide.yml | 89 +++++++++++ input/reference_sets/main/Carbon dioxide.yml | 29 ++++ .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 24 +++ input/reference_sets/main/Carbonic acid.yml | 44 ++++++ .../main/Carbonoxidesulfide.yml | 29 ++++ .../reference_sets/main/Chlorine fluoride.yml | 24 +++ .../reference_sets/main/Chlorine monoxide.yml | 24 +++ .../main/Chloro hypochlorite.yml | 29 ++++ input/reference_sets/main/Chloroacetylene.yml | 34 +++++ input/reference_sets/main/Chlorobenzene.yml | 74 +++++++++ .../reference_sets/main/Chlorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Chloroethane.yml | 54 +++++++ input/reference_sets/main/Chloroform.yml | 39 +++++ input/reference_sets/main/Chloroformyl.yml | 29 ++++ input/reference_sets/main/Chloromethane.yml | 39 +++++ input/reference_sets/main/Chloromethyl.yml | 34 +++++ input/reference_sets/main/Chloromethylene.yml | 29 ++++ .../main/Chlorooxy hypochlorite.yml | 34 +++++ .../main/Chlorotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Cyanato.yml | 29 ++++ input/reference_sets/main/Cyanic acid.yml | 34 +++++ input/reference_sets/main/Cyanic fluoride.yml | 29 ++++ input/reference_sets/main/Cyanide.yml | 24 +++ .../reference_sets/main/Cyanogen chloride.yml | 29 ++++ input/reference_sets/main/Cyanogen.yml | 34 +++++ input/reference_sets/main/Cyclobutane.yml | 74 +++++++++ input/reference_sets/main/Cyclobutene.yml | 64 ++++++++ input/reference_sets/main/Cyclobutylamine.yml | 84 ++++++++++ input/reference_sets/main/Cyclohexane.yml | 104 +++++++++++++ input/reference_sets/main/Cyclohexanone.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentadiene.yml | 69 +++++++++ .../reference_sets/main/Cyclopentanamine.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentane.yml | 89 +++++++++++ .../reference_sets/main/Cyclopentanethiol.yml | 94 ++++++++++++ input/reference_sets/main/Cyclopentene.yml | 79 ++++++++++ .../reference_sets/main/Cycloprop-1-enyl.yml | 44 ++++++ .../reference_sets/main/Cycloprop-2-enyl.yml | 44 ++++++ input/reference_sets/main/Cyclopropane.yml | 59 +++++++ .../main/Cyclopropanecarbonitrile.yml | 64 ++++++++ input/reference_sets/main/Cyclopropene.yml | 49 ++++++ .../main/Cyclopropenylidene.yml | 39 +++++ input/reference_sets/main/Diazenyl.yml | 29 ++++ input/reference_sets/main/Diazynium.yml | 29 ++++ input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 34 +++++ input/reference_sets/main/Dichloromethane.yml | 39 +++++ input/reference_sets/main/Dichloromethyl.yml | 34 +++++ .../reference_sets/main/Dichloromethylene.yml | 29 ++++ .../reference_sets/main/Diethyl sulfoxide.yml | 94 ++++++++++++ .../main/Diethylhydroxylamine.yml | 99 ++++++++++++ input/reference_sets/main/Difluorine.yml | 24 +++ .../main/Difluorodichloromethane.yml | 39 +++++ .../reference_sets/main/Difluorodioxidane.yml | 34 +++++ .../reference_sets/main/Difluoromethylene.yml | 29 ++++ .../reference_sets/main/Difluorophosgene.yml | 34 +++++ .../main/Dihydro-2-(3H)-thiophenone.yml | 74 +++++++++ .../main/Dihydro-3-(2H)-thiophenone.yml | 74 +++++++++ input/reference_sets/main/Dihydrogen.yml | 24 +++ .../reference_sets/main/Dimethoxymethane.yml | 79 ++++++++++ .../main/Dimethyl disulfide.yml | 64 ++++++++ .../main/Dimethyl ester sulfurous acid.yml | 74 +++++++++ input/reference_sets/main/Dimethyl ether.yml | 59 +++++++ .../reference_sets/main/Dimethyl sulfate.yml | 79 ++++++++++ .../reference_sets/main/Dimethyl sulfide.yml | 59 +++++++ .../main/Dimethyl sulfoxide.yml | 64 ++++++++ input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen dioxide.yml | 34 +++++ .../main/Dinitrogen pentoxide.yml | 49 ++++++ .../main/Dinitrogen tetraoxide.yml | 44 ++++++ .../main/Dinitrogen trioxide.yml | 39 +++++ input/reference_sets/main/Dinitrogen.yml | 24 +++ input/reference_sets/main/Dioxidanide.yml | 29 ++++ input/reference_sets/main/Dioxidanyl.yml | 29 ++++ input/reference_sets/main/Dioxirane.yml | 39 +++++ input/reference_sets/main/Dioxygen.yml | 24 +++ input/reference_sets/main/Dioxymethyl.yml | 39 +++++ .../reference_sets/main/Disulfur monoxide.yml | 29 ++++ input/reference_sets/main/Disulfur.yml | 24 +++ input/reference_sets/main/Ethane.yml | 54 +++++++ .../reference_sets/main/Ethanedithioamide.yml | 64 ++++++++ input/reference_sets/main/Ethanethiol.yml | 59 +++++++ input/reference_sets/main/Ethanol.yml | 59 +++++++ input/reference_sets/main/Ethenol.yml | 49 ++++++ input/reference_sets/main/Ethoxide.yml | 54 +++++++ input/reference_sets/main/Ethoxy.yml | 54 +++++++ .../main/Ethoxyacetonitrile.yml | 79 ++++++++++ input/reference_sets/main/Ethoxyethene.yml | 79 ++++++++++ input/reference_sets/main/Ethyl acetate.yml | 84 ++++++++++ .../main/Ethyl methyl sulfite.yml | 89 +++++++++++ .../main/Ethyl propyl sulfide.yml | 104 +++++++++++++ input/reference_sets/main/Ethyl.yml | 49 ++++++ input/reference_sets/main/Ethylbenzene.yml | 104 +++++++++++++ .../reference_sets/main/Ethylcyclobutane.yml | 104 +++++++++++++ input/reference_sets/main/Ethylene glycol.yml | 64 ++++++++ input/reference_sets/main/Ethylene.yml | 44 ++++++ input/reference_sets/main/Ethylenediamine.yml | 74 +++++++++ input/reference_sets/main/Ethylidene.yml | 44 ++++++ input/reference_sets/main/Ethylidyne.yml | 39 +++++ input/reference_sets/main/Ethynol anion.yml | 34 +++++ input/reference_sets/main/Fluoroacetylene.yml | 34 +++++ input/reference_sets/main/Fluorobenzene.yml | 74 +++++++++ .../reference_sets/main/Fluorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Fluoroethane.yml | 54 +++++++ input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 29 ++++ input/reference_sets/main/Fluoromethylene.yml | 29 ++++ .../reference_sets/main/Fluoromethylidyne.yml | 24 +++ input/reference_sets/main/Fluorooxidanyl.yml | 24 +++ .../main/Formaldehyde cation.yml | 34 +++++ input/reference_sets/main/Formaldehyde.yml | 34 +++++ input/reference_sets/main/Formate.yml | 34 +++++ input/reference_sets/main/Formic acid.yml | 39 +++++ input/reference_sets/main/Formyl anion.yml | 29 ++++ input/reference_sets/main/Formyl chloride.yml | 34 +++++ input/reference_sets/main/Formyl fluoride.yml | 34 +++++ input/reference_sets/main/Formyl.yml | 29 ++++ input/reference_sets/main/Formyloxidanyl.yml | 34 +++++ input/reference_sets/main/Fulminic acid.yml | 34 +++++ input/reference_sets/main/Fulvene.yml | 74 +++++++++ input/reference_sets/main/Furan.yml | 59 +++++++ input/reference_sets/main/Glyoxal.yml | 44 ++++++ input/reference_sets/main/Hydrazine.yml | 44 ++++++ .../main/Hydrazinecarbothioamide.yml | 64 ++++++++ input/reference_sets/main/Hydrazino.yml | 39 +++++ input/reference_sets/main/Hydrazoic acid.yml | 34 +++++ .../reference_sets/main/Hydrogen chloride.yml | 24 +++ .../reference_sets/main/Hydrogen cyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen fluoride.yml | 24 +++ .../main/Hydrogen isocyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen peroxide.yml | 34 +++++ .../reference_sets/main/Hydrogen sulfide.yml | 29 ++++ input/reference_sets/main/Hydroxide.yml | 24 +++ input/reference_sets/main/Hydroxyformyl.yml | 34 +++++ input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 39 +++++ input/reference_sets/main/Hydroxymethyl.yml | 39 +++++ .../reference_sets/main/Hydroxymethylene.yml | 34 +++++ .../reference_sets/main/Hydroxymethylium.yml | 39 +++++ .../main/Hydroxyoxomethylium.yml | 34 +++++ .../reference_sets/main/Hypochlorous acid.yml | 29 ++++ .../reference_sets/main/Hypoflorous acid.yml | 29 ++++ input/reference_sets/main/Hypofluorite.yml | 24 +++ input/reference_sets/main/Imidogen.yml | 24 +++ input/reference_sets/main/Iminomethyl.yml | 34 +++++ input/reference_sets/main/Isobutene.yml | 74 +++++++++ input/reference_sets/main/Isocyanic acid.yml | 34 +++++ .../reference_sets/main/Isofulminic acid.yml | 34 +++++ input/reference_sets/main/Isoprene.yml | 79 ++++++++++ input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 49 ++++++ .../main/Metadifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Methane.yml | 39 +++++ input/reference_sets/main/Methanethiol.yml | 44 ++++++ input/reference_sets/main/Methanide.yml | 34 +++++ input/reference_sets/main/Methanimine.yml | 39 +++++ input/reference_sets/main/Methanol.yml | 44 ++++++ input/reference_sets/main/Methoxide.yml | 39 +++++ input/reference_sets/main/Methoxy.yml | 39 +++++ .../main/Methoxyacetonitrile.yml | 64 ++++++++ input/reference_sets/main/Methyl fluoride.yml | 39 +++++ input/reference_sets/main/Methyl formate.yml | 54 +++++++ .../main/Methyl hydroperoxide.yml | 49 ++++++ input/reference_sets/main/Methyl nitrate.yml | 54 +++++++ input/reference_sets/main/Methyl nitrite.yml | 49 ++++++ .../main/Methyl propyl ether.yml | 89 +++++++++++ input/reference_sets/main/Methyl.yml | 34 +++++ .../main/Methylamidogen anion.yml | 44 ++++++ input/reference_sets/main/Methylamidogen.yml | 44 ++++++ input/reference_sets/main/Methylamine.yml | 49 ++++++ .../main/Methylcyclopentane.yml | 104 +++++++++++++ .../main/Methylene fluoride.yml | 39 +++++ input/reference_sets/main/Methylene.yml | 29 ++++ .../main/Methyleneamidogen anion.yml | 34 +++++ .../reference_sets/main/Methyleneamidogen.yml | 34 +++++ input/reference_sets/main/Methylidyne.yml | 24 +++ input/reference_sets/main/Methylium.yml | 34 +++++ .../main/Methylperoxy anion.yml | 44 ++++++ input/reference_sets/main/Methylperoxy.yml | 44 ++++++ input/reference_sets/main/Methylthiirane.yml | 64 ++++++++ input/reference_sets/main/Nitrate.yml | 34 +++++ input/reference_sets/main/Nitric acid.yml | 39 +++++ input/reference_sets/main/Nitric oxide.yml | 24 +++ input/reference_sets/main/Nitrilomethyl.yml | 24 +++ input/reference_sets/main/Nitrite.yml | 29 ++++ input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 29 ++++ input/reference_sets/main/Nitromethane.yml | 49 ++++++ input/reference_sets/main/Nitronium.yml | 29 ++++ input/reference_sets/main/Nitrooxidanyl.yml | 34 +++++ .../reference_sets/main/Nitrosyl chloride.yml | 29 ++++ .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 34 +++++ input/reference_sets/main/Nitrous oxide.yml | 29 ++++ input/reference_sets/main/Nitroxyl.yml | 34 +++++ input/reference_sets/main/Nitryl chloride.yml | 34 +++++ input/reference_sets/main/Octasulfur.yml | 54 +++++++ .../main/Orthodifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Oxetane.yml | 64 ++++++++ input/reference_sets/main/Oxirane.yml | 49 ++++++ input/reference_sets/main/Oxoethenyl.yml | 34 +++++ input/reference_sets/main/Oxomethylium.yml | 29 ++++ input/reference_sets/main/Oxonium.yml | 34 +++++ .../reference_sets/main/Oxygen difluoride.yml | 29 ++++ input/reference_sets/main/Ozone.yml | 29 ++++ .../main/Peroxyhypochlorous acid.yml | 34 +++++ .../main/Peroxynitrous acid.yml | 39 +++++ input/reference_sets/main/Phenide.yml | 69 +++++++++ input/reference_sets/main/Phenol.yml | 79 ++++++++++ input/reference_sets/main/Phenolate.yml | 74 +++++++++ input/reference_sets/main/Phenoxy.yml | 74 +++++++++ input/reference_sets/main/Phenyl.yml | 69 +++++++++ input/reference_sets/main/Phenylethene.yml | 94 ++++++++++++ input/reference_sets/main/Phenylium.yml | 69 +++++++++ input/reference_sets/main/Phosgene.yml | 34 +++++ input/reference_sets/main/Piperidine.yml | 99 ++++++++++++ .../reference_sets/main/Propadienylidene.yml | 39 +++++ input/reference_sets/main/Propanamide.yml | 74 +++++++++ input/reference_sets/main/Propane.yml | 69 +++++++++ input/reference_sets/main/Propene.yml | 59 +++++++ input/reference_sets/main/Propionaldehyde.yml | 64 ++++++++ input/reference_sets/main/Propyl.yml | 64 ++++++++ input/reference_sets/main/Propylene oxide.yml | 64 ++++++++ input/reference_sets/main/Propyne.yml | 49 ++++++ input/reference_sets/main/Propynylidene.yml | 39 +++++ input/reference_sets/main/Pyridine.yml | 69 +++++++++ input/reference_sets/main/Pyrrolidine.yml | 84 ++++++++++ .../main/S-Ethyl thioacetate.yml | 84 ++++++++++ .../main/S-Isopropyl thioacetate.yml | 99 ++++++++++++ input/reference_sets/main/Succinic acid.yml | 84 ++++++++++ input/reference_sets/main/Succinonitrile.yml | 64 ++++++++ input/reference_sets/main/Sulfanyl.yml | 24 +++ .../main/Sulfur Hexafluoride.yml | 49 ++++++ input/reference_sets/main/Sulfur dioxide.yml | 29 ++++ input/reference_sets/main/Sulfur monoxide.yml | 24 +++ input/reference_sets/main/Sulfur trioxide.yml | 34 +++++ input/reference_sets/main/Sulfuric acid.yml | 49 ++++++ .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 39 +++++ .../main/Tetrafluoroethylene.yml | 44 ++++++ .../main/Tetrafluoromethane.yml | 39 +++++ .../main/Tetrahydro-2-methylthiophene.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-pyran.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-thiopyran.yml | 94 ++++++++++++ .../main/Tetrahydro-3-methylthiophene.yml | 94 ++++++++++++ input/reference_sets/main/Tetrahydrofuran.yml | 79 ++++++++++ .../main/Tetrahydrothiophene.yml | 79 ++++++++++ .../main/Tetramethylthiourea.yml | 114 ++++++++++++++ input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thiirane.yml | 49 ++++++ input/reference_sets/main/Thioacetamide.yml | 59 +++++++ input/reference_sets/main/Thiophene.yml | 59 +++++++ input/reference_sets/main/Thiourea.yml | 54 +++++++ input/reference_sets/main/Toluene.yml | 89 +++++++++++ input/reference_sets/main/Trichloromethyl.yml | 34 +++++ input/reference_sets/main/Trifluoromethyl.yml | 34 +++++ input/reference_sets/main/Trimethylamine.yml | 79 ++++++++++ .../reference_sets/main/Trimethylthiirane.yml | 94 ++++++++++++ input/reference_sets/main/Trioxidane.yml | 39 +++++ input/reference_sets/main/Trioxidanyl.yml | 34 +++++ input/reference_sets/main/Vinoxide.yml | 44 ++++++ input/reference_sets/main/Vinoxy.yml | 44 ++++++ input/reference_sets/main/Vinyl anion.yml | 39 +++++ input/reference_sets/main/Vinyl chloride.yml | 44 ++++++ input/reference_sets/main/Vinyl ether.yml | 69 +++++++++ input/reference_sets/main/Vinyl fluoride.yml | 44 ++++++ input/reference_sets/main/Vinyl.yml | 39 +++++ input/reference_sets/main/Vinylidene.yml | 34 +++++ input/reference_sets/main/Water.yml | 29 ++++ .../main/cis-12-Dichloroethene.yml | 44 ++++++ input/reference_sets/main/cyclohexene.yml | 94 ++++++++++++ .../main/gammaButyrolactone.yml | 74 +++++++++ input/reference_sets/main/iso-Butane.yml | 84 ++++++++++ input/reference_sets/main/iso-Butyl.yml | 79 ++++++++++ input/reference_sets/main/iso-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/iso-Propyl.yml | 64 ++++++++ input/reference_sets/main/meta-Xylene.yml | 104 +++++++++++++ input/reference_sets/main/n-Butane.yml | 84 ++++++++++ input/reference_sets/main/n-Butyl.yml | 79 ++++++++++ input/reference_sets/main/n-Heptane.yml | 129 ++++++++++++++++ input/reference_sets/main/n-Hexane.yml | 114 ++++++++++++++ input/reference_sets/main/n-Octane.yml | 144 ++++++++++++++++++ input/reference_sets/main/n-Pentane.yml | 99 ++++++++++++ .../reference_sets/main/n-Propyl benzene.yml | 119 +++++++++++++++ input/reference_sets/main/neo-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/o-Benzyne.yml | 64 ++++++++ input/reference_sets/main/sec-Butyl.yml | 79 ++++++++++ input/reference_sets/main/t-Butyl.yml | 79 ++++++++++ input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 406 files changed, 23459 insertions(+) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 7a711b640e..0034b47e08 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.35547833813572 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1730442229 + - -0.6596028169 + - -0.0 + - - 0.5865048061 + - 0.1884634825 + - 0.0 + - - -0.5865048061 + - -0.1884634825 + - 0.0 + - - -1.1730442229 + - 0.6596028169 + - -0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index 9554bbe6b9..c23a53b46d 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.945589072995986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1838140816 + - -0.1872417005 + - -0.0320270848 + - - -0.0934385042 + - 0.4746567349 + - 0.1276855821 + - - -1.2477529659 + - -0.2520396478 + - -0.075347621 + - - 1.3625336034 + - -0.5222112089 + - -1.0603757763 + - - 1.2168325627 + - -1.061499438 + - 0.6192905411 + - - 1.9869267232 + - 0.4846724903 + - 0.266153164 + - - -0.1191367086 + - 1.4200348882 + - -0.2194129818 + - - -2.1826033478 + - 0.2863363039 + - -0.0636222346 + - - -1.2268499981 + - -1.2942420904 + - 0.2084164479 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index b2eac32a70..87b5ed6886 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -20,6 +20,115 @@ adjacency_list: | 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.637005045992417 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5817969765 + - -0.4925082795 + - 0.002442184 + - - 1.2430187211 + - 0.6318056049 + - 0.4359501353 + - - 0.0041061973 + - 0.1425400932 + - -0.8020155329 + - - -1.2117700787 + - 1.0598821729 + - -0.6532983667 + - - -1.9982088261 + - 0.4757479043 + - 0.5333083007 + - - -1.5953215938 + - -1.0166493058 + - 0.6102942745 + - - -0.5954784102 + - -1.2387203378 + - -0.5368197411 + - - 2.8787116028 + - -0.3577191822 + - -1.0376954669 + - - 2.3117905356 + - -1.5330100564 + - 0.1758478173 + - - 3.4270044453 + - -0.2437689324 + - 0.641689732 + - - 0.4687422086 + - 0.2220611775 + - -1.7863867723 + - - -1.8024989899 + - 0.9916202814 + - -1.5701305205 + - - -0.9378085981 + - 2.106237852 + - -0.5160957507 + - - -3.0719599117 + - 0.6070869022 + - 0.3999016723 + - - -1.7269091554 + - 0.9892196569 + - 1.4557255004 + - - -2.4544799452 + - -1.6812461135 + - 0.5213334892 + - - -1.1228976244 + - -1.2301033481 + - 1.5684482299 + - - -1.119479884 + - -1.5611070422 + - -1.4418185142 + - - 0.1507401891 + - -1.9999143582 + - -0.3094882922 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index 69fcf1f4d1..e6b02a5a80 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.623110993742428 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8112080904 + - -0.5538418082 + - 0.2596124159 + - - 0.9379615325 + - 0.4392593564 + - -0.4905406664 + - - -0.7082575792 + - 0.6783094368 + - 0.2193537927 + - - -1.4407965018 + - -0.9290274233 + - -0.1384615736 + - - 1.9382958816 + - -0.2475109117 + - 1.2978688762 + - - 2.796996313 + - -0.6223198531 + - -0.2048339915 + - - 1.3736762081 + - -1.552454952 + - 0.2529628127 + - - 0.8240625648 + - 0.1510948298 + - -1.5378002544 + - - 1.3914591883 + - 1.4312162405 + - -0.4803831133 + - - -1.4028206522 + - -1.1421506994 + - -1.2068655822 + - - -0.9560668563 + - -1.73048545 + - 0.4159173083 + - - -2.483720107 + - -0.8786809434 + - 0.1698122054 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index bb92253117..002e7ce2c7 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -68.79556358099434 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7777698531 + - 0.6798566149 + - -0.0003000975 + - - -0.4750007067 + - -0.0309294297 + - -0.323876803 + - - -0.4698823182 + - -1.355523172 + - 0.2110569821 + - - 0.7287359612 + - 0.6834089824 + - 0.263771209 + - - 2.0521871431 + - 0.0297676589 + - -0.1096171146 + - - -1.906771242 + - 0.752032088 + - 1.0810546458 + - - -2.6326502573 + - 0.1391973589 + - -0.412717985 + - - -1.784774857 + - 1.6863192208 + - -0.422127535 + - - -0.3509077731 + - -0.0832469638 + - -1.4150671848 + - - -1.2224848155 + - -1.8348836397 + - -0.1477136337 + - - 0.6099318772 + - 0.703594462 + - 1.3513167597 + - - 0.7097335322 + - 1.7213998732 + - -0.0793275165 + - - 2.1882992632 + - 0.0171294997 + - -1.1935560063 + - - 2.8935028006 + - 0.5697440546 + - 0.32571937 + - - 2.0862647498 + - -0.9997235367 + - 0.2441000652 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index c73fc27543..c39c3dbb5c 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.351168213535408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.034413879 + - -0.6880983926 + - 0.069869543 + - - 1.293039132 + - 0.6111313382 + - 0.1598824496 + - - 0.0136669879 + - 0.8336056509 + - -0.1213615624 + - - -1.0109633692 + - -0.1581324876 + - -0.5865427447 + - - -2.1548614555 + - -0.3077440956 + - 0.4170840861 + - - 2.5025954534 + - -0.9279820642 + - 1.0270581144 + - - 1.3932426082 + - -1.5220811505 + - -0.2079512744 + - - 2.8392710513 + - -0.6223613288 + - -0.6659905995 + - - 1.8848034688 + - 1.4583360052 + - 0.4944343078 + - - -0.3593678552 + - 1.8466200526 + - 0.0108887506 + - - -1.4199504234 + - 0.1816192445 + - -1.5431996792 + - - -0.5558268328 + - -1.1305698218 + - -0.7755469501 + - - -2.6300783461 + - 0.6554058662 + - 0.612765758 + - - -2.92048554 + - -0.9898360775 + - 0.0455644241 + - - -1.7859746291 + - -0.6937228054 + - 1.3683865178 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index 3c5ee0701e..6a6238ff37 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.348675321620757 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0193034339 + - -0.60632175 + - 0.1524916758 + - - 1.7308817727 + - 0.1458832732 + - 0.4590199826 + - - 0.8491049264 + - 0.3071638239 + - -0.7720406721 + - - -0.4494862551 + - 1.0610079608 + - -0.5103229653 + - - -1.6041067089 + - 0.2514462101 + - 0.62576078 + - - -2.0977192977 + - -1.1555877637 + - -0.3864521724 + - - 3.6404648218 + - -0.7152827093 + - 1.0420242258 + - - 3.6095876172 + - -0.085784054 + - -0.6047378369 + - - 2.8048932482 + - -1.6074242759 + - -0.22809348 + - - 1.9668332226 + - 1.1365446654 + - 0.861195317 + - - 1.1691743382 + - -0.374990988 + - 1.2372418232 + - - 1.4044572823 + - 0.8473996523 + - -1.546563516 + - - 0.6262895101 + - -0.6773660076 + - -1.1950407253 + - - -0.2363132523 + - 2.0282798848 + - -0.0495059653 + - - -0.9773692614 + - 1.2604556433 + - -1.44517174 + - - -2.5035712672 + - -0.8215185151 + - -1.3414631197 + - - -1.272426394 + - -1.8446710183 + - -0.5576160108 + - - -2.8788200047 + - -1.6816549041 + - 0.159383457 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index 5f0d0ec46e..e74fd33bc9 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.404310051794052 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3434386507 + - -0.2035145319 + - 0.0781710163 + - - 0.7505391674 + - 0.6591808408 + - -0.0469548703 + - - -0.4599567899 + - -0.2572204956 + - 0.0282264529 + - - -1.7754014636 + - 0.5109918036 + - -0.0396538553 + - - -2.9879684168 + - -0.4084804677 + - 0.0297995737 + - - 2.2035194074 + - -0.94620278 + - -1.0285676174 + - - 0.7344802761 + - 1.2544772492 + - -0.9602340844 + - - 0.7505280239 + - 1.3593690695 + - 0.7907300081 + - - -0.4172412829 + - -0.979988788 + - -0.7929989395 + - - -0.413734124 + - -0.8389423667 + - 0.9527618873 + - - -1.8070720312 + - 1.0945640256 + - -0.9648428582 + - - -1.813287999 + - 1.2346238656 + - 0.7803434986 + - - -2.9919103691 + - -0.9793044141 + - 0.9604047663 + - - -2.9830017678 + - -1.1232658982 + - -0.7954876782 + - - -3.920573528 + - 0.1540724601 + - -0.0213490488 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 80cb166970..01c58f7e91 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.5373363598832566 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4341623737 + - -0.574278249 + - 1.75822e-05 + - - 0.6405420263 + - 0.7229588139 + - -2.54631e-05 + - - -0.8515723493 + - 0.5605281812 + - 2.3207e-05 + - - -1.5132139699 + - -0.5874979264 + - -1.03726e-05 + - - 1.2084674517 + - -1.1760302624 + - -0.8817679075 + - - 2.5048700277 + - -0.3695977419 + - -0.0002034086 + - - 1.2087739243 + - -1.1757790472 + - 0.8820538737 + - - 0.9194339284 + - 1.328012514 + - -0.8690200378 + - - 0.9194928248 + - 1.3281020986 + - 0.8688867673 + - - -1.4197524527 + - 1.4869095625 + - 7.2557e-05 + - - -2.5951896958 + - -0.6078307033 + - 8.1222e-06 + - - -1.005604493 + - -1.5440513388 + - -5.96874e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index f822e94c99..d5695bfd7c 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.52210681567743 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5724692637 + - -0.4876776389 + - -8.49e-08 + - - 0.5502113893 + - 0.6503217514 + - -6.1526e-06 + - - -0.8287860259 + - 0.1623525706 + - 2.90625e-05 + - - -1.9496736591 + - -0.2618869399 + - -6.704e-06 + - - 1.4493583055 + - -1.1160099264 + - 0.8814192331 + - - 1.4490951318 + - -1.1162445252 + - -0.8812147812 + - - 2.58640995 + - -0.0876407667 + - -0.0002054904 + - - 0.6977654297 + - 1.2870094878 + - 0.8749607587 + - - 0.6977151954 + - 1.2869502722 + - -0.8750253593 + - - -2.9456698209 + - -0.6327230002 + - -3.10875e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index 81e7bc718a..157b779726 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.039832241579925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2248984126 + - -0.1626746116 + - -0.0103364277 + - - -0.0904753647 + - 0.5039563032 + - 0.0895778026 + - - -1.1639869944 + - -0.3403582148 + - -0.018920111 + - - 1.3889284995 + - -0.6078849461 + - -1.0013888908 + - - 1.3080882721 + - -0.9705261668 + - 0.7205818659 + - - 2.0262780743 + - 0.5517076045 + - 0.1735854344 + - - -0.2397203108 + - 1.5314199078 + - -0.2209122346 + - - -1.9782168674 + - 0.1704591698 + - 0.004046464 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 53bb36845d..21cbc64475 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.788941712538904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0644612223 + - 1.07187e-05 + - 0.0248116481 + - - -0.6201308261 + - 2.9462e-05 + - -0.0364115133 + - - 0.1735330808 + - -1.1126118901 + - -0.0130923258 + - - 1.4837052875 + - -0.7094576405 + - 0.0143315288 + - - 1.4837394476 + - 0.7094153363 + - 0.0143419538 + - - 0.1735782048 + - 1.1126361739 + - -0.0130766799 + - - -2.4204734533 + - 0.0009953267 + - 1.056422736 + - - -2.4506431414 + - 0.8820246716 + - -0.4826516207 + - - -2.4503826891 + - -0.8831459095 + - -0.4808399169 + - - -0.2620017633 + - -2.0981773299 + - -0.0233599997 + - - 2.3428533328 + - -1.3591526663 + - 0.0224201131 + - - 2.3429197201 + - 1.3590743262 + - 0.0224004752 + - - -0.2619250137 + - 2.0982191577 + - -0.023407943 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 7d629db661..522814dfb9 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.9721952040076141 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.243128886 + - 0.0290720835 + - 0.0402664039 + - - 0.7517422369 + - 0.0744276212 + - 0.0041133929 + - - -0.0245350354 + - 1.152580029 + - 0.0269351375 + - - -1.4872747296 + - 0.812056318 + - -0.0937845229 + - - -1.5049843789 + - -0.706805683 + - 0.1678979018 + - - -0.0736522535 + - -1.1833432148 + - -0.1334643201 + - - 2.6383221687 + - -0.4413091186 + - -0.8641912569 + - - 2.6724771961 + - 1.0271498584 + - 0.1221894814 + - - 2.5952195929 + - -0.5681863343 + - 0.8850841283 + - - 0.3455847473 + - 2.1696724192 + - 0.0773656093 + - - -1.8552143033 + - 1.0542358376 + - -1.09698824 + - - -2.1154004304 + - 1.3619954404 + - 0.6094678693 + - - -2.2607277067 + - -1.230332605 + - -0.4168023383 + - - -1.7265208781 + - -0.8848057355 + - 1.2217911166 + - - 0.0216940208 + - -1.5801799472 + - -1.1511567846 + - - 0.258017239 + - -1.9761627383 + - 0.5414564563 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index f6b4991221..01e32bf0d5 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.131513771926365 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.26622642 + - -0.0765043596 + - 1.67e-06 + - - -0.1265052525 + - 0.3843843876 + - -6.9924e-06 + - - -1.3363875232 + - -0.0990513736 + - 1.0657e-06 + - - 1.7997682706 + - 0.282010465 + - 0.8810920903 + - - 1.306746227 + - -1.1736533345 + - -0.0006522593 + - - 1.800162917 + - 0.2830486697 + - -0.8804244902 + - - -1.5096302791 + - -1.1779054104 + - 1.61563e-05 + - - -2.2170490013 + - 0.5335276839 + - -5.9577e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index d5e44571fc..f295c75c28 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.304594548559614 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.6994127645 + - -0.1474425898 + - -0.021550413 + - - 2.3558710688 + - 0.5667136749 + - 0.0458044121 + - - 1.1749026082 + - -0.3936997441 + - -0.0223412672 + - - -0.1720988597 + - 0.317451858 + - 0.0355311212 + - - -1.3415162017 + - -0.6509410566 + - -0.0396458461 + - - -2.9708304126 + - 0.1432040611 + - 0.0686797658 + - - 4.5307552115 + - 0.5562122642 + - 0.0307873989 + - - 3.8081430053 + - -0.8542356309 + - 0.8036408617 + - - 3.7966643215 + - -0.7100836754 + - -0.9523850055 + - - 2.2794511776 + - 1.2875188918 + - -0.7739860303 + - - 2.2921491219 + - 1.148588069 + - 0.970249788 + - - 1.244375785 + - -1.1117990494 + - 0.8023550378 + - - 1.2396818849 + - -0.9812019882 + - -0.945022883 + - - -0.2429062486 + - 1.0327168047 + - -0.7901873029 + - - -0.248844239 + - 0.9016665239 + - 0.9563582471 + - - -1.3166927069 + - -1.344240248 + - 0.8033803531 + - - -1.2940784475 + - -1.2519065657 + - -0.94811011 + - - -2.8548405458 + - 0.8830067712 + - -1.0427446513 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index c92c01291d..42ba0581f3 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -69.45605177279936 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9300223856 + - -0.5065271391 + - -0.1082516143 + - - 1.7801021413 + - 0.4188020036 + - 0.2678703489 + - - 0.4314098029 + - -0.0906118111 + - -0.2239830141 + - - -0.7213404353 + - 0.8321001948 + - 0.1501083255 + - - -2.0673361477 + - 0.3362381692 + - -0.3333465903 + - - -2.3515895697 + - -0.8959048755 + - 0.3234080615 + - - 3.8866067452 + - -0.1273935959 + - 0.2533924462 + - - 3.0032676574 + - -0.6177290786 + - -1.1923441813 + - - 2.7829482442 + - -1.5019449882 + - 0.3157739271 + - - 1.7433609177 + - 0.5370615483 + - 1.3554345278 + - - 1.9618811724 + - 1.417761665 + - -0.1417594113 + - - 0.4631255932 + - -0.2054358147 + - -1.314024138 + - - 0.243319456 + - -1.0858056419 + - 0.186309604 + - - -0.5511149757 + - 1.8281669821 + - -0.270873204 + - - -0.7647216816 + - 0.9498936584 + - 1.2371878895 + - - -2.0412569176 + - 0.1923111514 + - -1.4208702069 + - - -2.8426680471 + - 1.0765113114 + - -0.1081190203 + - - -3.1891780879 + - -1.236166698 + - -0.0017574593 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index c08f2fc975..1426661dec 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.58144112039255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4029882044 + - -0.0725100373 + - -0.0121117491 + - - 0.9962247974 + - 0.5083074661 + - 0.0729660671 + - - -0.0682253962 + - -0.5677587974 + - -0.0745136292 + - - -1.7708374262 + - 0.0449289573 + - 0.0716609818 + - - 3.1587861111 + - 0.70672159 + - 0.0876266284 + - - 2.5730175286 + - -0.8051978824 + - 0.7792510336 + - - 2.5648775772 + - -0.5739022345 + - -0.9684319774 + - - 0.8555228428 + - 1.2595838437 + - -0.708869011 + - - 0.8521845675 + - 1.0229695635 + - 1.0250974962 + - - 0.0274980221 + - -1.3078451552 + - 0.7224650405 + - - 0.0439104921 + - -1.1007763585 + - -1.0191678917 + - - -1.7283239564 + - 0.8713515277 + - -0.9825911603 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index 054e04c242..641df3a3b2 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.79286690363846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5314926424 + - -0.5167442818 + - -0.1281917294 + - - 0.6335064814 + - 0.6399979003 + - 0.2914585316 + - - -0.7592007584 + - 0.5445050317 + - -0.2954082598 + - - -1.3803496419 + - -0.6300648352 + - 0.2186212508 + - - 1.6456464983 + - -0.545981183 + - -1.2144067946 + - - 2.5255742423 + - -0.4224979014 + - 0.3098713876 + - - 1.1079733136 + - -1.4685543925 + - 0.1896855148 + - - 1.0699243257 + - 1.5918411349 + - -0.0228751013 + - - 0.5463139968 + - 0.6739289739 + - 1.3805052005 + - - -0.6974489936 + - 0.4964146456 + - -1.3900104159 + - - -1.3414158175 + - 1.4327483041 + - -0.0270272596 + - - -2.2485606227 + - -0.7239328015 + - -0.1818637923 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index 3fb2e9c538..1e6a9d5802 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.68687198037624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1895030155 + - -0.1530728289 + - 8.5e-09 + - - -0.2123775413 + - 0.3895698413 + - 2.697e-07 + - - -1.306942036 + - -0.3167391689 + - -9.5e-08 + - - 1.7344643232 + - 0.1958365814 + - 0.878872024 + - - 1.7344608366 + - 0.1958295198 + - -0.8788770152 + - - 1.1878288019 + - -1.2412499324 + - 4.3026e-06 + - - -0.3062653285 + - 1.4800947877 + - -4.618e-07 + - - -2.3715892628 + - -0.1490580175 + - 5.13e-08 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index df8ecdbccb..6d9cddfb78 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.55402410360229 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1323879161 + - -2.2286e-06 + - 7.59536e-05 + - - 0.3368958907 + - 0.0001083235 + - -0.0005729442 + - - 1.5708231027 + - -3.9699e-05 + - 0.0002794955 + - - -1.5499259914 + - -0.1431520351 + - 1.0047781031 + - - -1.5512140073 + - 0.9413769663 + - -0.3779083092 + - - -1.5508464651 + - -0.7986233068 + - -0.6255648235 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index 4f53ec821e..79f466f30f 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.0137708450513 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1345382059 + - -0.0321294195 + - -0.0002057213 + - - -0.3089568693 + - 0.0419416628 + - -0.0004583268 + - - -1.5847593588 + - 0.0112831744 + - 0.0004934274 + - - 1.5662494063 + - 0.4257589766 + - 0.889725768 + - - 1.4094506965 + - -1.0935183188 + - 0.0132233907 + - - 1.5655196175 + - 0.4030173048 + - -0.9018244437 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index c6b44a31b5..87bfb2d4f2 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.649459573771175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.33356e-05 + - 1.7290097819 + - -0.1438230167 + - - -3.509e-07 + - 0.3347688137 + - 0.4304273718 + - - 1.4593887558 + - -0.5566419253 + - -0.0702764354 + - - -1.4593962101 + - -0.556629704 + - -0.0702773686 + - - -0.8885538918 + - 2.2617293407 + - 0.1931878594 + - - 0.8883754896 + - 2.2618499183 + - 0.1935375586 + - - 0.0002330225 + - 1.6879549109 + - -1.2318588089 + - - -5.8045e-06 + - 0.3314119542 + - 1.5149219286 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 26de811335..ce22b52edc 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.6718859551872703 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.7813e-06 + - -1.7408225338 + - 0.0 + - - 7.714e-07 + - -0.4222114168 + - 0.0 + - - -1.4474302951 + - 0.5160802851 + - 2.4e-09 + - - 1.4474343239 + - 0.5160737988 + - 0.0 + - - 0.9330494504 + - -2.2842161322 + - 0.0 + - - -0.9330758807 + - -2.2841995902 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 92de27d844..bb752aa633 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -121.01698531707888 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.368729578 + - -2.5279e-06 + - 0.0906655126 + - - 0.0615476624 + - -4.67e-08 + - -0.3582053592 + - - 0.7108494679 + - -1.097844456 + - 0.1357365464 + - - 0.7108448039 + - 1.097846716 + - 0.1357367363 + - - -1.4027780207 + - -0.0002534156 + - 1.1794014337 + - - -1.8733092516 + - -0.8872649702 + - -0.288115967 + - - -1.8731676407 + - 0.8875157757 + - -0.287705284 + - - 0.1970979601 + - -2.2821e-06 + - -1.4416006473 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index 4c9b2a1a91..3ae1e2c270 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.98888835887477 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.3803646481 + - - 0.0 + - 0.0 + - 0.067672691 + - - 1.0775742984 + - 0.0 + - -0.6950827568 + - - -1.0775742984 + - 5.1e-09 + - -0.6950827568 + - - 0.9370307254 + - 0.0 + - 1.911624121 + - - -0.9370307254 + - -4.47e-08 + - 1.911624121 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index a6a8b92312..4df77a9d56 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.4409447064561 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5510495073 + - 1.7863124625 + - 0.0121709376 + - - 0.0037626879 + - 0.3963552566 + - 0.2375332513 + - - -1.318112465 + - 0.3863415364 + - -0.1870612009 + - - -1.9948226854 + - -0.8238745152 + - 0.1007270033 + - - 0.7175304092 + - -0.5760599636 + - -0.5041887835 + - - 1.8834948907 + - -1.0371321651 + - 0.1394323173 + - - -0.011191596 + - 2.5108093861 + - 0.5996665325 + - - 0.4611816008 + - 2.0344967284 + - -1.044849668 + - - 1.5998542105 + - 1.8390948872 + - 0.3037048387 + - - 0.0552511421 + - 0.1129271727 + - 1.304885288 + - - -3.0326483455 + - -0.6820869314 + - -0.1910875108 + - - -1.9507232121 + - -1.0479068936 + - 1.1731391429 + - - -1.5694639979 + - -1.6595129856 + - -0.4565481423 + - - 2.30032413 + - -1.8283865863 + - -0.4795022396 + - - 2.6347752829 + - -0.2480615685 + - 0.2491661621 + - - 1.6563908294 + - -1.443592024 + - 1.1322444145 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index f278fd4b6f..356d1ccf05 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.159226173200814 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0018016408 + - 0.0031120136 + - 1.7607750115 + - - 0.0005863237 + - -0.0002813455 + - 0.2490435918 + - - -0.958322835 + - 1.3669281149 + - -0.3628637533 + - - 1.6643945978 + - 0.1455441097 + - -0.3603579938 + - - -0.705129658 + - -1.5141659803 + - -0.3601458809 + - - -1.0262940984 + - -0.0839126266 + - 2.1169998828 + - - 0.4330964506 + - 0.9346400925 + - 2.1181332629 + - - 0.584473768 + - -0.8389176283 + - 2.1232049117 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index 39e6bdd27e..f05ff3da0b 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.50730458691696 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9289873321 + - -0.2157214559 + - 1.47228e-05 + - - 0.6877616225 + - 0.1769685994 + - -5.0732e-05 + - - -0.5548335315 + - 0.5638070082 + - -1.08256e-05 + - - -1.7351726092 + - -0.3680537978 + - -1.18989e-05 + - - 2.4628273384 + - -0.3829651635 + - -0.9274263695 + - - 2.4626109742 + - -0.383127446 + - 0.9275535884 + - - -0.7551127747 + - 1.6314353248 + - 0.0001673451 + - - -1.4112344234 + - -1.4071855241 + - -0.0017006349 + - - -2.3588399562 + - -0.2012351578 + - 0.8800532004 + - - -2.3607080418 + - -0.1989241568 + - -0.8782947267 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index 935f532a7f..ec70d78158 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.03141388994177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5266670935 + - 0.0911867798 + - -0.2571760157 + - - 1.2290188361 + - 0.7008088944 + - 0.2568337534 + - - -0.0268832674 + - -0.0333961184 + - -0.2145503771 + - - -0.1043336811 + - -1.4369876263 + - 0.1963151915 + - - -1.2893878307 + - 0.675654575 + - 0.277072337 + - - -2.5445888777 + - 0.1311273046 + - -0.2189702849 + - - 2.6674386515 + - -0.9257558844 + - 0.1132085158 + - - 3.3910545638 + - 0.6745558047 + - 0.0607470018 + - - 2.5345167481 + - 0.0536660997 + - -1.3492329345 + - - 1.1639976056 + - 1.7445518698 + - -0.0656377461 + - - 1.2335484295 + - 0.7165898997 + - 1.3530847653 + - - -0.0426414659 + - -0.0279521006 + - -1.3115920324 + - - 0.053973873 + - -1.5176550662 + - 1.1962413216 + - - 0.6013828594 + - -1.9976092292 + - -0.2629980129 + - - -1.237508801 + - 1.7352038326 + - 0.0162663888 + - - -1.3009089594 + - 0.6281217962 + - 1.3726342769 + - - -2.5144654433 + - -0.8792184769 + - -0.1297637412 + - - -2.6444191393 + - 0.3309989221 + - -1.2074503352 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index ad4d47dea9..11052086d4 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {1,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.976119654953418 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7554942626 + - -0.7121159322 + - 0.0029469221 + - - -0.4735146472 + - 0.0354249931 + - -0.3227332726 + - - -0.528884957 + - 1.3823072001 + - 0.2357865975 + - - 0.7358824406 + - -0.674023568 + - 0.2678371726 + - - 1.9684234785 + - 0.0188621471 + - -0.1099307163 + - - -1.8834097277 + - -0.7804687339 + - 1.0848081683 + - - -1.7407898838 + - -1.7195340507 + - -0.4171134453 + - - -2.6232910702 + - -0.1907572704 + - -0.4046425569 + - - -0.344081471 + - 0.0433000438 + - -1.4186156688 + - - -1.2214941247 + - 1.9462093823 + - -0.2406129291 + - - 0.3748256072 + - 1.8268870093 + - 0.1175731275 + - - 0.6459091022 + - -0.6391316285 + - 1.3561570875 + - - 0.7163413834 + - -1.7280683945 + - -0.037334742 + - - 2.2116709215 + - -0.1828772901 + - -1.0724133984 + - - 2.746308428 + - -0.279457455 + - 0.4628982559 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index a5277b4db3..adf134c784 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.64733819659284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4888515996 + - -0.5757086495 + - 6.11815e-05 + - - -2.1556517198 + - 0.070373832 + - -3.19193e-05 + - - 0.4888515996 + - 0.5757086495 + - 6.11815e-05 + - - 2.1556517198 + - -0.070373832 + - -3.19193e-05 + - - -0.3736892347 + - -1.1913629764 + - 0.8874203689 + - - -0.3736093123 + - -1.1914244605 + - -0.8872447835 + - - 0.3736093123 + - 1.1914244605 + - -0.8872447835 + - - 0.3736892347 + - 1.1913629764 + - 0.8874203689 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index df61f34ec3..4cc0b8298a 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7707801108291319 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.48633e-05 + - 1.876778226 + - - -0.0 + - 7.07921e-05 + - 0.5910644578 + - - 0.0 + - -7.07921e-05 + - -0.5910644578 + - - -0.0 + - 1.48633e-05 + - -1.876778226 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index c2b9b9e207..ad66a3347c 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -107.77159099405371 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6807176922 + - -0.3144593987 + - 0.5105100396 + - - 1.4385788776 + - 0.1711587406 + - -0.5449803379 + - - -0.6807176922 + - 0.3144593987 + - 0.5105100396 + - - -1.4385788776 + - -0.1711587406 + - -0.5449803379 + - - 0.6043732326 + - -1.3975097221 + - 0.4008147922 + - - 1.1997456648 + - -0.0725661386 + - 1.4409479524 + - - -0.6043732326 + - 1.3975097221 + - 0.4008147922 + - - -1.1997456648 + - 0.0725661386 + - 1.4409479524 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index 60237ff65f..a80ad17a77 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -80.70314994441051 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9642959225 + - -0.1172159582 + - 0.0002309381 + - - 1.7114523093 + - 0.5254281825 + - -0.0007070041 + - - 0.6445767324 + - -0.3944041474 + - 0.0001661068 + - - -0.6445831181 + - 0.3944752596 + - 0.0003706758 + - - -1.7114190308 + - -0.5254046175 + - -0.0005285304 + - - -2.9643092512 + - 0.1171440354 + - 0.000120494 + - - 3.0888139157 + - -0.7473172248 + - -0.8882952744 + - - 3.0893421514 + - -0.7436522003 + - 0.8912718252 + - - 3.7296395689 + - 0.6556897267 + - -0.0016054515 + - - 0.685272886 + - -1.0394667254 + - 0.8872980496 + - - 0.6844428414 + - -1.0401668852 + - -0.8864922177 + - - -0.684618002 + - 1.0404549446 + - -0.8861220554 + - - -0.6851559207 + - 1.0393122889 + - 0.8876717572 + - - -3.7295794048 + - -0.6558360884 + - -0.0011368086 + - - -3.0893357247 + - 0.7441421035 + - 0.8907684744 + - - -3.0889702521 + - 0.746656404 + - -0.888803311 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index 4cc734b848..888d50f979 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.228100607293254 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7590776075 + - -0.4406221556 + - 0.1046601908 + - - 0.6746138613 + - 0.9399308404 + - -0.3506016814 + - - -0.6746556897 + - 0.9399416092 + - 0.3505545609 + - - -1.759093357 + - -0.4406583215 + - -0.1045943594 + - - 1.1073204204 + - -1.3808753871 + - -0.5927165268 + - - 1.2295063477 + - 1.8367747128 + - -0.068816359 + - - 0.5484140675 + - 0.9547383892 + - -1.4320117035 + - - -0.5484418964 + - 0.9548517161 + - 1.4319634157 + - - -1.2295625793 + - 1.8367515877 + - 0.0686924855 + - - -1.1067333992 + - -1.3809880829 + - 0.592118108 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index a70b949437..38ef518663 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.57460044186813 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.232968052 + - 0.0225637525 + - 0.0 + - - 0.1153115621 + - -0.0062394481 + - 0.0 + - - 1.3816980563 + - -0.1482031489 + - 0.0 + - - -1.7991584119 + - 0.0254118384 + - -0.9261587669 + - - -1.7991584119 + - 0.0254118384 + - 0.9261587669 + - - 2.0140681774 + - 0.7404482171 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 9dfb30112f..7f99871fb8 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.53229127435795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.3058466178 + - 1.28927e-05 + - -9.3632e-06 + - - 1.6769078702 + - -2.37654e-05 + - 5.053e-07 + - - 0.7242206229 + - 1.4542338981 + - 5.7919e-06 + - - -0.849641468 + - 0.6960087731 + - 5.2033e-06 + - - -2.0490476223 + - 1.3985138084 + - 3.201e-07 + - - -3.2412463453 + - 0.6960356112 + - -6.3588e-06 + - - -3.2412590125 + - -0.6960009216 + - -7.4423e-06 + - - -2.0490676097 + - -1.3984976395 + - -9.926e-07 + - - -0.849652707 + - -0.6960026779 + - 5.0575e-06 + - - 0.7241932067 + - -1.454263176 + - 6.8448e-06 + - - -2.0465514423 + - 2.4809579409 + - -4.478e-07 + - - -4.1784789647 + - 1.235943412 + - -1.23235e-05 + - - -4.1785021676 + - -1.2358928117 + - -1.47524e-05 + - - -2.0465932172 + - -2.4809455091 + - -2.6066e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index 86dcbd024d..df36235750 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.33821131492045 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8345016089 + - -0.1112928452 + - 0.0 + - - 0.6093489748 + - 0.4026727961 + - 0.0 + - - -0.6093370298 + - -0.4026385343 + - 0.0 + - - -1.8345122999 + - 0.11127115 + - 0.0 + - - 2.7136624196 + - 0.5183037069 + - 0.0 + - - 1.9922338488 + - -1.1837579851 + - 0.0 + - - 0.4758006972 + - 1.4807238559 + - 0.0 + - - -0.4757583563 + - -1.480686469 + - 0.0 + - - -2.7136312589 + - -0.5183842032 + - 0.0 + - - -1.9923148742 + - 1.1837256946 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index 05154e339f..eb85bed1ab 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 111.50385070031072 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.6359e-06 + - 1.8893746518 + - - -0.0 + - -2.5903e-06 + - 0.6896962954 + - - -0.0 + - -2.22564e-05 + - -0.6896962987 + - - 0.0 + - 4.7811e-06 + - -1.8893746469 + - - 0.0 + - 1.31071e-05 + - 2.9525202274 + - - 1.0e-10 + - 5.54709e-05 + - -2.9525202366 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index 4fbc40a59f..a5be8c94bd 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.74055933082081 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2967385234 + - 1.12639e-05 + - 1.17261e-05 + - - 0.67317875 + - 2.71948e-05 + - -3.8747e-06 + - - -0.2810367688 + - 1.4588080736 + - 0.0867688236 + - - -1.8741783181 + - 0.69368352 + - -0.3062288745 + - - -1.8741340135 + - -0.6937643903 + - 0.3062608458 + - - -0.2809724169 + - -1.4587869372 + - -0.0867989506 + - - -2.6631593214 + - 1.3180811956 + - 0.1115605517 + - - -1.9893495424 + - 0.6464270197 + - -1.3889351303 + - - -2.6631055714 + - -1.3182157441 + - -0.1114709738 + - - -1.9892534784 + - -0.6464888231 + - 1.3889713872 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index f8ce8497c7..3befa99b86 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.172531717333 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9424323362 + - -0.6621077238 + - 0.1927458632 + - - -1.0034500871 + - 0.5203567205 + - -0.8190520312 + - - -0.0020631494 + - 1.3688708219 + - -0.04833433 + - - 1.0100526727 + - 0.5813446967 + - 0.7728762736 + - - 2.0254198898 + - -0.5803965817 + - -0.1887297588 + - - -2.5233544515 + - 0.2403675649 + - 0.9963372223 + - - -0.4851890708 + - -0.098752442 + - -1.552145468 + - - -1.6985634569 + - 1.1538927113 + - -1.3668368983 + - - -0.5413987271 + - 2.0413138158 + - 0.6267911494 + - - 0.5286641123 + - 1.9986508808 + - -0.7678558374 + - - 0.520906298 + - 0.0268995177 + - 1.5707924977 + - - 1.7202327696 + - 1.2648083017 + - 1.237519012 + - - 1.1236650511 + - -1.5705448961 + - -0.2417988216 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index e6e3181bbd..8cc0de3911 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.697168888136915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2240773111 + - 0.6035235551 + - 0.0 + - - 0.0843739929 + - 1.2846291459 + - 0.0 + - - -1.134756873 + - 0.7583008034 + - 0.0 + - - -1.1548767359 + - -0.5693003055 + - 0.0 + - - -0.0893371461 + - -1.3616913879 + - 0.0 + - - 1.0705122623 + - -0.7153682024 + - 0.0 + - - 0.1555399291 + - 2.3669601555 + - 0.0 + - - -2.1273419952 + - -1.0491729327 + - 0.0 + - - 1.9718619067 + - -1.318481845 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index 636af27442..1b149a4399 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.45709835651792 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2485994331 + - -1.3150512 + - 0.2666537204 + - - -1.0040015723 + - -0.8633786914 + - -0.1809309337 + - - -1.2635302147 + - 0.4427302072 + - 0.2663014117 + - - -0.2454835293 + - 1.3008908516 + - -0.181359626 + - - 1.01481755 + - 0.8723765144 + - 0.2672815187 + - - 1.249552225 + - -0.4374874106 + - -0.1815502724 + - - -1.7628226323 + - -1.5163739585 + - 0.2379968079 + - - -1.0285298569 + - -0.8847312532 + - -1.2827851699 + - - -0.2506953898 + - 1.3319773342 + - -1.283290356 + - - -0.4313307438 + - 2.2850609477 + - 0.2367481653 + - - 1.279081178 + - -0.4474388959 + - -1.2834999637 + - - 2.194800557 + - -0.7690868443 + - 0.2359823025 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index 29ef68f2b4..64b785474f 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.576914455288568 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4591304123 + - 0.5226391364 + - 0.2963988626 + - - -1.1995796895 + - 0.142489076 + - -0.9595164797 + - - -0.3556237156 + - -1.092352856 + - -0.6711656722 + - - 0.3558948179 + - -1.0874242444 + - 0.6787691515 + - - 1.1992323612 + - 0.1498042845 + - 0.9582924474 + - - 2.4593169116 + - 0.520526965 + - -0.2998696253 + - - -3.1353793412 + - -0.6303985039 + - 0.1928960174 + - - -1.6836083931 + - 0.0535869872 + - -1.9306429486 + - - -0.5750954003 + - 1.0362752677 + - -1.0026426389 + - - 0.3824158813 + - -1.178413669 + - -1.4726843977 + - - -0.9895949243 + - -1.9813644135 + - -0.7295520096 + - - 0.9904360982 + - -1.9756127401 + - 0.7432207713 + - - -0.3821511779 + - -1.1684391982 + - 1.4807728217 + - - 0.5744324071 + - 1.0437136255 + - 0.9946309258 + - - 1.6828659913 + - 0.0681194936 + - 1.9302598323 + - - 3.1331522255 + - -0.6332220323 + - -0.1890028535 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index a80a950bd5..2e802b6420 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {7,S} 12 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.52615612353127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7073836416 + - -1.141e-07 + - 0.0 + - - 1.3585328573 + - 7.864e-07 + - -5.0e-10 + - - 0.693618004 + - 1.2098355438 + - 0.0 + - - -0.6936184735 + - 1.2098343177 + - 0.0 + - - -1.3585328573 + - -7.864e-07 + - -5.0e-10 + - - -2.7073836416 + - 1.141e-07 + - -1.13e-08 + - - -0.693618004 + - -1.2098355438 + - 1.04e-08 + - - 0.6936184735 + - -1.2098343177 + - -1.56e-08 + - - 1.258230171 + - 2.1317280116 + - 0.0 + - - -1.2582355551 + - 2.1317237464 + - 0.0 + - - -1.258230171 + - -2.1317280116 + - 1.093e-07 + - - 1.2582355551 + - -2.1317237464 + - -5.6e-08 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 010032dc8c..f75a745fc8 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -74.00250685587247 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0005439824 + - -1.3783441679 + - -0.2944760275 + - - -1.162825346 + - -0.7321381973 + - 0.1955186276 + - - -1.1633957143 + - 0.7312665207 + - -0.1955219038 + - - -0.0005398046 + - 1.3783441037 + - 0.2944763325 + - - 1.1628246091 + - 0.7321355841 + - -0.1955271671 + - - 1.1633951802 + - -0.7312638496 + - 0.1955302756 + - - -1.2038925754 + - -0.82063055 + - 1.2894626272 + - - -2.0201071899 + - -1.2501010872 + - -0.2340836522 + - - -1.2045619193 + - 0.8197731549 + - -1.2894644532 + - - -2.021069715 + - 1.2485590948 + - 0.2341106137 + - - 1.2038742263 + - 0.8206116502 + - -1.2894731812 + - - 2.0201120342 + - 1.2501061314 + - 0.2340544442 + - - 1.2045449693 + - -0.8197543405 + - 1.2894747829 + - - 2.0210743732 + - -1.2485638873 + - -0.2340826151 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index 2257b87628..a0fe22b846 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.132527287566578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8537013448 + - -0.593952043 + - -0.0209635226 + - - 1.9189542042 + - 0.3319785403 + - 0.1298123458 + - - 0.5679244057 + - 0.296907408 + - -0.5154945708 + - - -0.5679186111 + - 0.296779891 + - 0.5155375152 + - - -1.9189432997 + - 0.3319871488 + - -0.129778644 + - - -2.8537172061 + - -0.5939334098 + - 0.0208859207 + - - 2.6906672973 + - -1.4583566274 + - -0.6549847704 + - - 3.8109981094 + - -0.520464469 + - 0.4782787245 + - - 2.1173558672 + - 1.1835325928 + - 0.7768020174 + - - 0.4514384699 + - 1.1715828297 + - -1.1647382821 + - - 0.4842466819 + - -0.5853928153 + - -1.1543339927 + - - -0.4842319996 + - -0.5856702078 + - 1.1541719927 + - - -0.4514495489 + - 1.1713016404 + - 1.1649915672 + - - -2.1173071572 + - 1.1836111178 + - -0.7766894958 + - - -3.8110145003 + - -0.520365389 + - -0.478343777 + - - -2.6907082457 + - -1.4583838848 + - 0.6548517508 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index 21de509441..3eda1c0f32 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.26461359532776 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4397533133 + - -1.0978320182 + - 0.0 + - - -1.1148169531 + - 0.0297167712 + - 0.0 + - - -0.3539534984 + - 1.157040823 + - 0.0 + - - 0.8685128049 + - 0.6786121599 + - 0.0 + - - 0.8355479464 + - -0.6625238803 + - 0.0 + - - -2.1920380752 + - 0.0441397364 + - 0.0 + - - 1.7823633936 + - 1.2497126925 + - 0.0 + - - 1.5946116273 + - -1.3206204866 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index 5c1aaed7cd..dabb1cb02f 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.97528364060153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9956169394 + - 0.5142574748 + - 0.0 + - - -0.1016315652 + - 1.2224803196 + - 0.0 + - - -1.126030877 + - 0.3060016527 + - 0.0 + - - -0.6319901867 + - -0.9638363223 + - 0.0 + - - 0.734155148 + - -0.8187965524 + - 0.0 + - - 2.000167583 + - 0.9055337285 + - 0.0 + - - -2.1574945329 + - 0.6158838094 + - 0.0 + - - -1.109013518 + - -1.9275039595 + - 0.0 + - - 1.4131001341 + - -1.5582367802 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 5bc18b0e6e..800e8fced7 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.9477321916488 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0016069693 + - 0.4081972343 + - 0.0 + - - -0.0816422995 + - 1.1958683991 + - 0.0 + - - -1.101098832 + - 0.3538269863 + - 0.0 + - - -0.6707622446 + - -0.9884605951 + - 0.0 + - - 0.6992158683 + - -0.9074206341 + - 0.0 + - - 1.9120220597 + - 0.8312887837 + - 0.0 + - - -2.1082559096 + - 0.7378142532 + - 0.0 + - - -1.271865117 + - -1.8803798759 + - 0.0 + - - 1.4642175285 + - -1.664857137 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index 692fa509be..5101a03b08 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.409805549070672 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9287711369 + - -1.4942395679 + - 0.2558016816 + - - -0.7109011719 + - -0.1249098951 + - -0.3704911192 + - - -1.9073776867 + - 0.7888294161 + - -0.1397153458 + - - 0.7509675514 + - 0.7280001775 + - 0.2958229552 + - - 2.0632180987 + - -0.3694127922 + - -0.2700437836 + - - -0.0825897176 + - -2.1601934476 + - 0.0876234019 + - - -1.0802158234 + - -1.3983968305 + - 1.3324920885 + - - -1.8134961377 + - -1.9681446433 + - -0.1763495862 + - - -0.5472302496 + - -0.2363133661 + - -1.446266783 + - - -2.0620214364 + - 0.9539133995 + - 0.9287555465 + - - -1.765854614 + - 1.7577440759 + - -0.6184058935 + - - -2.8117487711 + - 0.3311735256 + - -0.5439543917 + - - 3.00725777 + - 0.1257944714 + - -0.0497984163 + - - 2.0459017279 + - -1.3274797842 + - 0.2461377046 + - - 1.9975078107 + - -0.5277032066 + - -1.3467095514 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index e30be203fc..2775180456 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.411011445389043 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2224530623 + - 1.5456710431 + - 0.0138907662 + - - 0.2382603245 + - 0.4348706333 + - 0.3498961154 + - - 0.9560982391 + - -1.2089123174 + - 0.0051572616 + - - -1.1102218232 + - 0.6447946394 + - -0.3355777083 + - - -2.2018713113 + - -0.3133054968 + - 0.1169303045 + - - 2.1728647185 + - 1.3988718219 + - 0.5245250989 + - - 1.4158931698 + - 1.5705027301 + - -1.0611338331 + - - 0.8138864709 + - 2.516488013 + - 0.303896688 + - - 0.0808255493 + - 0.4082174928 + - 1.4326303215 + - - 1.1622238526 + - -0.9982707705 + - -1.3041251913 + - - -0.9656776154 + - 0.5696123511 + - -1.4184314836 + - - -1.4233719111 + - 1.6754690948 + - -0.1383694754 + - - -2.3742580167 + - -0.2256674187 + - 1.1921718929 + - - -1.9284845908 + - -1.3465354371 + - -0.095001779 + - - -3.1431949663 + - -0.0982757128 + - -0.3895152908 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 92c4a41e8c..0bb9f6e31b 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.067298083964666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0605499399 + - -0.000413202 + - -0.0001412601 + - - 0.5995798227 + - -7.35812e-05 + - 0.000235855 + - - -0.599487018 + - 0.0001634616 + - 0.0002688905 + - - -2.0604571048 + - 0.000414766 + - -4.93572e-05 + - - 2.4492817073 + - 0.8724297323 + - -0.5250208709 + - - 2.4488962821 + - -0.891092871 + - -0.4944741237 + - - 2.4498687697 + - 0.0171454873 + - 1.0180912409 + - - -2.448831239 + - 0.8634590315 + - -0.5411376435 + - - -2.4497362758 + - 0.0371897141 + - 1.0176862516 + - - -2.4492048582 + - -0.8991971642 + - -0.4776193124 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 7922146a0f..27e8b5dcfb 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 C u0 p0 c0 {1,T} {3,S} 6 C u0 p0 c0 {2,T} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 129.6281898558458 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 7.02478e-05 + - -5.07986e-05 + - 3.1288164598 + - - -3.18827e-05 + - 0.0002384358 + - 1.978880043 + - - -7.98238e-05 + - 5.66784e-05 + - 0.5995775659 + - - -2.72344e-05 + - -0.0002993484 + - -0.5995775593 + - - 1.43442e-05 + - -0.0002619228 + - -1.978880106 + - - 3.65494e-05 + - 0.0002789332 + - -3.1288164114 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index da3e324826..204259a11d 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.92997450903748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3365234769 + - 1.4435402519 + - -0.0081395669 + - - 0.2682219308 + - 0.4354279905 + - 0.359989703 + - - 0.8593313867 + - -1.2208644424 + - -0.0701061292 + - - -1.0603504674 + - 0.7043832928 + - -0.3248595064 + - - -2.1886726195 + - -0.2146396611 + - 0.1179594815 + - - 1.5067040233 + - 1.4411763208 + - -1.0854348651 + - - 2.2775612862 + - 1.2190388587 + - 0.4906018982 + - - 1.0136443269 + - 2.4432419334 + - 0.2901478274 + - - 0.1296495746 + - 0.4014501928 + - 1.4409521345 + - - -0.9131940791 + - 0.6378868556 + - -1.4062439048 + - - -1.3228258943 + - 1.7445591735 + - -0.1055483018 + - - -2.3464360902 + - -0.14739624 + - 1.196617492 + - - -3.1233332864 + - 0.0550277686 + - -0.3737968318 + - - -1.9647373605 + - -1.2525605876 + - -0.125191919 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 1f3ba23dc8..425695cf90 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.121554937379656 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3931879197 + - -0.2922947922 + - -0.0648765614 + - - 0.0961132939 + - 0.8998932685 + - 0.2855004229 + - - -1.2060553786 + - 0.4504296364 + - -0.3376342836 + - - -1.675512622 + - -0.7627515963 + - 0.2067937312 + - - 0.4218038532 + - 1.8549708923 + - -0.1198480221 + - - 0.0126794001 + - 0.9609828229 + - 1.3677684891 + - - -1.9679995483 + - 1.201890368 + - -0.1228543049 + - - -1.0899128365 + - 0.3837087032 + - -1.4246707734 + - - -0.9970120184 + - -1.4324659774 + - 0.0609594694 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index e97e0c37c0..fa79b16bf2 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.9398820879326735 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2307980489 + - -0.2710342808 + - 0.0082180719 + - - -0.0069165783 + - 0.5377157683 + - -0.0302433867 + - - -1.1898326705 + - -0.2547151827 + - -0.0431512893 + - - 1.2739129312 + - -1.2013498317 + - -0.5406935806 + - - 2.1316257687 + - 0.1122892573 + - 0.4642298953 + - - -0.0581845958 + - 1.131264479 + - -0.9514981032 + - - -0.0236508407 + - 1.2539208544 + - 0.8000437194 + - - -1.1483307231 + - -0.8584922225 + - 0.7052802718 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index daf039eea9..f7315a2fe6 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.61441668021712 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6199450506 + - -1.4397367308 + - -0.1019131657 + - - -0.4189085103 + - 0.00902891 + - 0.3187984149 + - - 0.690424339 + - 0.6053674279 + - -0.3411108541 + - - 1.9418543593 + - 0.1174362985 + - 0.0805308607 + - - -1.6253310986 + - 0.8625619177 + - -0.0145458123 + - - -0.7699152097 + - -1.4946623752 + - -1.1819508428 + - - 0.2329447391 + - -2.0646107867 + - 0.1624272388 + - - -1.4995961507 + - -1.8555780741 + - 0.3915059735 + - - -0.2348565805 + - 0.0461544535 + - 1.4032067535 + - - 2.0380011785 + - 0.1617847776 + - 1.1726590288 + - - 2.7026902173 + - 0.7551401501 + - -0.3651491477 + - - 2.119202679 + - -0.9130529852 + - -0.2435350002 + - - -2.5137563586 + - 0.4857657051 + - 0.4932807979 + - - -1.8067484995 + - 0.8453163593 + - -1.090628477 + - - -1.4573789253 + - 1.8950609808 + - 0.2898487223 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index e8f9a6691e..c1722f85c2 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.542200880575482 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9691475225 + - -1.3458686693 + - 0.0794106004 + - - 1.439129744 + - -0.0548183669 + - -0.5328252535 + - - 0.5626282959 + - 0.7728808852 + - 0.4065877202 + - - 0.1245670731 + - 2.0694932947 + - -0.2641190751 + - - -0.6347634552 + - -0.008930556 + - 0.9534431576 + - - -1.8043925656 + - -0.6403788446 + - -0.2908688 + - - 1.1665889891 + - -2.0505989588 + - 0.3068439166 + - - 2.5058190316 + - -1.1473869462 + - 1.0101388173 + - - 2.6583209314 + - -1.8481102659 + - -0.5999493129 + - - 0.8715355451 + - -0.2750512387 + - -1.4421736745 + - - 2.2800486722 + - 0.5693397623 + - -0.8470315001 + - - 1.1699162536 + - 1.0279245145 + - 1.2851102042 + - - -0.4468070234 + - 2.6981626739 + - 0.4217284911 + - - -0.5039918403 + - 1.8594057807 + - -1.1312224006 + - - 0.9897269648 + - 2.6410530315 + - -0.6038014842 + - - -1.2401329078 + - 0.643285245 + - 1.5847932602 + - - -0.3133841315 + - -0.8408243321 + - 1.5776643924 + - - -1.0316145163 + - -1.6276772786 + - -0.763182806 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 14f0954b86..2cc5ca4fd9 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.295847632313606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7182076514 + - -0.7826320562 + - 0.0030555215 + - - -0.4581076369 + - 0.003034241 + - -0.3439242103 + - - -0.586181966 + - 1.4536212892 + - 0.1067436123 + - - 0.7662501857 + - -0.6781659944 + - 0.2755507891 + - - 2.0719508222 + - -0.1190638382 + - -0.0524527376 + - - -1.6483443624 + - -1.8180042039 + - -0.3361100814 + - - -2.6027070946 + - -0.3366930289 + - -0.4543650774 + - - -1.8753709199 + - -0.7955803521 + - 1.0852724233 + - - -0.3280547242 + - -0.0118319638 + - -1.4335736397 + - - -1.4604783116 + - 1.9285278414 + - -0.3413531754 + - - -0.6993523555 + - 1.5063587479 + - 1.1937712875 + - - 0.2863559611 + - 2.0468160367 + - -0.1712885525 + - - 0.7705367943 + - -1.731121969 + - -0.019614884 + - - 0.6599394759 + - -0.6667347447 + - 1.365642183 + - - 2.1600110913 + - 0.8305309968 + - 0.2860356676 + - - 2.2112911019 + - -0.0939653713 + - -1.0558012632 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index 0cf0bad27e..05296a5d44 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.1617196738096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9929138493 + - -1.4548237663 + - -0.0958685222 + - - -0.8761661316 + - 0.000994836 + - 0.3385484375 + - - -2.1599707657 + - 0.7629338179 + - 0.018104124 + - - 0.3047480847 + - 0.7023902156 + - -0.3284955691 + - - 1.949786357 + - 0.0721390689 + - 0.1151550106 + - - -1.8651989854 + - -1.9254242123 + - 0.3599669536 + - - -1.1074282338 + - -1.5228293597 + - -1.182042697 + - - -0.1159744416 + - -2.0342045267 + - 0.1933650777 + - - -0.7095194122 + - 0.0290352487 + - 1.4200027689 + - - -3.0188322608 + - 0.3037957803 + - 0.5096551259 + - - -2.1001248079 + - 1.802829006 + - 0.3447103538 + - - -2.3521992999 + - 0.7590645238 + - -1.0583071429 + - - 0.3305590856 + - 1.7519162496 + - -0.0293298736 + - - 0.1958444558 + - 0.6836302259 + - -1.4148273082 + - - 1.8921081596 + - -1.0710086568 + - -0.579404249 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index 3d58277c7c..8e040284d6 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.43583878489675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.6941336447 + - 0.797575427 + - 0.0080754067 + - - -0.4470257918 + - -0.0063050396 + - -0.343029896 + - - -0.5680555888 + - -1.4502511882 + - 0.1299500579 + - - 0.7786853063 + - 0.6625488751 + - 0.2522875547 + - - 1.940333159 + - -0.03839344 + - -0.1772128893 + - - -1.6271327469 + - 1.825272966 + - -0.3542528783 + - - -2.5836955973 + - 0.3439314314 + - -0.4305622099 + - - -1.8405888868 + - 0.8305132459 + - 1.0912673595 + - - -0.3172757001 + - -0.0030541688 + - -1.430440985 + - - 0.3269986208 + - -2.0198688478 + - -0.1146630634 + - - -0.7073973026 + - -1.4844461611 + - 1.2146030293 + - - -1.4269090462 + - -1.939812786 + - -0.332200616 + - - 0.7014029919 + - 0.6483150456 + - 1.3481523935 + - - 0.8205659371 + - 1.7094894206 + - -0.0708849841 + - - 2.7145447718 + - 0.3753989283 + - 0.2129863293 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 62e3800492..b6b09e621e 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.8854868248907 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4562602619 + - -1.5174325929 + - -0.1897890643 + - - -0.4299800972 + - -0.0064432303 + - 0.0282023161 + - - -0.4944381473 + - 0.2375906685 + - 1.4712030964 + - - -1.6476887476 + - 0.6346411254 + - -0.6238678891 + - - 0.8420651001 + - 0.5902169723 + - -0.598263686 + - - 2.0489022166 + - 0.045597127 + - 0.0228297616 + - - -1.3858134846 + - -1.9311960965 + - 0.2003975255 + - - 0.3670418276 + - -2.0001550538 + - 0.3400827729 + - - -0.3795138127 + - -1.7631395587 + - -1.2518820127 + - - 0.4039577994 + - -0.006508038 + - 1.8779405751 + - - -0.6302586008 + - 1.2280543898 + - 1.6473808623 + - - -1.6381166211 + - 1.7192601188 + - -0.4844612681 + - - -2.5609915599 + - 0.2416110439 + - -0.1767430547 + - - -1.6693947211 + - 0.4328828808 + - -1.6963172439 + - - 0.810159399 + - 0.4398758392 + - -1.6863286331 + - - 0.8305898712 + - 1.6690624134 + - -0.4211690971 + - - 2.2770754355 + - -0.8631315525 + - -0.3598429562 + - - 2.8452000217 + - 0.6451753982 + - -0.1449775361 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index 496b3a9319..43e719b12d 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.61785314766181 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7983809694 + - 0.9199675661 + - 1.2665944247 + - - 0.6613293385 + - 0.0812181921 + - 5.51396e-05 + - - -0.913594012 + - -0.8581107708 + - 0.0008322714 + - - -2.1581816728 + - 0.4448817902 + - 0.0002726609 + - - 1.7438102737 + - -0.9964442498 + - -0.0285363247 + - - 0.7738602922 + - 0.9619425947 + - -1.2399589295 + - - 1.7718859018 + - 1.4176371549 + - 1.2768207029 + - - 0.0336440247 + - 1.6957924475 + - 1.3198071587 + - - 0.7189973897 + - 0.2947633601 + - 2.1561251231 + - - -3.122459305 + - -0.0610077712 + - 0.0146563861 + - - -2.1064126166 + - 1.0574738367 + - -0.8980209376 + - - -2.089690903 + - 1.0744561384 + - 0.8857443781 + - - 2.7292456912 + - -0.5253068778 + - -0.0240777754 + - - 1.6718559931 + - -1.6480293081 + - 0.8437021821 + - - 1.6614933712 + - -1.6113393389 + - -0.9260042062 + - - 0.0166577754 + - 1.7468669503 + - -1.2458257257 + - - 1.7520955062 + - 1.4499134949 + - -1.2583290914 + - - 0.6649961574 + - 0.3691568859 + - -2.1484763628 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index a101d616d4..9b645bb894 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.416426480415357 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1191432027 + - -0.8422938759 + - -1.4499261637 + - - -0.2419547842 + - -0.3886815167 + - 0.0034073363 + - - -0.9361973358 + - 1.3124523532 + - -0.0714955813 + - - -1.2089554199 + - -1.3013370384 + - 0.7506665169 + - - 1.1186042806 + - -0.3992688518 + - 0.714306424 + - - 2.2337266164 + - 0.3875486341 + - 0.0400586524 + - - 0.4848251055 + - -0.1536306476 + - -2.0403684206 + - - 0.3524863736 + - -1.8272612837 + - -1.485973996 + - - -1.1031160201 + - -0.916163266 + - -1.9144765362 + - - -1.0705889698 + - 1.4799166319 + - 1.2525034647 + - - -0.8346110974 + - -2.3288400076 + - 0.739282655 + - - -2.1956998472 + - -1.2843153672 + - 0.2884743337 + - - -1.3130683388 + - -0.9921069152 + - 1.7924621856 + - - 1.4219092665 + - -1.4482036813 + - 0.8118592321 + - - 0.9707856165 + - -0.0287355553 + - 1.7330766627 + - - 1.9379396481 + - 1.4240137348 + - -0.1239143053 + - - 2.5061587224 + - -0.045037399 + - -0.9233522 + - - 3.1284719723 + - 0.3853219967 + - 0.6632796296 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index 266e6265e9..a07640e9e7 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.424619398944746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2520048351 + - -0.8020963904 + - 0.3354482096 + - - -7.30425e-05 + - -0.0050402104 + - -0.016344613 + - - 0.0010145481 + - 0.1954161128 + - -1.4722800647 + - - 0.0038283343 + - 1.3203124476 + - 0.7520588071 + - - 1.246824533 + - -0.8095856312 + - 0.3361647818 + - - -1.2601521894 + - -1.7489389709 + - -0.2047465655 + - - -2.1527013687 + - -0.2459268801 + - 0.0634354439 + - - -1.2941939211 + - -1.0058248133 + - 1.4067499148 + - - -0.8111738434 + - 0.7353434196 + - -1.7519698606 + - - 0.817248107 + - 0.7293878138 + - -1.7515843116 + - - -0.878300506 + - 1.9132562416 + - 0.4994309222 + - - 0.8904998625 + - 1.9069631484 + - 0.5007153366 + - - 0.0025122532 + - 1.1550050349 + - 1.831913445 + - - 1.2501691073 + - -1.7558269973 + - -0.2051072028 + - - 2.1509445279 + - -0.2581704638 + - 0.0658727632 + - - 1.2865961963 + - -1.0147216173 + - 1.407287454 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index de02d757d7..f6e9c5894a 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.165623126919954 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8362638333 + - 0.7223625518 + - 1.2525413765 + - - 0.343287334 + - 0.0056979685 + - 1.44078e-05 + - - -1.4923300309 + - -0.076134733 + - -7.4841e-05 + - - 0.8366260183 + - 0.7180108302 + - -1.2548613451 + - - 0.8125069609 + - -1.4474174006 + - 0.002543515 + - - 0.4878165128 + - 1.7563475639 + - 1.2747351014 + - - 0.4789141289 + - 0.2225434032 + - 2.1525864754 + - - 1.9297301263 + - 0.7334079458 + - 1.2693610035 + - - -1.705956077 + - 1.2478201056 + - -0.0009285692 + - - 0.4796078259 + - 0.2149858937 + - -2.1532488869 + - - 0.4881022189 + - 1.751871847 + - -1.2808560654 + - - 1.9300985425 + - 0.7290378056 + - -1.2713604882 + - - 0.4564137637 + - -1.9744340035 + - 0.8888328505 + - - 1.9042671768 + - -1.4777846745 + - 0.0024342876 + - - 0.4561813965 + - -1.9775638583 + - -0.8817859773 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index 723f75710e..63027ee0dd 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 73.62262966211311 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9978189461 + - 0.0369591817 + - 9.25639e-05 + - - 0.5502847351 + - 0.0167283144 + - -0.0001580661 + - - -0.1908855697 + - 1.1072143724 + - -6.22259e-05 + - - -1.4081022837 + - 0.5940177201 + - 6.76167e-05 + - - -1.3989733686 + - -0.7515824887 + - 7.02322e-05 + - - -0.14279949 + - -1.0986353732 + - -5.88988e-05 + - - 2.3537250106 + - 0.5490554337 + - 0.8905634866 + - - 2.3537848247 + - 0.5537465425 + - -0.8876130057 + - - 2.3341544152 + - -0.9948555685 + - -0.0025694357 + - - -2.3033483729 + - 1.1901184071 + - 0.0001205804 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index 84595f6ca4..b27e0477fc 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.75388073932241 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3948618967 + - -1.1751977462 + - 0.3377767692 + - - 0.6113668285 + - 0.1293470746 + - 0.4546159602 + - - 1.3008670682 + - 1.2577343089 + - -0.3118595761 + - - -0.7840974412 + - -0.0702016362 + - -0.119144689 + - - -1.8192751912 + - 0.2372895606 + - 0.7089791666 + - - -0.9638248771 + - -0.4734225865 + - -1.2513616665 + - - 0.9215438613 + - -1.9792459135 + - 0.902936199 + - - 1.4451394282 + - -1.4798793416 + - -0.7073991953 + - - 2.4101598883 + - -1.0425396557 + - 0.7139796427 + - - 0.5301112362 + - 0.4095397049 + - 1.5094061 + - - 0.7520663539 + - 2.196866384 + - -0.2255627096 + - - 1.3661963741 + - 0.9969795044 + - -1.3683885032 + - - 2.3099382171 + - 1.414674927 + - 0.0715507707 + - - -1.6713196675 + - 0.6044728776 + - 1.6299433106 + - - -2.7563004496 + - 0.1553932738 + - 0.3532427654 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index 4726368359..3b8cd2db49 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.651130585735153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2659752742 + - 0.1058956058 + - -3.49934e-05 + - - 0.7741224913 + - 0.2177272134 + - 1.18059e-05 + - - -0.2311525092 + - -1.1792151366 + - 2.87572e-05 + - - -1.6638539062 + - -0.2394700596 + - -5.56475e-05 + - - -1.3840053912 + - 1.0892343578 + - -9.7714e-06 + - - 0.0168245923 + - 1.3488859845 + - 3.69736e-05 + - - 2.7075381449 + - 1.101727832 + - 0.0003842442 + - - 2.630023326 + - -0.4240622933 + - -0.881268297 + - - 2.6300510593 + - -0.4248266707 + - 0.8807262663 + - - -2.6298166941 + - -0.7170987379 + - -7.6939e-05 + - - -2.1429371341 + - 1.8579446912 + - -2.8535e-06 + - - 0.449203082 + - 2.3401187529 + - 8.72605e-05 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index 15eeb41e51..4ba2293c0d 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.466934907882855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0843491717 + - 1.2620484493 + - -0.1116821227 + - - 0.4014112844 + - 8.7893e-06 + - 0.3946977078 + - - 1.0842537545 + - -1.2620989177 + - -0.1116456629 + - - -1.3842730594 + - 4.25238e-05 + - 0.0172421929 + - - 0.5958761571 + - 2.1565089902 + - 0.2715261607 + - - 1.0527377339 + - 1.2994221191 + - -1.2030419471 + - - 2.1330555112 + - 1.2759108617 + - 0.1945698713 + - - 0.4146222042 + - 2.54441e-05 + - 1.4876123389 + - - 0.5956930136 + - -2.1565171626 + - 0.2715441308 + - - 1.0526763041 + - -1.2994731053 + - -1.2030073378 + - - 2.1329475329 + - -1.2760686152 + - 0.194638514 + - - -1.2493247708 + - -0.0002388383 + - -1.3179363509 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index 833878020c..9c6de8244e 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.9940163127538 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1784425048 + - -0.7940166341 + - 0.1028340493 + - - 0.0016680241 + - 0.0405565916 + - -0.3656915963 + - - -0.0654932393 + - 1.365435173 + - 0.1634093834 + - - 1.3263496925 + - -0.5342842445 + - 0.0894895087 + - - -1.1818822139 + - -0.8575372053 + - 1.1924246152 + - - -2.1241918279 + - -0.3524750438 + - -0.2196470261 + - - -1.1252437792 + - -1.8041929718 + - -0.3066127174 + - - -0.0066049379 + - 0.0905252388 + - -1.4624847684 + - - -0.9070651659 + - 1.7557482753 + - -0.0913857694 + - - 1.4701533179 + - -1.5360667247 + - -0.3168611399 + - - 1.3522740064 + - -0.5914275951 + - 1.1791478662 + - - 2.1490552441 + - 0.0984103646 + - -0.2416478976 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index 8c3d8f6296..6ccb0b1c1b 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.70659967191136 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.253817191 + - -4.9532e-06 + - -3.73521e-05 + - - -0.1156175547 + - 2.95326e-05 + - -8.74248e-05 + - - -1.3324832515 + - 6.15559e-05 + - -0.0001342557 + - - 1.8028762972 + - 0.9298563913 + - -2.07304e-05 + - - 1.8028305968 + - -0.9298933411 + - -2.08201e-05 + - - -2.3952063751 + - 9.09833e-05 + - -0.0001810534 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynylidyne.yml b/input/reference_sets/main/2-Propynylidyne.yml index c117037b4a..6427eb277e 100644 --- a/input/reference_sets/main/2-Propynylidyne.yml +++ b/input/reference_sets/main/2-Propynylidyne.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p1 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 172.85599517208558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1447465854 + - -0.0010524717 + - 0.0 + - - -0.09083695 + - 0.0001698443 + - 0.0 + - - -1.4221981351 + - 0.0002010303 + - 0.0 + - - 2.2097309984 + - 0.0040895832 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + symbols: + - C + - C + - C + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index b0ffd0fe0a..3b6f3b5494 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.703207996852342 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.8037669211 + - -1.5176975877 + - 0.2245786874 + - - -0.794839241 + - -0.0054230105 + - 0.0109333768 + - - -0.8687830345 + - 0.7100482417 + - 1.3584915527 + - - -2.0019100301 + - 0.3918992922 + - -0.8429760706 + - - 0.4602709301 + - 0.4246691491 + - -0.7622417099 + - - 2.0683448379 + - 0.0798647591 + - 0.0122764108 + - - -1.7380507955 + - -1.8282450825 + - 0.6964819934 + - - 0.0160924792 + - -1.8297390937 + - 0.8730870412 + - - -0.7151027091 + - -2.0502175687 + - -0.7262008338 + - - -0.8906296848 + - 1.7945095436 + - 1.2234567884 + - - -1.7756103915 + - 0.4196334478 + - 1.8929357896 + - - -0.0102744512 + - 0.4620970345 + - 1.9834171242 + - - -2.0162263872 + - 1.4690115064 + - -1.0257116595 + - - -2.9325964678 + - 0.1240426101 + - -0.3389665311 + - - -1.9844315761 + - -0.1162599299 + - -1.8099573856 + - - 0.4498487091 + - 1.5087286386 + - -0.8955593419 + - - 0.4559597231 + - -0.0181046221 + - -1.7591782915 + - - 2.1016739253 + - -1.2342691387 + - -0.2429422852 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index 846a661d76..6a1f52b3c0 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -76.46227769801794 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8877590555 + - -0.55594052 + - 0.0003534396 + - - 0.6916983235 + - 0.3459358288 + - -0.0002410681 + - - 0.7445629762 + - 1.5503361426 + - -0.0004085203 + - - -0.691716373 + - -0.3459845781 + - -0.0002404806 + - - -0.744632296 + - -1.5503804776 + - -0.0004083902 + - - -1.8877020725 + - 0.5559937555 + - 0.0003533599 + - - 1.8550089119 + - -1.2130968872 + - -0.869513464 + - - 2.7943282167 + - 0.0423757316 + - -0.0035359883 + - - 1.8586302572 + - -1.2061531495 + - 0.8756420016 + - - -2.7943701821 + - -0.0421688111 + - -0.0035540801 + - - -1.8584595529 + - 1.2062032633 + - 0.87564082 + - - -1.8548166931 + - 1.213167615 + - -0.8694955097 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 71354ef4ab..32cdb510c7 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.780120600946233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0568205109 + - -1.2528095818 + - 0.2171993457 + - - -1.3718196544 + - -0.5784634133 + - -0.1803266935 + - - -1.1710485413 + - 0.8956831736 + - 0.0597570361 + - - 0.10011828 + - 1.2746939704 + - 0.0850023375 + - - 1.2643386671 + - -0.0330477608 + - -0.0920664683 + - - 0.1488108319 + - -2.1585562593 + - -0.3479729203 + - - -0.0517266369 + - -1.4891833523 + - 1.2817544923 + - - -2.205874755 + - -0.9906148669 + - 0.3889685126 + - - -1.5880643269 + - -0.7464735525 + - -1.2419085134 + - - -1.9970811672 + - 1.5902807382 + - 0.1280112584 + - - 0.4619399398 + - 2.2886865724 + - 0.1744185082 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index e8575aca29..0fab6ad3c5 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.24242777150858 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9727823989 + - -1.1824995118 + - 0.8500237306 + - - -0.7000435535 + - -0.3216315034 + - -0.3819567139 + - - -1.8024936072 + - 0.7213527045 + - -0.5478562049 + - - 0.7000386451 + - 0.321630151 + - -0.3819522096 + - - 1.8024962439 + - -0.7213447037 + - -0.5478574565 + - - 0.9727769215 + - 1.1824906603 + - 0.8500327413 + - - -1.9294876521 + - -1.6979644867 + - 0.7484922497 + - - -0.2045931742 + - -1.9415279356 + - 1.0025886191 + - - -1.0270749784 + - -0.57026352 + - 1.7527901077 + - - -0.7342496397 + - -0.9776686456 + - -1.2598590591 + - - -1.8624353843 + - 1.3776402134 + - 0.3229814113 + - - -2.7763145899 + - 0.2412985629 + - -0.6607151702 + - - -1.6304272221 + - 1.3448701215 + - -1.4275889071 + - - 0.7342587296 + - 0.9776736797 + - -1.2598504601 + - - 1.8625582632 + - -1.3775531717 + - 0.3230313438 + - - 2.7762862778 + - -0.2412617748 + - -0.6608590108 + - - 1.6303696292 + - -1.3449457022 + - -1.4275191852 + - - 1.026571932 + - 0.5703128861 + - 1.7528686709 + - - 0.2048605549 + - 1.9418515707 + - 1.0023176866 + - - 1.9297237482 + - 1.6975514215 + - 0.7487183809 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index 85430ac8d2..1dde750e61 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.285000656772556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0047010314 + - -1.3418112046 + - 0.0001442265 + - - -1.2401763169 + - -1.32439e-05 + - -9.92132e-05 + - - -0.0047446278 + - 1.3418036641 + - 0.0001434279 + - - 1.3305490477 + - 0.6611614652 + - -8.48166e-05 + - - 1.3305737832 + - -0.6611299231 + - -8.73579e-05 + - - -0.1354855074 + - -1.9706510103 + - -0.881881141 + - - -0.1353250184 + - -1.9702467941 + - 0.8824883659 + - - -0.1353731305 + - 1.9702435515 + - 0.88248441 + - - -0.1355276443 + - 1.9706418077 + - -0.8818840662 + - - 2.2372070266 + - 1.2535766884 + - -0.0001546572 + - - 2.237262314 + - -1.2534963498 + - -0.0001583798 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index c7e15fcc10..01bdb3015d 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.40981538240933 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4277244663 + - 1.1681458595 + - 0.1745413703 + - - 0.9746703922 + - 0.9922182538 + - -0.236153102 + - - 0.6094568786 + - -0.7699455117 + - -0.3909789185 + - - 0.7293765471 + - -1.34999496 + - 0.9744003048 + - - -1.1753181018 + - -0.6175067996 + - -0.737075903 + - - -1.9346399612 + - 0.0003702246 + - 0.3879982126 + - - -2.6902136551 + - 1.0815673582 + - 0.2645919592 + - - 2.6575959055 + - 2.2252213229 + - 0.3071369507 + - - 3.1053165375 + - 0.7645283055 + - -0.5790942747 + - - 2.6175101452 + - 0.6542659879 + - 1.116231811 + - - 0.7629802422 + - 1.4460634038 + - -1.2076509787 + - - 0.2904344971 + - 1.4038144462 + - 0.5064937976 + - - -1.4894903272 + - -1.649872559 + - -0.9055901717 + - - -1.283201037 + - -0.0641373841 + - -1.6723222269 + - - -1.8275410777 + - -0.4896600363 + - 1.3494770229 + - - -2.8065911571 + - 1.587921578 + - -0.6873693228 + - - -3.2266750063 + - 1.4921734238 + - 1.1097324281 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index bbdea4f136..e3e6b4fdbc 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.63788356898529 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3920132479 + - -1.4192561459 + - -0.3145925176 + - - -1.1508506062 + - -0.0390088865 + - 0.2901354896 + - - -2.475965002 + - 0.6744270804 + - 0.5394257818 + - - -0.254590644 + - 0.8281746983 + - -0.5930087547 + - - 1.110325728 + - 0.2399324522 + - -0.9268166242 + - - 2.1955960765 + - -0.0477390764 + - 0.5040772864 + - - -2.0730888191 + - -2.0011338377 + - 0.3084520503 + - - -0.4702611924 + - -1.9948330089 + - -0.4175200539 + - - -1.8431224667 + - -1.3307218689 + - -1.3072025126 + - - -0.6495459983 + - -0.1653587638 + - 1.2553873587 + - - -3.1147827642 + - 0.0981936209 + - 1.2105590673 + - - -3.0192090529 + - 0.8147622191 + - -0.3991820731 + - - -2.3183986507 + - 1.6582646806 + - 0.9850168654 + - - -0.7778875339 + - 1.0197266279 + - -1.5382375883 + - - -0.1109715266 + - 1.7976570824 + - -0.1083150082 + - - 1.0237990526 + - -0.6851377835 + - -1.4947354804 + - - 1.6716596222 + - 0.9376916806 + - -1.5487702075 + - - 1.5308347382 + - -1.0909006171 + - 1.0184507495 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index a98d0ac08d..f17abc04f0 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.15936183986164 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1670815726 + - 1.605319648 + - 0.4194248105 + - - 0.4406924887 + - 0.2783374522 + - 0.590888089 + - - 1.3241965535 + - -1.0672915705 + - -0.2754322726 + - - -1.057620424 + - 0.3605527568 + - 0.256439036 + - - -1.3345907145 + - 0.6442457483 + - -1.216194055 + - - -1.8036239898 + - -0.8886032944 + - 0.7108933721 + - - 1.2070139109 + - 1.9030479754 + - -0.6295224445 + - - 0.6522861227 + - 2.393721708 + - 0.9737971393 + - - 2.1910189618 + - 1.535301588 + - 0.7836003557 + - - 0.5225739622 + - -0.0256260749 + - 1.6385199432 + - - 1.4333713194 + - -0.4472413669 + - -1.4590611925 + - - -1.4336409572 + - 1.2098343637 + - 0.8406148315 + - - -1.014326939 + - -0.1955966208 + - -1.8362199805 + - - -2.4045746809 + - 0.783218616 + - -1.3781561264 + - - -0.8287501438 + - 1.5445680012 + - -1.5678521472 + - - -2.8765081451 + - -0.7788746975 + - 0.5443578189 + - - -1.6452291973 + - -1.0821125549 + - 1.7741565996 + - - -1.462012668 + - -1.7626896735 + - 0.153974049 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index ecf2737ebe..d74c9590b5 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.76466713154713 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9413788724 + - -0.5153730706 + - 0.443306577 + - - 0.7441852979 + - 0.2598427145 + - -0.0508825674 + - - -0.6218713057 + - -0.2320774937 + - 0.4037134263 + - - -1.0671903005 + - -1.3493557243 + - -0.5485505045 + - - -1.6399009892 + - 0.8980670058 + - 0.4384608947 + - - 0.8650623765 + - 1.2156317057 + - -0.7797821074 + - - 2.8233686289 + - -0.255591429 + - -0.1362694812 + - - 1.761331437 + - -1.5905451892 + - 0.4041936842 + - - 2.1121306205 + - -0.2562368575 + - 1.4914856959 + - - -0.5029854823 + - -0.6614241321 + - 1.4041001811 + - - -0.3471402151 + - -2.1678493629 + - -0.5907920121 + - - -2.0235813301 + - -1.7606448126 + - -0.2243064328 + - - -1.191578757 + - -0.9514752077 + - -1.5571405382 + - - -1.7472346045 + - 1.3399214179 + - -0.5517492569 + - - -1.3324616117 + - 1.6900120492 + - 1.1217377187 + - - -2.6119571478 + - 0.5221592882 + - 0.7607103431 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index 1f847dd659..cae8e623c5 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.19773118408723 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.572589757 + - -0.0278115847 + - 0.0002443998 + - - 1.2625202469 + - 0.7438873991 + - -0.0003706331 + - - -1.0149e-06 + - -0.0812326219 + - -5.85692e-05 + - - -1.2625193889 + - 0.7438901089 + - 0.000269006 + - - -2.5725883692 + - -0.0278105397 + - -6.07279e-05 + - - -2.4764e-06 + - -1.4089927916 + - -6.36812e-05 + - - 2.6591208267 + - -0.6643191305 + - -0.8815379026 + - - 3.4192086315 + - 0.6590181659 + - 5.1806e-05 + - - 2.6587592884 + - -0.6634249708 + - 0.882709491 + - - 1.2291196825 + - 1.4108083302 + - 0.8684433691 + - - 1.2293289793 + - 1.4097794525 + - -0.8699854997 + - - -1.229222946 + - 1.4106833711 + - -0.8686477161 + - - -1.2292200429 + - 1.4099083505 + - 0.8697821467 + - - -2.6589383827 + - -0.6634785772 + - -0.8824680445 + - - -2.658936065 + - -0.6642644105 + - 0.8817787394 + - - -3.4192094519 + - 0.6590164077 + - 0.0002614109 + - - 0.9199554064 + - -1.9776512477 + - -0.0002414542 + - - -0.9199584532 + - -1.9776555615 + - 9.48878e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 461a2213b0..5c048f35d2 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.335066917769508 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1225843544 + - 0.0257209877 + - 3.22163e-05 + - - 0.6318236957 + - 0.0252371512 + - -6.83459e-05 + - - -0.025793687 + - -1.0992797029 + - -5.2628e-05 + - - -1.3699015445 + - -0.7631426368 + - 3.54649e-05 + - - -1.4769771835 + - 0.5685109247 + - 3.35636e-05 + - - -0.2567671654 + - 1.1414225355 + - -2.61737e-05 + - - 2.5070682515 + - 0.5422971978 + - -0.8797030674 + - - 2.5069067462 + - 0.5382255936 + - 0.8822315601 + - - 2.4933119385 + - -0.9968238464 + - -0.0022403292 + - - -2.4795866959 + - 0.9622602712 + - 5.10874e-05 + - - -0.0119142821 + - 2.1887902045 + - -8.21369e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index 2c1a5f07f9..add825e52f 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.56444919554462 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4642792909 + - -0.1941909343 + - -2.8924e-06 + - - 0.9743703277 + - -0.0273650237 + - 4.4199e-06 + - - 0.0762778018 + - -1.0510972077 + - 3.5063e-06 + - - -1.5434111741 + - -0.4960050803 + - -1.733e-06 + - - -1.0381082848 + - 1.1368424776 + - -1.0772e-06 + - - 0.3169602164 + - 1.2404036539 + - 1.9652e-06 + - - 2.742269533 + - -1.2473885989 + - 0.0001246731 + - - 2.9108844404 + - 0.2729329389 + - 0.8794691644 + - - 2.9108505372 + - 0.2727082289 + - -0.8796123722 + - - 0.2902753063 + - -2.1083888822 + - 6.5799e-06 + - - -1.7646338305 + - 1.9329101167 + - -6.992e-07 + - - 0.842256687 + - 2.1857496868 + - 4.8522e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index 50e3ad6d77..b9412a7bbf 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.237634935818278 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.4821267307 + - -1.2284112614 + - 0.3002418216 + - - -0.8824227983 + - -1.0091642509 + - -0.3262932009 + - - -1.4343243668 + - 0.3416543397 + - 0.1236054601 + - - -0.3385546941 + - 1.3691165243 + - 0.0657564125 + - - 0.9387543321 + - 1.0332584183 + - -0.082310268 + - - 1.4206582604 + - -0.2383377093 + - -0.1200065628 + - - 0.4050028476 + - -1.1871985697 + - 1.3931753245 + - - 0.9164619334 + - -2.1847664199 + - 0.0157112022 + - - -0.7739513207 + - -1.0261252221 + - -1.4135529773 + - - -1.5486377905 + - -1.8273330052 + - -0.0479567433 + - - -2.2642513145 + - 0.6456510214 + - -0.51811385 + - - -1.8423806368 + - 0.2670181997 + - 1.1367119163 + - - -0.5842816926 + - 2.4218454489 + - 0.1025826554 + - - 1.7332966688 + - 1.7588876011 + - -0.1945063765 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index 876dd98043..a6fcb02300 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {6,S} 10 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.55116272499956 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2122937382 + - -0.1862646856 + - 0.0 + - - 1.0463832848 + - -0.0056896068 + - 0.0 + - - 0.053619757 + - 1.1502014112 + - 0.0 + - - 0.0417392733 + - -0.9643401547 + - 0.0 + - - -0.9524754296 + - 0.0317174201 + - 0.0 + - - -2.2519301479 + - -0.1554716414 + - 0.0 + - - 0.0897159318 + - 1.7686373948 + - -0.894022622 + - - 0.0897159318 + - 1.7686373948 + - 0.894022622 + - - -2.9164437683 + - 0.6950545638 + - 0.0 + - - -2.6688376616 + - -1.152034722 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index 14af90c220..d4733c9b08 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.32547078937225 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4307435062 + - -0.1665889805 + - -2.56236e-05 + - - 0.9427207919 + - -0.0375787237 + - 4.40876e-05 + - - 0.04576767 + - -1.0592281087 + - 3.43547e-05 + - - -1.5520865395 + - -0.4463548212 + - -1.86722e-05 + - - -0.9117529681 + - 1.1442646193 + - -4.8115e-06 + - - 0.3804143231 + - 1.2194599789 + - 2.26708e-05 + - - 2.7353163414 + - -1.2118953621 + - 0.00098856 + - - 2.8529605897 + - 0.3223970841 + - 0.8783540185 + - - 2.8527444222 + - 0.3205812427 + - -0.8795290339 + - - 0.2469934116 + - -2.11762323 + - 4.57306e-05 + - - -1.5624043943 + - 2.0067847127 + - -7.2588e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 351e674320..3f2f32a13e 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.75269963113857 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.2226913741 + - -0.1508237563 + - 0.0 + - - 2.0796656915 + - -0.0439055976 + - 0.0 + - - 0.647573186 + - 0.0456476067 + - 0.0 + - - -0.1780404517 + - -1.038072169 + - 0.0 + - - -1.7961346259 + - -0.5125940523 + - 0.0 + - - -1.250028904 + - 1.117304444 + - 0.0 + - - 0.0337600058 + - 1.273016426 + - 0.0 + - - 0.0987523163 + - -2.0787149326 + - 0.0 + - - -1.9507750913 + - 1.9390253764 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index 009ac3e1e4..9db6dbcad9 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.532199930058805 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1492567652 + - 0.0070917091 + - -0.0064258622 + - - 0.6675963108 + - 0.1089248985 + - -0.000426668 + - - -0.017885514 + - 1.1703896428 + - -0.0256108522 + - - -1.4266386911 + - 0.7657289157 + - 0.0293116135 + - - -1.3912276337 + - -0.7712127438 + - -0.0402575146 + - - 0.013067978 + - -1.0856730105 + - 0.0436247963 + - - 2.4799508135 + - -0.565602671 + - -0.8729348721 + - - 2.582270847 + - 1.0021679861 + - -0.0341631709 + - - 2.4881039941 + - -0.5191605708 + - 0.8861832005 + - - -1.8729815432 + - 1.1324262727 + - 0.9551945466 + - - -1.9777199567 + - 1.2087655281 + - -0.7997234372 + - - -1.7711541623 + - -1.1659419474 + - -0.9827886759 + - - -1.9017357259 + - -1.2631946903 + - 0.7853005915 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index 6b902f9e25..c797591854 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.435702036992442 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0959912043 + - 0.0141399008 + - 6.07949e-05 + - - 0.615276598 + - 0.1109005785 + - -0.0001090644 + - - -0.2545012839 + - 1.1482347389 + - -5.39553e-05 + - - -1.524593283 + - 0.513582435 + - 6.94414e-05 + - - -1.424563217 + - -0.7822188704 + - 3.94399e-05 + - - -0.0638508041 + - -1.0456639621 + - -6.46748e-05 + - - 2.4445630991 + - -0.5275044566 + - -0.8794665851 + - - 2.4448611698 + - -0.5206885488 + - 0.8836618872 + - - 2.534726968 + - 1.0092088597 + - -0.0037994402 + - - -0.0275401105 + - 2.1992562179 + - -9.34454e-05 + - - -2.5069015875 + - 0.9594257982 + - 0.0001356036 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index 244002e7da..50ed06c7f2 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.62696587989349 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1633561962 + - -0.1480308398 + - -2.18723e-05 + - - -0.232650515 + - 0.3978822253 + - -2.85204e-05 + - - -1.2272836619 + - -0.2769435423 + - 5.9295e-06 + - - 1.6971694852 + - 0.2228500526 + - 0.8779056017 + - - 1.6981317855 + - 0.2247741532 + - -0.8765300683 + - - 1.1505321145 + - -1.2353705947 + - -0.0011415726 + - - -0.3117981776 + - 1.5041864142 + - 2.09591e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index 087f0d9d65..cbbaa75622 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.333185012956051 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8314697857 + - -0.0931749342 + - 6.9858e-06 + - - 0.415722244 + - 0.37238931 + - -2.08967e-05 + - - -0.527353436 + - -0.469121319 + - -1.84543e-05 + - - -1.7719870033 + - 0.168816158 + - 1.08309e-05 + - - 2.3577552734 + - 0.2828184373 + - 0.8791388633 + - - 2.3580790471 + - 0.2836177905 + - -0.8785834037 + - - 1.8704017162 + - -1.1805530859 + - -0.0004648127 + - - 0.189847132 + - 1.4389502954 + - -4.0523e-06 + - - -2.3918652684 + - -0.5667997226 + - 3.94031e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index 2b0117c12a..8fbb5b6218 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -101.60600166774623 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3895690603 + - -0.1221765449 + - -0.0001943063 + - - -0.0886160311 + - 0.1256460216 + - -0.000570993 + - - -0.6264273725 + - 1.1997582044 + - 8.17652e-05 + - - 1.9168331797 + - 0.8258487122 + - -0.0183334905 + - - 1.6637012846 + - -0.6885271163 + - 0.8894487011 + - - 1.6608782773 + - -0.7228323045 + - -0.8676619224 + - - -0.7887315822 + - -1.030992069 + - -0.00013228 + - - -1.725859279 + - -0.7854352349 + - 0.0015426256 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 605b1adee5..88436282b4 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.416952218838176 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2833604571 + - -0.610814849 + - -0.0016921747 + - - -3.4987e-06 + - 0.1845486109 + - -6.81906e-05 + - - 2.24882e-05 + - 1.3918699601 + - 1.29587e-05 + - - -1.2833840526 + - -0.610779009 + - 0.0016655549 + - - 2.1353112248 + - 0.0566567975 + - -0.0983428219 + - - 1.3636080623 + - -1.1754973452 + - 0.9298362784 + - - 1.2802703464 + - -1.3375175933 + - -0.8160957821 + - - -1.3628633763 + - -1.1771755614 + - -0.928875847 + - - -2.1354093369 + - 0.0568506119 + - 0.0965396128 + - - -1.2809342607 + - -1.3360051075 + - 0.8174037524 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 9e2cc2a924..6370c21372 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.563597405172972 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3510696016 + - -0.3579670001 + - -2.9528e-05 + - - -0.0830763857 + - 0.1198024537 + - -0.0001157336 + - - -0.3601097225 + - 1.3158420001 + - -2.379e-06 + - - -1.1287692773 + - -0.8657293051 + - 4.611e-06 + - - 2.0192022658 + - 0.4987363182 + - -0.004417468 + - - 1.5453998047 + - -0.9780353579 + - -0.8769022754 + - - 1.5473041627 + - -0.970034517 + - 0.8820686264 + - - -2.1551829283 + - -0.5292029803 + - 0.0003489683 + - - -0.9111891568 + - -1.9248363554 + - -0.000234916 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index 19e59bfc05..ed8d1eb1da 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.19820198157815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3158069044 + - -0.9928961839 + - 7.45157e-05 + - - 0.4694065836 + - 0.2406599847 + - 0.0001738821 + - - 0.8273763156 + - 1.3649175973 + - -4.44606e-05 + - - -1.2854747323 + - -0.1479961468 + - -7.3867e-06 + - - 1.0824446778 + - -1.5881240173 + - -0.8818446864 + - - 2.3646420609 + - -0.7079140732 + - 0.0047286117 + - - 1.0756922572 + - -1.5939509957 + - 0.8761069464 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 282f3ebd3d..bc42df2474 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.8777122582979036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1647236343 + - -0.0982583775 + - 1.8977e-06 + - - -0.2472651951 + - 0.4321836987 + - 3.81e-06 + - - -1.2538437061 + - -0.174105128 + - -8.602e-07 + - - 1.6785343483 + - 0.2895026399 + - -0.8783372227 + - - 1.1688260985 + - -1.189918213 + - 0.0001213027 + - - 1.6786385671 + - 0.2897046704 + - 0.8781885552 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 0bae45cc00..2d21d60c53 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.80516624866419 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 3.3443e-06 + - 0.597758051 + - - -0.0 + - -3.3443e-06 + - -0.597758051 + - - -1.0e-10 + - -7.2204e-06 + - 1.6611893439 + - - 1.0e-10 + - 7.2204e-06 + - -1.6611893439 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index 66c16c53a0..05c9255f3c 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -27,6 +27,150 @@ adjacency_list: | 25 H u0 p0 c0 {10,S} 26 H u0 p0 c0 {10,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.64959454752639 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9238364201 + - 0.6247407366 + - 1.3717405972 + - - 0.4023352875 + - 1.2020758465 + - 0.8653163642 + - - 1.4888792703 + - 0.1244140634 + - 0.9456426131 + - - 1.089911566 + - -1.0774100034 + - 0.0826558573 + - - -0.2378783635 + - -1.649234067 + - 0.5910851003 + - - -1.3285000619 + - -0.5756832378 + - 0.509608987 + - - -1.4890024984 + - -0.1241100439 + - -0.9456358856 + - - -0.1638741242 + - 0.4509370371 + - -1.4577059334 + - - 0.2379656444 + - 1.6492387707 + - -0.5910647534 + - - 0.9239380459 + - -0.6251156669 + - -1.3716965794 + - - -1.7039927857 + - 1.3916772295 + - 1.3340003938 + - - -0.8229032605 + - 0.3170906343 + - 2.4173905 + - - 0.6891369173 + - 2.0583734516 + - 1.4819399916 + - - 1.6267145444 + - -0.191241488 + - 1.9846383079 + - - 2.4451532162 + - 0.5308543106 + - 0.6012113437 + - - 1.8664024684 + - -1.845109178 + - 0.1416448964 + - - -0.5243124398 + - -2.519037047 + - -0.0086168467 + - - -0.1261239052 + - -1.99112226 + - 1.6249201605 + - - -2.2749192923 + - -0.9856599185 + - 0.8730354748 + - - -1.7955272247 + - -0.9703981053 + - -1.568457116 + - - -2.2767572077 + - 0.6325714135 + - -1.0170004169 + - - -0.2806447505 + - 0.7723911304 + - -2.4963408799 + - - -0.524540027 + - 2.4316831607 + - -0.6583316494 + - - 1.1758936214 + - 2.0779071288 + - -0.9581368101 + - - 0.6550040828 + - -1.4794507929 + - -2.0009654113 + - - 1.8717859653 + - -0.2296502818 + - -1.7506101427 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 9984c274d4..5986c74b63 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.76598781760423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.624e-07 + - -1.829e-07 + - 1.3001794078 + - - 3.1791e-06 + - 2.5926e-06 + - 6.7e-09 + - - -2.966e-07 + - -6.324e-07 + - -1.3001793955 + - - 0.9285438195 + - -0.0 + - 1.8566360397 + - - -0.9285518216 + - -4.1375e-06 + - 1.8566255608 + - - -2.205e-07 + - -0.9285510353 + - -1.8566265804 + - - -4.4979e-06 + - 0.9285445086 + - -1.8566351338 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index 9cc50598c7..bc2a9e1002 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.56316095515303 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2184530511 + - 0.0 + - 0.1968885009 + - - 0.0 + - 0.0 + - -0.4463600507 + - - -1.2184530511 + - -1.89e-08 + - 0.1968885009 + - - 1.2733676725 + - 0.0 + - 1.2780953597 + - - 2.1473381663 + - 0.0 + - -0.3542461414 + - - 0.0 + - 0.0 + - -1.5321994746 + - - -2.1473381663 + - 2.619e-07 + - -0.3542461414 + - - -1.2733676725 + - -2.094e-07 + - 1.2780953597 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index 66fb38e7e8..c9d896f4c8 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.08766164244785 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1412772202 + - - -0.8041943049 + - -0.0 + - -0.4944702708 + - - 0.8041943049 + - 0.0 + - -0.4944702708 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index 79b1bb7f38..1ef0e8bd50 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.914599222807134 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7252541279 + - 0.0695045682 + - 0.0 + - - 0.6532017699 + - -0.090956344 + - 0.0 + - - -1.2421913338 + - -0.0989357727 + - 0.9315507448 + - - -1.2421913338 + - -0.0989357727 + - -0.9315507448 + - - 1.1317473038 + - 0.2087684883 + - -0.8343420245 + - - 1.1317473038 + - 0.2087684883 + - 0.8343420245 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index 5fc65453e1..4ec9c64887 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 179.9824993768565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6721138574 + - - 0.0 + - 0.0 + - -0.5977604391 + - - 0.9421579054 + - 0.0 + - 1.2078466247 + - - -0.9421579054 + - -4.59e-08 + - 1.2078466247 + - - -0.8654154089 + - 0.0 + - -1.1320265498 + - - 0.8654154089 + - -6.05e-08 + - -1.1320265498 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index c44998f3b7..dce1b92fbd 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.287746267252155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.49741e-05 + - 3.0676e-05 + - -0.1128768872 + - - 0.1717456763 + - -0.9245787457 + - 0.2633179809 + - - 0.7150671173 + - 0.6108431531 + - 0.2633953695 + - - -0.8867079749 + - 0.3135208607 + - 0.2634248597 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index e4a14f1b5e..f6e6d026c7 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 151.4941491994467 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 9.1337e-06 + - -4.07975e-05 + - 3.42847e-05 + - - 0.7696641706 + - -0.6748829163 + - -0.0120518323 + - - 0.3256316032 + - 0.8811242048 + - 0.4064760534 + - - -0.3242986519 + - 0.1649800647 + - -0.956651205 + - - -0.7710610579 + - -0.3709357707 + - 0.5619869908 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index b34b54952c..98a5a8f153 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.21254852948946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.325210123 + - 2.48282e-05 + - 0.0744606366 + - - -0.9300634138 + - 6.4431e-06 + - 0.010298761 + - - -0.2199976225 + - -1.2003380108 + - 0.0065834819 + - - 1.1649945108 + - -1.1952748123 + - -0.0038491878 + - - 1.8702735899 + - -7.7246e-06 + - -0.0093539474 + - - 1.1650048175 + - 1.1952673482 + - -0.003843332 + - - -0.219985687 + - 1.2003455381 + - 0.0065967961 + - - -2.7651358413 + - 0.8338916945 + - -0.2803669448 + - - -2.765129928 + - -0.8340428729 + - -0.2799015799 + - - -0.7611967391 + - -2.1395654582 + - 0.0167252217 + - - 1.6979223806 + - -2.137851114 + - -0.0077725493 + - - 2.9518896234 + - -1.25757e-05 + - -0.0175469951 + - - 1.6979424614 + - 2.1378382954 + - -0.0077452158 + - - -0.761178266 + - 2.1395755433 + - 0.0167881768 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 53b42e5328..f0f9ee0cff 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.916742174461525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.745085574 + - -0.3279475169 + - 0.0003857131 + - - 1.7513132051 + - 0.6774248241 + - -0.0003604182 + - - 0.4505041413 + - 0.2761522751 + - -0.0002138113 + - - 0.0414341758 + - -1.0516073324 + - -0.000229136 + - - -1.3193416135 + - -1.3450552264 + - -5.62966e-05 + - - -2.265960291 + - -0.3371699061 + - 0.0001530983 + - - -1.8441899267 + - 0.9891786987 + - 0.0001553142 + - - -0.4981621755 + - 1.2976283013 + - -3.85994e-05 + - - 3.699657414 + - 0.1909552967 + - 0.0004770431 + - - 2.6757992119 + - -0.9565666442 + - 0.8922382841 + - - 2.6764376067 + - -0.957375659 + - -0.8909427748 + - - 0.7602800967 + - -1.8577649664 + - -0.0003872943 + - - -1.6328349551 + - -2.3814865533 + - -7.89965e-05 + - - -3.320790151 + - -0.5768744027 + - 0.0003214469 + - - -2.5729362295 + - 1.7896792862 + - 0.0003348748 + - - -0.1523379413 + - 2.3229592901 + - -1.69304e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index 0269c4326f..6a2f7aab47 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.318257565470674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1435451957 + - - -0.7974709983 + - -0.0 + - -0.5024081849 + - - 0.7974709983 + - 0.0 + - -0.5024081849 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index e58cd9fa13..9ad5f0b926 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.077653133331913 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2043967139 + - 0.2432026821 + - 0.0 + - - 1.3237828975 + - 1.320728374 + - 0.0 + - - -0.0410373964 + - 1.0977547723 + - 0.0 + - - -0.5268398654 + - -0.2073409718 + - 0.0 + - - 0.3542268568 + - -1.2814747954 + - 0.0 + - - 1.7232168717 + - -1.0575988431 + - 0.0 + - - -1.9860041061 + - -0.4648366271 + - 0.0 + - - -2.8311541888 + - 0.3935029343 + - 0.0 + - - 3.2721838253 + - 0.422083728 + - 0.0 + - - 1.7088450719 + - 2.3320769045 + - 0.0 + - - -0.7484063599 + - 1.9167368255 + - 0.0 + - - -0.0370479938 + - -2.2927677022 + - 0.0 + - - 2.4119187454 + - -1.8919670666 + - 0.0 + - - -2.2687116103 + - -1.5367937094 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index a7c76a0f99..74d2b9e91a 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.93687516555973 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1064983175 + - -1.3840764259 + - -0.0002512383 + - - -1.1451514841 + - -0.7842096748 + - -0.0001692298 + - - -1.2516380517 + - 0.5995946759 + - -0.0001016588 + - - -0.106075863 + - 1.3834257734 + - -0.0001163736 + - - 1.1455739639 + - 0.7835589097 + - -0.0001984241 + - - 1.2520605777 + - -0.6002452013 + - -0.0002659351 + - - 0.189398676 + - -2.46360599 + - -0.0003035641 + - - -2.0381395669 + - -1.3960832211 + - -0.0001579315 + - - -2.2276772117 + - 1.067876463 + - -3.79547e-05 + - - -0.188977309 + - 2.462955344 + - -6.40404e-05 + - - 2.0385622319 + - 1.395432237 + - -0.0002098268 + - - 2.2280990853 + - -1.0685281768 + - -0.0003295402 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index 727e5a137c..d5a9dbc987 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.01956130796655 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2727269911 + - -0.0830858969 + - -7.23133e-05 + - - 0.50562284 + - -0.0001116833 + - 1.45376e-05 + - - -0.1915962198 + - 1.2030984746 + - -2.77485e-05 + - - -1.5780294136 + - 1.2007131565 + - -1.60466e-05 + - - -2.2804775725 + - 0.0046572811 + - -6.3522e-06 + - - -1.5829233938 + - -1.1947159712 + - 1.46363e-05 + - - -0.1972332827 + - -1.2012704902 + - 4.55798e-05 + - - 2.4891305189 + - 1.2376563281 + - 0.0009897552 + - - 0.3461606456 + - 2.142830126 + - -8.47642e-05 + - - -2.1107108994 + - 2.1430693308 + - -3.34832e-05 + - - -3.3623949075 + - 0.0071698401 + - -1.08207e-05 + - - -2.1194529319 + - -2.1347894892 + - 3.43144e-05 + - - 0.3414579719 + - -2.1407863902 + - 0.0001143729 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 5f673fe629..28c9a9ffd7 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -16,6 +16,90 @@ adjacency_list: | 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.4099387654056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8267925952 + - -0.0005433905 + - 0.0010043358 + - - 1.126500002 + - 1.204596866 + - 0.0008124843 + - - -0.2511967141 + - 1.2108128034 + - 0.0006842787 + - - -0.9869657491 + - -0.0003294527 + - 0.0007444536 + - - -0.2513732874 + - -1.2115808947 + - 0.0009400581 + - - 1.1263218294 + - -1.2055801801 + - 0.0010672313 + - - -2.3877413727 + - -0.0002624826 + - 0.0006143087 + - - 2.9088391262 + - -0.0006243028 + - 0.001104017 + - - 1.6685115931 + - 2.1417560871 + - 0.0007624156 + - - -0.7924749255 + - 2.1492139398 + - 0.000533887 + - - -0.7927996986 + - -2.1498965469 + - 0.0009901314 + - - 1.6681857974 + - -2.1428247638 + - 0.0012167172 + - - -2.9431764325 + - -0.9272206071 + - 0.0006570269 + - - -2.9431451734 + - 0.9267134763 + - 0.0004695179 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 1ab3f7f94f..39a9e0e86b 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.116208902859924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.869538852 + - -1.64311e-05 + - 2.5363e-06 + - - 1.1328657269 + - 1.1917855197 + - 2.053e-07 + - - -0.2423827743 + - 1.2063951492 + - -2.6868e-06 + - - -1.0349240267 + - 2.3309e-05 + - -1.4172e-06 + - - -0.2424011499 + - -1.2063610685 + - -2.6865e-06 + - - 1.1328426844 + - -1.1918077941 + - 2.037e-07 + - - -2.4150684769 + - -5.1539e-06 + - 1.0869e-06 + - - 2.9525606116 + - -2.70786e-05 + - 5.1223e-06 + - - 1.6614119748 + - 2.1429057346 + - 6.644e-07 + - - -0.764909059 + - 2.1592243619 + - -4.2896e-06 + - - -0.7649616793 + - -2.1591706644 + - -4.4676e-06 + - - 1.6613548745 + - -2.1429475202 + - 6.539e-07 + - - -2.9741862561 + - 0.9287730278 + - 9.21e-06 + - - -2.9740954798 + - -0.9288390433 + - 9.6555e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index 36c5ddf068..cd50d11382 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.783493569865556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.321775784 + - -0.7404700639 + - 0.0 + - - 0.3155869124 + - -1.0372e-06 + - -1.1300790012 + - - -0.3217706212 + - 0.7404729343 + - 0.0 + - - 0.3155869124 + - -1.0372e-06 + - 1.1300790012 + - - -1.1515043965 + - -1.4246035724 + - 0.0 + - - 1.4010307468 + - -6.3239e-06 + - -1.2138525401 + - - -0.2124125732 + - 1.1884e-06 + - -2.0768513308 + - - -1.151496422 + - 1.4246094067 + - 0.0 + - - 1.4010307468 + - -6.3239e-06 + - 1.2138525401 + - - -0.2124125732 + - 1.1884e-06 + - 2.0768513308 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index 7f8aa80c18..ff384ddbcf 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.53351962359851 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9866897153 + - 0.2166459128 + - 0.8438442579 + - - -1.5144001505 + - -0.1474951114 + - -0.5580213976 + - - -0.151646205 + - -0.8292433863 + - -0.5512953806 + - - 0.9564934638 + - 0.1166801551 + - -0.1216646788 + - - 1.9916469241 + - -0.4609815698 + - 0.5474613142 + - - 0.9384865519 + - 1.304661557 + - -0.3741412243 + - - -1.2898228023 + - 0.9083472264 + - 1.3194855992 + - - -2.9644792433 + - 0.698189138 + - 0.8181476762 + - - -2.0694447062 + - -0.6716839066 + - 1.4750916827 + - - -1.4462716667 + - 0.7511448134 + - -1.1708166133 + - - -2.2378527394 + - -0.812938486 + - -1.0353973362 + - - -0.1644762549 + - -1.7131930185 + - 0.0929729428 + - - 0.1076422719 + - -1.1715576692 + - -1.5573208135 + - - 2.013105059 + - -1.4435915736 + - 0.7449345037 + - - 2.7796348402 + - 0.1113365873 + - 0.7966261479 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index f7197bf212..14e23cb375 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -93.28686280966326 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.19e-08 + - 1.8e-09 + - 1.6e-09 + - - -8.2e-09 + - -7.0e-10 + - 1.1583612371 + - - -8.2e-09 + - -7.0e-10 + - -1.1583612383 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 86044794d5..bee39e66fb 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.085256390636353 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.9456e-06 + - 0.0 + - 1.5477499352 + - - -3.17097e-05 + - 0.0 + - 1.41e-08 + - - 5.9456e-06 + - 0.0 + - -1.5477499405 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index 27a1782347..1748d8dec7 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 C u0 p1 c-1 {2,T} 2 O u0 p1 c+1 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.531371586048344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.642439562 + - - 0.0 + - 0.0 + - -0.4818296715 + isotopes: + - 12 + - 16 + symbols: + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index c5c441ab1a..6cae295491 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -145.18774051859276 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086126738 + - -0.0 + - 0.6771937554 + - - 0.0 + - 0.0 + - -0.0991542633 + - - 0.0 + - 0.0 + - -1.3004492162 + - - -1.086126738 + - 0.0 + - 0.6771937554 + - - 1.8470236196 + - -0.0 + - 0.0817136218 + - - -1.8470236196 + - 0.0 + - 0.0817136218 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index ee2a4c4610..7ceb5b2fe6 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.708933960128775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.4e-09 + - -1.6769167162 + - - 0.0 + - -1.49e-08 + - -0.5257349885 + - - 0.0 + - 2.4e-09 + - 1.0356089788 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 54944f134f..27e8091e6b 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.68313336156121 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5622927484 + - - 0.0 + - 0.0 + - -1.0621085248 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index f2dfd9f1d3..f03a067bf8 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.645822084369907 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5002397687 + - - 0.0 + - 0.0 + - -1.0630095085 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 86031161ec..c711d8a152 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.011536515507984 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3949116087 + - -0.0 + - 0.1799906798 + - - 0.0 + - 0.0 + - -0.764959103 + - - -1.3949116087 + - 0.0 + - 0.1799906798 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index 4486e171e9..d66cd5a79c 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.783573130193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 6.84e-08 + - -2.15332e-05 + - 1.8107265552 + - - -3.51e-08 + - 8.99441e-05 + - 0.6149468496 + - - 6.0e-10 + - -1.63184e-05 + - -1.0251420719 + - - -2.101e-07 + - -0.0001330519 + - 2.8733747944 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index 8470f2a02b..a461e3aad8 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.820771935069397 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2668120981 + - -0.0038379933 + - 7.42466e-05 + - - 1.5735160414 + - 1.19796298 + - 3.51527e-05 + - - 0.1865081457 + - 1.2082302858 + - -4.17133e-05 + - - -0.4942528507 + - 0.0021701918 + - -7.76064e-05 + - - 0.1812711562 + - -1.2068285873 + - -4.23828e-05 + - - 1.568300193 + - -1.2026192372 + - 3.42245e-05 + - - -2.2337820036 + - 0.0058557515 + - -0.0001622425 + - - 3.3488189883 + - -0.0061956132 + - 0.0001367427 + - - 2.1125029686 + - 2.1363555048 + - 6.59694e-05 + - - -0.3653477336 + - 2.137498558 + - -7.09971e-05 + - - -0.3745955276 + - -2.1337011167 + - -7.21465e-05 + - - 2.1031852515 + - -2.1433582048 + - 6.40521e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index e75cfc5001..a2129ff596 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.96966356567542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3230764104 + - -0.0601127549 + - 0.0 + - - -1.0238363263 + - 0.5202092348 + - -0.0 + - - -1.7877010458 + - -0.3924696305 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 842e37fd68..79a51ac84e 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.715171818883437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.59955331 + - -0.3555850321 + - 3.1365e-06 + - - 0.477633466 + - 0.6572447006 + - 3.5395e-06 + - - -1.1248875305 + - -0.1511768975 + - 4.36e-08 + - - 2.5602066307 + - 0.1632436729 + - -0.0005045688 + - - 1.549713741 + - -0.9904246328 + - 0.8836975314 + - - 1.5491218371 + - -0.9910277271 + - -0.8832239414 + - - 0.5004629098 + - 1.2891426876 + - 0.8839741768 + - - 0.5004622444 + - 1.2891152461 + - -0.8839839945 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index 77e72dfdf1..6c64e95b90 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.085044345766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001031249 + - -0.0007485688 + - 0.4590745316 + - - 1.6584356545 + - -0.2547437245 + - -0.0843574687 + - - -1.0503071738 + - -1.3076461783 + - -0.0841943646 + - - -0.6085560383 + - 1.5626397071 + - -0.0841440781 + - - 0.0010809841 + - 0.0002447397 + - 1.5413833034 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index daa9f81667..194cf7e41b 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.423693762060726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0224038825 + - -0.0557697815 + - -0.0 + - - -0.7025344419 + - 0.4470017332 + - 0.0 + - - -1.6457074189 + - -0.2167405142 + - -0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index 14ab8f0fef..40801c4b13 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.83445998616037 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1247767926 + - 9.0653e-06 + - 7.187e-06 + - - 0.6563712109 + - 1.1218e-05 + - -5.1386e-06 + - - -1.4698413586 + - -0.5156188403 + - -0.8901017492 + - - -1.4696501443 + - -0.5133817104 + - 0.8914224997 + - - -1.4701583268 + - 1.0287554538 + - -0.0012765167 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index 1e35033326..8f44c7d258 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.05925155097739 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1097509256 + - -0.0003277862 + - 0.0 + - - 0.5814008327 + - 2.65173e-05 + - 0.0 + - - -1.6126530631 + - 0.0007579607 + - 0.9509743351 + - - -1.6126530631 + - 0.0007579607 + - -0.9509743351 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 273e9f5857..7d78ea0a24 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.91012421477836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1709385492 + - 0.1763143411 + - -0.0 + - - -0.5031634975 + - -0.0109430036 + - 0.0 + - - 1.528148162 + - -0.8718549847 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index 2a1b0a4aca..fe152e9b9c 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.9817515180986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6565274857 + - -0.3810700097 + - -0.0662056951 + - - 0.5475642659 + - 0.809779638 + - 0.4256186799 + - - -0.5475685844 + - 0.8097667466 + - -0.4256233518 + - - -1.6565254535 + - -0.3810694654 + - 0.0662078936 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index c5c0c6bd75..b85d5ad8d3 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -172.0350934336315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.347395845 + - 1.15715e-05 + - 6.60933e-05 + - - 0.8087942708 + - 1.1690164487 + - 0.4273626978 + - - 0.8080996402 + - -0.2143234785 + - -1.2262799169 + - - 0.8087422732 + - -0.9547886815 + - 0.7985166065 + - - -1.406770631 + - 4.65866e-05 + - 0.0001887619 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index 4d7ea422bd..c11bb1d149 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.910652397921535 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -9.503e-07 + - -1.2609440864 + - - 0.0 + - 2.2661e-06 + - -0.0385877697 + - - 0.0 + - -8.681e-07 + - 1.1322669029 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 12cfec23f3..5b074747d6 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.702624416512627 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1124777254 + - 0.1094862136 + - -0.0 + - - -0.1821628158 + - 0.0072068279 + - 0.0 + - - -1.332131963 + - -0.021491239 + - 0.0 + - - 1.5180788334 + - -0.7686920032 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index e73c87c982..a127ae47a2 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.4766846548741637 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -5.36797e-05 + - 1.1131323106 + - - 0.0 + - 0.0001692986 + - -0.1525259784 + - - -0.0 + - -7.60963e-05 + - -1.3004335606 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index 69e736a637..bed687c1d0 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u0 p1 c-1 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.504644590326663 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6290567936 + - - 0.0 + - 0.0 + - -0.5391915374 + isotopes: + - 12 + - 14 + symbols: + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 416d45273c..306ff599c6 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.901888700345992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -7.83649e-05 + - 0.9759566357 + - - 0.0 + - 0.0005376626 + - -0.6575117499 + - - -0.0 + - -0.0002705391 + - -1.8065989011 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index ffa1acb5f7..fed218f8a5 100644 --- a/input/reference_sets/main/Cyanogen.yml +++ b/input/reference_sets/main/Cyanogen.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,T} {4,S} 4 C u0 p0 c0 {2,T} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.23422660263289 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.7576e-06 + - 3.2685e-06 + - 1.8417372894 + - - -6.9985e-06 + - -3.4812e-05 + - 0.6942834234 + - - -2.3504e-06 + - 6.46982e-05 + - -0.6942834314 + - - 3.2557e-06 + - -2.88852e-05 + - -1.8417372825 + isotopes: + - 14 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - N LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 176c190493..5f014d4298 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.412248758560388 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0761767707 + - 0.0 + - -0.1334618025 + - - 0.0 + - -1.0761767707 + - 0.1334618025 + - - -1.0761767707 + - -0.0 + - -0.1334618025 + - - -0.0 + - 1.0761767707 + - 0.1334618025 + - - 1.3840137051 + - -5.29574e-05 + - -1.1799675428 + - - 1.9666520023 + - 0.0001592317 + - 0.493570737 + - - 0.0001592317 + - -1.9666520023 + - -0.493570737 + - - -5.29574e-05 + - -1.3840137051 + - 1.1799675428 + - - -1.9666520023 + - -0.0001592317 + - 0.493570737 + - - -1.3840137051 + - 5.29574e-05 + - -1.1799675428 + - - 5.29574e-05 + - 1.3840137051 + - 1.1799675428 + - - -0.0001592317 + - 1.9666520023 + - -0.493570737 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 5a8420b37a..33d194c499 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.763970870898135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6981813664 + - -0.7814783156 + - -3.3649e-06 + - - -0.698287178 + - 0.7814066309 + - 3.3928e-06 + - - 0.8115286641 + - 0.6660271438 + - -4.8296e-06 + - - 0.8115581604 + - -0.6659552255 + - 3.6966e-06 + - - -1.1388180128 + - -1.2383574703 + - -0.8872135606 + - - -1.1388361028 + - -1.2383738204 + - 0.8871892372 + - - -1.138988344 + - 1.238278617 + - -0.8871813028 + - - -1.138965818 + - 1.2382604377 + - 0.8872088759 + - - 1.5978822796 + - 1.4090713072 + - -9.397e-06 + - - 1.5980163165 + - -1.4088804726 + - 1.27783e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index 0cf305d715..6c5346d143 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.098699317930201 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.879362786 + - 0.1057832682 + - 0.0988535657 + - - -0.5253435033 + - 0.0014318452 + - -0.3961462935 + - - 0.4685792315 + - -1.0793164881 + - 0.1040490265 + - - 1.5797342965 + - -0.0097409648 + - 0.0263301608 + - - 0.4763539334 + - 1.0705570025 + - 0.0733667081 + - - -2.4680806811 + - -0.6320206584 + - -0.2671860844 + - - -1.8971627556 + - 0.0376619735 + - 1.1101133338 + - - -0.5624495452 + - -0.0134682774 + - -1.488084835 + - - 0.580237167 + - -1.9934243221 + - -0.4789671571 + - - 0.2471627159 + - -1.3410652582 + - 1.1417058253 + - - 2.3319435163 + - -0.0010832275 + - 0.8124667075 + - - 2.0822024741 + - -0.0249495522 + - -0.9410634471 + - - 0.256250228 + - 1.3606158385 + - 1.1036839698 + - - 0.5894926344 + - 1.9696622374 + - -0.5302408842 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index cb99339dc5..347bdb584f 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.91419754978207 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1391609193 + - -1.4475566302 + - 0.2323100406 + - - -1.3240022295 + - -0.6032122479 + - -0.2323626353 + - - -1.1844430557 + - 0.8442912708 + - 0.2324673754 + - - 0.1391658168 + - 1.4475565756 + - -0.2323088512 + - - 1.3240007201 + - 0.6032084098 + - 0.2323728234 + - - 1.1844416399 + - -0.844287815 + - -0.2324789559 + - - -0.1438875702 + - -1.4987868773 + - 1.3273115591 + - - -0.2369625666 + - -2.4733941244 + - -0.1304206757 + - - -1.3722520469 + - -0.6253459273 + - -1.3272911989 + - - -2.260951627 + - -1.0309611566 + - 0.1316068241 + - - -2.0231436437 + - 1.4426015119 + - -0.1310760684 + - - -1.2270309329 + - 0.8742939006 + - 1.3274057636 + - - 0.2369642214 + - 2.473393229 + - 0.1304251653 + - - 0.1439060216 + - 1.4987892182 + - -1.3273101635 + - - 2.2609566082 + - 1.0309623871 + - -0.1315736417 + - - 1.372230687 + - 0.6253246184 + - 1.3273026957 + - - 2.0231484831 + - -1.4426041556 + - 0.1310396988 + - - 1.2270105317 + - -0.8742700021 + - -1.3274187405 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index bcdedd8b0b..085fa56531 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.863801025103946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2719149433 + - -8.6211e-06 + - 0.3651858679 + - - -1.1461820962 + - -9.1438e-06 + - -0.0737254463 + - - -0.3881351934 + - 1.2775098826 + - -0.3621341646 + - - 1.0003086079 + - 1.2564469904 + - 0.2880112674 + - - 1.7739410991 + - 2.81789e-05 + - -0.099067696 + - - 1.0003625677 + - -1.2564339548 + - 0.2879745459 + - - -0.3881129061 + - -1.2775298753 + - -0.3620957354 + - - -0.2716640488 + - 1.3508614584 + - -1.4497957124 + - - -0.9895187131 + - 2.1215406602 + - -0.0280437532 + - - 0.8865490241 + - 1.2886356707 + - 1.3762837991 + - - 1.5528725559 + - 2.153450203 + - 0.0035305691 + - - 1.951209728 + - 5.24189e-05 + - -1.1805069615 + - - 2.7543723552 + - 3.28721e-05 + - 0.3812984415 + - - 0.8866616369 + - -1.2886938616 + - 1.3762504841 + - - 1.5529361194 + - -2.1534048032 + - 0.0034106541 + - - -0.2717130324 + - -1.3509347092 + - -1.4497616026 + - - -0.9894785517 + - -2.1215434079 + - -0.0279294884 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index c8209aed44..5533b9494e 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.69723122260596 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0060379196 + - -1.2119604518 + - -1.0584e-06 + - - -1.1718328072 + - -0.2854427956 + - 1.7667e-06 + - - -0.7388055864 + - 0.9817820124 + - -4.279e-07 + - - 0.7290505117 + - 0.9891226986 + - -4.694e-07 + - - 1.174712455 + - -0.2737241745 + - 1.9953e-06 + - - 0.0093683896 + - -1.8690422617 + - -0.8763867882 + - - 0.0093679662 + - -1.8690587182 + - 0.8763718236 + - - -2.2003111635 + - -0.6148177953 + - 3.5325e-06 + - - -1.3593256359 + - 1.866672966 + - -1.1227e-06 + - - 1.339766844 + - 1.8806379615 + - -1.758e-06 + - - 2.2061586439 + - -0.593055887 + - 3.4752e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 62a5c7ca0e..f4f36bb7f5 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {1,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.002071163085109 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.609183135 + - -1.503e-05 + - 0.7532339507 + - - -0.8748406108 + - 0.0004782277 + - -0.5147200125 + - - 0.0839844344 + - 1.1890192734 + - -0.5369072157 + - - 1.2390506906 + - 0.7732292198 + - 0.3905205134 + - - 1.2376974003 + - -0.7743407786 + - 0.390998126 + - - 0.0834946771 + - -1.1884191275 + - -0.538093366 + - - -2.2062984652 + - 0.8153209484 + - 0.8216960229 + - - -2.2064452289 + - -0.8153088332 + - 0.8209751548 + - - -1.5363172054 + - 0.0010672391 + - -1.3900750859 + - - 0.4427059137 + - 1.3336819568 + - -1.5590236891 + - - -0.3987004882 + - 2.1178326128 + - -0.2261417229 + - - 1.0680631533 + - 1.1495098827 + - 1.3979996489 + - - 2.1895772233 + - 1.1843104031 + - 0.0497683315 + - - 2.1881111585 + - -1.1874776733 + - 0.0524345274 + - - 1.0638629829 + - -1.149582802 + - 1.3983781933 + - - 0.4431141455 + - -1.3314242494 + - -1.5601401045 + - - -0.3997107931 + - -2.117625165 + - -0.2292972028 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index f63e5c972f..359325c4bb 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.848033591495696 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8870679272 + - -0.9438520308 + - 0.0579840349 + - - -0.6534860252 + - -1.1138252431 + - 0.0852551229 + - - -1.2299646729 + - 0.278027623 + - -0.2184475902 + - - -0.1457458405 + - 1.236767193 + - 0.2710829919 + - - 1.1395053614 + - 0.5538951675 + - -0.1964816425 + - - 1.3551618741 + - -1.5655826365 + - -0.7051524849 + - - 1.3181113269 + - -1.2436271492 + - 1.0143064034 + - - -0.9780353793 + - -1.4430476147 + - 1.0739111576 + - - -1.0002882324 + - -1.8639681711 + - -0.6253576685 + - - -2.2006345092 + - 0.4448589549 + - 0.2492924122 + - - -1.3611306157 + - 0.4047206928 + - -1.2969246963 + - - -0.2587713566 + - 2.2512911307 + - -0.1128270786 + - - -0.1641478913 + - 1.2907627979 + - 1.3642354487 + - - 2.0327945062 + - 0.9224837484 + - 0.308463724 + - - 1.2726797775 + - 0.7360319889 + - -1.2663047194 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index abd1ecc55b..a063389f4e 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.477225125453193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1255901038 + - 0.0001479324 + - -0.0332423289 + - - -0.3493933434 + - 0.0008137765 + - -0.3848493847 + - - 0.4334843443 + - 1.1933198947 + - 0.1584022939 + - - 1.9012893551 + - 0.7766104419 + - -0.0198607922 + - - 1.9021378523 + - -0.7761819675 + - -0.0148552359 + - - 0.4330303267 + - -1.1942225234 + - 0.1539136245 + - - -2.0071489961 + - -0.0028202914 + - 1.3034329094 + - - -0.299142481 + - 0.003203658 + - -1.4783583551 + - - 0.1794731691 + - 2.1275802424 + - -0.3409730326 + - - 0.1934271508 + - 1.3121434517 + - 1.21911546 + - - 2.2861906678 + - 1.151154536 + - -0.9693459391 + - - 2.5362349543 + - 1.1915915363 + - 0.7622305876 + - - 2.2973449998 + - -1.1569129891 + - -0.9575237186 + - - 2.5297694877 + - -1.1846012032 + - 0.7765589174 + - - 0.181657714 + - -2.1254305369 + - -0.3524251835 + - - 0.1883437835 + - -1.3203130552 + - 1.2126625825 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index aaad40ca25..3c5fb14b9d 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.769129700683676 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.03425e-05 + - -1.2171449087 + - -0.1466656332 + - - -1.2260680478 + - -0.3195514936 + - 0.1112355061 + - - -0.6631362893 + - 1.0698797183 + - -0.0499279815 + - - 0.6632089178 + - 1.0698470731 + - -0.0499089495 + - - 1.2260465713 + - -0.3196304754 + - 0.1112287721 + - - -4.6554e-05 + - -1.5287145432 + - -1.1927114744 + - - -7.30386e-05 + - -2.1199494538 + - 0.4630256534 + - - -1.6219669691 + - -0.4518658635 + - 1.1239956968 + - - -2.0483816821 + - -0.5286941844 + - -0.57508067 + - - -1.2830517921 + - 1.9548573815 + - -0.1119437584 + - - 1.283166165 + - 1.954794251 + - -0.1119130249 + - - 2.048321768 + - -0.528830533 + - -0.5751160149 + - - 1.6219672457 + - -0.4519965362 + - 1.1239733082 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index cad912dabe..91ef83b14b 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 125.44543263231103 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8296465428 + - 0.1683157762 + - 0.0 + - - -0.7675977936 + - 0.3400542363 + - 0.0 + - - -0.2699870409 + - -0.8286138306 + - 0.0 + - - 1.3654187607 + - 0.3924572597 + - 0.9170275705 + - - 1.3654187607 + - 0.3924572597 + - -0.9170275705 + - - -1.4832065533 + - 1.13654727 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 7f9be50e08..529e91aa0a 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 116.57258331744598 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4171719428 + - 0.0128627341 + - 0.6535765581 + - - -0.4171719428 + - 0.0128627341 + - -0.6535765581 + - - 0.8722055105 + - -0.1366405563 + - 0.0 + - - -0.9802950103 + - 0.0689285977 + - 1.5674523497 + - - -0.9802950103 + - 0.0689285977 + - -1.5674523497 + - - 1.7334164362 + - 0.5276310777 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 1078ef8a31..62cce18397 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.932248711195996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8283072177 + - -0.2559218077 + - 0.0 + - - -0.1925340479 + - 0.8452002736 + - 0.0 + - - -0.6358119105 + - -0.5893307691 + - 0.0 + - - 1.3869857034 + - -0.4283988471 + - 0.9090861531 + - - 1.3869857034 + - -0.4283988471 + - -0.9090861531 + - - -0.3223410976 + - 1.4152999292 + - 0.9090878793 + - - -0.3223410976 + - 1.4152999292 + - -0.9090878793 + - - -1.0645283008 + - -0.9867443867 + - 0.9091148118 + - - -1.0645283008 + - -0.9867443867 + - -0.9091148118 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 2325a472c8..a9f0be0f2c 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.04726625276276 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2325326757 + - 0.2383035839 + - 0.0 + - - -1.1462899277 + - -0.1355113882 + - 0.0 + - - 0.2215255404 + - -0.5874486937 + - 0.0 + - - 1.2505875178 + - 0.2292332406 + - 0.7462457879 + - - 1.2505875178 + - 0.2292332406 + - -0.7462457879 + - - 0.3347617544 + - -1.6622060485 + - 0.0 + - - 2.021378101 + - -0.3230300809 + - 1.2632279236 + - - 0.8958736643 + - 1.11355308 + - 1.2546005582 + - - 0.8958736643 + - 1.11355308 + - -1.2546005582 + - - 2.021378101 + - -0.3230300809 + - -1.2632279236 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index 11feaa182a..9e412ab57f 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.88054761128733 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8609825738 + - -1.88e-07 + - 0.0 + - - -0.4993370112 + - 6.186e-07 + - -0.6427291078 + - - -0.4993370112 + - 6.186e-07 + - 0.6427291078 + - - 1.4541080796 + - 0.9116933011 + - 0.0 + - - 1.4541058414 + - -0.9116952523 + - 0.0 + - - -1.0410348135 + - -2.8447e-06 + - -1.5702050332 + - - -1.0410348135 + - -2.8447e-06 + - 1.5702050332 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index 2b01a08ba4..e52607df9f 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 118.24425226963717 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6600636417 + - 0.0 + - 0.3203985317 + - - 0.0 + - 0.0 + - -0.9270541691 + - - -0.6600636417 + - 2.27e-08 + - 0.3203985317 + - - 1.5928110351 + - 0.0 + - 0.8587709284 + - - -1.5928110351 + - -7.44e-08 + - 0.8587709284 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 01e3596395..d4627a45b1 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u1 p1 c0 {1,D} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.47762753228111 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6543840186 + - -0.0546400275 + - 0.0 + - - -0.4926506083 + - 0.1526472891 + - -0.0 + - - -1.1321338724 + - -0.6860508313 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 8a2911294b..4d6ba24961 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 247.59072686601152 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.366e-06 + - 0.6474876662 + - - -0.0 + - -1.71117e-05 + - -0.4368902749 + - - 0.0 + - 6.12203e-05 + - -1.4741817388 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index 7441dac12a..a30233a801 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.09583452431516075 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9941836232 + - - 0.0 + - 0.0 + - -0.9941836232 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index c3d0b46e3c..9bdee0e67f 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.49988020266416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2375525358 + - 0.0001556778 + - 5.0536e-06 + - - 0.5976206489 + - 6.44662e-05 + - 5.2063e-06 + - - -0.5976540379 + - -6.323e-06 + - 5.4654e-06 + - - -2.2375859595 + - -9.77178e-05 + - 5.8488e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index c547305da5..e87c1334f1 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.166615479207334 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7667745606 + - - -1.4694777045 + - 0.0 + - -0.2162909099 + - - 1.4694777045 + - -3.01e-08 + - -0.2162909099 + - - 0.0 + - -0.8945552606 + - 1.3766205687 + - - 9.28e-08 + - 0.8945552606 + - 1.3766205687 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 6564eaa036..50785b461f 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,S} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.55680729778757 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0690889929 + - -0.6791471966 + - 0.0 + - - -0.006727143 + - 0.1705884237 + - -1.4616322758 + - - -0.006727143 + - 0.1705884237 + - 1.4616322758 + - - -0.1858110859 + - -1.7251233893 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 0df289aa30..494891e328 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.14488271149838 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.8420659728 + - - -1.3928761744 + - -0.0 + - -0.1485999807 + - - 1.3928761744 + - 0.0 + - -0.1485999807 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index edfbc72062..a65dbdaf05 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.40432447816665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.6797728126 + - 0.1040311075 + - -0.0514877046 + - - 1.3497277785 + - 0.7873004999 + - 0.2205635732 + - - 2.823e-07 + - -0.2353821535 + - -0.410921347 + - - -4.1707e-06 + - -1.4828718632 + - 0.4019923782 + - - -1.3497269937 + - 0.7873074768 + - 0.2205537745 + - - -2.6797705326 + - 0.104030317 + - -0.0514837397 + - - 2.8529744513 + - -0.0091601737 + - -1.1225645574 + - - 2.6941201695 + - -0.8850883958 + - 0.4049498777 + - - 3.4991488031 + - 0.6886373415 + - 0.3659872689 + - - 1.1747617009 + - 0.9137372803 + - 1.2911633798 + - - 1.2766584071 + - 1.7584024668 + - -0.2745632351 + - - -1.2766593981 + - 1.7584004641 + - -0.2745908557 + - - -1.1747595977 + - 0.9137643572 + - 1.291150945 + - - -2.694117298 + - -0.8850770287 + - 0.4049800021 + - - -3.4991486996 + - 0.6886467545 + - 0.3659725168 + - - -2.8529680777 + - -0.0091901111 + - -1.122558236 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index 33a21a2e9c..0ac0935008 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.95743143826251 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -5.87792e-05 + - 1.3084436277 + - -0.3752313951 + - - 1.25673e-05 + - 0.0056720559 + - 0.2311024447 + - - -1.2044347584 + - -0.6625411435 + - -0.2501645796 + - - -2.4638129588 + - -0.0384131539 + - 0.3177834952 + - - 1.2044707492 + - -0.6624364128 + - -0.2502854253 + - - 2.4638280132 + - -0.0384225598 + - 0.3178335504 + - - -4.39332e-05 + - 1.9080464174 + - 0.3772240988 + - - -1.1252720994 + - -1.7036644407 + - 0.0694020133 + - - -1.2298706155 + - -0.649608582 + - -1.3494693121 + - - -3.3440074888 + - -0.5873115057 + - -0.0185796809 + - - -2.5640678805 + - 0.9949362769 + - -0.0115314887 + - - -2.4407092055 + - -0.0567179481 + - 1.4082522205 + - - 1.1253197976 + - -1.7036404217 + - 0.0690221088 + - - 1.2299148077 + - -0.6492311355 + - -1.3495845654 + - - 3.3440716602 + - -0.5869587172 + - -0.0189925585 + - - 2.5638363215 + - 0.9951354337 + - -0.0109052815 + - - 2.4409046277 + - -0.0573591699 + - 1.4082942496 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 4d1df09241..31a326bfa1 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.49818362318755754 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6906682906 + - - 0.0 + - 0.0 + - -0.6906682906 + isotopes: + - 19 + - 19 + symbols: + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 80acd35bef..499cba07b6 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -120.08305998923483 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.3350837244 + - - 0.0 + - 1.0777559524 + - -1.1198104443 + - - 7.2e-09 + - -1.0777559524 + - -1.1198104443 + - - -1.4555904335 + - 0.0 + - 0.651973007 + - - 1.4555904335 + - -1.986e-07 + - 0.651973007 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index adc18770c9..c668cdb89e 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.13426374072171 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4289667344 + - -0.1196461551 + - 0.4738050094 + - - 0.5048410806 + - 0.3809935519 + - -0.5330323139 + - - -0.5048410806 + - -0.3809935519 + - -0.5330323139 + - - -1.4289667344 + - 0.1196461551 + - 0.4738050094 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index db8af9e94d..022c7d9612 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.591056055141244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5968364728 + - - -1.0289551187 + - -0.0 + - -0.1989454909 + - - 1.0289551187 + - 0.0 + - -0.1989454909 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 8edf55bed5..a706a51f38 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -145.63566468496026 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1433546678 + - -3.322e-07 + - -0.0 + - - -0.6313260792 + - 1.0621701987 + - -0.0 + - - -0.6313314482 + - -1.0621671324 + - 0.0 + - - 1.3129737176 + - -3.2005e-06 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 35339a59d5..3b823be086 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.249705426497194 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1877153745 + - 0.1749820436 + - -0.0546073098 + - - 0.9929767883 + - 0.1860723538 + - 0.0211174499 + - - 0.1135221898 + - 1.4136732177 + - 0.1912978418 + - - -1.2809311542 + - 1.0542210231 + - -0.2942368653 + - - -1.561927942 + - -0.3680439549 + - 0.1906747741 + - - -0.0147551795 + - -1.2873949691 + - -0.0436503124 + - - 0.1098106282 + - 1.6492620525 + - 1.2604703303 + - - 0.5724044904 + - 2.2498144393 + - -0.3329741583 + - - -2.0382202907 + - 1.747440841 + - 0.0720198898 + - - -1.3057599907 + - 1.0725520141 + - -1.3854623768 + - - -2.3522729063 + - -0.85212064 + - -0.3784049596 + - - -1.8334413466 + - -0.3840213875 + - 1.2464955479 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 93cc0327d7..12aaf69de4 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.806514243164337 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3498021994 + - -0.278940515 + - 0.025786031 + - - 1.1647410449 + - -0.0830582601 + - 0.0102766945 + - - 0.1401055428 + - -1.1946340361 + - -0.196711672 + - - -1.4846236803 + - -0.4958319436 + - 0.168036454 + - - -0.9261747122 + - 1.171888756 + - -0.3049362035 + - - 0.5088153783 + - 1.2754892829 + - 0.1869458625 + - - 0.2111051138 + - -1.5371395529 + - -1.2317371129 + - - 0.3674312923 + - -2.0332415268 + - 0.4574979129 + - - -0.9857147 + - 1.2887546903 + - -1.3876994674 + - - -1.5903721275 + - 1.8979313739 + - 0.1572959543 + - - 0.5274126711 + - 1.4950253688 + - 1.2581910523 + - - 1.1007755171 + - 2.0353904081 + - -0.3218679398 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 7a95ff488f..cb1cfeaef3 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 H u0 p0 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.47236174775511974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.370931658 + - - 0.0 + - 0.0 + - -0.370931658 + isotopes: + - 1 + - 1 + symbols: + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index 49252a42bd..6451e28fce 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.46125459912598 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7817025849 + - -0.5704662138 + - 0.2363904747 + - - -0.9668013318 + - 0.1688782986 + - -0.6564843394 + - - 2.014e-06 + - 0.9350844152 + - -3.781e-07 + - - 0.9668002646 + - 0.168876859 + - 0.6564865016 + - - 1.7817018891 + - -0.570467764 + - -0.2363920428 + - - -2.5357574306 + - -1.0745747422 + - -0.3630145478 + - - -2.2755903713 + - 0.0956816476 + - 0.9522718885 + - - -1.2010393743 + - -1.3114926693 + - 0.7899425879 + - - -0.4578735805 + - 1.5569215081 + - 0.7758209425 + - - 0.4578865987 + - 1.556911092 + - -0.7758236942 + - - 1.2010113507 + - -1.3114128548 + - -0.7900240814 + - - 2.2756780317 + - 0.0956950116 + - -0.9521997558 + - - 2.5356854041 + - -1.074672878 + - 0.3630210399 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 73c2e44cbc..d5d4090e97 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.531234650083869 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8067545033 + - -0.8040430241 + - 0.37758167 + - - 0.8958936689 + - 0.5002278871 + - -0.483701498 + - - -0.8958874907 + - 0.500208379 + - 0.4837123755 + - - -1.8067626081 + - -0.8040224939 + - -0.3775990024 + - - 2.7955191369 + - -0.8440743976 + - -0.0805363366 + - - 1.3196663289 + - -1.7686734993 + - 0.2518827714 + - - 1.9057628145 + - -0.5665937906 + - 1.4340481878 + - - -1.9057465731 + - -0.5665612638 + - -1.4340641578 + - - -1.3197123078 + - -1.7686700914 + - -0.2518987515 + - - -2.7955396215 + - -0.8440141066 + - 0.0804982402 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 11bad05734..af502e6bd7 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.29032332314509 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.561967745 + - 1.6888404151 + - -0.2291146087 + - - 0.0198749203 + - 0.4977923801 + - 0.3701707561 + - - 0.7414872203 + - -0.7878752881 + - -0.3330018471 + - - 2.1220561982 + - -0.927942446 + - 0.0289664028 + - - -1.3850286888 + - 0.2578499543 + - -0.3746807616 + - - -2.1334854018 + - -0.8786342352 + - 0.0822167194 + - - 2.4405753639 + - -1.8928361688 + - -0.3541555374 + - - 2.714211765 + - -0.1333951245 + - -0.4230519172 + - - 2.2470108274 + - -0.9104718378 + - 1.1145906106 + - - -2.1154767787 + - -0.9458082194 + - 1.1722148567 + - - -3.1540517807 + - -0.7216737533 + - -0.2536551647 + - - -1.7291031111 + - -1.7915535422 + - -0.3513959402 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index 8837b2ab94..9505b29f7f 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.00807178820139 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1648399778 + - -0.1963291348 + - 8.82e-08 + - - 3.92e-08 + - 0.5932172011 + - 1.658e-06 + - - -1.1648400562 + - -0.196329102 + - 2.3e-07 + - - 1.2130694207 + - -0.8357967336 + - 0.8898891369 + - - 2.0191584334 + - 0.4770980208 + - -0.0002839333 + - - 1.2127997654 + - -0.836195296 + - -0.8896163876 + - - -1.2128438819 + - -0.8361457992 + - 0.8896500682 + - - -1.2130249632 + - -0.8358462889 + - -0.8898555059 + - - -2.0191586184 + - 0.4770979087 + - 0.0002014485 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index b3627e254d..66c9388ebc 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {7,S} 13 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -165.47422555875457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.91525774 + - -1.1513792274 + - -0.0347843747 + - - -0.9249819763 + - -0.4335781454 + - -0.801984357 + - - 5.2947e-06 + - 0.5583465489 + - -1.245e-07 + - - -0.763280381 + - 1.2377564501 + - 0.9844502949 + - - 0.7633106559 + - 1.2377308347 + - -0.9844530962 + - - 0.9249551053 + - -0.4335960471 + - 0.8019778947 + - - 1.9152445241 + - -1.1513961389 + - 0.0347914381 + - - -2.4434515616 + - -1.7662317115 + - -0.7559728256 + - - -2.5927464847 + - -0.4490824232 + - 0.4436924346 + - - -1.429229435 + - -1.776362164 + - 0.7134201153 + - - 2.592746051 + - -0.4490959627 + - -0.4436617357 + - - 2.4434193258 + - -1.7662571351 + - 0.75598617 + - - 1.4292294537 + - -1.7763679266 + - -0.7134304374 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index cf4239069b..c8a1b5ab4d 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.278608098375049 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3665266809 + - -0.5118550718 + - -3.4273e-06 + - - -3.34e-08 + - 0.6607762168 + - -2.4457e-06 + - - -1.3665266741 + - -0.5118550288 + - -4.7681e-06 + - - 1.342794231 + - -1.1392705378 + - 0.8906079107 + - - 2.2908139625 + - 0.0628686348 + - 0.0004745026 + - - 1.3433527425 + - -1.1386771699 + - -0.8910461939 + - - -1.3434875571 + - -1.1385230611 + - -0.8911597494 + - - -2.2908141959 + - 0.0628677794 + - 0.0007177393 + - - -1.3426586898 + - -1.1394245101 + - 0.8904940941 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index 9ba50d1b08..36b345064f 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.083182644574606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3389227885 + - -0.7958086759 + - 0.1817811689 + - - -9.6864e-06 + - 0.2316583122 + - -0.4403485895 + - - -8.73335e-05 + - 1.4670823696 + - 0.3837136467 + - - 1.3390102333 + - -0.7956735169 + - 0.1817838424 + - - -2.2688096307 + - -0.2854189559 + - -0.0598268917 + - - -1.3137815543 + - -1.770373577 + - -0.3054517883 + - - -1.2363510088 + - -0.8915951329 + - 1.262510951 + - - 1.2364533246 + - -0.8914611372 + - 1.2625154984 + - - 1.313966553 + - -1.7702482733 + - -0.3054376947 + - - 2.2688512977 + - -0.2852017195 + - -0.0598318843 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index de1d7e82a5..07ed636db4 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.9193517555463013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2062871683 + - -0.2236113867 + - 0.0201415408 + - - 3.678e-07 + - 0.5671221547 + - -0.1484960502 + - - -1.2062862461 + - -0.2236122579 + - 0.0201415628 + - - 2.0839867187 + - 0.4182630543 + - -0.0495585481 + - - 1.2464265781 + - -0.7678049169 + - 0.976064861 + - - 1.2697315837 + - -0.9612949682 + - -0.7822465919 + - - 2.1952e-06 + - 1.3351451938 + - 0.5092506405 + - - -1.2698698062 + - -0.9611221318 + - -0.7823958418 + - - -1.2463115367 + - -0.7680058455 + - 0.9759558008 + - - -2.0839738406 + - 0.4183063989 + - -0.0492965906 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index 967139e5a2..35455a0f56 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p1 c0 {1,D} {4,S} 4 N u0 p1 c0 {2,D} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.639306253627744 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6662469432 + - -0.1024431763 + - 0.0337055878 + - - 0.5312424355 + - -0.0246328553 + - -0.1148088199 + - - 0.3380517243 + - 0.0907318637 + - -1.9470706107 + - - 1.4162228077 + - 0.0495853245 + - -2.3368879394 + isotopes: + - 16 + - 14 + - 14 + - 16 + symbols: + - O + - N + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index d8f08c7c0b..c57edceed7 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 N u0 p0 c+1 {1,S} {2,S} {4,D} 7 N u0 p0 c+1 {1,S} {3,S} {5,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.0167873253374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1213546653 + - -0.9789211101 + - 0.733589161 + - - 1.2162480436 + - 0.0160538987 + - 0.0986491089 + - - 2.1273759881 + - 0.5468304736 + - -0.4349737908 + - - 0.0010243956 + - 0.8315921845 + - -0.0041305651 + - - -1.2162957891 + - 0.0172598223 + - -0.0989140083 + - - -1.126073394 + - -0.9778441305 + - -0.7341848608 + - - -2.1236398777 + - 0.5491930766 + - 0.4399318427 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index b5e00c0e44..8b959eaecf 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 N u0 p0 c+1 {1,S} {3,D} {6,S} 6 N u0 p0 c+1 {2,S} {4,D} {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.901486396073811 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3127608414 + - -1.0880721679 + - 0.0 + - - 0.8549272279 + - 0.0008706665 + - 0.0 + - - 1.3103984456 + - 1.0908043638 + - 0.0 + - - -0.8547008155 + - -0.0009821621 + - 0.0 + - - -1.3101699475 + - -1.0909160089 + - 0.0 + - - -1.3125336038 + - 1.0879603244 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index 327e9c56e0..1f8663709b 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,D} {5,S} 5 N u0 p1 c0 {3,D} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.351814491432613 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5695749504 + - -1.2202544315 + - 0.0 + - - -0.6015885268 + - -0.0273240615 + - 0.0 + - - 0.9921910594 + - 0.7204268002 + - 0.0 + - - 1.7473649258 + - -0.1231020162 + - 0.0 + - - -1.5195671914 + - 0.7368915513 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index 44b9a63dc3..dddcf54a7d 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 N u0 p1 c0 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.14297025603003588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5446495561 + - - 0.0 + - 0.0 + - -0.5446495561 + isotopes: + - 14 + - 14 + symbols: + - N + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index 7fd3a7e164..9bab3199d0 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p3 c-1 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.733726083466063 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6837088229 + - 0.1182848894 + - -0.0 + - - -0.8004109657 + - -0.0170472311 + - 0.0 + - - 0.9336171421 + - -0.8099012663 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index abdb6cfe55..5bd1dbfb35 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.228326232837721 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5935271057 + - 0.1246549104 + - -0.0 + - - -0.7135491823 + - -0.0273071381 + - -0.0 + - - 0.9601766126 + - -0.7787821783 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index b57be6ec38..925345fa1f 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.7915587712991978 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7322483708 + - -3.77563e-05 + - 0.0 + - - -0.4370869929 + - 0.7383586533 + - 0.0 + - - -0.4371656089 + - -0.738315986 + - 0.0 + - - 1.3002652792 + - -5.74595e-05 + - -0.9273244625 + - - 1.3002652792 + - -5.74595e-05 + - 0.9273244625 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index c1c28b50cc..bda6a2a233 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.09388563881975164 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5985634757 + - - 0.0 + - 0.0 + - -0.5985634757 + isotopes: + - 16 + - 16 + symbols: + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index c73b0ade2d..f7eaeb06ad 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.358329297095537 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1689216208 + - -0.1948345624 + - 0.0 + - - -0.0081574712 + - 0.4649594805 + - -0.0 + - - -1.0548633896 + - -0.2059764792 + - 0.0 + - - -0.9822006131 + - -1.2878714868 + - 0.0 + - - -1.9747322464 + - 0.3627310179 + - -0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index fe58d50da4..e2bf8d1f12 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.327705977398425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2713448285 + - -0.1650143531 + - 0.0 + - - -0.4965411868 + - 0.4420402379 + - -0.0 + - - -1.5496072832 + - -0.5540517697 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index f68665c81e..1548ecd1d0 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 S u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.005971055781973 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9410184307 + - - 0.0 + - 0.0 + - -0.9410184307 + isotopes: + - 32 + - 32 + symbols: + - S + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index 76774b3ba0..c481275324 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.330973679107515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7618184927 + - 5.4733e-06 + - 1.90321e-05 + - - 0.7618185082 + - -5.2972e-06 + - -1.90041e-05 + - - -1.1583083924 + - 0.0432126439 + - -1.0150849208 + - - -1.1584713443 + - -0.9008158131 + - 0.4700418466 + - - -1.1584091334 + - 0.857634319 + - 0.5448544668 + - - 1.1584723686 + - 0.9006915262 + - -0.4702794688 + - - 1.1584080295 + - -0.8577781862 + - -0.5446283722 + - - 1.158308379 + - -0.0429455461 + - 1.0150962805 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 1c178e6798..51a347d9e3 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.921695288608543 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.145153312 + - -0.2290607125 + - -2.56166e-05 + - - 0.6341363902 + - 0.4311915931 + - 9.7265e-06 + - - 0.385129012 + - 1.7306794387 + - 3.94539e-05 + - - -0.6341311441 + - -0.4311905956 + - 9.6912e-06 + - - -0.3851388744 + - -1.7306816053 + - 3.92463e-05 + - - -2.1451480173 + - 0.229062083 + - -2.55908e-05 + - - 1.1490449972 + - 2.3839709293 + - 3.27592e-05 + - - -0.581166034 + - 2.0369184588 + - 4.25606e-05 + - - 0.5811466041 + - -2.0369491468 + - 4.35202e-05 + - - -1.1490727226 + - -2.3839529879 + - 3.30716e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index e53c1fd002..5b3e841b34 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.542217005062746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6302330856 + - -0.349677839 + - -0.0531933421 + - - 0.4914288279 + - 0.6449842747 + - 0.0903788739 + - - -1.1569589469 + - -0.1000888523 + - -0.0791272631 + - - 1.5784981831 + - -0.862384625 + - -1.013250785 + - - 1.5883548003 + - -1.1047650145 + - 0.7329451839 + - - 2.5940295587 + - 0.1584442382 + - 0.0190470855 + - - 0.531515532 + - 1.395142678 + - -0.7000941256 + - - 0.545688384 + - 1.1771032919 + - 1.0390344533 + - - -1.0567147895 + - -0.9339575461 + - 0.9652412056 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 683d493aae..77d3b21953 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.10432876660339 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2179978232 + - -0.2226390037 + - -2.686e-06 + - - -0.0814557941 + - 0.5480229782 + - 5.8864e-06 + - - -1.1485922342 + - -0.3952140833 + - 7.7864e-06 + - - 1.2825518289 + - -0.8572387543 + - 0.8838356219 + - - 1.282295146 + - -0.8575751274 + - -0.8836180677 + - - 2.0670387049 + - 0.4617682755 + - -0.000256659 + - - -0.1394291808 + - 1.1909137817 + - 0.8852738017 + - - -0.1394322368 + - 1.1909209668 + - -0.8852564723 + - - -1.9835385636 + - 0.0806196767 + - -5.97185e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 2b6269cc22..b07ab1e983 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.643291471079557 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1937524318 + - -0.2075912415 + - 0.0 + - - 0.0390200961 + - 0.4413335287 + - 0.0 + - - -1.2019676735 + - -0.1132319923 + - 0.0 + - - 1.2441806427 + - -1.2901860258 + - 0.0 + - - 2.1199429493 + - 0.345777628 + - 0.0 + - - -0.0242137354 + - 1.5218486678 + - 0.0 + - - -1.1208036352 + - -1.0740380554 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index 24cce32ac6..c10ca1f378 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.18573487776002 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1752267163 + - -0.2059046348 + - -1.937e-07 + - - -0.2113003312 + - 0.4869782474 + - 1.1655e-06 + - - -1.2428279213 + - -0.3620233531 + - -1.0141e-06 + - - 1.2613756989 + - -0.8457398926 + - 0.8840535765 + - - 1.261224207 + - -0.8459676549 + - -0.8839027099 + - - 2.0033079765 + - 0.5193953552 + - -0.000162375 + - - -0.1834234588 + - 1.1910216712 + - 0.8854155279 + - - -0.1834193639 + - 1.1910356704 + - -0.8854017379 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index 87cbaa4f39..83940cbf59 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.009301585066001 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1826721286 + - -0.1954070024 + - 8.61e-08 + - - -0.1773440859 + - 0.4787754644 + - -9.833e-07 + - - -1.2499597668 + - -0.3639080302 + - -2.9131e-06 + - - 1.2943711427 + - -0.8234192322 + - 0.8835939676 + - - 1.2941666284 + - -0.8237941003 + - -0.8833530718 + - - 1.9817933632 + - 0.5476151756 + - -0.0002508531 + - - -0.3013022599 + - 1.1553521897 + - -0.864656667 + - - -0.3013189963 + - 1.1552994359 + - 0.8646953125 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index d2ffd54e9e..ff0dc485aa 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.414524858971063 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4883377593 + - -1.0286224261 + - -0.1157693236 + - - 1.7780429486 + - -0.1330499436 + - -0.0179458677 + - - 0.8484582479 + - 1.0105948616 + - 0.1157198881 + - - -0.4330895363 + - 0.7209052916 + - -0.3592885917 + - - -1.1113188117 + - -0.2615111839 + - 0.4196141823 + - - -2.4851653246 + - -0.4604608055 + - -0.1715574405 + - - 1.2376892514 + - 1.8406832886 + - -0.4717552291 + - - 0.8348142142 + - 1.310126464 + - 1.170730384 + - - -0.5405752548 + - -1.1965574503 + - 0.4089860283 + - - -1.174357186 + - 0.0845798383 + - 1.4592527126 + - - -3.0341902854 + - -1.2071269237 + - 0.4022257369 + - - -2.408664146 + - -0.8041868139 + - -1.2026501526 + - - -3.0484669789 + - 0.4721586745 + - -0.1570800547 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index efb97f0660..0b56498037 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.940911468492835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0307238593 + - -0.5874177918 + - -2.1791e-05 + - - 1.3513973947 + - 0.5547501743 + - -1.41857e-05 + - - 0.0111555635 + - 0.7238959884 + - 5.85589e-05 + - - -0.7775835792 + - -0.4592153952 + - 4.46706e-05 + - - -2.2304262467 + - -0.0491302778 + - -4.78799e-05 + - - 3.1094672022 + - -0.5446358978 + - -0.0001074678 + - - 1.5634001339 + - -1.5606589545 + - 6.04341e-05 + - - 1.8504976406 + - 1.5157596468 + - -8.48975e-05 + - - -0.5332129362 + - -1.0554936706 + - -0.8853318103 + - - -0.5333065028 + - -1.0554655904 + - 0.8854666894 + - - -2.4613129405 + - 0.5442630416 + - 0.8841930956 + - - -2.4611169066 + - 0.5444465165 + - -0.884217517 + - - -2.8683287673 + - -0.9333032564 + - -0.0002118818 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index 6d1eb2b7f7..d6a698ba6d 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -103.9803348602286 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1347231523 + - -0.8756549902 + - -8.1136e-06 + - - 1.0316661001 + - 0.1434792673 + - -0.0001828413 + - - -0.1761977158 + - -0.4469538643 + - 0.0002270548 + - - -1.3036665862 + - 0.4484792436 + - 0.0007872741 + - - -2.5530803819 + - -0.3972167884 + - -0.000536793 + - - 1.1830862021 + - 1.3371752545 + - -0.0004114014 + - - 2.0486313255 + - -1.5110387206 + - 0.8809402801 + - - 3.0941985581 + - -0.3684872053 + - -0.0033635696 + - - 2.0447992939 + - -1.5160782173 + - -0.8768699834 + - - -1.2421638885 + - 1.0904753287 + - -0.8784146355 + - - -1.2427541237 + - 1.0885200082 + - 0.8814657568 + - - -2.5914907863 + - -1.0340581758 + - 0.8829640204 + - - -3.4331633094 + - 0.2462400098 + - 2.3974e-05 + - - -2.5910186649 + - -1.0318645433 + - -0.8856282273 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 371cb76c2d..744a5ab2b9 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -120.66348104789505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8154073481 + - -0.0294845556 + - -0.4741094458 + - - 1.5974497442 + - 0.8246756476 + - -0.217470522 + - - 0.8354233308 + - 0.2738179108 + - 0.8950735924 + - - -0.4992486754 + - -0.5292109409 + - 0.5746645551 + - - -0.2997433763 + - -1.3519017262 + - -0.6027160253 + - - -1.3280937782 + - 0.7865016604 + - 0.0568496127 + - - -2.5961673027 + - 0.4679763817 + - -0.5303688204 + - - 3.4242422536 + - -0.1130251009 + - 0.425863023 + - - 2.518077141 + - -1.0267845713 + - -0.7944499882 + - - 3.42210813 + - 0.4234682278 + - -1.2598315534 + - - 0.9562276551 + - 0.8859115596 + - -1.0950154836 + - - 1.8599872884 + - 1.8335836149 + - 0.0949781388 + - - -2.460731739 + - -0.1043289606 + - -1.4469690224 + - - -3.0738042585 + - 1.4186001387 + - -0.7490179476 + - - -3.2189558131 + - -0.096397456 + - 0.1678452422 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index 38ae23513a..d8591ac64d 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.729641042516334 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4490329835 + - -0.2120902314 + - 0.7039671881 + - - -1.5019571883 + - -0.8455722249 + - -0.305553331 + - - -0.6354689954 + - 0.1629401388 + - -1.0519500906 + - - 0.4653074255 + - 1.1647134538 + - -0.0178049184 + - - 1.4539759313 + - -0.1149627291 + - 0.7958368401 + - - 2.2370828641 + - -1.0074486356 + - -0.1534556568 + - - -1.8984974371 + - 0.3339079988 + - 1.4700455595 + - - -3.0614079893 + - -0.9686560194 + - 1.1953665211 + - - -3.120090093 + - 0.4964315879 + - 0.213584036 + - - -2.0756979982 + - -1.4046761788 + - -1.0505631802 + - - -0.8633496578 + - -1.5807135001 + - 0.1919151132 + - - -0.0478846417 + - -0.3330906707 + - -1.8250942563 + - - -1.2657319044 + - 0.8990277172 + - -1.5560720404 + - - 2.1316194289 + - 0.4466806943 + - 1.4400871417 + - - 0.8147677522 + - -0.706852885 + - 1.4529850514 + - - 2.8678173479 + - -1.699753771 + - 0.4074131836 + - - 1.5725132612 + - -1.6034289308 + - -0.7800861692 + - - 2.8734253543 + - -0.4114892115 + - -0.807771966 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index 8042ce2ebd..6776e7fe11 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -9,6 +9,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.159327663381344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.69136801 + - 0.0002671358 + - -0.0021344628 + - - 0.7909627042 + - 4.424e-06 + - -0.0162429431 + - - -1.1018398216 + - -0.8759110152 + - -0.5069422397 + - - -1.1014254411 + - 0.8927532757 + - -0.477301776 + - - -1.0878929565 + - -0.0176806527 + - 1.0227712829 + - - 1.3461972151 + - -0.9248376857 + - 0.0357647816 + - - 1.3473928389 + - 0.9240467193 + - 0.0359723869 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index 90f403317a..ea54b12ef6 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.765217313783005 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3055194275 + - 0.0075333942 + - -0.2385289215 + - - 1.6164615977 + - 1.2027256107 + - -0.0903539751 + - - 0.2584182224 + - 1.1921938767 + - 0.1925436007 + - - -0.4333398108 + - -0.0071463837 + - 0.3336670584 + - - 0.2690998692 + - -1.1988871502 + - 0.183475421 + - - 1.6272945034 + - -1.1948161358 + - -0.0997970291 + - - -1.9176632106 + - -0.0138135439 + - 0.5921749765 + - - -2.7243341699 + - 0.0101429276 + - -0.7069061589 + - - 3.3656691518 + - 0.0131346924 + - -0.4571066727 + - - 2.1387473963 + - 2.1456289706 + - -0.19237171 + - - -0.2748941507 + - 2.1291342867 + - 0.3108544497 + - - -0.255392696 + - -2.1415307863 + - 0.2950577381 + - - 2.1581045652 + - -2.1321595154 + - -0.2091100226 + - - -2.1818664462 + - -0.9019743692 + - 1.1703702581 + - - -2.1837367399 + - 0.8512357901 + - 1.2038742238 + - - -2.4891341976 + - -0.8589866299 + - -1.3232872576 + - - -2.4896805855 + - 0.9018251146 + - -1.2901897555 + - - -3.7965548708 + - 0.0060968727 + - -0.5057410833 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 92f0d9d266..45fcf076ee 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.193018326805138 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4332704117 + - -0.3491516832 + - 0.0781432452 + - - 1.3109193532 + - 0.6296839501 + - -0.2455415293 + - - -0.0096642472 + - 0.2164950613 + - 0.3695425233 + - - -0.6976536387 + - -1.0703613404 + - -0.1460365819 + - - -2.055972543 + - -0.3484069175 + - -0.008649641 + - - -1.2910171739 + - 0.9930545135 + - -0.0074002819 + - - 3.3740193264 + - -0.0512048879 + - -0.385998067 + - - 2.1886559386 + - -1.3520900432 + - -0.2782840408 + - - 2.5971920237 + - -0.4126779127 + - 1.1561660528 + - - 1.5781636886 + - 1.632728492 + - 0.1019294799 + - - 1.1843224997 + - 0.7016295612 + - -1.3313193093 + - - 0.0861729886 + - 0.1676691622 + - 1.4593325812 + - - -0.5495193504 + - -1.9951311582 + - 0.4104881098 + - - -0.4442696087 + - -1.2453186886 + - -1.1948999211 + - - -2.5145894 + - -0.5457924143 + - 0.9607851677 + - - -2.7998909895 + - -0.5106624285 + - -0.7870567009 + - - -1.207621267 + - 1.4033181963 + - -1.0164501075 + - - -1.6319288229 + - 1.7796506184 + - 0.664960349 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index 970df570df..1a4cb970f4 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.8804770554407 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4337748675 + - -0.5689463503 + - -0.189386208 + - - 0.7296855011 + - 0.5682505199 + - 0.2714698389 + - - -0.6794731348 + - 0.6012837846 + - -0.2693410165 + - - -1.3286679701 + - -0.5707638916 + - 0.2197334596 + - - 0.8760835145 + - -1.3328830074 + - -0.0014709845 + - - 1.2784728967 + - 1.4462452463 + - -0.0696626777 + - - 0.6939521263 + - 0.5886893383 + - 1.367115167 + - - -0.6508962093 + - 0.5991278357 + - -1.3633360028 + - - -1.1919687493 + - 1.5060002939 + - 0.074679535 + - - -2.1477729558 + - -0.7067035984 + - -0.2628759837 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 2b5fa4d58d..438e5de0f5 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.409643562733942 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6611885672 + - -3.70562e-05 + - -2.942e-07 + - - -0.6612091649 + - 6.9685e-06 + - -1.558e-06 + - - 1.2285691771 + - 0.9222315681 + - 2.696e-07 + - - 1.2285074693 + - -0.9223436794 + - 3.15e-07 + - - -1.2285284462 + - 0.9223133792 + - -2.1144e-06 + - - -1.2285894549 + - -0.9222618795 + - -2.1597e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index 18284516f4..7990459e93 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.512984912419017 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4566816205 + - -0.55721054 + - -0.2378641541 + - - 0.7220187695 + - 0.5878878419 + - 0.2856307093 + - - -0.6787614009 + - 0.6016838034 + - -0.2988580451 + - - -1.4086680564 + - -0.5922430049 + - 0.1344081004 + - - 2.3416550197 + - -0.6749474385 + - 0.2375676106 + - - 0.9055134845 + - -1.3936738663 + - -0.0811777742 + - - 1.237817083 + - 1.506875187 + - -0.0019009384 + - - 0.6404762575 + - 0.5939765515 + - 1.384075191 + - - -0.5971844656 + - 0.5698676515 + - -1.3868249282 + - - -1.1777565366 + - 1.5397044132 + - -0.02656238 + - - -1.7043215675 + - -0.4992364357 + - 1.0990017897 + - - -2.2418384353 + - -0.7338211192 + - -0.4206221802 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index ed6a9b0e90..1eec50e333 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.39614546029337 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8385305108 + - 0.1462125936 + - -1.4848e-06 + - - -0.6128109178 + - -0.0253179394 + - 5.3562e-06 + - - 1.6891031 + - -0.5176296134 + - 5.50131e-05 + - - -0.9596936486 + - -0.5757807033 + - -0.8835642333 + - - -1.123504696 + - 0.9404184531 + - -0.001997899 + - - -0.9602223135 + - -0.5723760615 + - 0.885483891 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index 09cf239083..452cc1e2e3 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.68039984231488 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.929652233 + - 5.357e-07 + - -0.0362123409 + - - 0.5008331565 + - 4.195e-07 + - -0.0235073132 + - - 0.5568567009 + - -1.24597e-05 + - 1.091699997 + - - 1.0080278444 + - -0.9101051383 + - -0.3666999612 + - - 1.0080299139 + - 0.9101118668 + - -0.3666821116 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 187e98bc1a..073d725a35 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {4,D} 4 O u0 p2 c0 {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.600482413832193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2527743045 + - -0.118555733 + - -0.0 + - - 0.0071312074 + - 0.0194558112 + - 0.0 + - - -1.2121321701 + - 0.0142070554 + - 0.0 + - - 2.1376242891 + - 0.4809430877 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index 5002235eb0..15124c23f2 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.133914692446385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.341e-07 + - 1.0176e-05 + - 1.2865480939 + - - 4.52e-08 + - -2.99339e-05 + - 0.0958185941 + - - 2.77e-08 + - 1.06908e-05 + - -1.1824789093 + - - 8.839e-07 + - 2.23298e-05 + - 2.348110056 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index 0f7ba7336a..ee4ff87024 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.559442508967038 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8239588795 + - 2.786e-06 + - 0.0 + - - 1.1285148646 + - 1.2012836915 + - 0.0 + - - -0.2589880512 + - 1.2109129864 + - 0.0 + - - -0.9216314357 + - -2.1989e-06 + - 0.0 + - - -0.2589854051 + - -1.2109154257 + - 0.0 + - - 1.128517746 + - -1.2012817308 + - 0.0 + - - -2.270677204 + - -3.55e-08 + - 0.0 + - - 2.9057635912 + - 3.6366e-06 + - 0.0 + - - 1.6674434771 + - 2.1396541668 + - 0.0 + - - -0.8264484929 + - 2.1313698765 + - 0.0 + - - -0.8264360389 + - -2.1313786607 + - 0.0 + - - 1.6674527115 + - -2.1396493507 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index ea2623dcd9..b24bda3b73 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.413820413151187 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1686754738 + - -0.1720594637 + - 0.0 + - - -0.2293151158 + - 0.5096459993 + - -0.0 + - - -1.0854447922 + - -0.3160791027 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index ef841fa8a6..413941c9fa 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.79034280288673 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1893143134 + - -0.2231781463 + - 1.073e-07 + - - -0.1054203043 + - 0.5477485097 + - 1.387e-07 + - - -1.1829119402 + - -0.3397906554 + - -3.56e-08 + - - 2.0319664702 + - 0.4700412254 + - -1.1298e-05 + - - 1.2603724298 + - -0.8538353248 + - -0.8856706385 + - - 1.2603836867 + - -0.8538204139 + - 0.8856805572 + - - -0.2049398856 + - 1.1741540538 + - 0.8880790846 + - - -0.2049392941 + - 1.174154178 + - -0.8880788611 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 8e9e103780..5804e9c4bb 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -168.3424311257415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.96197e-05 + - 6.0686e-06 + - -0.3404162589 + - - 0.5922936992 + - -1.1030419345 + - 0.1285860954 + - - -1.2514445101 + - 0.0386180764 + - 0.1286255866 + - - 0.6591969384 + - 1.0644059891 + - 0.1286066845 + - - -0.0001174294 + - 0.000124409 + - -1.4298677447 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index 35fb1d6e1e..01064d821c 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.84812649486755 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0961001352 + - -0.1219899955 + - -0.0 + - - -0.1243830418 + - 0.402918809 + - 0.0 + - - -1.1398253707 + - -0.1649503617 + - -0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index 35d0a1989d..eb76b5a716 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.62467496886885 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.698924052 + - 0.1880695004 + - -0.0 + - - -0.589667521 + - -0.0305172095 + - -0.0 + - - 1.1134633771 + - -0.8537621163 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index cc707d436c..0afaa064f2 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 C u1 p1 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.05377927120858 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7628949559 + - - 0.0 + - 0.0 + - -0.5085966373 + isotopes: + - 12 + - 19 + symbols: + - C + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 45f6b87ed9..7a350ecb78 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.488301839083313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7075799232 + - - 0.0 + - 0.0 + - -0.6289599317 + isotopes: + - 16 + - 19 + symbols: + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index 48f73f64d0..87d133b719 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 225.144673238291 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5240511022 + - - -2.6e-09 + - 0.0 + - -0.6625191154 + - - 0.9703917662 + - -0.0 + - 1.0779231785 + - - -0.9703917662 + - 0.0 + - 1.0779231785 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 7e4503ba12..f89576dd09 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.578882185725334 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5262594264 + - - 0.0 + - 0.0 + - -0.671853413 + - - 0.9388572259 + - -0.0 + - 1.1086353452 + - - -0.9388572259 + - 0.0 + - 1.1086353452 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 4ad4c5af9a..8474d26ae6 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.4602686057827 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6e-09 + - -0.0 + - 0.315739131 + - - -1.1325245047 + - 0.0 + - -0.208989239 + - - 1.1325245044 + - -0.0 + - -0.2089892383 + - - 0.0 + - 0.0 + - 1.4493930322 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index 31fdd15d62..b1980e39b1 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.45105034704683 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1303557232 + - -0.4013866813 + - 0.0001811821 + - - -1.1248375088 + - 0.2619470115 + - 6.07376e-05 + - - 1.1177135296 + - 0.0891442936 + - 0.0003975452 + - - -0.1024355212 + - -1.4971780893 + - 0.0001313048 + - - 1.0470069674 + - 1.0569030528 + - 0.000434294 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index 869df178b0..ad7423f991 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.912552360917041 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6011486806 + - 0.2101636463 + - -0.0 + - - -0.6052985755 + - -0.0543176378 + - -0.0 + - - 1.2354965208 + - -0.8264407754 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index a1803046cf..97f479de89 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.80911385694188 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6805316082 + - -0.4275306649 + - 0.0 + - - 1.5811003189 + - 0.3312352719 + - 0.0 + - - -1.0121464424 + - 0.0784560053 + - 0.0 + - - 0.7502095549 + - -1.5209162855 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index d4ec1535a2..4bdc04b560 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.37353820729096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0864164063 + - -0.1950138182 + - -0.0 + - - -0.1288936087 + - 0.3778991738 + - 0.0 + - - -1.1235163202 + - -0.2473131548 + - 0.0 + - - -0.0162554426 + - 1.4662345598 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index c046e231d3..104e73a662 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u1 p0 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.171023420450203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5585069035 + - -0.1738753065 + - -0.0 + - - 1.3594785412 + - 0.6143559264 + - -0.0 + - - -0.5888149952 + - 0.053611989 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index 48196003ba..7df2430d44 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.731843445504488 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.072280608 + - -0.2401843842 + - -6.1972e-06 + - - -1.1662906994 + - 0.2323796667 + - 6.9326e-06 + - - 1.1413879928 + - 0.1247480449 + - 3.814e-06 + - - 0.0971851128 + - -1.3790409216 + - -3.77492e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index 18e5ee7abe..099557bcd7 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p1 c-1 {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.699443413184305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0807498924 + - -0.1226126087 + - 0.0 + - - -0.2380625103 + - 0.0277708666 + - 0.0 + - - -1.4036097197 + - 0.001629888 + - 0.0 + - - 1.4420967515 + - 0.7767254756 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 3b3a02f5aa..327bae20c1 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.87598941270083 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0908622992 + - -9.6799e-06 + - 0.0 + - - 0.7594960912 + - -2.05273e-05 + - 0.0 + - - -0.1270305245 + - 1.1758489247 + - -1.7e-09 + - - -1.3956219311 + - 0.7369808092 + - 0.0 + - - -1.3956553435 + - -0.7369441613 + - 0.0 + - - -0.1270746735 + - -1.1758625031 + - 0.0 + - - 2.6530768115 + - 0.9253173605 + - 0.0 + - - 2.6531304582 + - -0.9253046864 + - 0.0 + - - 0.2169195871 + - 2.1989245974 + - 0.0 + - - -2.2848999144 + - 1.3499289009 + - 0.0 + - - -2.2849434963 + - -1.3498786214 + - 0.0 + - - 0.2168610475 + - -2.1989447248 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index b28f6450f9..cef6466c6c 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.5263522414500965 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0002689359 + - -1.154637392 + - -2.5e-09 + - - -1.0888252423 + - -0.3448967134 + - 0.0 + - - -0.7169224507 + - 0.9532303875 + - 0.0 + - - 0.7164210419 + - 0.9536294429 + - 0.0 + - - 1.0890230185 + - -0.344403055 + - 0.0 + - - -2.0433100034 + - -0.8404612695 + - 0.0 + - - -1.3742862615 + - 1.8056247681 + - 0.0 + - - 1.3735602203 + - 1.8062528917 + - 0.0 + - - 2.0437063521 + - -0.8396776267 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index 5719c6cb16..dc037e6af1 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.77565011329022 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7134656017 + - -0.1710442007 + - 0.0 + - - 0.6547465874 + - 0.3904911309 + - -0.0 + - - -0.6547484879 + - -0.3904964098 + - 0.0 + - - -1.7134625261 + - 0.1710489365 + - -0.0 + - - 0.5441106155 + - 1.4897644594 + - -0.0 + - - -0.5441238176 + - -1.4897706727 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index ab1b5fa702..0c7f5d65fa 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.072053848770448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7067970477 + - 0.0733862933 + - 0.098963282 + - - -0.7067999582 + - 0.0734996458 + - -0.0988938241 + - - 1.1435156687 + - 0.3227092799 + - -0.7775707808 + - - 1.0545635656 + - -0.8366054923 + - 0.3787645264 + - - -1.0546094308 + - -0.836214572 + - -0.3796016385 + - - -1.1434494302 + - 0.3219092106 + - 0.7779216875 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index f7e0412ede..5f794cb3ab 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.33405680435327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1863163269 + - 0.2657922298 + - 0.0006742138 + - - 0.8585163558 + - 0.6944452672 + - -0.0014049962 + - - -0.1733046361 + - -0.1851669176 + - -0.0003628965 + - - 0.1695777586 + - -1.480636089 + - -0.0001403866 + - - -1.74875481 + - 0.3619944035 + - 0.000292062 + - - 2.6643784139 + - 0.5986272464 + - 0.8287961766 + - - 2.6669983125 + - 0.5994053221 + - -0.8255822899 + - - 0.6138798698 + - 1.6717261975 + - 0.0004531278 + - - -0.5663780322 + - -2.1613070886 + - 0.0003037572 + - - 1.1401531239 + - -1.7465704828 + - -0.0003682026 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index da8ccc4757..e11d69e20b 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.609404696399395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5923984926 + - -0.024380524 + - 0.0688270747 + - - -0.735124387 + - 0.1512798258 + - -0.0221232974 + - - 1.0153268165 + - -0.9035355915 + - -0.194845481 + - - 1.1324290387 + - 0.7954297054 + - -0.1548115621 + - - -1.1486745946 + - -0.7801892265 + - 0.0227306018 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index 6c94523a66..7275ceb95d 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p2 c-1 {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.11840092903145 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117101151 + - -0.1397533404 + - 0.0 + - - -0.1113990397 + - 0.0172400302 + - -0.0 + - - -1.2298787004 + - 0.012222854 + - -0.0 + - - 1.5692361236 + - 0.7720331939 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index a525be20d0..93c64d66ae 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.402752022185766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0710595236 + - - 0.0 + - 0.0 + - -1.2080119006 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index fc440a61b1..de59ae4a6d 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c0 {1,T} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.511487121005384 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 2.4769e-06 + - -0.4959063589 + - - -0.0 + - -1.0244e-06 + - 0.6483122641 + - - -0.0 + - -7.6906e-06 + - -1.5627476955 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 7e346aeb17..2c1e55178e 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.30066363177342 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0923622076 + - - 0.0 + - 0.0 + - -0.8312598688 + isotopes: + - 19 + - 1 + symbols: + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index e3c1a2a3e7..a811f6a7b1 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p1 c-1 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.33590456553876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -8.41134e-05 + - 0.7357997181 + - - 0.0 + - 0.0001561952 + - -0.4272179527 + - - -0.0 + - -0.0005886861 + - -1.4242726397 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index 418310ae51..f05a93379f 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.842753534389175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7075051338 + - -0.1127480467 + - -0.0597311666 + - - 0.7075051338 + - 0.1127480467 + - -0.0597311666 + - - -1.0147027503 + - 0.6289117891 + - 0.477849273 + - - 1.0147027503 + - -0.6289117891 + - 0.477849273 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index b0496787e5..5cc44885e4 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.565074626919585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1030486621 + - - -0.9654222015 + - -0.0 + - -0.8243890478 + - - 0.9654222015 + - 0.0 + - -0.8243890478 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 6bca00b73c..6bf7351059 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 O u0 p3 c-1 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.38476717164048 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1072197758 + - - 0.0 + - 0.0 + - -0.8577582061 + isotopes: + - 16 + - 1 + symbols: + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index fee15af5d1..aeb2c2974e 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.878207784981356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1149895385 + - -0.0179666658 + - -0.0 + - - -0.1348758805 + - 0.4214282757 + - 0.0 + - - -1.1522067905 + - -0.1738060997 + - 0.0 + - - 1.1069932986 + - -0.9943875306 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 5d4c805b12..9f6667dd55 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.514502632333654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1082169676 + - - 0.0 + - 0.0 + - -0.8657357406 + isotopes: + - 16 + - 1 + symbols: + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 893665e2c5..5da0893cc0 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.349225914198325 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6829283215 + - -1.50732e-05 + - -0.1524625073 + - - 0.7182161335 + - 1.71124e-05 + - 0.1399041009 + - - -1.042798201 + - -0.8113202521 + - 0.3408828255 + - - -1.0428018053 + - 0.8113814084 + - 0.340730028 + - - 1.1203691891 + - -9.25432e-05 + - -0.7336081096 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index a9182a03c9..9337019349 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.8699980624049233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6818983997 + - -0.0270917972 + - 0.0510188203 + - - -0.6684498835 + - 0.1261120608 + - -0.0173938942 + - - 1.2381600256 + - 0.8852314293 + - -0.0815782817 + - - 1.1149271297 + - -0.9992505665 + - -0.1331047464 + - - -1.0968784858 + - -0.7323265657 + - 0.04772126 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index e7fbc1144c..ce0fff7c08 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.183062454174394 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7040430081 + - 0.2255010502 + - 0.0 + - - -0.5454750739 + - -0.1551391827 + - -0.0 + - - 1.2483106628 + - -0.7439862888 + - -0.0 + - - -1.1087681207 + - 0.6320934495 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index 4a3ba9add8..18309f27e3 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 169.80025072811077 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6230339425 + - -0.0337649067 + - -0.0 + - - -0.6094021341 + - 0.1306457625 + - -0.0 + - - 1.0676936318 + - -1.029567246 + - 0.0 + - - 1.2227694436 + - 0.8745376926 + - -0.0 + - - -1.1534496578 + - -0.6875471058 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index 41a28cf9d1..cd764522fb 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c+1 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.39865004396654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1043463203 + - 0.111810805 + - 0.0 + - - -0.1109514145 + - -0.01009522 + - -0.0 + - - -1.2303854134 + - -0.0172775537 + - -0.0 + - - 1.6740212322 + - -0.6956946902 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index e74f4eceae..304f61c2f4 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.892353318165824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0843886344 + - 0.1180619174 + - -0.0 + - - -0.5918457557 + - -0.0084787924 + - -0.0 + - - 1.3862687711 + - -0.800355868 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 341dad89f5..9e87294993 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.97091598016409 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6900668133 + - 0.1201402477 + - -0.0 + - - -0.7171047545 + - -0.0157446558 + - 0.0 + - - 0.933408284 + - -0.8194200796 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index caa9634cb1..f6990b6795 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u0 p3 c-1 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.385268617848418 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7917354693 + - - 0.0 + - 0.0 + - -0.7037648616 + isotopes: + - 16 + - 19 + symbols: + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index c4097a2332..63c8e6e33d 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u2 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.71814144008728 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1296151357 + - - 0.0 + - 0.0 + - -0.90730595 + isotopes: + - 14 + - 1 + symbols: + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index 6fcfcc20e6..fdf9df4baa 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.7954176688268 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6317504157 + - 0.1228336563 + - -0.0 + - - -0.5845546646 + - 0.1000737871 + - -0.0 + - - 1.4059020891 + - -0.6548223429 + - 0.0 + - - -1.104521931 + - -0.7826961045 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index 20727f52ef..374682c6c0 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.4955693511079744 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2695768858 + - -0.6763774882 + - -1.8336e-06 + - - 6.12e-08 + - 0.1251782042 + - -9.3484e-06 + - - -6.8987e-06 + - 1.4523625993 + - -1.517e-07 + - - -1.2695703268 + - -0.6763881262 + - 1.9974e-06 + - - 1.3128250555 + - -1.3286692718 + - -0.876086718 + - - 1.314506396 + - -1.3257331295 + - 0.8781902795 + - - 2.1505532613 + - -0.0362567623 + - -0.0018831419 + - - -0.9246552818 + - 2.0163467271 + - 0.0001800235 + - - 0.9246340063 + - 2.0163589891 + - -0.0001620549 + - - -2.150551245 + - -0.0362731163 + - 0.0015586903 + - - -1.3143518578 + - -1.3259962469 + - -0.8780096912 + - - -1.3129586631 + - -1.3284283242 + - 0.8762686304 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 4e13b81141..1a608f46c7 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.43686164607662 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1577693359 + - -0.1238307159 + - 0.0 + - - -0.044812105 + - 0.0175475058 + - -0.0 + - - -1.2061907506 + - 0.0154433113 + - 0.0 + - - 1.8140132832 + - 0.6379834857 + - -0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index 2d678a4b8b..d258bea075 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {2,T} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.106941727002074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -8.37013e-05 + - 1.1723919822 + - - 0.0 + - 8.50498e-05 + - 0.0219533991 + - - -0.0 + - -2.87182e-05 + - -1.1777193566 + - - 0.0 + - 0.0001366049 + - 2.2337291662 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 00b68fe509..3d04497465 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.283406603290086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.646302204 + - -1.3956354157 + - 4.93628e-05 + - - -0.5175141763 + - 0.099892497 + - 2.36944e-05 + - - -1.5830743665 + - 0.899417151 + - -7.91872e-05 + - - 0.8312778125 + - 0.684411271 + - 0.0001097763 + - - 1.9670214037 + - -0.0055668525 + - -8.80857e-05 + - - -1.6930575423 + - -1.6946214471 + - -0.000173875 + - - -0.1636643346 + - -1.8286231476 + - -0.8786732674 + - - -0.1640599076 + - -1.8285259995 + - 0.8790396278 + - - -2.589760542 + - 0.5013709482 + - -0.0001754992 + - - -1.4740115877 + - 1.9771740295 + - -8.01944e-05 + - - 0.870493071 + - 1.7696591372 + - 0.0003259513 + - - 1.9807544944 + - -1.0883042076 + - -0.0003212893 + - - 2.9248555325 + - 0.4967587825 + - -3.48183e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index 403a433474..d36da60282 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.490650824168723 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.2058575763 + - - 0.0 + - 0.0 + - -0.1030918521 + - - 0.0 + - 0.0 + - -1.2599815853 + - - 0.9409077998 + - 0.0 + - 1.7316312006 + - - -0.9409077998 + - 1.805e-07 + - 1.7316312006 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index 28b95c0c84..ba53615985 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.397429016398455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1872042064 + - -0.5892222772 + - 0.0 + - - 1.2187839119 + - 0.0225855867 + - 0.0 + - - 5.331e-07 + - 0.8363610345 + - 0.0 + - - -1.2188047289 + - 0.0226210074 + - 0.0 + - - -2.1871918639 + - -0.5892391174 + - 0.0 + - - 1.68374e-05 + - 1.4799133529 + - -0.8807529167 + - - 1.68374e-05 + - 1.4799133529 + - 0.8807529167 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index 7d24c6f673..5557efcefd 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -72.33133116142523 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3388410666 + - 0.0 + - 0.9799468426 + - - 1.1765606731 + - 0.0 + - 0.302415749 + - - 1.2082537354 + - 0.0 + - -1.0780435511 + - - 0.0 + - 0.0 + - -1.7601344244 + - - -1.2082537354 + - -1.72e-08 + - -1.0780435511 + - - -1.1765606731 + - -6.45e-08 + - 0.302415749 + - - -2.3388410666 + - 3.75e-08 + - 0.9799468426 + - - 0.0 + - 0.0 + - 1.0254841168 + - - 2.1577895972 + - 0.0 + - -1.5936852714 + - - 0.0 + - 0.0 + - -2.8419816317 + - - -2.1577895972 + - 7.85e-08 + - -1.5936852714 + - - 0.0 + - 0.0 + - 2.105738663 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index 3588fa614d..290514271d 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.11119909834694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.5777e-05 + - 2.2429e-06 + - 1.25003e-05 + - - -0.2144461387 + - -0.8913654053 + - -0.5856307938 + - - -0.5317227304 + - -0.0523123193 + - 0.9476202669 + - - 1.070011562 + - 0.0622894796 + - 0.1871896801 + - - -0.324057355 + - 0.8813747877 + - -0.5492541546 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 110c3d211c..17e2757366 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.813807224489084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1495351868 + - -0.0198500478 + - 3.9787e-06 + - - -0.6592572478 + - 0.0866795386 + - 1.0498e-06 + - - 1.5171529942 + - -0.5205443126 + - 0.8917568973 + - - 1.5170887799 + - -0.5212561638 + - -0.891374127 + - - 1.5172108505 + - 1.0043411913 + - -0.0004283536 + - - -0.9005477806 + - -1.2303130457 + - 4.914e-06 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 2197f44dff..241214c9d6 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.74647569262926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.61274e-05 + - 1.82073e-05 + - -0.1484052646 + - - 0.344760323 + - -0.9545212294 + - 0.2967708666 + - - -0.9991067171 + - 0.1787229703 + - 0.2968440109 + - - 0.6544431582 + - 0.7756890156 + - 0.2968167098 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index 7197ad023d..6fb29c4ad6 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.734822625378737 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5841160363 + - -0.0289243928 + - 0.0 + - - -0.6643464052 + - 0.1546970861 + - -1.5e-09 + - - 1.2439644037 + - 0.8372937182 + - 0.0 + - - 1.0640097685 + - -1.0110226802 + - 0.0 + - - -1.1622455536 + - -0.7356042841 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 0918de3e81..5c2ff00605 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.31677177990694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6645920876 + - -0.0203784853 + - 8.151e-07 + - - -0.7468365293 + - 0.1223609799 + - 1.2417e-06 + - - 1.0241890919 + - -0.5439739355 + - 0.8902419114 + - - 1.0839109172 + - 0.9834889437 + - -0.0002060557 + - - 1.0241493608 + - -0.5443176426 + - -0.8900523883 + - - -1.1451096614 + - -0.7518142932 + - 1.7079e-06 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index 2d654ffc00..60d1363b51 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.26017278431912 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5455214909 + - -2.676e-06 + - 1.9934e-06 + - - 0.7952412615 + - 1.7818e-05 + - -1.35605e-05 + - - -1.0295882052 + - -0.6658617435 + - -0.7748761538 + - - -1.0297854046 + - 1.0040287138 + - -0.1890695115 + - - -1.0294275369 + - -0.3382934586 + - 0.9640421892 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index 02588bf75e..f9580291c4 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.631383029494217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5739933176 + - -1.14398e-05 + - -0.0133677092 + - - 0.7894550931 + - -5.3756e-06 + - -0.0072625702 + - - -1.0010866888 + - -0.9074666013 + - -0.4563258459 + - - -0.8695627643 + - 0.0004269137 + - 1.0516133539 + - - -1.0010313862 + - 0.9071513312 + - -0.4569806914 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index c2f4c21d24..176b946ea4 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.31606824395361 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1413370088 + - -0.6400672172 + - 0.0960228834 + - - 1.2380748635 + - 0.055083936 + - -0.033961046 + - - 0.0602528856 + - 0.9333095461 + - -0.2072852861 + - - -1.0790580166 + - 0.4369205845 + - 0.4324915834 + - - -1.5475586055 + - -0.775530866 + - -0.1353451042 + - - -0.103088903 + - 1.0677524197 + - -1.2834884811 + - - 0.2855879996 + - 1.9041570529 + - 0.2311440801 + - - -1.7913165425 + - -0.6409077683 + - -1.1946662047 + - - -2.4464086661 + - -1.0496069554 + - 0.4095966877 + - - -0.8062836787 + - -1.5734646015 + - -0.0351303157 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 749e80084f..b39717e600 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.25745379006767 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6349415293 + - -1.8e-08 + - -2.7967e-05 + - - -0.7519099532 + - 2.68e-08 + - -2.6113e-06 + - - 0.9858792446 + - 0.8932867424 + - -0.5153967786 + - - 0.9857823266 + - -0.0001216023 + - 1.0311953487 + - - 0.9858788317 + - -0.8931652728 + - -0.5156072669 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index 2987410067..ddb5438e92 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.5131375174363 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3547645253 + - -0.4009203287 + - 6.524e-07 + - - 0.4736214814 + - 0.732551372 + - -1.34076e-05 + - - -0.8267921295 + - 0.4324993797 + - 1.91618e-05 + - - -1.2841556715 + - -0.6744123649 + - -1.17146e-05 + - - 1.1859780554 + - -1.0105552233 + - -0.8855957171 + - - 2.3596371086 + - 0.0083987989 + - -0.0014519134 + - - 1.187938398 + - -1.0089458236 + - 0.8870866614 + - - -1.417114416 + - 1.3565158858 + - 4.30619e-05 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index 1275bc1d9d..58f6ba2fff 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.79692521479183 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1205607674 + - -0.2235110839 + - -0.0217779293 + - - -0.0232868127 + - 0.6058374045 + - 0.0196519981 + - - -1.1528679801 + - -0.2709957902 + - 0.1015696084 + - - 1.9653913881 + - 0.4643050459 + - -0.0251862182 + - - 1.135238238 + - -0.8357771916 + - -0.9265516916 + - - 1.1680016381 + - -0.8640358105 + - 0.8603009227 + - - -1.5827575261 + - -0.1021584549 + - -0.7476682889 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index 7479391873..d0582c8f56 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {5,S} 8 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.42736789905698 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4466473529 + - -1.2377706363 + - -1.39574e-05 + - - -0.6097063702 + - -0.0466539593 + - -5.2292e-06 + - - -1.6257953575 + - 0.5789865278 + - 2.81526e-05 + - - 0.5246649707 + - 0.7534088251 + - -4.50397e-05 + - - 1.7479816107 + - 0.0038467002 + - 2.68093e-05 + - - 1.8245118474 + - -0.6135248515 + - 0.8919082928 + - - 1.8243230876 + - -0.6140388883 + - -0.8915100734 + - - 2.5134419091 + - 0.7740635207 + - -0.0002757142 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index b7e0059273..7c120bcdd1 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.670929940122134 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6293830052 + - -0.1346781787 + - -2.41209e-05 + - - 0.3531812208 + - 0.5101402571 + - 2.57007e-05 + - - -0.6715390557 + - -0.434849917 + - 4.09795e-05 + - - -1.7177774441 + - 0.0801356292 + - -3.6362e-05 + - - 2.1723924159 + - 0.172073947 + - -0.8916942377 + - - 1.4957708752 + - -1.2158351894 + - 0.0009376955 + - - 2.1730818543 + - 0.1735726436 + - 0.890699702 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index bc6778db89..f2e87f08b8 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.65620964857935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9770280044 + - -0.7223124014 + - -0.135842628 + - - 1.3221841472 + - 0.6026636666 + - 0.2332228384 + - - -0.1048992495 + - 0.7068244277 + - -0.2611389129 + - - -0.8835961218 + - -0.2932904222 + - 0.3627583518 + - - -2.2214482476 + - -0.2701841236 + - -0.0703724933 + - - 1.4220562935 + - -1.5571157445 + - 0.2902567689 + - - 2.0022058141 + - -0.8547986892 + - -1.2200519199 + - - 3.0027355027 + - -0.7714882656 + - 0.2309634533 + - - 1.3235242468 + - 0.735236268 + - 1.3180446639 + - - 1.888719434 + - 1.4364567078 + - -0.1896169141 + - - -0.5223130513 + - 1.6976312393 + - -0.0339989316 + - - -0.1401750859 + - 0.5754331193 + - -1.3535020961 + - - -2.7524677206 + - -1.0612556925 + - 0.4548720994 + - - -2.2942364801 + - -0.4469795678 + - -1.1505736161 + - - -2.6984679053 + - 0.6912545866 + - 0.1563268528 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 8c382c1e3b..003b70ca8c 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.9990902257733 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.3476e-06 + - -5.65681e-05 + - 0.0 + - - -0.9473546937 + - -0.5139237509 + - 0.0 + - - 0.0283042205 + - 1.0771798891 + - 0.0 + - - 0.9190645586 + - -0.5629167295 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index 174331977f..9f0af5b7d0 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.063332948273704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6104612109 + - -0.0161605303 + - 5.107e-07 + - - -0.8121890396 + - 0.1433369302 + - 1.784e-06 + - - 1.0717145299 + - -0.5431806777 + - -0.8821161383 + - - 1.09692835 + - 0.9750323992 + - -0.0001563646 + - - 1.0717607294 + - -0.5429216648 + - 0.8822517629 + - - -1.2178475973 + - -0.795325386 + - 5.1877e-06 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index 4876a19e79..ec40827b71 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.50981353772457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6258391663 + - -0.0124440418 + - 4.88052e-05 + - - -0.7988418585 + - 0.1529064409 + - 2.10664e-05 + - - 0.961010315 + - -0.5817892712 + - -0.8778619313 + - - 1.1257181275 + - 0.9548124857 + - 0.0018531399 + - - 0.9610689062 + - -0.5853557602 + - 0.8755690194 + - - -1.2109393369 + - -0.7833482894 + - -5.237e-07 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 2a97c52624..32111da7a1 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.301758093612177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7060102127 + - -5.297e-07 + - 0.0177552676 + - - 0.7482210375 + - -2.947e-07 + - -0.1211063759 + - - -1.115235154 + - 0.8767778765 + - -0.4838896748 + - - -1.0714174799 + - -6.5448e-05 + - 1.0513726399 + - - -1.1152498236 + - -0.8767056043 + - -0.48400599 + - - 1.1502074588 + - 0.8121580617 + - 0.3288693399 + - - 1.1502090122 + - -0.8121596449 + - 0.3288667109 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index 3870f6e8dc..9daa92f604 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.835520278272448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2149825493 + - -3.9001e-06 + - 0.0449957477 + - - -0.7527550034 + - -2.36449e-05 + - -0.3649498427 + - - 0.0530635726 + - -1.1870921926 + - 0.163846212 + - - 1.5202612844 + - -0.7754637341 + - -0.0312441694 + - - 1.5202789812 + - 0.7754584979 + - -0.0311073733 + - - 0.0530408466 + - 1.1871116832 + - 0.1637390951 + - - -2.7359206986 + - 0.8819808428 + - -0.3323101927 + - - -2.3039652764 + - -0.0002606481 + - 1.1348041564 + - - -2.7360771213 + - -0.8817108425 + - -0.3327405775 + - - -0.6853160276 + - -7.36855e-05 + - -1.4605041046 + - - -0.1698031068 + - -1.3103085757 + - 1.2292419689 + - - -0.1962120258 + - -2.1275470851 + - -0.3302936617 + - - 2.1652474348 + - -1.1882483998 + - 0.7443990878 + - - 1.894687396 + - -1.1534533076 + - -0.9839240586 + - - 1.8949716323 + - 1.1536191647 + - -0.9836119547 + - - 2.1650781632 + - 1.1880731941 + - 0.7447823098 + - - -0.1699571138 + - 1.3105334246 + - 1.2290819417 + - - -0.1961760486 + - 2.1274756617 + - -0.3306029314 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index f310807626..3b0b45ca23 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.43386422929284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5047153108 + - - -1.1015957955 + - 1.7e-09 + - -0.2907624355 + - - 1.1015957955 + - -1.7e-09 + - -0.2907624355 + - - 0.0 + - -0.9112486746 + - 1.1027159012 + - - 2.44e-08 + - 0.9112486746 + - 1.1027159012 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 41cb38fe87..265784b975 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 93.07937402423804 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1001940936 + - - -0.9992055561 + - -0.0 + - -0.3005822808 + - - 0.9992055561 + - 0.0 + - -0.3005822808 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index a2dd7c4651..d58ea427f6 100644 --- a/input/reference_sets/main/Methyleneamidogen anion.yml +++ b/input/reference_sets/main/Methyleneamidogen anion.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.729636500458895 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4878159788 + - - 0.0 + - 0.0 + - -0.749273603 + - - 0.9273314686 + - -0.0 + - 1.1590086897 + - - -0.9273314686 + - 0.0 + - 1.1590086897 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index a0f77eef35..78ac5e85db 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.22666750824407 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5007246046 + - - 0.0 + - 0.0 + - -0.7349428539 + - - 0.937474576 + - -0.0 + - 1.0701264898 + - - -0.937474576 + - 0.0 + - 1.0701264898 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 147f49cb25..53691a5066 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.24277524815798 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1600067534 + - - 0.0 + - 0.0 + - -0.9600405206 + isotopes: + - 12 + - 1 + symbols: + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index 11ca1cbec6..4360e1f889 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 261.0739314780768 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.53306e-05 + - -8.41919e-05 + - 0.0 + - - 0.0764720219 + - 1.0875135388 + - 0.0 + - - -0.9805217919 + - -0.4773506151 + - 0.0 + - - 0.9041417539 + - -0.6096577721 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index e01d7251a4..3f9f2032c2 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.52960525454922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0390685402 + - -0.2189543143 + - -3.66e-08 + - - -0.0628510854 + - 0.6097213119 + - 3.653e-07 + - - -1.2237163405 + - -0.2781719131 + - -4.49e-08 + - - 1.0573787121 + - -0.8747058337 + - -0.8876988219 + - - 1.9433531315 + - 0.4107253025 + - -1.48787e-05 + - - 1.0573963223 + - -0.8746887729 + - 0.8877113565 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index 1e92c49b6e..32297034f3 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.905903482054901 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0856953681 + - -0.1816616203 + - -1.2881e-06 + - - -0.1589513623 + - 0.5428342703 + - 2.3287e-06 + - - -1.1728922502 + - -0.2788524566 + - 3.761e-07 + - - 1.1370956855 + - -0.797653417 + - 0.8950223507 + - - 1.1367337814 + - -0.7982449144 + - -0.8946345983 + - - 1.8667472251 + - 0.5740135436 + - -0.0004016624 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 3ddf932960..1a2b9dfbd9 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.32997230561912 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7666426522 + - -0.2953445567 + - 0.1777647395 + - - -0.507583215 + - 0.1612890448 + - -0.5078972492 + - - 1.077027075 + - -0.526423158 + - 0.0559445519 + - - 0.3782604217 + - 1.1430786963 + - 0.1534994037 + - - -1.6055048746 + - -0.3710270178 + - 1.2533252076 + - - -2.5757531525 + - 0.4154375044 + - -0.0071465466 + - - -2.0819716418 + - -1.2717526136 + - -0.189265783 + - - -0.5692535249 + - 0.2384086667 + - -1.5874799894 + - - 0.8736348352 + - 1.888747336 + - -0.4536141587 + - - 0.1022078324 + - 1.4688175462 + - 1.1488670766 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index a2d0ca7f3c..10932b4627 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.8767705248381 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0890928764 + - 0.6135054243 + - -0.0 + - - -6.7373e-06 + - 5.03678e-05 + - 0.0 + - - -1.0759605852 + - 0.6362404292 + - 0.0 + - - -0.0131263961 + - -1.2497899252 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index 3c24f91397..3dd5504100 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,S} {3,D} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.6645503511663 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.107212639 + - 0.5659242938 + - 0.0 + - - -0.1428426874 + - -0.0354833901 + - 2.3e-09 + - - -0.1434020989 + - -1.2397422511 + - 0.0 + - - -1.053236686 + - 0.728858492 + - 0.0 + - - 1.7153079783 + - -0.1919405469 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index e871c50fb5..a3b5317143 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u1 p1 c0 {2,D} 2 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.9288954857605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6088353476 + - - 0.0 + - 0.0 + - -0.5327309291 + isotopes: + - 14 + - 16 + symbols: + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index dd0c1006c7..404fcb3f1f 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u1 p0 c0 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 105.96306562893785 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6239793759 + - - 0.0 + - 0.0 + - -0.5348394651 + isotopes: + - 12 + - 14 + symbols: + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index ee0a40f731..07de3773ba 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.873078223202455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4576080186 + - - -1.0613247735 + - -0.0 + - -0.2002035081 + - - 1.0613247735 + - 0.0 + - -0.2002035081 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 54734625f3..faa5ddaa56 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.805933099242854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2764982757 + - -1.075791438 + - -9.8422e-05 + - - 1.714140828 + - 1.956e-07 + - 3.19e-08 + - - 2.2765034941 + - 1.0757894262 + - 9.82568e-05 + - - 0.2372647081 + - 1.639e-07 + - 1.661e-07 + - - -0.4254927241 + - -1.2135004228 + - 3.62723e-05 + - - -1.8110158333 + - -1.2050692206 + - 4.01447e-05 + - - -2.5006827991 + - 9.928e-07 + - -5.84e-08 + - - -1.8110156675 + - 1.2050703363 + - -4.01617e-05 + - - -0.4254922512 + - 1.2135010756 + - -3.60738e-05 + - - 0.141833995 + - -2.1319050234 + - 6.27994e-05 + - - -2.3525440023 + - -2.1412599478 + - 7.39624e-05 + - - -3.5829800057 + - 1.541e-07 + - -2.775e-07 + - - -2.3525439976 + - 2.141260652 + - -7.43196e-05 + - - 0.1418414585 + - 2.1319013381 + - -6.28015e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index 8165f51448..75901986f0 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.954987617348666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3206131058 + - - -1.0919743092 + - -0.0 + - -0.1402682338 + - - 1.0919743092 + - 0.0 + - -0.1402682338 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 90559d9ca0..0ba29e01cf 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.236992877868959 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.317777914 + - 0.0003044586 + - -0.0034605072 + - - 0.1722086368 + - 6.233e-07 + - -0.0089350052 + - - 0.7273020422 + - 1.0779285406 + - 0.0023153957 + - - 0.7266853402 + - -1.0782487517 + - 0.0023148665 + - - -1.6542726228 + - -0.9025252683 + - -0.4994101619 + - - -1.6224110331 + - -0.0025367472 + - 1.040362711 + - - -1.6540083768 + - 0.9057925898 + - -0.494686567 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index 1770bdc44f..74c2bd070a 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p0 c+1 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 231.6818505170402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.3e-09 + - -1.1113887148 + - - 0.0 + - -1.44e-08 + - 2.2e-09 + - - 0.0 + - 6.3e-09 + - 1.1113887129 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index fcc8198523..e37b1bf9f9 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.844239547220976 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6562271065 + - -1.0171246451 + - 0.0 + - - -0.065232113 + - -0.0001122266 + - 0.0 + - - 0.6560025679 + - 1.0173052856 + - -0.0 + - - -1.2551515756 + - -8.24422e-05 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index 775bad6295..32f179312d 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.5477326612238 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0511932749 + - -0.0615396122 + - -0.0 + - - -0.8002697321 + - 0.5268089954 + - 0.0 + - - -1.5335496935 + - -0.330186195 + - -0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index 42c94d2c26..11bc17d4da 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.360742480987863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5576985092 + - 0.1576390138 + - -0.0 + - - -0.619966207 + - -0.0410015939 + - -0.0 + - - 1.0558400917 + - -0.7754603451 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index ee41f666d9..e2e183d74c 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p1 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.59882144815391 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1621894841 + - -0.5191791209 + - -0.0 + - - -1.0470027353 + - 0.254871325 + - 0.0 + - - 1.0750223891 + - 0.0700300092 + - -0.0 + - - 0.911169158 + - 1.0350431734 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index c4dc7bfe0d..db2663ed61 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p0 c+1 {1,D} {3,D} 3 N u0 p2 c-1 {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.37417452176584 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -3.74502e-05 + - 1.1902010872 + - - -0.0 + - 7.27488e-05 + - 0.0753845873 + - - 0.0 + - -3.08862e-05 + - -1.1073874651 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index 0ed971f318..e0e00a03f4 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.556710609930983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5385433221 + - -0.0260916563 + - -4.0e-10 + - - 0.7309499368 + - 0.0064543392 + - 8.0e-10 + - - -1.0388981146 + - 0.0655034401 + - -0.87583556 + - - -1.0388981146 + - 0.0655034401 + - 0.87583556 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index 5e22038045..192ca65cf1 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.053344963871913 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2470305305 + - -1.3433e-06 + - -3.0e-10 + - - -0.5837965152 + - -1.23e-08 + - 0.0 + - - -1.0695559014 + - 1.0807150106 + - -1.4e-09 + - - -1.0695620252 + - -1.0807121452 + - -1.4e-09 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index a48b8183c1..e6bf0fd2d7 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 S u0 p2 c0 {6,S} {8,S} 8 S u0 p2 c0 {1,S} {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.42733237619399 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1860568416 + - -0.8086952063 + - 0.5019390409 + - - 2.1201115103 + - 0.9761449149 + - -0.5019473414 + - - 0.8086596935 + - 2.1859886896 + - 0.5020162627 + - - -0.976105749 + - 2.1200602739 + - -0.5020078637 + - - -2.1860568416 + - 0.8086952063 + - 0.5019390409 + - - -2.1201115103 + - -0.9761449149 + - -0.5019473414 + - - -0.8086596935 + - -2.1859886896 + - 0.5020162627 + - - 0.976105749 + - -2.1200602739 + - -0.5020078637 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 1f0170fe65..c5353df33d 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -68.57056369856515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3440798952 + - 0.0 + - 1.7018265093 + - - 0.6924921461 + - 0.0 + - 0.5303488013 + - - 1.392998352 + - 0.0 + - -0.6571908725 + - - 0.6933054141 + - 0.0 + - -1.85652283 + - - -0.6933054141 + - -5.15e-08 + - -1.85652283 + - - -1.392998352 + - -3.87e-08 + - -0.6571908725 + - - -0.6924921461 + - 4.63e-08 + - 0.5303488013 + - - -1.3440798952 + - 4.48e-08 + - 1.7018265093 + - - 2.4741830628 + - 0.0 + - -0.625387434 + - - 1.2376538959 + - 0.0 + - -2.7908341616 + - - -1.2376538959 + - -1.812e-07 + - -2.7908341616 + - - -2.4741830628 + - -6.81e-08 + - -0.625387434 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index f1b84c1438..043e1e1981 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.955847908817827 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0004859948 + - -1.0658690108 + - 0.0027792537 + - - -1.0338772476 + - -0.0620029019 + - -0.0014942308 + - - -0.0005547527 + - 1.0736363428 + - 0.0014489655 + - - 1.0338721637 + - -0.0609971266 + - -0.0014801832 + - - -1.6584435537 + - -0.1325182408 + - -0.8943591494 + - - -1.6658328674 + - -0.1322079221 + - 0.8860720344 + - - -0.0008644458 + - 1.6978699836 + - 0.8914432737 + - - -0.0008557611 + - 1.704645895 + - -0.8837335061 + - - 1.6658835591 + - -0.1305873447 + - 0.8860948118 + - - 1.6585187734 + - -0.1309048625 + - -0.8943367171 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index 5896903d56..be0116b098 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.715839962890195 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.730794103 + - -0.3731647794 + - -3.3909e-05 + - - 4.6298e-06 + - 0.8477473981 + - 2.4399e-06 + - - -0.7308422162 + - -0.3731304686 + - 1.41581e-05 + - - 1.263924835 + - -0.5909209254 + - 0.9186874998 + - - 1.2638641407 + - -0.590902418 + - -0.9187949608 + - - -1.263922741 + - -0.5908615684 + - 0.9187706675 + - - -1.2639829419 + - -0.590843101 + - -0.9187117593 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index e32bdc8752..205784f3fe 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.23884771390899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2556806851 + - -0.1315074788 + - 0.0 + - - -0.0226417922 + - 0.036177769 + - 0.0 + - - -1.1892079766 + - 0.0081051622 + - 0.0 + - - 2.1154304553 + - 0.5071369609 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index 8533ec3db6..b7f5897b57 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c+1 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 197.92702465287152 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.4905e-06 + - 0.0 + - 0.5137366825 + - - 3.5531e-06 + - 0.0 + - -0.5866090001 + - - 2.85186e-05 + - 0.0 + - 1.6104519057 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 55c2cfaf4c..585e8328e3 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.86509781460023 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.7996e-06 + - 5.84926e-05 + - -0.0755541902 + - - -0.0355211666 + - -0.9398575064 + - 0.2013856593 + - - 0.831957985 + - 0.4389616179 + - 0.2015288096 + - - -0.7964832154 + - 0.5004279478 + - 0.201519053 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index 33d197ab90..f2fcc14eb2 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.21565028774467 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0874693878 + - -0.0 + - 0.2642897805 + - - 0.0 + - 0.0 + - -0.5946520242 + - - -1.0874693878 + - 0.0 + - 0.2642897805 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index 35017bdc20..a8eb5d0c12 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p1 c+1 {1,S} {3,D} 3 O u0 p2 c0 {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.869604206813065 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0616830383 + - 0.0 + - 0.2136329769 + - - 0.0 + - 0.0 + - -0.4272659099 + - - -1.0616830383 + - -0.0 + - 0.2136329769 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index c152cfadcc..0593871bf5 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.0890456875404064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4964319122 + - -0.3121305488 + - -0.1228842213 + - - 0.480942692 + - 0.6497705395 + - 0.0275530788 + - - -1.0289555855 + - -0.1253069115 + - -0.0019372012 + - - 1.6732481184 + - -0.5709024304 + - 0.7955815606 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index f911aff00f..9fd9723f9d 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p1 c0 {1,S} {3,D} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.13895653648147557 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2773363026 + - -0.4680932102 + - 6.041e-07 + - - 0.5288525832 + - 0.7284056088 + - -3.543e-07 + - - -0.8214186071 + - 0.540525219 + - 1.02e-07 + - - -1.1587553327 + - -0.5895700895 + - 1.836e-07 + - - 0.5704618252 + - -1.1496150053 + - -4.1811e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 02775800e1..45770f29fe 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.32270432284102 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1695986437 + - -0.7496438262 + - 0.0 + - - 1.1917768719 + - 0.6456804425 + - 0.0 + - - 9.59072e-05 + - 1.3622731018 + - 0.0 + - - -1.1916771449 + - 0.6458410593 + - 0.0 + - - -1.1697120074 + - -0.7494863042 + - 0.0 + - - -0.0001077826 + - -1.541252139 + - 0.0 + - - 2.1441656327 + - -1.2451496913 + - 0.0 + - - 2.1410308434 + - 1.1804103277 + - 0.0 + - - 0.0001645544 + - 2.4484165875 + - 0.0 + - - -2.1408576676 + - 1.1806962417 + - 0.0 + - - -2.1443502904 + - -1.244847471 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index bf1d87c979..3f49acc9d2 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.568190530060868 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8462532073 + - 0.0291754429 + - 6.701e-07 + - - 1.1240013283 + - 1.2124123142 + - -8.27e-08 + - - -0.26341338 + - 1.1912114243 + - -8.763e-07 + - - -0.9321934797 + - -0.0257161683 + - -6.145e-07 + - - -0.2182050337 + - -1.2170505364 + - -4.613e-07 + - - 1.1659317156 + - -1.1821886083 + - 1.545e-07 + - - -2.2953762749 + - -0.1109780771 + - -7.582e-07 + - - 2.9277263605 + - 0.049120721 + - 1.661e-06 + - - 1.6403008579 + - 2.1638362307 + - -1.31e-07 + - - -0.8264592181 + - 2.1182583533 + - -2.1885e-06 + - - -0.7608159304 + - -2.1528654961 + - -4.88e-08 + - - 1.7195227968 + - -2.1124544816 + - 8.433e-07 + - - -2.6715108139 + - 0.7748660786 + - 1.31908e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index 985d4b447f..6195a6c0bf 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.50340644053809 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8199082435 + - 3.3014e-06 + - 0.0 + - - 1.0942295132 + - 1.1930062922 + - 0.0 + - - -0.2862860716 + - 1.2056686253 + - 0.0 + - - -1.0713479953 + - -1.2124e-06 + - 0.0 + - - -0.2862788624 + - -1.2056675295 + - 0.0 + - - 1.0942360746 + - -1.1930053337 + - 0.0 + - - -2.3362615933 + - -4.0007e-06 + - 0.0 + - - 2.9035806607 + - 6.3978e-06 + - 0.0 + - - 1.629284426 + - 2.1402567066 + - 0.0 + - - -0.8294225548 + - 2.145642044 + - 0.0 + - - -0.8294107019 + - -2.1456442555 + - 0.0 + - - 1.6292955038 + - -2.1402537477 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 82b13321eb..0aa2c505e5 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -14,6 +14,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.681595140616244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7718368497 + - 4.0376e-06 + - 0.0 + - - 1.0795044982 + - 1.220280654 + - 0.0 + - - -0.2877451221 + - 1.2360571833 + - 0.0 + - - -1.042475229 + - -2.4254e-06 + - 0.0 + - - -0.2877374994 + - -1.2360575654 + - 0.0 + - - 1.0795119326 + - -1.2202781871 + - 0.0 + - - -2.2869004498 + - -3.5758e-06 + - 0.0 + - - 2.8540327634 + - 7.025e-06 + - 0.0 + - - 1.6367741768 + - 2.1481176374 + - 0.0 + - - -0.8548899455 + - 2.1573820474 + - 0.0 + - - -0.8548741778 + - -2.1573884249 + - 0.0 + - - 1.6367882016 + - -2.148111861 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index cb3728b56e..c8e6a3beed 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -13,6 +13,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 82.12041235200469 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2201485883 + - -0.7674131287 + - 0.0 + - - 1.2069825322 + - 0.6277344084 + - 0.0 + - - 2.4599e-06 + - 1.3152130691 + - 0.0 + - - -1.2069753175 + - 0.627744368 + - 0.0 + - - -1.2201563678 + - -0.7674063133 + - 0.0 + - - -3.4533e-06 + - -1.3870276701 + - 0.0 + - - 2.1517302444 + - -1.3183674021 + - 0.0 + - - 2.1427253604 + - 1.1730684367 + - 0.0 + - - 1.02157e-05 + - 2.3975111162 + - 0.0 + - - -2.1427154102 + - 1.1730767238 + - 0.0 + - - -2.1517410611 + - -1.3183572751 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 1ddd592ee4..8167d9dc24 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.50782034550529 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2435911071 + - 0.2647401477 + - 0.0357037926 + - - 1.345359762 + - 1.3217762898 + - -0.0450160732 + - - -0.0166634151 + - 1.0797690414 + - -0.0939107338 + - - -0.5103139181 + - -0.2247692826 + - -0.0575872232 + - - 0.4016955426 + - -1.2758981961 + - 0.011314102 + - - 1.7670826249 + - -1.0364782868 + - 0.0614511684 + - - -1.9527348908 + - -0.5299531981 + - -0.0909183406 + - - -2.9457849833 + - 0.3288396779 + - 0.1049750033 + - - 3.3081393121 + - 0.4571461985 + - 0.0713187652 + - - 1.7111072901 + - 2.3402573558 + - -0.0771169898 + - - -0.7024530704 + - 1.9132807784 + - -0.1742647597 + - - 0.0314397725 + - -2.2944408091 + - 0.0310480451 + - - 2.4581995397 + - -1.8675480527 + - 0.1186326295 + - - -2.1964778736 + - -1.5711854369 + - -0.2809881594 + - - -3.9762137711 + - 0.0036166889 + - 0.0613220399 + - - -2.772179766 + - 1.3750076693 + - 0.3239317675 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 91f174f496..60fcaed37e 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 273.1073985457196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2684697547 + - -0.8166405487 + - 0.0 + - - 1.2082938953 + - 0.606806686 + - 0.0 + - - 0.0001246194 + - 1.2879981232 + - 0.0 + - - -1.2081411516 + - 0.6069423087 + - 0.0 + - - -1.2686712384 + - -0.81638491 + - 0.0 + - - -0.0001098223 + - -1.1703545972 + - 0.0 + - - 2.1768127853 + - -1.4000517554 + - 0.0 + - - 2.1619751194 + - 1.1202038169 + - 0.0 + - - 0.0002225586 + - 2.3687399523 + - 0.0 + - - -2.1616843109 + - 1.1205574735 + - 0.0 + - - -2.1771224937 + - -1.3996518591 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 0a5ff538ab..66709c711e 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.65437123941861 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4942050495 + - - 0.0 + - 0.0 + - 1.6669154048 + - - -1.4438618007 + - 0.0 + - -0.4794285066 + - - 1.4438618007 + - -0.0 + - -0.4794285066 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 7574bc1dc7..8882e76d85 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.044823558670963 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3721363542 + - -0.0603466099 + - 0.3174299591 + - - 0.7984966823 + - 1.1727280501 + - -0.2078613218 + - - -0.6554668686 + - 1.2856223671 + - 0.2285603277 + - - -1.4468333625 + - 0.0636276609 + - -0.2330456058 + - - -0.7663448384 + - -1.2231107551 + - 0.2285739461 + - - 0.6924904132 + - -1.23828141 + - -0.207683072 + - - 2.3605875228 + - -0.1035411985 + - 0.1085573812 + - - 0.8411298902 + - 1.2078259287 + - -1.3109162502 + - - 1.3775086413 + - 2.0166898708 + - 0.170490739 + - - -1.0932905404 + - 2.2019161092 + - -0.173542206 + - - -0.6877297478 + - 1.3542822826 + - 1.3196013811 + - - -2.4738868201 + - 0.1087496199 + - 0.1350987771 + - - -1.5024321934 + - 0.0659837296 + - -1.3277727798 + - - -1.2831117175 + - -2.097291275 + - -0.1739058381 + - - -0.8045017533 + - -1.2884907792 + - 1.3196353202 + - - 1.1946787054 + - -2.1301251586 + - 0.1702560875 + - - 0.7320413778 + - -1.2770883386 + - -1.3107779708 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 22482a665f..4b89705f2e 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.508752520074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1177392816 + - -1.0483e-06 + - -2.2934e-06 + - - -0.199783668 + - 4.4488e-06 + - 1.24399e-05 + - - -1.4788909668 + - -1.9305e-06 + - -6.9973e-06 + - - 1.6828114961 + - 0.9265745886 + - -9.4479e-06 + - - 1.6828006233 + - -0.9265834084 + - -9.4473e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index f63dc82876..9da0896e96 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.77462628005094 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9644557292 + - -0.0384235024 + - 0.0671663318 + - - 0.6749844989 + - 0.749891151 + - -0.0848309602 + - - -0.5565885461 + - -0.1359338916 + - -0.0163146257 + - - -1.7416457959 + - 0.5329742181 + - 0.0610308391 + - - -0.5042447363 + - -1.348299226 + - -0.0350028593 + - - 2.0385056165 + - -0.8057370878 + - -0.7011143165 + - - 1.9993630263 + - -0.541462946 + - 1.0326220347 + - - 2.8279416827 + - 0.621898307 + - -0.011703781 + - - 0.6506003054 + - 1.2696303281 + - -1.0473462615 + - - 0.5934389986 + - 1.5237940964 + - 0.6831373403 + - - -2.5932785743 + - -0.000450296 + - 0.0561854682 + - - -1.7882026854 + - 1.5346993378 + - 0.0449020413 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index 58721ff151..52f8b79fc2 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.144317263312114 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2652093736 + - -0.25990258 + - -1.2614e-06 + - - -4.56e-08 + - 0.5889218925 + - 1.7768e-06 + - - -1.2652095286 + - -0.2599025422 + - 2.2054e-06 + - - 1.3012448782 + - -0.905062343 + - -0.8804812609 + - - 1.3017518112 + - -0.9043183512 + - 0.8810018816 + - - 2.1648078083 + - 0.3567751882 + - -0.0005207417 + - - 1.28764e-05 + - 1.2452561852 + - 0.8741521712 + - - -1.25767e-05 + - 1.2452548352 + - -0.874149832 + - - -2.1648083322 + - 0.3567747579 + - 0.0003108347 + - - -1.3016404213 + - -0.9044541357 + - -0.880906314 + - - -1.30135484 + - -0.904926758 + - 0.8805769368 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index c783e8375a..35db9a7eb9 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.925933267098184 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2278543457 + - -0.1619407523 + - 1.058e-07 + - - -0.1350853073 + - 0.4559337079 + - 3.5498e-06 + - - -1.2727201371 + - -0.2219535597 + - -8.55e-08 + - - 1.1673312239 + - -1.2504053852 + - 0.0001124321 + - - 1.7986439299 + - 0.1511969531 + - 0.8768777776 + - - 1.7985494706 + - 0.1510174079 + - -0.8770042802 + - - -0.1719868635 + - 1.5419980256 + - -1.6858e-06 + - - -2.2310925365 + - 0.2803712323 + - -7.7335e-06 + - - -1.2817386326 + - -1.3064146094 + - 2.0694e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index e3e33ebdca..49d86bd3fb 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.67855656109267 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4297034002 + - -0.5019173161 + - 8.8876e-05 + - - 0.5444441521 + - 0.7315177611 + - -0.000142238 + - - -0.9264651535 + - 0.4221309229 + - 0.000159555 + - - -1.3889027516 + - -0.6878619269 + - -0.0001049424 + - - 1.235899333 + - -1.1170125024 + - 0.8778773913 + - - 1.2343637476 + - -1.1184113638 + - -0.8763680537 + - - 2.4824225145 + - -0.2211050314 + - -0.0010307326 + - - 0.7342044634 + - 1.3711453311 + - -0.8694541545 + - - 0.7345701253 + - 1.3717885821 + - 0.8686012043 + - - -1.5963325633 + - 1.3061021924 + - 0.0005767267 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index ea395b3739..308cb35aef 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.61713988813867 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2186561476 + - -0.2407013277 + - -0.0219834402 + - - -0.0808877942 + - 0.5556121723 + - 0.0289893259 + - - -1.2948405409 + - -0.2960900622 + - -0.0177463317 + - - 1.2736423548 + - -0.9437474168 + - 0.8110886219 + - - 2.0887834528 + - 0.4137587118 + - 0.0335827057 + - - 1.2860678749 + - -0.8152402605 + - -0.9469523674 + - - -0.0926997223 + - 1.1684122873 + - 0.9428211843 + - - -0.1066526894 + - 1.2832022295 + - -0.790469834 + - - -2.2730328932 + - 0.1381198242 + - -0.165895121 + - - -1.2336752529 + - -1.3574300702 + - 0.1802674863 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index dabd3321bc..58ba899d29 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.32272540304741 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.5002201455 + - 0.1003313123 + - 0.1475479502 + - - -0.1504987253 + - -0.0438156871 + - -0.4892430884 + - - 1.0350521114 + - 0.6151621044 + - 0.056391241 + - - 0.8219103564 + - -0.7822238632 + - 0.2477708775 + - - -1.3950489519 + - 0.3308578026 + - 1.2076805482 + - - -2.0712047229 + - -0.8238459099 + - 0.0501010388 + - - -2.0653948708 + - 0.901123697 + - -0.3322367544 + - - -0.147768052 + - -0.2717738831 + - -1.5523830144 + - - 0.934131946 + - 1.2211765332 + - 0.9512976606 + - - 1.8640023568 + - 0.8701862886 + - -0.5948031156 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 7059981b24..9135cda998 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.79691623491209 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2390901184 + - -1.99869e-05 + - -2.32176e-05 + - - -0.2199611915 + - 0.000155129 + - -8.71927e-05 + - - -1.4176940777 + - -3.14496e-05 + - 1.84037e-05 + - - 1.6236207373 + - -0.0998973759 + - 1.014683267 + - - 1.6243685479 + - 0.9285702197 + - -0.4207388348 + - - 1.6238864414 + - -0.8291434755 + - -0.593443538 + - - -2.4804848217 + - -0.0001515233 + - 5.11454e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index 10afa1c71a..ab02e8a3df 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.01089078618688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2649463489 + - -0.0271756583 + - -0.0381844928 + - - -5.685e-07 + - 5.843e-07 + - -0.0382338274 + - - -1.2649461524 + - 0.0271771558 + - -0.0381834896 + - - 2.3273888733 + - -0.0491504798 + - -0.0380528324 + - - -2.3273885014 + - 0.0491483979 + - -0.0380533634 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index e2656378df..97c7f7fc97 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.35635788858987 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1361537965 + - 0.7174562553 + - 0.0 + - - 0.0003060699 + - 1.4105496613 + - 0.0 + - - -1.1358847961 + - 0.7179315491 + - 0.0 + - - -1.1909674507 + - -0.6682425851 + - 0.0 + - - -0.0002404796 + - -1.3763166302 + - 0.0 + - - 1.1906662858 + - -0.6687196832 + - 0.0 + - - 2.0502000583 + - 1.3012369383 + - 0.0 + - - -2.0497836001 + - 1.30189739 + - 0.0 + - - -2.1465315387 + - -1.1749646788 + - 0.0 + - - -0.0004389978 + - -2.4589781091 + - 0.0 + - - 2.1460474534 + - -1.1756926039 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 3fb7711eaf..549543ae29 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.36238948381949576 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0017147906 + - -1.1642739654 + - -0.3573476634 + - - -1.1531076213 + - -0.4458551112 + - 0.1742967955 + - - -0.7754162686 + - 1.0213633001 + - -0.0582519668 + - - 0.7720828253 + - 1.0239744483 + - -0.0574364526 + - - 1.154661509 + - -0.4423347979 + - 0.1736747629 + - - 0.0033039901 + - -2.1401529827 + - -0.0898239616 + - - -2.067510411 + - -0.738727059 + - -0.3416246049 + - - -1.2947832732 + - -0.6278356743 + - 1.2510706929 + - - -1.1564354375 + - 1.3604821048 + - -1.0207302905 + - - -1.1951650046 + - 1.6704995618 + - 0.7093058137 + - - 1.1887260502 + - 1.6733843031 + - 0.7115847558 + - - 1.1530556331 + - 1.3659017679 + - -1.0189297537 + - - 1.2979492503 + - -0.6246258505 + - 1.2501685631 + - - 2.0695330013 + - -0.731895449 + - -0.3432864046 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index 6df7a108c8..1db3a021c6 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.719829676971074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2510995882 + - -0.5849420423 + - 0.615293634 + - - -1.6008678129 + - 0.1771442301 + - -0.5275712629 + - - -0.0920977582 + - 1.0433728393 + - -0.0356958733 + - - 1.0556123182 + - -0.3071103925 + - -0.0784258856 + - - 2.454062102 + - 0.0728393418 + - 0.3374842836 + - - 0.7456175798 + - -1.4231305779 + - -0.4079261137 + - - -3.162747415 + - -1.0750239934 + - 0.2689085046 + - - -2.5120586181 + - 0.0849965092 + - 1.4346090064 + - - -1.5767951107 + - -1.3516824434 + - 0.9934378131 + - - -1.3302271869 + - -0.4904377993 + - -1.3440856246 + - - -2.2604150709 + - 0.950245489 + - -0.9215276864 + - - 2.5582250871 + - 1.141501324 + - 0.5150011238 + - - 3.1461382169 + - -0.2442511775 + - -0.4417784371 + - - 2.7002614756 + - -0.4718555368 + - 1.249293568 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index 156690c939..f20a5cc0a0 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.189076533406556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.579149335 + - -1.2783758372 + - 0.7377414967 + - - 1.3085515858 + - -0.16522502 + - -0.2628029682 + - - 2.5157735138 + - 0.7425783426 + - -0.4573805974 + - - -0.0929849251 + - 0.8681622476 + - 0.2678053042 + - - -1.4507136872 + - -0.1816243206 + - -0.1738231942 + - - -1.3126330663 + - -1.2461173543 + - -0.7204828839 + - - -2.7964757772 + - 0.379158445 + - 0.2110495709 + - - 0.7035686339 + - -1.9127946625 + - 0.8624261808 + - - 2.403956064 + - -1.901311734 + - 0.3841611079 + - - 1.8560743153 + - -0.8630066227 + - 1.708476759 + - - 1.0019150261 + - -0.5966596636 + - -1.2158062323 + - - 2.7981820257 + - 1.2263339893 + - 0.4799468951 + - - 3.3670485728 + - 0.1496917261 + - -0.7955611435 + - - 2.3203268667 + - 1.5178190325 + - -1.1978150301 + - - -3.1808669449 + - -0.2054596586 + - 1.0478727636 + - - -2.7396279871 + - 1.4254832791 + - 0.5049532423 + - - -3.4794630618 + - 0.2591775282 + - -0.6283821864 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index a1cf4a4f65..e76a9027b5 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -193.80583227397122 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.6561611684 + - -0.2229828144 + - 0.4823052784 + - - -1.5085646756 + - -0.0786087477 + - -0.2067522645 + - - -1.205050862 + - -0.7952962463 + - -1.1228001749 + - - -0.6976895414 + - 1.0879481223 + - 0.2923676042 + - - 0.6969210494 + - 1.0861188279 + - -0.3008064336 + - - 1.5087991071 + - -0.0757752145 + - 0.2076107814 + - - 1.2081433192 + - -0.7824598499 + - 1.1323276844 + - - 2.653895893 + - -0.2281242945 + - -0.4838478081 + - - -3.1199509702 + - -0.9814871889 + - 0.0974900642 + - - -1.2348725177 + - 1.9993694918 + - 0.0217621976 + - - -0.6686268359 + - 1.0439131441 + - 1.3806684628 + - - 1.2333925399 + - 2.0000054563 + - -0.0370712296 + - - 0.6680388007 + - 1.0337385993 + - -1.3887164762 + - - 3.1186058925 + - -0.9827317884 + - -0.0925309828 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index fca87a1495..b951b87879 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.4406511207303 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9549818547 + - -0.208167747 + - -0.0002175346 + - - 1.8702699887 + - 0.1644829008 + - -1.4135e-06 + - - 0.4757201468 + - 0.6037377731 + - 0.0001778478 + - - -0.4757163677 + - -0.6037254251 + - 0.0001778553 + - - -1.8702688121 + - -0.1644793022 + - -1.418e-06 + - - -2.9549878339 + - 0.2081504869 + - -0.000217533 + - - 0.3007934405 + - 1.2244582655 + - -0.8784424184 + - - 0.3009524883 + - 1.224348565 + - 0.878906538 + - - -0.3009464331 + - -1.224336006 + - 0.8789062879 + - - -0.3007873746 + - -1.2244456832 + - -0.8784421647 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 18ec86506c..39e2ed411f 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.60039291700086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0789580623 + - - 0.0 + - 0.0 + - -1.2633289964 + isotopes: + - 32 + - 1 + symbols: + - S + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index c16594889d..b453961ec5 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 F u0 p3 c0 {1,S} 7 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -297.48765622791586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.5468355275 + - -1.2310281003 + - 0.8039157298 + - - -1.4414386787 + - 0.6183114332 + - -0.0335268635 + - - 0.2906166528 + - 0.7504321669 + - 1.3463879375 + - - 1.4414386787 + - -0.6183114332 + - 0.0335268635 + - - -0.2906166528 + - -0.7504321669 + - -1.3463879375 + - - 0.5468355275 + - 1.2310281003 + - -0.8039157298 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index ae17d94756..cd9cced2df 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -69.90275042849869 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2315520489 + - 0.0 + - 0.3618033241 + - - -0.0 + - -0.0 + - -0.3618033241 + - - -1.2315520489 + - 0.0 + - 0.3618033241 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 945c0b7c15..a7e1b41013 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.1813949915027635 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4931962329 + - - 0.0 + - 0.0 + - -0.9863924658 + isotopes: + - 32 + - 16 + symbols: + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index 7dd5818885..9048676ac5 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,D} 4 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -94.03418321784213 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 5.62218e-05 + - - 0.0 + - 0.0 + - -1.4189793634 + - - -1.2288953849 + - 0.0 + - 0.7094334599 + - - 1.2288953849 + - 0.0 + - 0.7094334599 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index 020ab613c6..ad361175cc 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -174.24749586787294 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0391834876 + - -0.6594088838 + - 0.8390121014 + - - -1.3566e-06 + - 7.1397e-06 + - -0.1545256749 + - - -0.6349436885 + - 1.0777908912 + - -0.8209723401 + - - 1.0391924876 + - 0.659335317 + - 0.8390598479 + - - 0.6349355502 + - -1.0777197161 + - -0.8210687021 + - - -1.6980590674 + - 0.0042020996 + - 1.0920938034 + - - 1.6980738799 + - -0.0042972 + - 1.0920697391 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 4f3d42149d..b83e086a9f 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 O u0 p2 c0 {3,D} 5 O u0 p2 c0 {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.21660789710232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.721e-07 + - -1.174990908 + - -1.2449446836 + - - -5.95e-07 + - -0.5010881548 + - -2.339e-07 + - - -1.5441352603 + - 0.7887459523 + - 4.232e-07 + - - 1.5441375384 + - 0.7887432996 + - 1.6019e-06 + - - -3.3789e-06 + - -1.1749974426 + - 1.2449408482 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index 5e32e0b78f..cf1d7f5cc0 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 Cl u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.524688225899368 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.20955e-05 + - 0.0004819846 + - 0.0002048507 + - - 0.6123786853 + - -1.1980366087 + - 1.1437719354 + - - -1.3644586633 + - 0.8592110551 + - 0.7208199874 + - - 1.281952125 + - 1.1510343381 + - -0.3890519514 + - - -0.5298502309 + - -0.8123788967 + - -1.4756122716 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index 63430f9267..d69732db19 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 C u0 p0 c0 {1,S} {2,S} {6,D} 6 C u0 p0 c0 {3,S} {4,S} {5,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -162.10642123579225 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.658438466 + - 3.5171e-06 + - 4.471e-07 + - - -0.6584165481 + - 1.39643e-05 + - 4.538e-07 + - - -1.3838012542 + - -1.0987585292 + - 4.791e-07 + - - -1.3837845952 + - 1.0987973827 + - 3.358e-07 + - - 1.383805727 + - -1.098780469 + - 3.358e-07 + - - 1.3838238978 + - 1.0987754423 + - 4.786e-07 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 5b902001f3..f45f1ba1ab 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -225.5312362622876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.68632e-05 + - -4.4503e-06 + - 3.48319e-05 + - - -0.1635155956 + - 0.2742434228 + - -1.2833374863 + - - -0.9279177136 + - 0.6244066424 + - 0.7058561539 + - - -0.1058550764 + - -1.30468219 + - 0.18896323 + - - 1.1972704768 + - 0.4060350916 + - 0.3884948811 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 5fccebced3..6d3dd2975e 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.96758678650739 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2581394684 + - -0.1281796339 + - 0.216397567 + - - -0.87406592 + - -0.2269209229 + - -0.4006373192 + - - -0.0334147617 + - -1.3770226618 + - 0.1429619849 + - - 1.4184217874 + - -1.0568925698 + - -0.1833896572 + - - 1.6535451423 + - 0.3721223938 + - 0.2966131041 + - - 0.1167399654 + - 1.2828852017 + - -0.0747923284 + - - -2.8337201321 + - -1.0310678115 + - -0.0009474331 + - - -2.184454131 + - -0.012293349 + - 1.2987770519 + - - -2.811693032 + - 0.7240194505 + - -0.1784590923 + - - -0.9661340421 + - -0.330542284 + - -1.4842199769 + - - -0.1656108366 + - -1.4338551414 + - 1.228290953 + - - -0.3574810562 + - -2.3291687681 + - -0.2830276413 + - - 2.1150568151 + - -1.7520014489 + - 0.288135025 + - - 1.5719857446 + - -1.1108688782 + - -1.2641456847 + - - 2.4885597825 + - 0.8517845051 + - -0.210108502 + - - 1.8375707641 + - 0.3991908667 + - 1.3707084771 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index ac848e8955..60e2747f15 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.620822714961584 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1739816821 + - -0.76203059 + - 0.2020835868 + - - 1.2470525504 + - 0.6952483823 + - -0.2258737752 + - - -0.0033637746 + - 1.4387492069 + - 0.2369398919 + - - -1.2503522718 + - 0.6894796053 + - -0.2258566812 + - - -1.1703666203 + - -0.7674083753 + - 0.2020653707 + - - 0.0032840444 + - -1.3932508464 + - -0.2872944839 + - - 2.0149908021 + - -1.3356575482 + - -0.1860517256 + - - 1.1925729407 + - -0.8288667618 + - 1.3008092204 + - - 2.1507607015 + - 1.152355247 + - 0.1842014501 + - - 1.3221106392 + - 0.7378670081 + - -1.3162972149 + - - -0.0057155439 + - 2.4651011807 + - -0.1346440407 + - - -0.0034720588 + - 1.4960474983 + - 1.3313082479 + - - -2.1561561618 + - 1.1422986438 + - 0.1843630298 + - - -1.3257579812 + - 0.7318639995 + - -1.3162673367 + - - -2.0086980322 + - -1.3449809106 + - -0.1860091548 + - - -1.1886170553 + - -0.8342509614 + - 1.3007930377 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index f06610a5be..8251dc5e74 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.91301212926059 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.708169718 + - 1.99527e-05 + - -0.1669614924 + - - 0.979144753 + - 1.272447984 + - 0.2581201831 + - - -0.4217249643 + - 1.3612122349 + - -0.332387188 + - - -1.4874386724 + - -2.46824e-05 + - 0.2001606956 + - - -0.4216734646 + - -1.3612150281 + - -0.3323927247 + - - 0.9791860944 + - -1.2724206705 + - 0.2581260675 + - - 2.7175995658 + - 3.46783e-05 + - 0.249781499 + - - 1.8213053743 + - 1.8145e-05 + - -1.2574959131 + - - 0.9077659108 + - 1.3083596713 + - 1.3488382968 + - - 1.5548021125 + - 2.146979929 + - -0.0581298677 + - - -0.3763065437 + - 1.3706633397 + - -1.425034828 + - - -0.9256323197 + - 2.2747956163 + - -0.0165990996 + - - -0.925560741 + - -2.2748168742 + - -0.0166381098 + - - -0.3762409086 + - -1.3706320162 + - -1.4250395865 + - - 0.9078067005 + - -1.3083368977 + - 1.3488443392 + - - 1.5548667878 + - -2.1469375114 + - -0.0581269324 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index b4498ec425..80af8d1777 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.710813000302236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4655551228 + - 0.1935529835 + - 0.0418055762 + - - -1.009863768 + - 0.0052065825 + - -0.3581350903 + - - -0.1236895345 + - 1.1632013151 + - 0.095061293 + - - 1.595791327 + - 0.5637996754 + - 0.0236228634 + - - 1.1107966897 + - -1.1927438224 + - -0.1114843901 + - - -0.3702795544 + - -1.2455204826 + - 0.2381044348 + - - -2.5601948176 + - 0.2495994058 + - 1.1291241395 + - - -2.8778111413 + - 1.1121406166 + - -0.3786244714 + - - -3.0797344058 + - -0.6382980975 + - -0.3064241711 + - - -0.9400482464 + - -0.066974666 + - -1.4493925769 + - - -0.2287004792 + - 2.0377978578 + - -0.5453456344 + - - -0.3703520506 + - 1.4519204817 + - 1.1187041084 + - - 1.285989277 + - -1.5374037194 + - -1.1306865264 + - - 1.7236488834 + - -1.7864407915 + - 0.5638776572 + - - -0.4977233914 + - -1.2257809707 + - 1.3250786051 + - - -0.8361871198 + - -2.1595343804 + - -0.136387885 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index a317848818..fe282b1cb8 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.26742279678904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.001971905 + - -1.2450085745 + - 0.0045015345 + - - -1.1626196346 + - -0.4226244386 + - 0.1314091399 + - - -0.724638004 + - 0.9909379936 + - -0.2310190873 + - - 0.7299290773 + - 0.9864210018 + - 0.2336208938 + - - 1.1595497427 + - -0.426949582 + - -0.1370897228 + - - -1.5252605368 + - -0.4698138175 + - 1.1641437131 + - - -1.9412381121 + - -0.8143615087 + - -0.5242579521 + - - -1.334172415 + - 1.7548444395 + - 0.2496026131 + - - -0.7755467377 + - 1.1398053224 + - -1.3117039383 + - - 1.3427340025 + - 1.7501666349 + - -0.2431239827 + - - 0.7822520656 + - 1.128211157 + - 1.3152027983 + - - 1.9448346495 + - -0.8236095359 + - 0.5073595088 + - - 1.5088452358 + - -0.471883944 + - -1.1747623779 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 1506c974ff..5d1412cec5 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.8362923640881395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2728790457 + - -0.7090341317 + - 0.2797647884 + - - 1.2729141922 + - 0.70901026 + - -0.2797058211 + - - -0.0550107695 + - 1.3298057467 + - 0.1394097056 + - - -1.2992400011 + - -7.334e-07 + - 2.84214e-05 + - - -0.0550124251 + - -1.3297861514 + - -0.1395110309 + - - 1.3335021917 + - -0.6716842043 + - 1.370510087 + - - 2.116662034 + - -1.2981951776 + - -0.0831527839 + - - 2.1166637362 + - 1.2981661565 + - 0.0832970566 + - - 1.3336639276 + - 0.671644299 + - -1.370442883 + - - -0.0152209253 + - 1.6804815769 + - 1.1706841397 + - - -0.3484250776 + - 2.1610880348 + - -0.4987403721 + - - -0.3484709586 + - -2.1611707611 + - 0.4984860958 + - - -0.0151551706 + - -1.6802925317 + - -1.1708419346 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index 216a467451..e651d503bf 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.687887343201753 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4064944281 + - -0.2246210124 + - 0.3598536304 + - - 1.1508486781 + - 0.4421656131 + - 0.0688112566 + - - 1.3026822312 + - 1.6710347635 + - -0.6989294852 + - - 2.25246e-05 + - -0.293050279 + - 2.4658e-06 + - - -5.21782e-05 + - -1.9602537158 + - 7.65731e-05 + - - -1.1507800555 + - 0.4422190046 + - -0.068900253 + - - -2.4064113932 + - -0.2245350245 + - -0.3601233365 + - - -1.3027288521 + - 1.6709025214 + - 0.6991219019 + - - 3.130801077 + - 0.5336502681 + - 0.6592182652 + - - 2.7880997087 + - -0.7652887785 + - -0.5114132113 + - - 2.2726458094 + - -0.9381365752 + - 1.1674397426 + - - 2.0794668809 + - 1.5286539335 + - -1.4551856004 + - - 1.594381723 + - 2.509613028 + - -0.0622352261 + - - 0.376662629 + - 1.9191032868 + - -1.2085254554 + - - -2.7881206652 + - -0.7652784476 + - 0.5110511126 + - - -3.1306781265 + - 0.5337838674 + - -0.659465404 + - - -2.2724945039 + - -0.937954829 + - -1.1677821384 + - - -0.3767193257 + - 1.9190349236 + - 1.208705457 + - - -2.0794261525 + - 1.5282434424 + - 1.4554202037 + - - -1.5946181933 + - 2.509557196 + - 0.0626190014 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index cf0e19ed0c..c809023e7b 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.649541212598804 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0841613557 + - -0.0643154728 + - 0.0 + - - -0.3374280147 + - 0.1290918712 + - -1.1419406816 + - - -1.3274576845 + - -0.154011201 + - 0.0 + - - -0.3374280147 + - 0.1290918712 + - 1.1419406816 + - - -0.3976343409 + - 1.1477232741 + - -1.5224945446 + - - -0.3449902792 + - -0.571016134 + - -1.9732410045 + - - -1.6157233361 + - -1.2045354319 + - 0.0 + - - -2.2317263461 + - 0.4551337021 + - 0.0 + - - -0.3976343409 + - 1.1477232741 + - 1.5224945446 + - - -0.3449902792 + - -0.571016134 + - 1.9732410045 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 507e394ed4..7db4e943fc 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.41217329766247 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7991664389 + - -0.7399582804 + - -4.47768e-05 + - - 0.7993795811 + - 0.7397761087 + - -2.23334e-05 + - - -0.8510860791 + - 0.000148493 + - 0.0001279156 + - - 1.0786839045 + - -1.2482767585 + - 0.9127042548 + - - 1.0785035698 + - -1.2482487373 + - -0.9128648079 + - - 1.078864047 + - 1.2480134108 + - -0.9128267544 + - - 1.0790440975 + - 1.2479859849 + - 0.9127420896 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index 04318328a3..6598c2503d 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.170750518884891 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2333059776 + - -1.1006991969 + - 0.0003397298 + - - 0.2752236762 + - 0.0592098182 + - 0.0072352037 + - - -1.3576078507 + - -0.118412449 + - -0.0001565369 + - - 0.86793397 + - 1.2639490444 + - 0.0001130605 + - - 2.0012671943 + - -0.9732692239 + - 0.7664507234 + - - 1.7312998264 + - -1.1528370933 + - -0.9705612675 + - - 0.6993303411 + - -2.0287003918 + - 0.1710341079 + - - 0.2947591952 + - 2.0899860059 + - -0.0179323679 + - - 1.8683533412 + - 1.3607128476 + - 0.0072723703 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index 1cd46f8015..a69d1a0ee0 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.957249288770075 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1830525139 + - 4.168e-07 + - 0.0 + - - -0.0037739364 + - 1.229481868 + - 0.0 + - - -1.2621810479 + - 0.7112280912 + - 0.0 + - - -1.2621801025 + - -0.7112289158 + - 0.0 + - - -0.0037721477 + - -1.2294812462 + - 0.0 + - - 0.2869417124 + - 2.2673991308 + - 0.0 + - - -2.1556431756 + - 1.3181165023 + - 0.0 + - - -2.1556389586 + - -1.31812245 + - 0.0 + - - 0.2869436075 + - -2.267398635 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index b07d4c5362..6e4bab06bd 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.104669881154872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0427781671 + - -1.1422868548 + - 0.0474354297 + - - -0.3126059819 + - 1.3467e-06 + - 1.3681e-06 + - - -1.04279346 + - 1.1422773419 + - -0.0474289922 + - - 1.3464063547 + - 4.9971e-06 + - -5.911e-07 + - - -2.0057635814 + - -1.1435574018 + - -0.2447804221 + - - -0.5281367292 + - -1.9996815702 + - -0.04969848 + - - -2.0057895075 + - 1.1435291644 + - 0.2447517956 + - - -0.5281745769 + - 1.9996883651 + - 0.0496832927 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index 6779e87457..631f70ebc8 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.61759622060692 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8929753278 + - 0.0043711991 + - 0.000117087 + - - 1.1880531329 + - 1.2011464039 + - 2.60868e-05 + - - -0.1973537431 + - 1.1927861659 + - -0.0001219856 + - - -0.9067441446 + - -0.0065059164 + - -0.0001500222 + - - -0.1898341591 + - -1.1973321283 + - -0.0001199808 + - - 1.1990339743 + - -1.1950791605 + - 2.68523e-05 + - - -2.4117989328 + - -0.00248645 + - 0.000127996 + - - 2.975400758 + - 0.0090430621 + - 0.0001931476 + - - 1.7210413239 + - 2.1435778507 + - 2.12987e-05 + - - -0.7410227631 + - 2.1309915948 + - -0.0002545324 + - - -0.7257114347 + - -2.1394862421 + - -0.0002563782 + - - 1.7383037659 + - -2.133907006 + - 2.17241e-05 + - - -2.8027845764 + - 0.5167491415 + - -0.8765166548 + - - -2.8088230324 + - -1.0168850882 + - -0.004452279 + - - -2.8023927734 + - 0.508516005 + - 0.8818074729 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 4cad05d5aa..f54242f0c8 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 Cl u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.394458088699388 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -8.31585e-05 + - 0.0005735917 + - -0.2402961124 + - - 0.0843640595 + - -1.6777360051 + - 0.0282484232 + - - -1.496430756 + - 0.7657821377 + - 0.0282827505 + - - 1.4120960465 + - 0.9117514233 + - 0.028279219 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index fd2a4fbbf6..32d40a7ffb 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 F u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -114.90976771228493 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.06167e-05 + - -2.29132e-05 + - 0.3265604155 + - - 1.0963776249 + - -0.6120610642 + - -0.0725755693 + - - -0.0181261284 + - 1.2555164727 + - -0.0725656617 + - - -1.0782785743 + - -0.643440133 + - -0.0725657127 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index 8dca91fe3d..ee4b320676 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.817037871696482 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7337516145 + - 1.1664571773 + - -0.0621358794 + - - -0.000142307 + - 4.4553e-06 + - 0.3856756591 + - - -1.3773638425 + - 0.0520519125 + - -0.062216266 + - - 0.6436074659 + - -1.2185596492 + - -0.0621731643 + - - 0.2587719158 + - 2.0718283402 + - 0.3168682489 + - - 1.7545742162 + - 1.1315078556 + - 0.3194264595 + - - 0.7800140162 + - 1.2370070665 + - -1.1631953643 + - - -1.9239159968 + - -0.8113847168 + - 0.3184048654 + - - -1.4617232569 + - 0.0550476913 + - -1.1632280119 + - - -1.8570357641 + - 0.9543971691 + - 0.3180761389 + - - 0.6829333815 + - -1.292869122 + - -1.1632395676 + - - 0.1027097401 + - -2.0856203674 + - 0.318302796 + - - 1.6646964691 + - -1.2596417467 + - 0.3180066791 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index a318b3f4b1..702d2c1cc5 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.160347576589302 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9483391007 + - -0.8161192598 + - -0.3790592025 + - - -0.7309152509 + - 0.0187314889 + - -0.6750938386 + - - 0.5859963228 + - -0.2115464389 + - -0.0337154934 + - - -0.2515373971 + - 1.3286817795 + - 0.4998338063 + - - 0.7362153077 + - -1.2957438513 + - 1.0064833973 + - - 1.8138471574 + - -0.0129927779 + - -0.8917929498 + - - -2.8515214589 + - -0.2818783513 + - -0.6734613999 + - - -2.0296827224 + - -1.0483963168 + - 0.6805758034 + - - -1.9119140674 + - -1.7525205235 + - -0.9421479428 + - - -0.6689126851 + - 0.3558769251 + - -1.7057420099 + - - 1.6140508939 + - -1.1016011132 + - 1.6238067468 + - - 0.8775219305 + - -2.2640616078 + - 0.5173022439 + - - -0.1278074006 + - -1.356001187 + - 1.6629548326 + - - 1.6547225044 + - 0.7787654206 + - -1.6224798264 + - - 2.673936289 + - 0.2563924737 + - -0.2774480879 + - - 2.0533784513 + - -0.9394591581 + - -1.4216327391 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 9a91b878d4..e051427953 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.240145604851428 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1284744044 + - -0.2390582137 + - 0.1170085728 + - - 1.796e-06 + - 0.5963076375 + - 4.8864e-06 + - - -1.1284783819 + - -0.2390520861 + - -0.1170122461 + - - 1.309704478 + - -0.4727712567 + - -0.8065646027 + - - -1.3096870263 + - -0.472807445 + - 0.8065548973 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index 3553ec6cfa..5cf4acfa18 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u1 p2 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.273445114412171 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1399295743 + - -0.1114322948 + - 1.6537e-06 + - - -0.1577217401 + - 0.5403471914 + - -1.4393e-06 + - - -1.0900485982 + - -0.2981836798 + - 9.869e-07 + - - 0.8627261122 + - -1.0458497352 + - -9.6097e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index 9fae8e886c..96689f2783 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 O u0 p2 c0 {4,D} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.63534002445669 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1763043007 + - -0.170165251 + - 0.0 + - - -0.0953610342 + - 0.3529184841 + - 0.0 + - - -1.2193510447 + - -0.2281279107 + - 0.0 + - - 2.0319804083 + - 0.496320833 + - 0.0 + - - 1.3447741912 + - -1.2434412738 + - 0.0 + - - -0.1076058405 + - 1.4756243274 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index 425233d303..5db6870e81 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.20215644812099 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1642700672 + - -0.1708969811 + - 0.0 + - - -0.1348457551 + - 0.4072983044 + - 0.0 + - - -1.1613977297 + - -0.2659511201 + - 0.0 + - - 2.049845513 + - 0.4485477608 + - 0.0 + - - 1.2601717781 + - -1.2477531219 + - 0.0 + - - -0.1953813259 + - 1.5084063814 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index e176251aaf..d4a9f76039 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.46900602239752 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5738258476 + - -0.0249149616 + - 0.0 + - - -0.7568234591 + - 0.1936729341 + - 0.0 + - - 1.2964159268 + - 0.8014425667 + - 0.0 + - - 1.0660420618 + - -1.0158723603 + - 0.0 + - - -1.2644723198 + - -0.7981180409 + - 3.0e-10 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index ea9fa89c74..3dd73ec27e 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.5011023844495295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6439583688 + - -0.2753509623 + - 0.0001073325 + - - 0.5808290624 + - 0.5032574209 + - 8.13306e-05 + - - -1.0384770821 + - -0.1129713541 + - -0.0002356182 + - - 1.5624026012 + - -1.3532475786 + - -7.51781e-05 + - - 2.6295582969 + - 0.1695244937 + - 0.000317871 + - - 0.6217655595 + - 1.5829640258 + - 0.0002582839 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index c6043be935..3c3b899079 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.8738245915892061 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1316415852 + - 0.2240410229 + - 0.2099863385 + - - -0.9238533918 + - 0.2039462193 + - -0.3217461581 + - - -0.0393865818 + - -0.8080516464 + - -0.0527280438 + - - 1.2848509264 + - -0.486418878 + - 0.0036833288 + - - 1.8023017109 + - 0.724512969 + - 0.1490860297 + - - -2.8315537469 + - 0.9917794452 + - -0.0828791169 + - - -2.4414172828 + - -0.5251717629 + - 0.9250474615 + - - -0.5651374676 + - 0.9376486848 + - -1.0360907301 + - - 1.890568837 + - -1.3792701249 + - -0.0707878951 + - - 2.8761808446 + - 0.8317535841 + - 0.1726707587 + - - 1.1965055087 + - 1.6111853457 + - 0.2678066384 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index 6a04e0b576..3004aa8ba2 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.73329078971398 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1737675462 + - -0.1999483017 + - 0.0 + - - 0.022297658 + - 0.4345927723 + - 0.0 + - - -1.1522007194 + - -0.2230002431 + - 0.0 + - - 1.2208179028 + - -1.2797359262 + - 0.0 + - - 2.0893812915 + - 0.3713646243 + - 0.0 + - - -0.1167839449 + - 1.5075066665 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index 27751ed110..d0c929cfd0 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.50476302502007 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5852880692 + - -0.029509516 + - 0.0 + - - -0.7031801911 + - 0.1425708637 + - 0.0 + - - 1.2801895459 + - 0.804704432 + - 0.0 + - - 1.0269452848 + - -1.0269888058 + - 0.0 + - - -1.5997820992 + - -0.4560837126 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 324e5f4269..557388b8a0 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 98.64736968860524 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.813925504 + - -2.2279e-06 + - -0.0 + - - -0.4747776329 + - -4.652e-07 + - 0.0 + - - -1.0174298056 + - 0.9413378279 + - -0.0 + - - -1.0174574215 + - -0.9413216692 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 1978f97e35..b6c67910db 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.082689567805964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1171786926 + - - -0.7626165626 + - -0.0 + - -0.4687147703 + - - 0.7626165626 + - 0.0 + - -0.4687147703 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index 292a8ca3a4..fc8c3ca3b8 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.30697911557519614 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.660559508 + - 0.0 + - 0.96282001 + - - -1.6336645967 + - 0.0 + - -0.4510717871 + - - 0.660559508 + - -4.94e-08 + - 0.96282001 + - - 1.6336645967 + - 1.21e-08 + - -0.4510717871 + - - -1.2111768594 + - 0.0 + - 1.8912996787 + - - 1.2111768594 + - -9.16e-08 + - 1.8912996787 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 227112a106..42b5d8cdda 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.6143067232933068 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6610025451 + - -1.29702294 + - -0.0602744797 + - - -0.6610913269 + - -1.2969878054 + - 0.0603122351 + - - -1.4888193625 + - -0.0422874313 + - 0.1118851017 + - - -0.6886848519 + - 1.181082531 + - -0.3274762122 + - - 0.6887868591 + - 1.1809871195 + - 0.3275642773 + - - 1.4888057422 + - -0.042370871 + - -0.1120149827 + - - 1.1887039493 + - -2.2433692966 + - -0.1189430576 + - - -1.1888773716 + - -2.2432800511 + - 0.1191554708 + - - -2.3735430034 + - -0.1638732658 + - -0.5185014135 + - - -1.8668246444 + - 0.1020787655 + - 1.1307184876 + - - -1.2337811544 + - 2.0957929593 + - -0.0868881601 + - - -0.5655237317 + - 1.1594915255 + - -1.415278062 + - - 0.5656218242 + - 1.1591233945 + - 1.4153596079 + - - 1.2339822659 + - 2.0956931575 + - 0.0871710751 + - - 1.8665801362 + - 0.1019764007 + - -1.1309354515 + - - 2.3736640992 + - -0.1640372057 + - 0.5181658665 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index 76f2af0b19..a984e7dacb 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -86.53952517294539 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0737400349 + - -0.0282088601 + - 0.0701773202 + - - -0.8827500878 + - -0.0024811627 + - -0.003537396 + - - -0.1273094878 + - -1.1287874842 + - 0.0491745243 + - - 1.2626765021 + - -0.8145543719 + - -0.132281384 + - - 1.3970545624 + - 0.6647879399 + - 0.2220498926 + - - 0.025893332 + - 1.2009265921 + - -0.1688930706 + - - 1.8376227549 + - -1.4769481104 + - 0.5098460974 + - - 1.5268149148 + - -1.0107050339 + - -1.1740082385 + - - 2.2234890987 + - 1.1403186268 + - -0.3017529478 + - - 1.5584447525 + - 0.7801767116 + - 1.2943843215 + - - -0.0152774925 + - 1.5016752829 + - -1.2185934118 + - - -0.3399436989 + - 2.0293792931 + - 0.4312811708 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 132f29d527..ec1ed35dc5 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.900463126336874 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9412037411 + - 1.1022324231 + - -0.0960994155 + - - 9.31883e-05 + - 0.0002392689 + - 0.378627861 + - - 1.4253280681 + - 0.2638219236 + - -0.096101758 + - - -0.4840945502 + - -1.3660749035 + - -0.0959464916 + - - -1.9599707227 + - 0.9345659683 + - 0.2578738465 + - - -0.6170256716 + - 2.0823173277 + - 0.2587396074 + - - -0.9686024125 + - 1.1349622153 + - -1.1889670157 + - - 7.57909e-05 + - 0.0002487673 + - 1.474250398 + - - 2.1114594854 + - -0.5075024559 + - 0.2586106919 + - - 1.7901820279 + - 1.2298167229 + - 0.2579750842 + - - 1.4672162536 + - 0.2710481157 + - -1.1889929895 + - - -1.4952779638 + - -1.5748166398 + - 0.2580762013 + - - 0.1694567885 + - -2.1653760558 + - 0.2584009815 + - - -0.4982513662 + - -1.4065762382 + - -1.1888479809 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index 1834f8ab4c..99246cdc8a 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.266318853533107 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2616289415 + - 0.6765797389 + - 0.1023048536 + - - -1.04624e-05 + - -0.0585176282 + - -0.3512115872 + - - 1.2616929486 + - 0.6764581044 + - 0.1022190535 + - - -6.89347e-05 + - -1.4750964303 + - 0.0995916156 + - - -1.2834113204 + - 1.6939037875 + - -0.2919990565 + - - -2.1614593844 + - 0.161759033 + - -0.2380251101 + - - -1.2980440545 + - 0.7342235546 + - 1.1924226586 + - - -6.60311e-05 + - -0.0530583385 + - -1.4543365703 + - - 1.2836176192 + - 1.693743384 + - -0.2921719567 + - - 1.2981350437 + - 0.7341948224 + - 1.1923318875 + - - 2.1614470522 + - 0.1614844266 + - -0.2380813439 + - - -0.9272517078 + - -2.0215100814 + - 0.2056950833 + - - 0.9271251233 + - -2.0212832973 + - 0.2067407949 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index 4e122b6cd2..ea97804036 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.15377112035202 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0770845684 + - 0.0379621396 + - 0.1046197882 + - - 0.7481302506 + - 0.6798309283 + - -0.2756855379 + - - -0.4792685972 + - 0.0033301615 + - 0.3370051187 + - - -1.7407302099 + - 0.7937145783 + - 0.0041389686 + - - -0.6242556416 + - -1.4447612701 + - -0.1219005405 + - - 2.1854206224 + - -0.0195610579 + - 1.1904711889 + - - 2.9169040993 + - 0.6163201651 + - -0.2821452728 + - - 2.167527393 + - -0.9738215127 + - -0.292140774 + - - 0.75508519 + - 1.729706139 + - 0.0327355619 + - - 0.6371600581 + - 0.6827072723 + - -1.3662938202 + - - -0.3507650847 + - 0.0054472757 + - 1.42659433 + - - -1.6650272392 + - 1.8269152096 + - 0.3485240023 + - - -2.6229518558 + - 0.3469818291 + - 0.465987362 + - - -1.9050838425 + - 0.8132146081 + - -1.076975472 + - - -0.7075968416 + - -1.4918494417 + - -1.2118497626 + - - -1.5228586869 + - -1.8987151324 + - 0.2997095647 + - - 0.2264239659 + - -2.0578045795 + - 0.1763163097 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index 72b9844bf1..ae543e499b 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.688885149021665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2863435652 + - -0.1987139148 + - 0.0017157833 + - - 6.21e-08 + - 0.5404789787 + - -0.0309462311 + - - -1.286343511 + - -0.1987138533 + - 0.0017158396 + - - 1.3143840552 + - -0.9834823649 + - -0.7624705432 + - - 2.1423417246 + - 0.4568104887 + - -0.1539109413 + - - 1.4356889751 + - -0.7108442837 + - 0.9633796871 + - - -1.197e-07 + - 1.6167248582 + - 0.0710913908 + - - -1.4356847907 + - -0.7108517383 + - 0.9633763408 + - - -2.1423420447 + - 0.4568121324 + - -0.1539017473 + - - -1.3143884974 + - -0.9834763562 + - -0.7624765378 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index 4db1582122..10fffaeb97 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.2559540942785095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5164881178 + - -1.0255342859 + - 0.0046053434 + - - 1.2190699773 + - -0.262684821 + - -0.0071737836 + - - 0.0028678584 + - -0.9431758131 + - 0.0010600373 + - - -1.2129488004 + - -0.273232206 + - 0.0082717962 + - - -2.5144116087 + - -1.0290051403 + - -0.0058221405 + - - -1.2040259086 + - 1.1203009245 + - 0.0100755153 + - - -0.0058050011 + - 1.8127571418 + - -0.0001913904 + - - 1.2013800755 + - 1.1253983903 + - -0.0099103316 + - - 2.5105722841 + - -1.8241336389 + - -0.7382937184 + - - 2.6883813063 + - -1.4874628498 + - 0.9790622686 + - - 3.360602937 + - -0.3703749079 + - -0.2076374233 + - - 0.0068429641 + - -2.0290240565 + - 0.001822866 + - - -3.2176701562 + - -0.6150602999 + - 0.7176902162 + - - -2.3626018561 + - -2.0816623164 + - 0.2310918568 + - - -2.9864763277 + - -0.9726645183 + - -0.9889553938 + - - -2.1428828653 + - 1.662043951 + - 0.0186450717 + - - -0.008516841 + - 2.8957738964 + - -0.000399627 + - - 2.136060294 + - 1.6736195986 + - -0.0185163933 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index 18ac2ca24b..f7dda42ee7 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.048666955307805 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.945879263 + - -0.1194075613 + - -1.5567e-06 + - - 0.5613148248 + - 0.5151289885 + - 4.0046e-06 + - - -0.5613116578 + - -0.5151205554 + - 3.9178e-06 + - - -1.9458818856 + - 0.1194023408 + - -1.1966e-06 + - - 2.0865605905 + - -0.7495568927 + - -0.880754388 + - - 2.7343041877 + - 0.6340957458 + - -0.0002173112 + - - 2.0867307159 + - -0.7492337954 + - 0.8809547833 + - - 0.4522877045 + - 1.1639056937 + - 0.8748705083 + - - 0.4522764902 + - 1.16389981 + - -0.8748652357 + - - -0.4522716264 + - -1.1638850566 + - -0.8748700367 + - - -0.4522786377 + - -1.1639037177 + - 0.8748647957 + - - -2.0866798925 + - 0.7493598566 + - 0.880869681 + - - -2.7342936884 + - -0.6341148891 + - -4.33964e-05 + - - -2.0866391106 + - 0.7494139698 + - -0.8808404138 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index cb80addfe5..eab89815e9 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.665691846988878 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8753501211 + - -0.1337517772 + - 0.0126241147 + - - 0.503685417 + - 0.5246938108 + - -0.0429017894 + - - -0.6359520447 + - -0.4880379577 + - 0.0196763278 + - - -1.9852023964 + - 0.1274084702 + - -0.0051347681 + - - 1.9989750461 + - -0.7034378485 + - 0.9361150866 + - - 2.0112281706 + - -0.8250899767 + - -0.8217103721 + - - 2.6765213144 + - 0.6044465026 + - -0.0332928815 + - - 0.3969388347 + - 1.2303649686 + - 0.7862026317 + - - 0.4092971697 + - 1.1118300023 + - -0.9603531859 + - - -0.5358125765 + - -1.2058688351 + - -0.8041205449 + - - -0.5169583746 + - -1.095256574 + - 0.9315773486 + - - -2.8676203273 + - -0.4720803247 + - -0.1750848817 + - - -2.1198558393 + - 1.1732168093 + - 0.2350834893 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index ddddd9c2f1..579220bc7e 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -24,6 +24,135 @@ adjacency_list: | 22 H u0 p0 c0 {7,S} 23 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.5642928126081 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.809127766 + - -0.3543903693 + - -1.73458e-05 + - - 2.5448726791 + - 0.495200219 + - -0.0004597797 + - - 1.2721336199 + - -0.3420051788 + - 0.0003172313 + - - -1.008e-07 + - 0.4951470219 + - 0.0002560748 + - - -1.2721350632 + - -0.3420029882 + - 9.30191e-05 + - - -2.5448743635 + - 0.4952025638 + - 0.0002396344 + - - -3.8091269307 + - -0.3543917604 + - -0.0003571362 + - - 3.8463668985 + - -0.9979038525 + - 0.8815118104 + - - 3.8456145251 + - -0.9999086278 + - -0.8801119319 + - - 4.7087539445 + - 0.2621550295 + - -0.0011046231 + - - 2.5421709861 + - 1.153378448 + - 0.8739777173 + - - 2.5418950188 + - 1.152060876 + - -0.8758868423 + - - 1.2728665622 + - -1.0013671021 + - -0.8750394931 + - - 1.2733365249 + - -1.0005563545 + - 0.8762828225 + - - 6.87925e-05 + - 1.1538965598 + - -0.8754519374 + - - -6.49644e-05 + - 1.1538327948 + - 0.8760100669 + - - -1.2731170754 + - -1.0011546949 + - 0.8756073863 + - - -1.273084877 + - -1.0007647468 + - -0.8757149441 + - - -2.5421874427 + - 1.1523444634 + - 0.8754557726 + - - -2.5418788343 + - 1.1530993734 + - -0.8744093728 + - - -3.8458214254 + - -0.9985109456 + - -0.8814672108 + - - -3.8461468777 + - -0.9993065193 + - 0.8801570286 + - - -4.7087573963 + - 0.2621482503 + - -0.000246437 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index 2121c00f27..2bb1f5645d 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.71492555734306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.1955477999 + - -0.2083404981 + - -0.0001215986 + - - 1.8750168132 + - 0.5509055346 + - -5.37103e-05 + - - 0.6637683429 + - -0.3729388396 + - 0.000181178 + - - -0.6637739314 + - 0.3730078267 + - 0.0002246244 + - - -1.8749872816 + - -0.550883958 + - -2.99311e-05 + - - -3.1955690337 + - 0.2082708596 + - -0.0001410833 + - - 4.0499066203 + - 0.4695081734 + - -0.0007036947 + - - 3.2772529329 + - -0.8490850502 + - -0.880688869 + - - 3.2778293489 + - -0.8483026542 + - 0.8809594984 + - - 1.8263921218 + - 1.2065434371 + - -0.8750444335 + - - 1.8266088529 + - 1.2067778849 + - 0.8747731932 + - - 0.71074179 + - -1.0303161045 + - -0.8754464317 + - - 0.7109178612 + - -1.030181554 + - 0.8758992914 + - - -0.7107875656 + - 1.0304404994 + - -0.8753590055 + - - -0.7109102367 + - 1.0301879955 + - 0.8759899785 + - - -1.8265589175 + - -1.2067446069 + - 0.8748047586 + - - -1.8263018365 + - -1.2065315036 + - -0.8750104565 + - - -3.2773431637 + - 0.8489295151 + - -0.8807641873 + - - -3.2778953987 + - 0.8483013347 + - 0.8808861239 + - - -4.0498686646 + - -0.4696529174 + - -0.0006526409 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index a5e106f8d2..4ec4c347e4 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -27,6 +27,150 @@ adjacency_list: | 25 H u0 p0 c0 {8,S} 26 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.43298331267356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.458593447 + - -0.2568920731 + - -0.0002872257 + - - 3.1621170182 + - 0.5427116901 + - -0.0002163277 + - - 1.9230270194 + - -0.3434475528 + - 0.0002172689 + - - 0.6191612573 + - 0.4433728154 + - 0.0003346967 + - - -0.619150858 + - -0.4432544033 + - 0.0002886118 + - - -1.923045819 + - 0.343516493 + - 0.0002682798 + - - -3.1620747621 + - -0.5427297408 + - -0.0001640554 + - - -4.4586236991 + - 0.2567543967 + - -0.0003320426 + - - 5.3334864393 + - 0.3942469978 + - -0.0008785279 + - - 4.5203494504 + - -0.8998815198 + - -0.8808355767 + - - 4.5209534771 + - -0.8990961295 + - 0.8807906456 + - - 3.1335209207 + - 1.1994200492 + - -0.8752889069 + - - 3.133873542 + - 1.1998487529 + - 0.8745456707 + - - 1.9498566512 + - -1.0017562806 + - 0.8759755536 + - - 1.9494927513 + - -1.0020448877 + - -0.8753358095 + - - 0.5932538497 + - 1.1016499382 + - -0.8753312939 + - - 0.5933173756 + - 1.1015366448 + - 0.8760864862 + - - -0.593237144 + - -1.1014291241 + - -0.8754545143 + - - -0.5932846011 + - -1.1015245807 + - 0.8759601605 + - - -1.9495824685 + - 1.0021580325 + - -0.8752491605 + - - -1.9498798259 + - 1.0017737342 + - 0.876064833 + - - -3.1338057129 + - -1.1998162114 + - 0.8746350468 + - - -3.1333882013 + - -1.199486479 + - -0.8751978367 + - - -4.5204396388 + - 0.899632836 + - -0.8809570355 + - - -4.5210595859 + - 0.8990545861 + - 0.8806704098 + - - -5.3334489015 + - -0.3944761107 + - -0.0008553788 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index 83dd94810a..55803f5694 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.84499782023723 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5370428903 + - -0.325406859 + - -5.6777e-05 + - - 1.2728706781 + - 0.5243570071 + - 7.17869e-05 + - - -2.379e-07 + - -0.3123760747 + - 6.29674e-05 + - - -1.2728708994 + - 0.5243574524 + - -6.38232e-05 + - - -2.53704286 + - -0.3254068562 + - 1.0665e-06 + - - 3.4366908575 + - 0.291085732 + - -9.26699e-05 + - - 2.5737988958 + - -0.9698548715 + - -0.8809029232 + - - 2.5739334443 + - -0.9699524154 + - 0.8807123559 + - - 1.2702337511 + - 1.1819268473 + - -0.874822122 + - - 1.2703170907 + - 1.181794692 + - 0.8750644118 + - - -4.32143e-05 + - -0.9715288961 + - 0.8757172581 + - - 4.30457e-05 + - -0.9716179143 + - -0.8755244109 + - - -1.2703040566 + - 1.181970913 + - 0.874796905 + - - -1.2702457829 + - 1.181751387 + - -0.8750896738 + - - -2.5737330135 + - -0.9701570493 + - -0.8806268662 + - - -2.5739966794 + - -0.9696506562 + - 0.8809881478 + - - -3.4366917652 + - 0.2910842149 + - -0.0003117366 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index 540c3019ec..9748e32915 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -22,6 +22,125 @@ adjacency_list: | 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.6064143293391275 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.7091137553 + - 0.0007738227 + - -0.24002419 + - - -2.2212682886 + - -0.0022402004 + - -0.5633067178 + - - -1.3521965561 + - 0.0008982897 + - 0.6960529838 + - - 0.1191767774 + - 0.0003716889 + - 0.3773374113 + - - 0.8097084519 + - -1.1953455856 + - 0.203270167 + - - 2.1554122854 + - -1.1988705488 + - -0.1342479122 + - - 2.8329144843 + - -0.0002116532 + - -0.3054865838 + - - 2.1556470096 + - 1.1987305419 + - -0.1352097179 + - - 0.8100014259 + - 1.1957497115 + - 0.2025147778 + - - -4.3157795925 + - 0.0006604139 + - -1.1460851022 + - - -3.9839722675 + - -0.8787861354 + - 0.3460238295 + - - -3.9806120726 + - 0.8830624386 + - 0.3434527902 + - - -1.9664849306 + - 0.8699798624 + - -1.1718318573 + - - -1.9685578367 + - -0.878914131 + - -1.166098443 + - - -1.5982351647 + - 0.8800663853 + - 1.2982542974 + - - -1.5980150424 + - -0.8750320338 + - 1.3031860619 + - - 0.2857292425 + - -2.1350603275 + - 0.3397344579 + - - 2.6770205147 + - -2.13915946 + - -0.2610772796 + - - 3.8834107005 + - -0.0004275204 + - -0.5666445049 + - - 2.6774864666 + - 2.1387999759 + - -0.2628369116 + - - 0.2863189758 + - 2.1356741323 + - 0.3385213516 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 05def9a706..c07c963ff3 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.611817610998976 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2469921238 + - 1.387823997 + - -0.591766134 + - - 2.73617e-05 + - -7.78839e-05 + - 8.46728e-05 + - - -0.7396663587 + - -0.8650663025 + - -1.0207885584 + - - 1.3389918129 + - -0.6521328801 + - 0.3459339738 + - - -0.8463410271 + - 0.1293787171 + - 1.2666648467 + - - -0.6958539999 + - 1.8770009585 + - -0.8465209212 + - - 0.7771754752 + - 2.026347611 + - 0.1185321484 + - - 0.849337898 + - 1.3228975786 + - -1.5007378958 + - - -0.9300067372 + - -1.8638964574 + - -0.6215498819 + - - -1.7010509884 + - -0.4192626247 + - -1.2858687382 + - - -0.1545165969 + - -0.974047645 + - -1.9366917778 + - - 1.1902424042 + - -1.6479771095 + - 0.7697064132 + - - 1.9645903586 + - -0.7547538825 + - -0.5436598184 + - - 1.8876732034 + - -0.0532681799 + - 1.0764046772 + - - -1.8092412114 + - 0.5956115731 + - 1.0459908224 + - - -1.0399850934 + - -0.8505357419 + - 1.708927204 + - - -0.338388188 + - 0.7423300336 + - 2.0146949624 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index a0f7c7c6c8..853b63d97b 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 112.62355826782597 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7011717253 + - -1.0487884765 + - 0.0 + - - -1.45544043 + - 0.1311546295 + - 0.0 + - - -0.618094957 + - 1.2284270584 + - 0.0 + - - 0.618087528 + - 1.2284178303 + - 0.0 + - - 1.4554441441 + - 0.131154406 + - 0.0 + - - 0.7011750209 + - -1.0487841112 + - 0.0 + - - -1.2219527698 + - -1.9987508846 + - 0.0 + - - -2.5354902031 + - 0.1339871747 + - 0.0 + - - 2.5354922367 + - 0.1340198521 + - 0.0 + - - 1.2219532511 + - -1.9987441611 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index 643263588b..e708d95d79 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.03864816058624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9282350909 + - -0.1646306775 + - -0.0315783047 + - - 0.5616604805 + - 0.5068331443 + - 0.0362700298 + - - -0.574790355 + - -0.4490314527 + - 0.0109647041 + - - -1.9745322129 + - 0.0420158384 + - -0.02569173 + - - 2.0308171757 + - -0.7439755812 + - -0.95048316 + - - 2.0663935581 + - -0.8471641665 + - 0.8088273866 + - - 2.7348077534 + - 0.5682666109 + - -0.0035060782 + - - 0.4557560459 + - 1.2225942847 + - -0.7905093628 + - - 0.5038128202 + - 1.126489552 + - 0.9451515987 + - - -0.3764963465 + - -1.5048774147 + - 0.1458197629 + - - -2.6915390235 + - -0.7676188459 + - -0.1553700459 + - - -2.2425110191 + - 0.5733411431 + - 0.8986819102 + - - -2.1244789852 + - 0.761823303 + - -0.8384002067 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index 49b900fdfc..fce4804d41 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.356002776552765 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6964099293 + - 1.3030824096 + - -0.0155227676 + - - 0.0003292049 + - 1.34393e-05 + - 0.1590986915 + - - 1.4771993735 + - -0.0487355014 + - -0.0155610517 + - - -0.7808182759 + - -1.254336954 + - -0.0155169454 + - - -1.6923546524 + - 1.2918425177 + - 0.4323452953 + - - -0.1296282992 + - 2.126535244 + - 0.4238394599 + - - -0.833479261 + - 1.5484365969 + - -1.0813880933 + - - 1.7588072198 + - -0.0567460534 + - -1.0812841714 + - - 1.9658983665 + - 0.8204928544 + - 0.4295790801 + - - 1.906654706 + - -0.9498548987 + - 0.4270504829 + - - -1.7706360285 + - -1.1807853322 + - 0.4400841389 + - - -0.9415377815 + - -1.4852875799 + - -1.0813118414 + - - -0.2655265086 + - -2.1147737102 + - 0.4160980882 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index ba440f6dab..ccebebd06b 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.1916649670909745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9518210188 + - -0.0782432585 + - 3.0324e-05 + - - 0.5316941586 + - 0.3956457286 + - -6.66705e-05 + - - -0.5316896242 + - -0.3956274527 + - -5.97892e-05 + - - -1.9518243738 + - 0.0782341778 + - 3.22215e-05 + - - 2.0030571038 + - -1.1674792225 + - -0.0011566085 + - - 2.4894947722 + - 0.2873970374 + - 0.8777395885 + - - 2.4903173844 + - 0.2893737366 + - -0.8763365972 + - - 0.3778088165 + - 1.4729179276 + - -4.06378e-05 + - - -0.3777942127 + - -1.4728984395 + - -4.34668e-05 + - - -2.4901870164 + - -0.2890817704 + - -0.8765450334 + - - -2.4896049588 + - -0.2877529067 + - 0.8775297991 + - - -2.0030989648 + - 1.1674684664 + - -0.0007635589 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: From bf6445bf5a5fcae8816e1280c9dd04015eb1f3a1 Mon Sep 17 00:00:00 2001 From: Mark Payne Date: Wed, 27 May 2020 14:13:00 -0400 Subject: [PATCH 33/75] Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD calculations TightPNO --- input/reference_sets/main/(E)-Diazene.yml | 34 +++++ .../main/(Methylamino)methyl.yml | 59 +++++++ .../main/(Methylthio)cyclopentane.yml | 109 +++++++++++++ .../main/(Methylthio)ethane.yml | 74 +++++++++ .../reference_sets/main/(R)-(-)-2-Butanol.yml | 89 +++++++++++ input/reference_sets/main/(Z)-2-Pentene.yml | 89 +++++++++++ .../main/1-(Methylthio)butane.yml | 104 +++++++++++++ input/reference_sets/main/1-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/1-Butene.yml | 74 +++++++++ input/reference_sets/main/1-Butyne.yml | 64 ++++++++ input/reference_sets/main/1-Hydroxyethyl.yml | 54 +++++++ .../main/1-Methyl-1H-Pyrrole.yml | 79 ++++++++++ .../main/1-Methylcyclopentene.yml | 94 ++++++++++++ input/reference_sets/main/1-Methylethenyl.yml | 54 +++++++ input/reference_sets/main/1-Pentanethiol.yml | 104 +++++++++++++ input/reference_sets/main/1-Pentanol.yml | 104 +++++++++++++ input/reference_sets/main/1-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/1-Propanol.yml | 74 +++++++++ input/reference_sets/main/1-Propenyl.yml | 54 +++++++ .../reference_sets/main/1-Propynyl anion.yml | 44 ++++++ input/reference_sets/main/1-Propynyl.yml | 44 ++++++ .../reference_sets/main/11-Dichloroethane.yml | 54 +++++++ .../reference_sets/main/11-Dichloroethene.yml | 44 ++++++ .../reference_sets/main/11-Difluoroethane.yml | 54 +++++++ .../reference_sets/main/11-Difluoroethene.yml | 44 ++++++ .../main/11-Dimethoxyethane.yml | 94 ++++++++++++ .../main/111-Trichloroethane.yml | 54 +++++++ input/reference_sets/main/12-Butadiene.yml | 64 ++++++++ .../reference_sets/main/12-Butanediamine.yml | 104 +++++++++++++ .../reference_sets/main/12-Diaminopropane.yml | 89 +++++++++++ .../reference_sets/main/12-Dichloroethane.yml | 54 +++++++ .../main/12-Difluoroacetylene.yml | 34 +++++ .../reference_sets/main/12-Difluoroethane.yml | 54 +++++++ .../main/12-Dimethoxyethane.yml | 94 ++++++++++++ .../reference_sets/main/12-Ethanedithiol.yml | 64 ++++++++ .../main/12-Propadienyl anion.yml | 44 ++++++ .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 64 ++++++++ input/reference_sets/main/13-Butadiyne.yml | 44 ++++++ .../main/13-Dithiane-2-thione.yml | 64 ++++++++ .../reference_sets/main/13-Propanedithiol.yml | 79 ++++++++++ input/reference_sets/main/135-Triazine.yml | 59 +++++++ input/reference_sets/main/135-Trioxane.yml | 74 +++++++++ .../reference_sets/main/14-Butanedithiol.yml | 94 ++++++++++++ .../main/14-Difluorobenzene.yml | 74 +++++++++ input/reference_sets/main/14-Dioxane.yml | 84 ++++++++++ input/reference_sets/main/15-Hexadiene.yml | 94 ++++++++++++ input/reference_sets/main/1H-124-Triazole.yml | 54 +++++++ input/reference_sets/main/1H-Imidazole.yml | 59 +++++++ input/reference_sets/main/1H-Pyrazole.yml | 59 +++++++ .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/2-Butyne.yml | 64 ++++++++ .../reference_sets/main/2-Butynedinitrile.yml | 44 ++++++ input/reference_sets/main/2-Chlorobutane.yml | 84 ++++++++++ input/reference_sets/main/2-Chloroethanol.yml | 59 +++++++ input/reference_sets/main/2-Hydroxyethyl.yml | 54 +++++++ .../reference_sets/main/2-Methoxypropane.yml | 89 +++++++++++ .../main/2-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-1-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-1-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 104 +++++++++++++ .../main/2-Methyl-2-(methylthio)propane.yml | 104 +++++++++++++ .../main/2-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-2-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-2-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-2H-tetrazole.yml | 64 ++++++++ .../main/2-Methylpropanamide.yml | 89 +++++++++++ .../reference_sets/main/2-Methylthiophene.yml | 74 +++++++++ input/reference_sets/main/2-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/2-Propanol.yml | 74 +++++++++ input/reference_sets/main/2-Propynyl.yml | 44 ++++++ input/reference_sets/main/2-Propynylidyne.yml | 34 +++++ .../main/22-Dimethyl-1-propanethiol.yml | 104 +++++++++++++ input/reference_sets/main/23-Butanedione.yml | 74 +++++++++ .../main/23-Dihydrothiophene.yml | 69 +++++++++ .../reference_sets/main/23-Dimethylbutane.yml | 114 ++++++++++++++ .../main/25-Dihydrothiophene.yml | 69 +++++++++ .../main/3-Ethylsulphinyl-1-propene.yml | 99 ++++++++++++ .../main/3-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanone.yml | 94 ++++++++++++ .../main/3-Methylenepentane.yml | 104 +++++++++++++ .../reference_sets/main/3-Methylisoxazole.yml | 69 +++++++++ .../reference_sets/main/3-Methylthiophene.yml | 74 +++++++++ .../main/34-Dihydro-2H-pyran.yml | 84 ++++++++++ .../main/4-Methylene-2-oxetanone.yml | 64 ++++++++ .../reference_sets/main/4-Methylthiazole.yml | 69 +++++++++ .../main/4-Thiazolecarbonitrile.yml | 59 +++++++ .../main/45-Dihydro-2-methyl-oxazole.yml | 79 ++++++++++ .../reference_sets/main/5-Methylisoxazole.yml | 69 +++++++++ input/reference_sets/main/Acetaldehyde.yml | 49 ++++++ input/reference_sets/main/Acetaldoxime.yml | 59 +++++++ input/reference_sets/main/Acetic acid.yml | 54 +++++++ input/reference_sets/main/Acetone.yml | 64 ++++++++ input/reference_sets/main/Acetonyl.yml | 59 +++++++ input/reference_sets/main/Acetyl chloride.yml | 49 ++++++ input/reference_sets/main/Acetyl.yml | 44 ++++++ input/reference_sets/main/Acetylene.yml | 34 +++++ input/reference_sets/main/Adamantane.yml | 144 ++++++++++++++++++ input/reference_sets/main/Allene.yml | 49 ++++++ input/reference_sets/main/Allyl.yml | 54 +++++++ input/reference_sets/main/Amidogen.yml | 29 ++++ input/reference_sets/main/Aminomethyl.yml | 44 ++++++ input/reference_sets/main/Aminomethylium.yml | 44 ++++++ input/reference_sets/main/Ammonia.yml | 34 +++++ input/reference_sets/main/Ammonium.yml | 39 +++++ input/reference_sets/main/Aniline.yml | 84 ++++++++++ input/reference_sets/main/Anisole.yml | 94 ++++++++++++ input/reference_sets/main/Azanide.yml | 29 ++++ input/reference_sets/main/Benzaldehyde.yml | 84 ++++++++++ input/reference_sets/main/Benzene.yml | 74 +++++++++ input/reference_sets/main/Benzenethiol.yml | 79 ++++++++++ input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 84 ++++++++++ .../main/Bicyclo1.1.0butane.yml | 64 ++++++++ input/reference_sets/main/Butanamide.yml | 89 +++++++++++ input/reference_sets/main/Carbon dioxide.yml | 29 ++++ .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 24 +++ input/reference_sets/main/Carbonic acid.yml | 44 ++++++ .../main/Carbonoxidesulfide.yml | 29 ++++ .../reference_sets/main/Chlorine fluoride.yml | 24 +++ .../reference_sets/main/Chlorine monoxide.yml | 24 +++ .../main/Chloro hypochlorite.yml | 29 ++++ input/reference_sets/main/Chloroacetylene.yml | 34 +++++ input/reference_sets/main/Chlorobenzene.yml | 74 +++++++++ .../reference_sets/main/Chlorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Chloroethane.yml | 54 +++++++ input/reference_sets/main/Chloroform.yml | 39 +++++ input/reference_sets/main/Chloroformyl.yml | 29 ++++ input/reference_sets/main/Chloromethane.yml | 39 +++++ input/reference_sets/main/Chloromethyl.yml | 34 +++++ input/reference_sets/main/Chloromethylene.yml | 29 ++++ .../main/Chlorooxy hypochlorite.yml | 34 +++++ .../main/Chlorotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Cyanato.yml | 29 ++++ input/reference_sets/main/Cyanic acid.yml | 34 +++++ input/reference_sets/main/Cyanic fluoride.yml | 29 ++++ input/reference_sets/main/Cyanide.yml | 24 +++ .../reference_sets/main/Cyanogen chloride.yml | 29 ++++ input/reference_sets/main/Cyanogen.yml | 34 +++++ input/reference_sets/main/Cyclobutane.yml | 74 +++++++++ input/reference_sets/main/Cyclobutene.yml | 64 ++++++++ input/reference_sets/main/Cyclobutylamine.yml | 84 ++++++++++ input/reference_sets/main/Cyclohexane.yml | 104 +++++++++++++ input/reference_sets/main/Cyclohexanone.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentadiene.yml | 69 +++++++++ .../reference_sets/main/Cyclopentanamine.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentane.yml | 89 +++++++++++ .../reference_sets/main/Cyclopentanethiol.yml | 94 ++++++++++++ input/reference_sets/main/Cyclopentene.yml | 79 ++++++++++ .../reference_sets/main/Cycloprop-1-enyl.yml | 44 ++++++ .../reference_sets/main/Cycloprop-2-enyl.yml | 44 ++++++ input/reference_sets/main/Cyclopropane.yml | 59 +++++++ .../main/Cyclopropanecarbonitrile.yml | 64 ++++++++ input/reference_sets/main/Cyclopropene.yml | 49 ++++++ .../main/Cyclopropenylidene.yml | 39 +++++ input/reference_sets/main/Diazenyl.yml | 29 ++++ input/reference_sets/main/Diazynium.yml | 29 ++++ input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 34 +++++ input/reference_sets/main/Dichloromethane.yml | 39 +++++ input/reference_sets/main/Dichloromethyl.yml | 34 +++++ .../reference_sets/main/Dichloromethylene.yml | 29 ++++ .../reference_sets/main/Diethyl sulfoxide.yml | 94 ++++++++++++ .../main/Diethylhydroxylamine.yml | 99 ++++++++++++ input/reference_sets/main/Difluorine.yml | 24 +++ .../main/Difluorodichloromethane.yml | 39 +++++ .../reference_sets/main/Difluorodioxidane.yml | 34 +++++ .../reference_sets/main/Difluoromethylene.yml | 29 ++++ .../reference_sets/main/Difluorophosgene.yml | 34 +++++ .../main/Dihydro-2-(3H)-thiophenone.yml | 74 +++++++++ .../main/Dihydro-3-(2H)-thiophenone.yml | 74 +++++++++ input/reference_sets/main/Dihydrogen.yml | 24 +++ .../reference_sets/main/Dimethoxymethane.yml | 79 ++++++++++ .../main/Dimethyl disulfide.yml | 64 ++++++++ .../main/Dimethyl ester sulfurous acid.yml | 74 +++++++++ input/reference_sets/main/Dimethyl ether.yml | 59 +++++++ .../reference_sets/main/Dimethyl sulfate.yml | 79 ++++++++++ .../reference_sets/main/Dimethyl sulfide.yml | 59 +++++++ .../main/Dimethyl sulfoxide.yml | 64 ++++++++ input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen dioxide.yml | 34 +++++ .../main/Dinitrogen pentoxide.yml | 49 ++++++ .../main/Dinitrogen tetraoxide.yml | 44 ++++++ .../main/Dinitrogen trioxide.yml | 39 +++++ input/reference_sets/main/Dinitrogen.yml | 24 +++ input/reference_sets/main/Dioxidanide.yml | 29 ++++ input/reference_sets/main/Dioxidanyl.yml | 29 ++++ input/reference_sets/main/Dioxirane.yml | 39 +++++ input/reference_sets/main/Dioxygen.yml | 24 +++ input/reference_sets/main/Dioxymethyl.yml | 39 +++++ .../reference_sets/main/Disulfur monoxide.yml | 29 ++++ input/reference_sets/main/Disulfur.yml | 24 +++ input/reference_sets/main/Ethane.yml | 54 +++++++ .../reference_sets/main/Ethanedithioamide.yml | 64 ++++++++ input/reference_sets/main/Ethanethiol.yml | 59 +++++++ input/reference_sets/main/Ethanol.yml | 59 +++++++ input/reference_sets/main/Ethenol.yml | 49 ++++++ input/reference_sets/main/Ethoxide.yml | 54 +++++++ input/reference_sets/main/Ethoxy.yml | 54 +++++++ .../main/Ethoxyacetonitrile.yml | 79 ++++++++++ input/reference_sets/main/Ethoxyethene.yml | 79 ++++++++++ input/reference_sets/main/Ethyl acetate.yml | 84 ++++++++++ .../main/Ethyl methyl sulfite.yml | 89 +++++++++++ .../main/Ethyl propyl sulfide.yml | 104 +++++++++++++ input/reference_sets/main/Ethyl.yml | 49 ++++++ input/reference_sets/main/Ethylbenzene.yml | 104 +++++++++++++ .../reference_sets/main/Ethylcyclobutane.yml | 104 +++++++++++++ input/reference_sets/main/Ethylene glycol.yml | 64 ++++++++ input/reference_sets/main/Ethylene.yml | 44 ++++++ input/reference_sets/main/Ethylenediamine.yml | 74 +++++++++ input/reference_sets/main/Ethylidene.yml | 44 ++++++ input/reference_sets/main/Ethylidyne.yml | 39 +++++ input/reference_sets/main/Ethynol anion.yml | 34 +++++ input/reference_sets/main/Fluoroacetylene.yml | 34 +++++ input/reference_sets/main/Fluorobenzene.yml | 74 +++++++++ .../reference_sets/main/Fluorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Fluoroethane.yml | 54 +++++++ input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 29 ++++ input/reference_sets/main/Fluoromethylene.yml | 29 ++++ .../reference_sets/main/Fluoromethylidyne.yml | 24 +++ input/reference_sets/main/Fluorooxidanyl.yml | 24 +++ .../main/Formaldehyde cation.yml | 34 +++++ input/reference_sets/main/Formaldehyde.yml | 34 +++++ input/reference_sets/main/Formate.yml | 34 +++++ input/reference_sets/main/Formic acid.yml | 39 +++++ input/reference_sets/main/Formyl anion.yml | 29 ++++ input/reference_sets/main/Formyl chloride.yml | 34 +++++ input/reference_sets/main/Formyl fluoride.yml | 34 +++++ input/reference_sets/main/Formyl.yml | 29 ++++ input/reference_sets/main/Formyloxidanyl.yml | 34 +++++ input/reference_sets/main/Fulminic acid.yml | 34 +++++ input/reference_sets/main/Fulvene.yml | 74 +++++++++ input/reference_sets/main/Furan.yml | 59 +++++++ input/reference_sets/main/Glyoxal.yml | 44 ++++++ input/reference_sets/main/Hydrazine.yml | 44 ++++++ .../main/Hydrazinecarbothioamide.yml | 64 ++++++++ input/reference_sets/main/Hydrazino.yml | 39 +++++ input/reference_sets/main/Hydrazoic acid.yml | 34 +++++ .../reference_sets/main/Hydrogen chloride.yml | 24 +++ .../reference_sets/main/Hydrogen cyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen fluoride.yml | 24 +++ .../main/Hydrogen isocyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen peroxide.yml | 34 +++++ .../reference_sets/main/Hydrogen sulfide.yml | 29 ++++ input/reference_sets/main/Hydroxide.yml | 24 +++ input/reference_sets/main/Hydroxyformyl.yml | 34 +++++ input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 39 +++++ input/reference_sets/main/Hydroxymethyl.yml | 39 +++++ .../reference_sets/main/Hydroxymethylene.yml | 34 +++++ .../reference_sets/main/Hydroxymethylium.yml | 39 +++++ .../main/Hydroxyoxomethylium.yml | 34 +++++ .../reference_sets/main/Hypochlorous acid.yml | 29 ++++ .../reference_sets/main/Hypoflorous acid.yml | 29 ++++ input/reference_sets/main/Hypofluorite.yml | 24 +++ input/reference_sets/main/Imidogen.yml | 24 +++ input/reference_sets/main/Iminomethyl.yml | 34 +++++ input/reference_sets/main/Isobutene.yml | 74 +++++++++ input/reference_sets/main/Isocyanic acid.yml | 34 +++++ .../reference_sets/main/Isofulminic acid.yml | 34 +++++ input/reference_sets/main/Isoprene.yml | 79 ++++++++++ input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 49 ++++++ .../main/Metadifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Methane.yml | 39 +++++ input/reference_sets/main/Methanethiol.yml | 44 ++++++ input/reference_sets/main/Methanide.yml | 34 +++++ input/reference_sets/main/Methanimine.yml | 39 +++++ input/reference_sets/main/Methanol.yml | 44 ++++++ input/reference_sets/main/Methoxide.yml | 39 +++++ input/reference_sets/main/Methoxy.yml | 39 +++++ .../main/Methoxyacetonitrile.yml | 64 ++++++++ input/reference_sets/main/Methyl fluoride.yml | 39 +++++ input/reference_sets/main/Methyl formate.yml | 54 +++++++ .../main/Methyl hydroperoxide.yml | 49 ++++++ input/reference_sets/main/Methyl nitrate.yml | 54 +++++++ input/reference_sets/main/Methyl nitrite.yml | 49 ++++++ .../main/Methyl propyl ether.yml | 89 +++++++++++ input/reference_sets/main/Methyl.yml | 34 +++++ .../main/Methylamidogen anion.yml | 44 ++++++ input/reference_sets/main/Methylamidogen.yml | 44 ++++++ input/reference_sets/main/Methylamine.yml | 49 ++++++ .../main/Methylcyclopentane.yml | 104 +++++++++++++ .../main/Methylene fluoride.yml | 39 +++++ input/reference_sets/main/Methylene.yml | 29 ++++ .../main/Methyleneamidogen anion.yml | 34 +++++ .../reference_sets/main/Methyleneamidogen.yml | 34 +++++ input/reference_sets/main/Methylidyne.yml | 24 +++ input/reference_sets/main/Methylium.yml | 34 +++++ .../main/Methylperoxy anion.yml | 44 ++++++ input/reference_sets/main/Methylperoxy.yml | 44 ++++++ input/reference_sets/main/Methylthiirane.yml | 64 ++++++++ input/reference_sets/main/Nitrate.yml | 34 +++++ input/reference_sets/main/Nitric acid.yml | 39 +++++ input/reference_sets/main/Nitric oxide.yml | 24 +++ input/reference_sets/main/Nitrilomethyl.yml | 24 +++ input/reference_sets/main/Nitrite.yml | 29 ++++ input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 29 ++++ input/reference_sets/main/Nitromethane.yml | 49 ++++++ input/reference_sets/main/Nitronium.yml | 29 ++++ input/reference_sets/main/Nitrooxidanyl.yml | 34 +++++ .../reference_sets/main/Nitrosyl chloride.yml | 29 ++++ .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 34 +++++ input/reference_sets/main/Nitrous oxide.yml | 29 ++++ input/reference_sets/main/Nitroxyl.yml | 34 +++++ input/reference_sets/main/Nitryl chloride.yml | 34 +++++ input/reference_sets/main/Octasulfur.yml | 54 +++++++ .../main/Orthodifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Oxetane.yml | 64 ++++++++ input/reference_sets/main/Oxirane.yml | 49 ++++++ input/reference_sets/main/Oxoethenyl.yml | 34 +++++ input/reference_sets/main/Oxomethylium.yml | 29 ++++ input/reference_sets/main/Oxonium.yml | 34 +++++ .../reference_sets/main/Oxygen difluoride.yml | 29 ++++ input/reference_sets/main/Ozone.yml | 29 ++++ .../main/Peroxyhypochlorous acid.yml | 34 +++++ .../main/Peroxynitrous acid.yml | 39 +++++ input/reference_sets/main/Phenide.yml | 69 +++++++++ input/reference_sets/main/Phenol.yml | 79 ++++++++++ input/reference_sets/main/Phenolate.yml | 74 +++++++++ input/reference_sets/main/Phenoxy.yml | 74 +++++++++ input/reference_sets/main/Phenyl.yml | 69 +++++++++ input/reference_sets/main/Phenylethene.yml | 94 ++++++++++++ input/reference_sets/main/Phenylium.yml | 69 +++++++++ input/reference_sets/main/Phosgene.yml | 34 +++++ input/reference_sets/main/Piperidine.yml | 99 ++++++++++++ .../reference_sets/main/Propadienylidene.yml | 39 +++++ input/reference_sets/main/Propanamide.yml | 74 +++++++++ input/reference_sets/main/Propane.yml | 69 +++++++++ input/reference_sets/main/Propene.yml | 59 +++++++ input/reference_sets/main/Propionaldehyde.yml | 64 ++++++++ input/reference_sets/main/Propyl.yml | 64 ++++++++ input/reference_sets/main/Propylene oxide.yml | 64 ++++++++ input/reference_sets/main/Propyne.yml | 49 ++++++ input/reference_sets/main/Propynylidene.yml | 39 +++++ input/reference_sets/main/Pyridine.yml | 69 +++++++++ input/reference_sets/main/Pyrrolidine.yml | 84 ++++++++++ .../main/S-Ethyl thioacetate.yml | 84 ++++++++++ .../main/S-Isopropyl thioacetate.yml | 99 ++++++++++++ input/reference_sets/main/Succinic acid.yml | 84 ++++++++++ input/reference_sets/main/Succinonitrile.yml | 64 ++++++++ input/reference_sets/main/Sulfanyl.yml | 24 +++ .../main/Sulfur Hexafluoride.yml | 49 ++++++ input/reference_sets/main/Sulfur dioxide.yml | 29 ++++ input/reference_sets/main/Sulfur monoxide.yml | 24 +++ input/reference_sets/main/Sulfur trioxide.yml | 34 +++++ input/reference_sets/main/Sulfuric acid.yml | 49 ++++++ .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 39 +++++ .../main/Tetrafluoroethylene.yml | 44 ++++++ .../main/Tetrafluoromethane.yml | 39 +++++ .../main/Tetrahydro-2-methylthiophene.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-pyran.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-thiopyran.yml | 94 ++++++++++++ .../main/Tetrahydro-3-methylthiophene.yml | 94 ++++++++++++ input/reference_sets/main/Tetrahydrofuran.yml | 79 ++++++++++ .../main/Tetrahydrothiophene.yml | 79 ++++++++++ .../main/Tetramethylthiourea.yml | 114 ++++++++++++++ input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thiirane.yml | 49 ++++++ input/reference_sets/main/Thioacetamide.yml | 59 +++++++ input/reference_sets/main/Thiophene.yml | 59 +++++++ input/reference_sets/main/Thiourea.yml | 54 +++++++ input/reference_sets/main/Toluene.yml | 89 +++++++++++ input/reference_sets/main/Trichloromethyl.yml | 34 +++++ input/reference_sets/main/Trifluoromethyl.yml | 34 +++++ input/reference_sets/main/Trimethylamine.yml | 79 ++++++++++ .../reference_sets/main/Trimethylthiirane.yml | 94 ++++++++++++ input/reference_sets/main/Trioxidane.yml | 39 +++++ input/reference_sets/main/Trioxidanyl.yml | 34 +++++ input/reference_sets/main/Vinoxide.yml | 44 ++++++ input/reference_sets/main/Vinoxy.yml | 44 ++++++ input/reference_sets/main/Vinyl anion.yml | 39 +++++ input/reference_sets/main/Vinyl chloride.yml | 44 ++++++ input/reference_sets/main/Vinyl ether.yml | 69 +++++++++ input/reference_sets/main/Vinyl fluoride.yml | 44 ++++++ input/reference_sets/main/Vinyl.yml | 39 +++++ input/reference_sets/main/Vinylidene.yml | 34 +++++ input/reference_sets/main/Water.yml | 29 ++++ .../main/cis-12-Dichloroethene.yml | 44 ++++++ input/reference_sets/main/cyclohexene.yml | 94 ++++++++++++ .../main/gammaButyrolactone.yml | 74 +++++++++ input/reference_sets/main/iso-Butane.yml | 84 ++++++++++ input/reference_sets/main/iso-Butyl.yml | 79 ++++++++++ input/reference_sets/main/iso-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/iso-Propyl.yml | 64 ++++++++ input/reference_sets/main/meta-Xylene.yml | 104 +++++++++++++ input/reference_sets/main/n-Butane.yml | 84 ++++++++++ input/reference_sets/main/n-Butyl.yml | 79 ++++++++++ input/reference_sets/main/n-Heptane.yml | 129 ++++++++++++++++ input/reference_sets/main/n-Hexane.yml | 114 ++++++++++++++ input/reference_sets/main/n-Octane.yml | 144 ++++++++++++++++++ input/reference_sets/main/n-Pentane.yml | 99 ++++++++++++ .../reference_sets/main/n-Propyl benzene.yml | 119 +++++++++++++++ input/reference_sets/main/neo-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/o-Benzyne.yml | 64 ++++++++ input/reference_sets/main/sec-Butyl.yml | 79 ++++++++++ input/reference_sets/main/t-Butyl.yml | 79 ++++++++++ input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 406 files changed, 23459 insertions(+) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 0034b47e08..402540577d 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.92719998138792 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1730442229 + - -0.6596028169 + - -0.0 + - - 0.5865048061 + - 0.1884634825 + - 0.0 + - - -0.5865048061 + - -0.1884634825 + - 0.0 + - - -1.1730442229 + - 0.6596028169 + - -0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index c23a53b46d..895a75fb34 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.228844562998496 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1838140816 + - -0.1872417005 + - -0.0320270848 + - - -0.0934385042 + - 0.4746567349 + - 0.1276855821 + - - -1.2477529659 + - -0.2520396478 + - -0.075347621 + - - 1.3625336034 + - -0.5222112089 + - -1.0603757763 + - - 1.2168325627 + - -1.061499438 + - 0.6192905411 + - - 1.9869267232 + - 0.4846724903 + - 0.266153164 + - - -0.1191367086 + - 1.4200348882 + - -0.2194129818 + - - -2.1826033478 + - 0.2863363039 + - -0.0636222346 + - - -1.2268499981 + - -1.2942420904 + - 0.2084164479 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 87b5ed6886..3ffff5115f 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -20,6 +20,115 @@ adjacency_list: | 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.920609847320376 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5817969765 + - -0.4925082795 + - 0.002442184 + - - 1.2430187211 + - 0.6318056049 + - 0.4359501353 + - - 0.0041061973 + - 0.1425400932 + - -0.8020155329 + - - -1.2117700787 + - 1.0598821729 + - -0.6532983667 + - - -1.9982088261 + - 0.4757479043 + - 0.5333083007 + - - -1.5953215938 + - -1.0166493058 + - 0.6102942745 + - - -0.5954784102 + - -1.2387203378 + - -0.5368197411 + - - 2.8787116028 + - -0.3577191822 + - -1.0376954669 + - - 2.3117905356 + - -1.5330100564 + - 0.1758478173 + - - 3.4270044453 + - -0.2437689324 + - 0.641689732 + - - 0.4687422086 + - 0.2220611775 + - -1.7863867723 + - - -1.8024989899 + - 0.9916202814 + - -1.5701305205 + - - -0.9378085981 + - 2.106237852 + - -0.5160957507 + - - -3.0719599117 + - 0.6070869022 + - 0.3999016723 + - - -1.7269091554 + - 0.9892196569 + - 1.4557255004 + - - -2.4544799452 + - -1.6812461135 + - 0.5213334892 + - - -1.1228976244 + - -1.2301033481 + - 1.5684482299 + - - -1.119479884 + - -1.5611070422 + - -1.4418185142 + - - 0.1507401891 + - -1.9999143582 + - -0.3094882922 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index e6b02a5a80..bbcf757fa6 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.758405141162314 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8112080904 + - -0.5538418082 + - 0.2596124159 + - - 0.9379615325 + - 0.4392593564 + - -0.4905406664 + - - -0.7082575792 + - 0.6783094368 + - 0.2193537927 + - - -1.4407965018 + - -0.9290274233 + - -0.1384615736 + - - 1.9382958816 + - -0.2475109117 + - 1.2978688762 + - - 2.796996313 + - -0.6223198531 + - -0.2048339915 + - - 1.3736762081 + - -1.552454952 + - 0.2529628127 + - - 0.8240625648 + - 0.1510948298 + - -1.5378002544 + - - 1.3914591883 + - 1.4312162405 + - -0.4803831133 + - - -1.4028206522 + - -1.1421506994 + - -1.2068655822 + - - -0.9560668563 + - -1.73048545 + - 0.4159173083 + - - -2.483720107 + - -0.8786809434 + - 0.1698122054 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index 002e7ce2c7..77fb277541 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.51426848592075 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7777698531 + - 0.6798566149 + - -0.0003000975 + - - -0.4750007067 + - -0.0309294297 + - -0.323876803 + - - -0.4698823182 + - -1.355523172 + - 0.2110569821 + - - 0.7287359612 + - 0.6834089824 + - 0.263771209 + - - 2.0521871431 + - 0.0297676589 + - -0.1096171146 + - - -1.906771242 + - 0.752032088 + - 1.0810546458 + - - -2.6326502573 + - 0.1391973589 + - -0.412717985 + - - -1.784774857 + - 1.6863192208 + - -0.422127535 + - - -0.3509077731 + - -0.0832469638 + - -1.4150671848 + - - -1.2224848155 + - -1.8348836397 + - -0.1477136337 + - - 0.6099318772 + - 0.703594462 + - 1.3513167597 + - - 0.7097335322 + - 1.7213998732 + - -0.0793275165 + - - 2.1882992632 + - 0.0171294997 + - -1.1935560063 + - - 2.8935028006 + - 0.5697440546 + - 0.32571937 + - - 2.0862647498 + - -0.9997235367 + - 0.2441000652 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index c39c3dbb5c..1770e7d8be 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.4330973700387117 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.034413879 + - -0.6880983926 + - 0.069869543 + - - 1.293039132 + - 0.6111313382 + - 0.1598824496 + - - 0.0136669879 + - 0.8336056509 + - -0.1213615624 + - - -1.0109633692 + - -0.1581324876 + - -0.5865427447 + - - -2.1548614555 + - -0.3077440956 + - 0.4170840861 + - - 2.5025954534 + - -0.9279820642 + - 1.0270581144 + - - 1.3932426082 + - -1.5220811505 + - -0.2079512744 + - - 2.8392710513 + - -0.6223613288 + - -0.6659905995 + - - 1.8848034688 + - 1.4583360052 + - 0.4944343078 + - - -0.3593678552 + - 1.8466200526 + - 0.0108887506 + - - -1.4199504234 + - 0.1816192445 + - -1.5431996792 + - - -0.5558268328 + - -1.1305698218 + - -0.7755469501 + - - -2.6300783461 + - 0.6554058662 + - 0.612765758 + - - -2.92048554 + - -0.9898360775 + - 0.0455644241 + - - -1.7859746291 + - -0.6937228054 + - 1.3683865178 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index 6a6238ff37..13421eabef 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.60485428891931 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0193034339 + - -0.60632175 + - 0.1524916758 + - - 1.7308817727 + - 0.1458832732 + - 0.4590199826 + - - 0.8491049264 + - 0.3071638239 + - -0.7720406721 + - - -0.4494862551 + - 1.0610079608 + - -0.5103229653 + - - -1.6041067089 + - 0.2514462101 + - 0.62576078 + - - -2.0977192977 + - -1.1555877637 + - -0.3864521724 + - - 3.6404648218 + - -0.7152827093 + - 1.0420242258 + - - 3.6095876172 + - -0.085784054 + - -0.6047378369 + - - 2.8048932482 + - -1.6074242759 + - -0.22809348 + - - 1.9668332226 + - 1.1365446654 + - 0.861195317 + - - 1.1691743382 + - -0.374990988 + - 1.2372418232 + - - 1.4044572823 + - 0.8473996523 + - -1.546563516 + - - 0.6262895101 + - -0.6773660076 + - -1.1950407253 + - - -0.2363132523 + - 2.0282798848 + - -0.0495059653 + - - -0.9773692614 + - 1.2604556433 + - -1.44517174 + - - -2.5035712672 + - -0.8215185151 + - -1.3414631197 + - - -1.272426394 + - -1.8446710183 + - -0.5576160108 + - - -2.8788200047 + - -1.6816549041 + - 0.159383457 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index e74fd33bc9..de1ba4bd0f 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.074095597523367 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3434386507 + - -0.2035145319 + - 0.0781710163 + - - 0.7505391674 + - 0.6591808408 + - -0.0469548703 + - - -0.4599567899 + - -0.2572204956 + - 0.0282264529 + - - -1.7754014636 + - 0.5109918036 + - -0.0396538553 + - - -2.9879684168 + - -0.4084804677 + - 0.0297995737 + - - 2.2035194074 + - -0.94620278 + - -1.0285676174 + - - 0.7344802761 + - 1.2544772492 + - -0.9602340844 + - - 0.7505280239 + - 1.3593690695 + - 0.7907300081 + - - -0.4172412829 + - -0.979988788 + - -0.7929989395 + - - -0.413734124 + - -0.8389423667 + - 0.9527618873 + - - -1.8070720312 + - 1.0945640256 + - -0.9648428582 + - - -1.813287999 + - 1.2346238656 + - 0.7803434986 + - - -2.9919103691 + - -0.9793044141 + - 0.9604047663 + - - -2.9830017678 + - -1.1232658982 + - -0.7954876782 + - - -3.920573528 + - 0.1540724601 + - -0.0213490488 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 01c58f7e91..d2a72ccf09 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.973877826093045 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4341623737 + - -0.574278249 + - 1.75822e-05 + - - 0.6405420263 + - 0.7229588139 + - -2.54631e-05 + - - -0.8515723493 + - 0.5605281812 + - 2.3207e-05 + - - -1.5132139699 + - -0.5874979264 + - -1.03726e-05 + - - 1.2084674517 + - -1.1760302624 + - -0.8817679075 + - - 2.5048700277 + - -0.3695977419 + - -0.0002034086 + - - 1.2087739243 + - -1.1757790472 + - 0.8820538737 + - - 0.9194339284 + - 1.328012514 + - -0.8690200378 + - - 0.9194928248 + - 1.3281020986 + - 0.8688867673 + - - -1.4197524527 + - 1.4869095625 + - 7.2557e-05 + - - -2.5951896958 + - -0.6078307033 + - 8.1222e-06 + - - -1.005604493 + - -1.5440513388 + - -5.96874e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index d5695bfd7c..cd1891ef74 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.301083419407306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5724692637 + - -0.4876776389 + - -8.49e-08 + - - 0.5502113893 + - 0.6503217514 + - -6.1526e-06 + - - -0.8287860259 + - 0.1623525706 + - 2.90625e-05 + - - -1.9496736591 + - -0.2618869399 + - -6.704e-06 + - - 1.4493583055 + - -1.1160099264 + - 0.8814192331 + - - 1.4490951318 + - -1.1162445252 + - -0.8812147812 + - - 2.58640995 + - -0.0876407667 + - -0.0002054904 + - - 0.6977654297 + - 1.2870094878 + - 0.8749607587 + - - 0.6977151954 + - 1.2869502722 + - -0.8750253593 + - - -2.9456698209 + - -0.6327230002 + - -3.10875e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index 157b779726..38ad87e0d8 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.711827953863846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2248984126 + - -0.1626746116 + - -0.0103364277 + - - -0.0904753647 + - 0.5039563032 + - 0.0895778026 + - - -1.1639869944 + - -0.3403582148 + - -0.018920111 + - - 1.3889284995 + - -0.6078849461 + - -1.0013888908 + - - 1.3080882721 + - -0.9705261668 + - 0.7205818659 + - - 2.0262780743 + - 0.5517076045 + - 0.1735854344 + - - -0.2397203108 + - 1.5314199078 + - -0.2209122346 + - - -1.9782168674 + - 0.1704591698 + - 0.004046464 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 21cbc64475..91c7aa6caa 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.14447850252304 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0644612223 + - 1.07187e-05 + - 0.0248116481 + - - -0.6201308261 + - 2.9462e-05 + - -0.0364115133 + - - 0.1735330808 + - -1.1126118901 + - -0.0130923258 + - - 1.4837052875 + - -0.7094576405 + - 0.0143315288 + - - 1.4837394476 + - 0.7094153363 + - 0.0143419538 + - - 0.1735782048 + - 1.1126361739 + - -0.0130766799 + - - -2.4204734533 + - 0.0009953267 + - 1.056422736 + - - -2.4506431414 + - 0.8820246716 + - -0.4826516207 + - - -2.4503826891 + - -0.8831459095 + - -0.4808399169 + - - -0.2620017633 + - -2.0981773299 + - -0.0233599997 + - - 2.3428533328 + - -1.3591526663 + - 0.0224201131 + - - 2.3429197201 + - 1.3590743262 + - 0.0224004752 + - - -0.2619250137 + - 2.0982191577 + - -0.023407943 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 522814dfb9..5f0611262d 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.8174611279979596 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.243128886 + - 0.0290720835 + - 0.0402664039 + - - 0.7517422369 + - 0.0744276212 + - 0.0041133929 + - - -0.0245350354 + - 1.152580029 + - 0.0269351375 + - - -1.4872747296 + - 0.812056318 + - -0.0937845229 + - - -1.5049843789 + - -0.706805683 + - 0.1678979018 + - - -0.0736522535 + - -1.1833432148 + - -0.1334643201 + - - 2.6383221687 + - -0.4413091186 + - -0.8641912569 + - - 2.6724771961 + - 1.0271498584 + - 0.1221894814 + - - 2.5952195929 + - -0.5681863343 + - 0.8850841283 + - - 0.3455847473 + - 2.1696724192 + - 0.0773656093 + - - -1.8552143033 + - 1.0542358376 + - -1.09698824 + - - -2.1154004304 + - 1.3619954404 + - 0.6094678693 + - - -2.2607277067 + - -1.230332605 + - -0.4168023383 + - - -1.7265208781 + - -0.8848057355 + - 1.2217911166 + - - 0.0216940208 + - -1.5801799472 + - -1.1511567846 + - - 0.258017239 + - -1.9761627383 + - 0.5414564563 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 01e32bf0d5..b7edf5c259 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.04496940545484 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.26622642 + - -0.0765043596 + - 1.67e-06 + - - -0.1265052525 + - 0.3843843876 + - -6.9924e-06 + - - -1.3363875232 + - -0.0990513736 + - 1.0657e-06 + - - 1.7997682706 + - 0.282010465 + - 0.8810920903 + - - 1.306746227 + - -1.1736533345 + - -0.0006522593 + - - 1.800162917 + - 0.2830486697 + - -0.8804244902 + - - -1.5096302791 + - -1.1779054104 + - 1.61563e-05 + - - -2.2170490013 + - 0.5335276839 + - -5.9577e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index f295c75c28..9a28f86d6c 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.507485560668414 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.6994127645 + - -0.1474425898 + - -0.021550413 + - - 2.3558710688 + - 0.5667136749 + - 0.0458044121 + - - 1.1749026082 + - -0.3936997441 + - -0.0223412672 + - - -0.1720988597 + - 0.317451858 + - 0.0355311212 + - - -1.3415162017 + - -0.6509410566 + - -0.0396458461 + - - -2.9708304126 + - 0.1432040611 + - 0.0686797658 + - - 4.5307552115 + - 0.5562122642 + - 0.0307873989 + - - 3.8081430053 + - -0.8542356309 + - 0.8036408617 + - - 3.7966643215 + - -0.7100836754 + - -0.9523850055 + - - 2.2794511776 + - 1.2875188918 + - -0.7739860303 + - - 2.2921491219 + - 1.148588069 + - 0.970249788 + - - 1.244375785 + - -1.1117990494 + - 0.8023550378 + - - 1.2396818849 + - -0.9812019882 + - -0.945022883 + - - -0.2429062486 + - 1.0327168047 + - -0.7901873029 + - - -0.248844239 + - 0.9016665239 + - 0.9563582471 + - - -1.3166927069 + - -1.344240248 + - 0.8033803531 + - - -1.2940784475 + - -1.2519065657 + - -0.94811011 + - - -2.8548405458 + - 0.8830067712 + - -1.0427446513 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 42ba0581f3..a84a5d4633 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.73705843236387 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9300223856 + - -0.5065271391 + - -0.1082516143 + - - 1.7801021413 + - 0.4188020036 + - 0.2678703489 + - - 0.4314098029 + - -0.0906118111 + - -0.2239830141 + - - -0.7213404353 + - 0.8321001948 + - 0.1501083255 + - - -2.0673361477 + - 0.3362381692 + - -0.3333465903 + - - -2.3515895697 + - -0.8959048755 + - 0.3234080615 + - - 3.8866067452 + - -0.1273935959 + - 0.2533924462 + - - 3.0032676574 + - -0.6177290786 + - -1.1923441813 + - - 2.7829482442 + - -1.5019449882 + - 0.3157739271 + - - 1.7433609177 + - 0.5370615483 + - 1.3554345278 + - - 1.9618811724 + - 1.417761665 + - -0.1417594113 + - - 0.4631255932 + - -0.2054358147 + - -1.314024138 + - - 0.243319456 + - -1.0858056419 + - 0.186309604 + - - -0.5511149757 + - 1.8281669821 + - -0.270873204 + - - -0.7647216816 + - 0.9498936584 + - 1.2371878895 + - - -2.0412569176 + - 0.1923111514 + - -1.4208702069 + - - -2.8426680471 + - 1.0765113114 + - -0.1081190203 + - - -3.1891780879 + - -1.236166698 + - -0.0017574593 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index 1426661dec..db89a8af6c 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.732965061840135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4029882044 + - -0.0725100373 + - -0.0121117491 + - - 0.9962247974 + - 0.5083074661 + - 0.0729660671 + - - -0.0682253962 + - -0.5677587974 + - -0.0745136292 + - - -1.7708374262 + - 0.0449289573 + - 0.0716609818 + - - 3.1587861111 + - 0.70672159 + - 0.0876266284 + - - 2.5730175286 + - -0.8051978824 + - 0.7792510336 + - - 2.5648775772 + - -0.5739022345 + - -0.9684319774 + - - 0.8555228428 + - 1.2595838437 + - -0.708869011 + - - 0.8521845675 + - 1.0229695635 + - 1.0250974962 + - - 0.0274980221 + - -1.3078451552 + - 0.7224650405 + - - 0.0439104921 + - -1.1007763585 + - -1.0191678917 + - - -1.7283239564 + - 0.8713515277 + - -0.9825911603 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index 641df3a3b2..702dfe8fd5 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.03388890662322 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5314926424 + - -0.5167442818 + - -0.1281917294 + - - 0.6335064814 + - 0.6399979003 + - 0.2914585316 + - - -0.7592007584 + - 0.5445050317 + - -0.2954082598 + - - -1.3803496419 + - -0.6300648352 + - 0.2186212508 + - - 1.6456464983 + - -0.545981183 + - -1.2144067946 + - - 2.5255742423 + - -0.4224979014 + - 0.3098713876 + - - 1.1079733136 + - -1.4685543925 + - 0.1896855148 + - - 1.0699243257 + - 1.5918411349 + - -0.0228751013 + - - 0.5463139968 + - 0.6739289739 + - 1.3805052005 + - - -0.6974489936 + - 0.4964146456 + - -1.3900104159 + - - -1.3414158175 + - 1.4327483041 + - -0.0270272596 + - - -2.2485606227 + - -0.7239328015 + - -0.1818637923 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index 1e6a9d5802..9c70150ae1 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.60032326085668 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1895030155 + - -0.1530728289 + - 8.5e-09 + - - -0.2123775413 + - 0.3895698413 + - 2.697e-07 + - - -1.306942036 + - -0.3167391689 + - -9.5e-08 + - - 1.7344643232 + - 0.1958365814 + - 0.878872024 + - - 1.7344608366 + - 0.1958295198 + - -0.8788770152 + - - 1.1878288019 + - -1.2412499324 + - 4.3026e-06 + - - -0.3062653285 + - 1.4800947877 + - -4.618e-07 + - - -2.3715892628 + - -0.1490580175 + - 5.13e-08 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index 6d9cddfb78..106a181aa9 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.47915537027896 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1323879161 + - -2.2286e-06 + - 7.59536e-05 + - - 0.3368958907 + - 0.0001083235 + - -0.0005729442 + - - 1.5708231027 + - -3.9699e-05 + - 0.0002794955 + - - -1.5499259914 + - -0.1431520351 + - 1.0047781031 + - - -1.5512140073 + - 0.9413769663 + - -0.3779083092 + - - -1.5508464651 + - -0.7986233068 + - -0.6255648235 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index 79f466f30f..bfe4ba8964 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.81116826912108 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1345382059 + - -0.0321294195 + - -0.0002057213 + - - -0.3089568693 + - 0.0419416628 + - -0.0004583268 + - - -1.5847593588 + - 0.0112831744 + - 0.0004934274 + - - 1.5662494063 + - 0.4257589766 + - 0.889725768 + - - 1.4094506965 + - -1.0935183188 + - 0.0132233907 + - - 1.5655196175 + - 0.4030173048 + - -0.9018244437 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index 87bfb2d4f2..74b1e672bf 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.781568920397998 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.33356e-05 + - 1.7290097819 + - -0.1438230167 + - - -3.509e-07 + - 0.3347688137 + - 0.4304273718 + - - 1.4593887558 + - -0.5566419253 + - -0.0702764354 + - - -1.4593962101 + - -0.556629704 + - -0.0702773686 + - - -0.8885538918 + - 2.2617293407 + - 0.1931878594 + - - 0.8883754896 + - 2.2618499183 + - 0.1935375586 + - - 0.0002330225 + - 1.6879549109 + - -1.2318588089 + - - -5.8045e-06 + - 0.3314119542 + - 1.5149219286 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index ce22b52edc..6251564aac 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.3130016799997726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.7813e-06 + - -1.7408225338 + - 0.0 + - - 7.714e-07 + - -0.4222114168 + - 0.0 + - - -1.4474302951 + - 0.5160802851 + - 2.4e-09 + - - 1.4474343239 + - 0.5160737988 + - 0.0 + - - 0.9330494504 + - -2.2842161322 + - 0.0 + - - -0.9330758807 + - -2.2841995902 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index bb752aa633..9b69ae1474 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -118.98864024466128 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.368729578 + - -2.5279e-06 + - 0.0906655126 + - - 0.0615476624 + - -4.67e-08 + - -0.3582053592 + - - 0.7108494679 + - -1.097844456 + - 0.1357365464 + - - 0.7108448039 + - 1.097846716 + - 0.1357367363 + - - -1.4027780207 + - -0.0002534156 + - 1.1794014337 + - - -1.8733092516 + - -0.8872649702 + - -0.288115967 + - - -1.8731676407 + - 0.8875157757 + - -0.287705284 + - - 0.1970979601 + - -2.2821e-06 + - -1.4416006473 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index 3ae1e2c270..f93f3f242d 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.25452644052729 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.3803646481 + - - 0.0 + - 0.0 + - 0.067672691 + - - 1.0775742984 + - 0.0 + - -0.6950827568 + - - -1.0775742984 + - 5.1e-09 + - -0.6950827568 + - - 0.9370307254 + - 0.0 + - 1.911624121 + - - -0.9370307254 + - -4.47e-08 + - 1.911624121 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index 4df77a9d56..5f80021812 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.07971733786562 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5510495073 + - 1.7863124625 + - 0.0121709376 + - - 0.0037626879 + - 0.3963552566 + - 0.2375332513 + - - -1.318112465 + - 0.3863415364 + - -0.1870612009 + - - -1.9948226854 + - -0.8238745152 + - 0.1007270033 + - - 0.7175304092 + - -0.5760599636 + - -0.5041887835 + - - 1.8834948907 + - -1.0371321651 + - 0.1394323173 + - - -0.011191596 + - 2.5108093861 + - 0.5996665325 + - - 0.4611816008 + - 2.0344967284 + - -1.044849668 + - - 1.5998542105 + - 1.8390948872 + - 0.3037048387 + - - 0.0552511421 + - 0.1129271727 + - 1.304885288 + - - -3.0326483455 + - -0.6820869314 + - -0.1910875108 + - - -1.9507232121 + - -1.0479068936 + - 1.1731391429 + - - -1.5694639979 + - -1.6595129856 + - -0.4565481423 + - - 2.30032413 + - -1.8283865863 + - -0.4795022396 + - - 2.6347752829 + - -0.2480615685 + - 0.2491661621 + - - 1.6563908294 + - -1.443592024 + - 1.1322444145 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 356d1ccf05..317be68a9d 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.717167302485926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0018016408 + - 0.0031120136 + - 1.7607750115 + - - 0.0005863237 + - -0.0002813455 + - 0.2490435918 + - - -0.958322835 + - 1.3669281149 + - -0.3628637533 + - - 1.6643945978 + - 0.1455441097 + - -0.3603579938 + - - -0.705129658 + - -1.5141659803 + - -0.3601458809 + - - -1.0262940984 + - -0.0839126266 + - 2.1169998828 + - - 0.4330964506 + - 0.9346400925 + - 2.1181332629 + - - 0.584473768 + - -0.8389176283 + - 2.1232049117 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index f05ff3da0b..07c1360290 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.02578381232967 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9289873321 + - -0.2157214559 + - 1.47228e-05 + - - 0.6877616225 + - 0.1769685994 + - -5.0732e-05 + - - -0.5548335315 + - 0.5638070082 + - -1.08256e-05 + - - -1.7351726092 + - -0.3680537978 + - -1.18989e-05 + - - 2.4628273384 + - -0.3829651635 + - -0.9274263695 + - - 2.4626109742 + - -0.383127446 + - 0.9275535884 + - - -0.7551127747 + - 1.6314353248 + - 0.0001673451 + - - -1.4112344234 + - -1.4071855241 + - -0.0017006349 + - - -2.3588399562 + - -0.2012351578 + - 0.8800532004 + - - -2.3607080418 + - -0.1989241568 + - -0.8782947267 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index ec70d78158..b15a17bfbf 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.787928188726573 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5266670935 + - 0.0911867798 + - -0.2571760157 + - - 1.2290188361 + - 0.7008088944 + - 0.2568337534 + - - -0.0268832674 + - -0.0333961184 + - -0.2145503771 + - - -0.1043336811 + - -1.4369876263 + - 0.1963151915 + - - -1.2893878307 + - 0.675654575 + - 0.277072337 + - - -2.5445888777 + - 0.1311273046 + - -0.2189702849 + - - 2.6674386515 + - -0.9257558844 + - 0.1132085158 + - - 3.3910545638 + - 0.6745558047 + - 0.0607470018 + - - 2.5345167481 + - 0.0536660997 + - -1.3492329345 + - - 1.1639976056 + - 1.7445518698 + - -0.0656377461 + - - 1.2335484295 + - 0.7165898997 + - 1.3530847653 + - - -0.0426414659 + - -0.0279521006 + - -1.3115920324 + - - 0.053973873 + - -1.5176550662 + - 1.1962413216 + - - 0.6013828594 + - -1.9976092292 + - -0.2629980129 + - - -1.237508801 + - 1.7352038326 + - 0.0162663888 + - - -1.3009089594 + - 0.6281217962 + - 1.3726342769 + - - -2.5144654433 + - -0.8792184769 + - -0.1297637412 + - - -2.6444191393 + - 0.3309989221 + - -1.2074503352 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index 11052086d4..313733339e 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {1,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.215777922455993 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7554942626 + - -0.7121159322 + - 0.0029469221 + - - -0.4735146472 + - 0.0354249931 + - -0.3227332726 + - - -0.528884957 + - 1.3823072001 + - 0.2357865975 + - - 0.7358824406 + - -0.674023568 + - 0.2678371726 + - - 1.9684234785 + - 0.0188621471 + - -0.1099307163 + - - -1.8834097277 + - -0.7804687339 + - 1.0848081683 + - - -1.7407898838 + - -1.7195340507 + - -0.4171134453 + - - -2.6232910702 + - -0.1907572704 + - -0.4046425569 + - - -0.344081471 + - 0.0433000438 + - -1.4186156688 + - - -1.2214941247 + - 1.9462093823 + - -0.2406129291 + - - 0.3748256072 + - 1.8268870093 + - 0.1175731275 + - - 0.6459091022 + - -0.6391316285 + - 1.3561570875 + - - 0.7163413834 + - -1.7280683945 + - -0.037334742 + - - 2.2116709215 + - -0.1828772901 + - -1.0724133984 + - - 2.746308428 + - -0.279457455 + - 0.4628982559 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index adf134c784..ada8c6c8da 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.503993733877195 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4888515996 + - -0.5757086495 + - 6.11815e-05 + - - -2.1556517198 + - 0.070373832 + - -3.19193e-05 + - - 0.4888515996 + - 0.5757086495 + - 6.11815e-05 + - - 2.1556517198 + - -0.070373832 + - -3.19193e-05 + - - -0.3736892347 + - -1.1913629764 + - 0.8874203689 + - - -0.3736093123 + - -1.1914244605 + - -0.8872447835 + - - 0.3736093123 + - 1.1914244605 + - -0.8872447835 + - - 0.3736892347 + - 1.1913629764 + - 0.8874203689 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 4cc0b8298a..f7d0630d76 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.3160659333571743 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.48633e-05 + - 1.876778226 + - - -0.0 + - 7.07921e-05 + - 0.5910644578 + - - 0.0 + - -7.07921e-05 + - -0.5910644578 + - - -0.0 + - 1.48633e-05 + - -1.876778226 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index ad66a3347c..8b4b9f93f0 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -106.0019597459224 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6807176922 + - -0.3144593987 + - 0.5105100396 + - - 1.4385788776 + - 0.1711587406 + - -0.5449803379 + - - -0.6807176922 + - 0.3144593987 + - 0.5105100396 + - - -1.4385788776 + - -0.1711587406 + - -0.5449803379 + - - 0.6043732326 + - -1.3975097221 + - 0.4008147922 + - - 1.1997456648 + - -0.0725661386 + - 1.4409479524 + - - -0.6043732326 + - 1.3975097221 + - 0.4008147922 + - - -1.1997456648 + - 0.0725661386 + - 1.4409479524 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index a80ad17a77..a9b08b8ccc 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.42677245550702 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9642959225 + - -0.1172159582 + - 0.0002309381 + - - 1.7114523093 + - 0.5254281825 + - -0.0007070041 + - - 0.6445767324 + - -0.3944041474 + - 0.0001661068 + - - -0.6445831181 + - 0.3944752596 + - 0.0003706758 + - - -1.7114190308 + - -0.5254046175 + - -0.0005285304 + - - -2.9643092512 + - 0.1171440354 + - 0.000120494 + - - 3.0888139157 + - -0.7473172248 + - -0.8882952744 + - - 3.0893421514 + - -0.7436522003 + - 0.8912718252 + - - 3.7296395689 + - 0.6556897267 + - -0.0016054515 + - - 0.685272886 + - -1.0394667254 + - 0.8872980496 + - - 0.6844428414 + - -1.0401668852 + - -0.8864922177 + - - -0.684618002 + - 1.0404549446 + - -0.8861220554 + - - -0.6851559207 + - 1.0393122889 + - 0.8876717572 + - - -3.7295794048 + - -0.6558360884 + - -0.0011368086 + - - -3.0893357247 + - 0.7441421035 + - 0.8907684744 + - - -3.0889702521 + - 0.746656404 + - -0.888803311 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index 888d50f979..5af03a6279 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.7986821486418534 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7590776075 + - -0.4406221556 + - 0.1046601908 + - - 0.6746138613 + - 0.9399308404 + - -0.3506016814 + - - -0.6746556897 + - 0.9399416092 + - 0.3505545609 + - - -1.759093357 + - -0.4406583215 + - -0.1045943594 + - - 1.1073204204 + - -1.3808753871 + - -0.5927165268 + - - 1.2295063477 + - 1.8367747128 + - -0.068816359 + - - 0.5484140675 + - 0.9547383892 + - -1.4320117035 + - - -0.5484418964 + - 0.9548517161 + - 1.4319634157 + - - -1.2295625793 + - 1.8367515877 + - 0.0686924855 + - - -1.1067333992 + - -1.3809880829 + - 0.592118108 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index 38ef518663..8d78a57b51 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.50236829587396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.232968052 + - 0.0225637525 + - 0.0 + - - 0.1153115621 + - -0.0062394481 + - 0.0 + - - 1.3816980563 + - -0.1482031489 + - 0.0 + - - -1.7991584119 + - 0.0254118384 + - -0.9261587669 + - - -1.7991584119 + - 0.0254118384 + - 0.9261587669 + - - 2.0140681774 + - 0.7404482171 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 7f99871fb8..a51a40283a 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.43804434325455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.3058466178 + - 1.28927e-05 + - -9.3632e-06 + - - 1.6769078702 + - -2.37654e-05 + - 5.053e-07 + - - 0.7242206229 + - 1.4542338981 + - 5.7919e-06 + - - -0.849641468 + - 0.6960087731 + - 5.2033e-06 + - - -2.0490476223 + - 1.3985138084 + - 3.201e-07 + - - -3.2412463453 + - 0.6960356112 + - -6.3588e-06 + - - -3.2412590125 + - -0.6960009216 + - -7.4423e-06 + - - -2.0490676097 + - -1.3984976395 + - -9.926e-07 + - - -0.849652707 + - -0.6960026779 + - 5.0575e-06 + - - 0.7241932067 + - -1.454263176 + - 6.8448e-06 + - - -2.0465514423 + - 2.4809579409 + - -4.478e-07 + - - -4.1784789647 + - 1.235943412 + - -1.23235e-05 + - - -4.1785021676 + - -1.2358928117 + - -1.47524e-05 + - - -2.0465932172 + - -2.4809455091 + - -2.6066e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index df36235750..d23329488d 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.828680443426478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8345016089 + - -0.1112928452 + - 0.0 + - - 0.6093489748 + - 0.4026727961 + - 0.0 + - - -0.6093370298 + - -0.4026385343 + - 0.0 + - - -1.8345122999 + - 0.11127115 + - 0.0 + - - 2.7136624196 + - 0.5183037069 + - 0.0 + - - 1.9922338488 + - -1.1837579851 + - 0.0 + - - 0.4758006972 + - 1.4807238559 + - 0.0 + - - -0.4757583563 + - -1.480686469 + - 0.0 + - - -2.7136312589 + - -0.5183842032 + - 0.0 + - - -1.9923148742 + - 1.1837256946 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index eb85bed1ab..c1f3d06dbb 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 113.76031011531244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.6359e-06 + - 1.8893746518 + - - -0.0 + - -2.5903e-06 + - 0.6896962954 + - - -0.0 + - -2.22564e-05 + - -0.6896962987 + - - 0.0 + - 4.7811e-06 + - -1.8893746469 + - - 0.0 + - 1.31071e-05 + - 2.9525202274 + - - 1.0e-10 + - 5.54709e-05 + - -2.9525202366 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index a5be8c94bd..cd6487f07f 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.392760537281543 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2967385234 + - 1.12639e-05 + - 1.17261e-05 + - - 0.67317875 + - 2.71948e-05 + - -3.8747e-06 + - - -0.2810367688 + - 1.4588080736 + - 0.0867688236 + - - -1.8741783181 + - 0.69368352 + - -0.3062288745 + - - -1.8741340135 + - -0.6937643903 + - 0.3062608458 + - - -0.2809724169 + - -1.4587869372 + - -0.0867989506 + - - -2.6631593214 + - 1.3180811956 + - 0.1115605517 + - - -1.9893495424 + - 0.6464270197 + - -1.3889351303 + - - -2.6631055714 + - -1.3182157441 + - -0.1114709738 + - - -1.9892534784 + - -0.6464888231 + - 1.3889713872 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index 3befa99b86..f4f7fa7116 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.166609732839154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9424323362 + - -0.6621077238 + - 0.1927458632 + - - -1.0034500871 + - 0.5203567205 + - -0.8190520312 + - - -0.0020631494 + - 1.3688708219 + - -0.04833433 + - - 1.0100526727 + - 0.5813446967 + - 0.7728762736 + - - 2.0254198898 + - -0.5803965817 + - -0.1887297588 + - - -2.5233544515 + - 0.2403675649 + - 0.9963372223 + - - -0.4851890708 + - -0.098752442 + - -1.552145468 + - - -1.6985634569 + - 1.1538927113 + - -1.3668368983 + - - -0.5413987271 + - 2.0413138158 + - 0.6267911494 + - - 0.5286641123 + - 1.9986508808 + - -0.7678558374 + - - 0.520906298 + - 0.0268995177 + - 1.5707924977 + - - 1.7202327696 + - 1.2648083017 + - 1.237519012 + - - 1.1236650511 + - -1.5705448961 + - -0.2417988216 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index 8cc0de3911..b6cc84036f 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.27647842645711 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2240773111 + - 0.6035235551 + - 0.0 + - - 0.0843739929 + - 1.2846291459 + - 0.0 + - - -1.134756873 + - 0.7583008034 + - 0.0 + - - -1.1548767359 + - -0.5693003055 + - 0.0 + - - -0.0893371461 + - -1.3616913879 + - 0.0 + - - 1.0705122623 + - -0.7153682024 + - 0.0 + - - 0.1555399291 + - 2.3669601555 + - 0.0 + - - -2.1273419952 + - -1.0491729327 + - 0.0 + - - 1.9718619067 + - -1.318481845 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index 1b149a4399..faa5f7371d 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -105.95116320261714 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2485994331 + - -1.3150512 + - 0.2666537204 + - - -1.0040015723 + - -0.8633786914 + - -0.1809309337 + - - -1.2635302147 + - 0.4427302072 + - 0.2663014117 + - - -0.2454835293 + - 1.3008908516 + - -0.181359626 + - - 1.01481755 + - 0.8723765144 + - 0.2672815187 + - - 1.249552225 + - -0.4374874106 + - -0.1815502724 + - - -1.7628226323 + - -1.5163739585 + - 0.2379968079 + - - -1.0285298569 + - -0.8847312532 + - -1.2827851699 + - - -0.2506953898 + - 1.3319773342 + - -1.283290356 + - - -0.4313307438 + - 2.2850609477 + - 0.2367481653 + - - 1.279081178 + - -0.4474388959 + - -1.2834999637 + - - 2.194800557 + - -0.7690868443 + - 0.2359823025 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index 64b785474f..f33404f644 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.011925202578135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4591304123 + - 0.5226391364 + - 0.2963988626 + - - -1.1995796895 + - 0.142489076 + - -0.9595164797 + - - -0.3556237156 + - -1.092352856 + - -0.6711656722 + - - 0.3558948179 + - -1.0874242444 + - 0.6787691515 + - - 1.1992323612 + - 0.1498042845 + - 0.9582924474 + - - 2.4593169116 + - 0.520526965 + - -0.2998696253 + - - -3.1353793412 + - -0.6303985039 + - 0.1928960174 + - - -1.6836083931 + - 0.0535869872 + - -1.9306429486 + - - -0.5750954003 + - 1.0362752677 + - -1.0026426389 + - - 0.3824158813 + - -1.178413669 + - -1.4726843977 + - - -0.9895949243 + - -1.9813644135 + - -0.7295520096 + - - 0.9904360982 + - -1.9756127401 + - 0.7432207713 + - - -0.3821511779 + - -1.1684391982 + - 1.4807728217 + - - 0.5744324071 + - 1.0437136255 + - 0.9946309258 + - - 1.6828659913 + - 0.0681194936 + - 1.9302598323 + - - 3.1331522255 + - -0.6332220323 + - -0.1890028535 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index 2e802b6420..44a0d8b785 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {7,S} 12 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.99019072777114 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7073836416 + - -1.141e-07 + - 0.0 + - - 1.3585328573 + - 7.864e-07 + - -5.0e-10 + - - 0.693618004 + - 1.2098355438 + - 0.0 + - - -0.6936184735 + - 1.2098343177 + - 0.0 + - - -1.3585328573 + - -7.864e-07 + - -5.0e-10 + - - -2.7073836416 + - 1.141e-07 + - -1.13e-08 + - - -0.693618004 + - -1.2098355438 + - 1.04e-08 + - - 0.6936184735 + - -1.2098343177 + - -1.56e-08 + - - 1.258230171 + - 2.1317280116 + - 0.0 + - - -1.2582355551 + - 2.1317237464 + - 0.0 + - - -1.258230171 + - -2.1317280116 + - 1.093e-07 + - - 1.2582355551 + - -2.1317237464 + - -5.6e-08 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index f75a745fc8..2e4951b282 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.13117302554322 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0005439824 + - -1.3783441679 + - -0.2944760275 + - - -1.162825346 + - -0.7321381973 + - 0.1955186276 + - - -1.1633957143 + - 0.7312665207 + - -0.1955219038 + - - -0.0005398046 + - 1.3783441037 + - 0.2944763325 + - - 1.1628246091 + - 0.7321355841 + - -0.1955271671 + - - 1.1633951802 + - -0.7312638496 + - 0.1955302756 + - - -1.2038925754 + - -0.82063055 + - 1.2894626272 + - - -2.0201071899 + - -1.2501010872 + - -0.2340836522 + - - -1.2045619193 + - 0.8197731549 + - -1.2894644532 + - - -2.021069715 + - 1.2485590948 + - 0.2341106137 + - - 1.2038742263 + - 0.8206116502 + - -1.2894731812 + - - 2.0201120342 + - 1.2501061314 + - 0.2340544442 + - - 1.2045449693 + - -0.8197543405 + - 1.2894747829 + - - 2.0210743732 + - -1.2485638873 + - -0.2340826151 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index a0fe22b846..ffe7a960ae 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.62796851554695 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8537013448 + - -0.593952043 + - -0.0209635226 + - - 1.9189542042 + - 0.3319785403 + - 0.1298123458 + - - 0.5679244057 + - 0.296907408 + - -0.5154945708 + - - -0.5679186111 + - 0.296779891 + - 0.5155375152 + - - -1.9189432997 + - 0.3319871488 + - -0.129778644 + - - -2.8537172061 + - -0.5939334098 + - 0.0208859207 + - - 2.6906672973 + - -1.4583566274 + - -0.6549847704 + - - 3.8109981094 + - -0.520464469 + - 0.4782787245 + - - 2.1173558672 + - 1.1835325928 + - 0.7768020174 + - - 0.4514384699 + - 1.1715828297 + - -1.1647382821 + - - 0.4842466819 + - -0.5853928153 + - -1.1543339927 + - - -0.4842319996 + - -0.5856702078 + - 1.1541719927 + - - -0.4514495489 + - 1.1713016404 + - 1.1649915672 + - - -2.1173071572 + - 1.1836111178 + - -0.7766894958 + - - -3.8110145003 + - -0.520365389 + - -0.478343777 + - - -2.6907082457 + - -1.4583838848 + - 0.6548517508 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index 3eda1c0f32..59e3e20199 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.28364867458245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4397533133 + - -1.0978320182 + - 0.0 + - - -1.1148169531 + - 0.0297167712 + - 0.0 + - - -0.3539534984 + - 1.157040823 + - 0.0 + - - 0.8685128049 + - 0.6786121599 + - 0.0 + - - 0.8355479464 + - -0.6625238803 + - 0.0 + - - -2.1920380752 + - 0.0441397364 + - 0.0 + - - 1.7823633936 + - 1.2497126925 + - 0.0 + - - 1.5946116273 + - -1.3206204866 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index dabb1cb02f..249073c0ed 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.02657019390668 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9956169394 + - 0.5142574748 + - 0.0 + - - -0.1016315652 + - 1.2224803196 + - 0.0 + - - -1.126030877 + - 0.3060016527 + - 0.0 + - - -0.6319901867 + - -0.9638363223 + - 0.0 + - - 0.734155148 + - -0.8187965524 + - 0.0 + - - 2.000167583 + - 0.9055337285 + - 0.0 + - - -2.1574945329 + - 0.6158838094 + - 0.0 + - - -1.109013518 + - -1.9275039595 + - 0.0 + - - 1.4131001341 + - -1.5582367802 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 800e8fced7..def5975fee 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.99096850741204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0016069693 + - 0.4081972343 + - 0.0 + - - -0.0816422995 + - 1.1958683991 + - 0.0 + - - -1.101098832 + - 0.3538269863 + - 0.0 + - - -0.6707622446 + - -0.9884605951 + - 0.0 + - - 0.6992158683 + - -0.9074206341 + - 0.0 + - - 1.9120220597 + - 0.8312887837 + - 0.0 + - - -2.1082559096 + - 0.7378142532 + - 0.0 + - - -1.271865117 + - -1.8803798759 + - 0.0 + - - 1.4642175285 + - -1.664857137 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index 5101a03b08..c33c2f4ce6 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.076007016908374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9287711369 + - -1.4942395679 + - 0.2558016816 + - - -0.7109011719 + - -0.1249098951 + - -0.3704911192 + - - -1.9073776867 + - 0.7888294161 + - -0.1397153458 + - - 0.7509675514 + - 0.7280001775 + - 0.2958229552 + - - 2.0632180987 + - -0.3694127922 + - -0.2700437836 + - - -0.0825897176 + - -2.1601934476 + - 0.0876234019 + - - -1.0802158234 + - -1.3983968305 + - 1.3324920885 + - - -1.8134961377 + - -1.9681446433 + - -0.1763495862 + - - -0.5472302496 + - -0.2363133661 + - -1.446266783 + - - -2.0620214364 + - 0.9539133995 + - 0.9287555465 + - - -1.765854614 + - 1.7577440759 + - -0.6184058935 + - - -2.8117487711 + - 0.3311735256 + - -0.5439543917 + - - 3.00725777 + - 0.1257944714 + - -0.0497984163 + - - 2.0459017279 + - -1.3274797842 + - 0.2461377046 + - - 1.9975078107 + - -0.5277032066 + - -1.3467095514 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index 2775180456..a0dfb78740 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.00731054082093 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2224530623 + - 1.5456710431 + - 0.0138907662 + - - 0.2382603245 + - 0.4348706333 + - 0.3498961154 + - - 0.9560982391 + - -1.2089123174 + - 0.0051572616 + - - -1.1102218232 + - 0.6447946394 + - -0.3355777083 + - - -2.2018713113 + - -0.3133054968 + - 0.1169303045 + - - 2.1728647185 + - 1.3988718219 + - 0.5245250989 + - - 1.4158931698 + - 1.5705027301 + - -1.0611338331 + - - 0.8138864709 + - 2.516488013 + - 0.303896688 + - - 0.0808255493 + - 0.4082174928 + - 1.4326303215 + - - 1.1622238526 + - -0.9982707705 + - -1.3041251913 + - - -0.9656776154 + - 0.5696123511 + - -1.4184314836 + - - -1.4233719111 + - 1.6754690948 + - -0.1383694754 + - - -2.3742580167 + - -0.2256674187 + - 1.1921718929 + - - -1.9284845908 + - -1.3465354371 + - -0.095001779 + - - -3.1431949663 + - -0.0982757128 + - -0.3895152908 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 0bb9f6e31b..9850fa0152 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.76215783453353 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0605499399 + - -0.000413202 + - -0.0001412601 + - - 0.5995798227 + - -7.35812e-05 + - 0.000235855 + - - -0.599487018 + - 0.0001634616 + - 0.0002688905 + - - -2.0604571048 + - 0.000414766 + - -4.93572e-05 + - - 2.4492817073 + - 0.8724297323 + - -0.5250208709 + - - 2.4488962821 + - -0.891092871 + - -0.4944741237 + - - 2.4498687697 + - 0.0171454873 + - 1.0180912409 + - - -2.448831239 + - 0.8634590315 + - -0.5411376435 + - - -2.4497362758 + - 0.0371897141 + - 1.0176862516 + - - -2.4492048582 + - -0.8991971642 + - -0.4776193124 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 27e8b5dcfb..be514ccf35 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 C u0 p0 c0 {1,T} {3,S} 6 C u0 p0 c0 {2,T} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 132.32726822234812 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 7.02478e-05 + - -5.07986e-05 + - 3.1288164598 + - - -3.18827e-05 + - 0.0002384358 + - 1.978880043 + - - -7.98238e-05 + - 5.66784e-05 + - 0.5995775659 + - - -2.72344e-05 + - -0.0002993484 + - -0.5995775593 + - - 1.43442e-05 + - -0.0002619228 + - -1.978880106 + - - 3.65494e-05 + - 0.0002789332 + - -3.1288164114 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 204259a11d..9fa371d34a 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.32962655932203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3365234769 + - 1.4435402519 + - -0.0081395669 + - - 0.2682219308 + - 0.4354279905 + - 0.359989703 + - - 0.8593313867 + - -1.2208644424 + - -0.0701061292 + - - -1.0603504674 + - 0.7043832928 + - -0.3248595064 + - - -2.1886726195 + - -0.2146396611 + - 0.1179594815 + - - 1.5067040233 + - 1.4411763208 + - -1.0854348651 + - - 2.2775612862 + - 1.2190388587 + - 0.4906018982 + - - 1.0136443269 + - 2.4432419334 + - 0.2901478274 + - - 0.1296495746 + - 0.4014501928 + - 1.4409521345 + - - -0.9131940791 + - 0.6378868556 + - -1.4062439048 + - - -1.3228258943 + - 1.7445591735 + - -0.1055483018 + - - -2.3464360902 + - -0.14739624 + - 1.196617492 + - - -3.1233332864 + - 0.0550277686 + - -0.3737968318 + - - -1.9647373605 + - -1.2525605876 + - -0.125191919 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 425695cf90..20bb6708cb 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.309231384280196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3931879197 + - -0.2922947922 + - -0.0648765614 + - - 0.0961132939 + - 0.8998932685 + - 0.2855004229 + - - -1.2060553786 + - 0.4504296364 + - -0.3376342836 + - - -1.675512622 + - -0.7627515963 + - 0.2067937312 + - - 0.4218038532 + - 1.8549708923 + - -0.1198480221 + - - 0.0126794001 + - 0.9609828229 + - 1.3677684891 + - - -1.9679995483 + - 1.201890368 + - -0.1228543049 + - - -1.0899128365 + - 0.3837087032 + - -1.4246707734 + - - -0.9970120184 + - -1.4324659774 + - 0.0609594694 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index fa79b16bf2..2b81902209 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.753244880138188 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2307980489 + - -0.2710342808 + - 0.0082180719 + - - -0.0069165783 + - 0.5377157683 + - -0.0302433867 + - - -1.1898326705 + - -0.2547151827 + - -0.0431512893 + - - 1.2739129312 + - -1.2013498317 + - -0.5406935806 + - - 2.1316257687 + - 0.1122892573 + - 0.4642298953 + - - -0.0581845958 + - 1.131264479 + - -0.9514981032 + - - -0.0236508407 + - 1.2539208544 + - 0.8000437194 + - - -1.1483307231 + - -0.8584922225 + - 0.7052802718 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index f7315a2fe6..d39d1663cf 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.263883705090926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6199450506 + - -1.4397367308 + - -0.1019131657 + - - -0.4189085103 + - 0.00902891 + - 0.3187984149 + - - 0.690424339 + - 0.6053674279 + - -0.3411108541 + - - 1.9418543593 + - 0.1174362985 + - 0.0805308607 + - - -1.6253310986 + - 0.8625619177 + - -0.0145458123 + - - -0.7699152097 + - -1.4946623752 + - -1.1819508428 + - - 0.2329447391 + - -2.0646107867 + - 0.1624272388 + - - -1.4995961507 + - -1.8555780741 + - 0.3915059735 + - - -0.2348565805 + - 0.0461544535 + - 1.4032067535 + - - 2.0380011785 + - 0.1617847776 + - 1.1726590288 + - - 2.7026902173 + - 0.7551401501 + - -0.3651491477 + - - 2.119202679 + - -0.9130529852 + - -0.2435350002 + - - -2.5137563586 + - 0.4857657051 + - 0.4932807979 + - - -1.8067484995 + - 0.8453163593 + - -1.090628477 + - - -1.4573789253 + - 1.8950609808 + - 0.2898487223 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index c1722f85c2..ae10084c96 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.629198335500913 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9691475225 + - -1.3458686693 + - 0.0794106004 + - - 1.439129744 + - -0.0548183669 + - -0.5328252535 + - - 0.5626282959 + - 0.7728808852 + - 0.4065877202 + - - 0.1245670731 + - 2.0694932947 + - -0.2641190751 + - - -0.6347634552 + - -0.008930556 + - 0.9534431576 + - - -1.8043925656 + - -0.6403788446 + - -0.2908688 + - - 1.1665889891 + - -2.0505989588 + - 0.3068439166 + - - 2.5058190316 + - -1.1473869462 + - 1.0101388173 + - - 2.6583209314 + - -1.8481102659 + - -0.5999493129 + - - 0.8715355451 + - -0.2750512387 + - -1.4421736745 + - - 2.2800486722 + - 0.5693397623 + - -0.8470315001 + - - 1.1699162536 + - 1.0279245145 + - 1.2851102042 + - - -0.4468070234 + - 2.6981626739 + - 0.4217284911 + - - -0.5039918403 + - 1.8594057807 + - -1.1312224006 + - - 0.9897269648 + - 2.6410530315 + - -0.6038014842 + - - -1.2401329078 + - 0.643285245 + - 1.5847932602 + - - -0.3133841315 + - -0.8408243321 + - 1.5776643924 + - - -1.0316145163 + - -1.6276772786 + - -0.763182806 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 2cc5ca4fd9..872ecffda0 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.001511436826934 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7182076514 + - -0.7826320562 + - 0.0030555215 + - - -0.4581076369 + - 0.003034241 + - -0.3439242103 + - - -0.586181966 + - 1.4536212892 + - 0.1067436123 + - - 0.7662501857 + - -0.6781659944 + - 0.2755507891 + - - 2.0719508222 + - -0.1190638382 + - -0.0524527376 + - - -1.6483443624 + - -1.8180042039 + - -0.3361100814 + - - -2.6027070946 + - -0.3366930289 + - -0.4543650774 + - - -1.8753709199 + - -0.7955803521 + - 1.0852724233 + - - -0.3280547242 + - -0.0118319638 + - -1.4335736397 + - - -1.4604783116 + - 1.9285278414 + - -0.3413531754 + - - -0.6993523555 + - 1.5063587479 + - 1.1937712875 + - - 0.2863559611 + - 2.0468160367 + - -0.1712885525 + - - 0.7705367943 + - -1.731121969 + - -0.019614884 + - - 0.6599394759 + - -0.6667347447 + - 1.365642183 + - - 2.1600110913 + - 0.8305309968 + - 0.2860356676 + - - 2.2112911019 + - -0.0939653713 + - -1.0558012632 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index 05296a5d44..d7ef30e77e 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.75985004035197 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9929138493 + - -1.4548237663 + - -0.0958685222 + - - -0.8761661316 + - 0.000994836 + - 0.3385484375 + - - -2.1599707657 + - 0.7629338179 + - 0.018104124 + - - 0.3047480847 + - 0.7023902156 + - -0.3284955691 + - - 1.949786357 + - 0.0721390689 + - 0.1151550106 + - - -1.8651989854 + - -1.9254242123 + - 0.3599669536 + - - -1.1074282338 + - -1.5228293597 + - -1.182042697 + - - -0.1159744416 + - -2.0342045267 + - 0.1933650777 + - - -0.7095194122 + - 0.0290352487 + - 1.4200027689 + - - -3.0188322608 + - 0.3037957803 + - 0.5096551259 + - - -2.1001248079 + - 1.802829006 + - 0.3447103538 + - - -2.3521992999 + - 0.7590645238 + - -1.0583071429 + - - 0.3305590856 + - 1.7519162496 + - -0.0293298736 + - - 0.1958444558 + - 0.6836302259 + - -1.4148273082 + - - 1.8921081596 + - -1.0710086568 + - -0.579404249 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index 8e040284d6..607da50bbe 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.16460863390674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.6941336447 + - 0.797575427 + - 0.0080754067 + - - -0.4470257918 + - -0.0063050396 + - -0.343029896 + - - -0.5680555888 + - -1.4502511882 + - 0.1299500579 + - - 0.7786853063 + - 0.6625488751 + - 0.2522875547 + - - 1.940333159 + - -0.03839344 + - -0.1772128893 + - - -1.6271327469 + - 1.825272966 + - -0.3542528783 + - - -2.5836955973 + - 0.3439314314 + - -0.4305622099 + - - -1.8405888868 + - 0.8305132459 + - 1.0912673595 + - - -0.3172757001 + - -0.0030541688 + - -1.430440985 + - - 0.3269986208 + - -2.0198688478 + - -0.1146630634 + - - -0.7073973026 + - -1.4844461611 + - 1.2146030293 + - - -1.4269090462 + - -1.939812786 + - -0.332200616 + - - 0.7014029919 + - 0.6483150456 + - 1.3481523935 + - - 0.8205659371 + - 1.7094894206 + - -0.0708849841 + - - 2.7145447718 + - 0.3753989283 + - 0.2129863293 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index b6b09e621e..80fe4cefd4 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.609303910876857 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4562602619 + - -1.5174325929 + - -0.1897890643 + - - -0.4299800972 + - -0.0064432303 + - 0.0282023161 + - - -0.4944381473 + - 0.2375906685 + - 1.4712030964 + - - -1.6476887476 + - 0.6346411254 + - -0.6238678891 + - - 0.8420651001 + - 0.5902169723 + - -0.598263686 + - - 2.0489022166 + - 0.045597127 + - 0.0228297616 + - - -1.3858134846 + - -1.9311960965 + - 0.2003975255 + - - 0.3670418276 + - -2.0001550538 + - 0.3400827729 + - - -0.3795138127 + - -1.7631395587 + - -1.2518820127 + - - 0.4039577994 + - -0.006508038 + - 1.8779405751 + - - -0.6302586008 + - 1.2280543898 + - 1.6473808623 + - - -1.6381166211 + - 1.7192601188 + - -0.4844612681 + - - -2.5609915599 + - 0.2416110439 + - -0.1767430547 + - - -1.6693947211 + - 0.4328828808 + - -1.6963172439 + - - 0.810159399 + - 0.4398758392 + - -1.6863286331 + - - 0.8305898712 + - 1.6690624134 + - -0.4211690971 + - - 2.2770754355 + - -0.8631315525 + - -0.3598429562 + - - 2.8452000217 + - 0.6451753982 + - -0.1449775361 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index 43e719b12d..670abe12d4 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.789219887060238 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7983809694 + - 0.9199675661 + - 1.2665944247 + - - 0.6613293385 + - 0.0812181921 + - 5.51396e-05 + - - -0.913594012 + - -0.8581107708 + - 0.0008322714 + - - -2.1581816728 + - 0.4448817902 + - 0.0002726609 + - - 1.7438102737 + - -0.9964442498 + - -0.0285363247 + - - 0.7738602922 + - 0.9619425947 + - -1.2399589295 + - - 1.7718859018 + - 1.4176371549 + - 1.2768207029 + - - 0.0336440247 + - 1.6957924475 + - 1.3198071587 + - - 0.7189973897 + - 0.2947633601 + - 2.1561251231 + - - -3.122459305 + - -0.0610077712 + - 0.0146563861 + - - -2.1064126166 + - 1.0574738367 + - -0.8980209376 + - - -2.089690903 + - 1.0744561384 + - 0.8857443781 + - - 2.7292456912 + - -0.5253068778 + - -0.0240777754 + - - 1.6718559931 + - -1.6480293081 + - 0.8437021821 + - - 1.6614933712 + - -1.6113393389 + - -0.9260042062 + - - 0.0166577754 + - 1.7468669503 + - -1.2458257257 + - - 1.7520955062 + - 1.4499134949 + - -1.2583290914 + - - 0.6649961574 + - 0.3691568859 + - -2.1484763628 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index 9b645bb894..763940c61b 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.479303483098594 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1191432027 + - -0.8422938759 + - -1.4499261637 + - - -0.2419547842 + - -0.3886815167 + - 0.0034073363 + - - -0.9361973358 + - 1.3124523532 + - -0.0714955813 + - - -1.2089554199 + - -1.3013370384 + - 0.7506665169 + - - 1.1186042806 + - -0.3992688518 + - 0.714306424 + - - 2.2337266164 + - 0.3875486341 + - 0.0400586524 + - - 0.4848251055 + - -0.1536306476 + - -2.0403684206 + - - 0.3524863736 + - -1.8272612837 + - -1.485973996 + - - -1.1031160201 + - -0.916163266 + - -1.9144765362 + - - -1.0705889698 + - 1.4799166319 + - 1.2525034647 + - - -0.8346110974 + - -2.3288400076 + - 0.739282655 + - - -2.1956998472 + - -1.2843153672 + - 0.2884743337 + - - -1.3130683388 + - -0.9921069152 + - 1.7924621856 + - - 1.4219092665 + - -1.4482036813 + - 0.8118592321 + - - 0.9707856165 + - -0.0287355553 + - 1.7330766627 + - - 1.9379396481 + - 1.4240137348 + - -0.1239143053 + - - 2.5061587224 + - -0.045037399 + - -0.9233522 + - - 3.1284719723 + - 0.3853219967 + - 0.6632796296 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index a07640e9e7..89e1add0ea 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.139973963628133 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2520048351 + - -0.8020963904 + - 0.3354482096 + - - -7.30425e-05 + - -0.0050402104 + - -0.016344613 + - - 0.0010145481 + - 0.1954161128 + - -1.4722800647 + - - 0.0038283343 + - 1.3203124476 + - 0.7520588071 + - - 1.246824533 + - -0.8095856312 + - 0.3361647818 + - - -1.2601521894 + - -1.7489389709 + - -0.2047465655 + - - -2.1527013687 + - -0.2459268801 + - 0.0634354439 + - - -1.2941939211 + - -1.0058248133 + - 1.4067499148 + - - -0.8111738434 + - 0.7353434196 + - -1.7519698606 + - - 0.817248107 + - 0.7293878138 + - -1.7515843116 + - - -0.878300506 + - 1.9132562416 + - 0.4994309222 + - - 0.8904998625 + - 1.9069631484 + - 0.5007153366 + - - 0.0025122532 + - 1.1550050349 + - 1.831913445 + - - 1.2501691073 + - -1.7558269973 + - -0.2051072028 + - - 2.1509445279 + - -0.2581704638 + - 0.0658727632 + - - 1.2865961963 + - -1.0147216173 + - 1.407287454 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index f6e9c5894a..577128c1eb 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.760293826989543 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8362638333 + - 0.7223625518 + - 1.2525413765 + - - 0.343287334 + - 0.0056979685 + - 1.44078e-05 + - - -1.4923300309 + - -0.076134733 + - -7.4841e-05 + - - 0.8366260183 + - 0.7180108302 + - -1.2548613451 + - - 0.8125069609 + - -1.4474174006 + - 0.002543515 + - - 0.4878165128 + - 1.7563475639 + - 1.2747351014 + - - 0.4789141289 + - 0.2225434032 + - 2.1525864754 + - - 1.9297301263 + - 0.7334079458 + - 1.2693610035 + - - -1.705956077 + - 1.2478201056 + - -0.0009285692 + - - 0.4796078259 + - 0.2149858937 + - -2.1532488869 + - - 0.4881022189 + - 1.751871847 + - -1.2808560654 + - - 1.9300985425 + - 0.7290378056 + - -1.2713604882 + - - 0.4564137637 + - -1.9744340035 + - 0.8888328505 + - - 1.9042671768 + - -1.4777846745 + - 0.0024342876 + - - 0.4561813965 + - -1.9775638583 + - -0.8817859773 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index 63027ee0dd..a9117d85b7 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.88573121622379 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9978189461 + - 0.0369591817 + - 9.25639e-05 + - - 0.5502847351 + - 0.0167283144 + - -0.0001580661 + - - -0.1908855697 + - 1.1072143724 + - -6.22259e-05 + - - -1.4081022837 + - 0.5940177201 + - 6.76167e-05 + - - -1.3989733686 + - -0.7515824887 + - 7.02322e-05 + - - -0.14279949 + - -1.0986353732 + - -5.88988e-05 + - - 2.3537250106 + - 0.5490554337 + - 0.8905634866 + - - 2.3537848247 + - 0.5537465425 + - -0.8876130057 + - - 2.3341544152 + - -0.9948555685 + - -0.0025694357 + - - -2.3033483729 + - 1.1901184071 + - 0.0001205804 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index b27e0477fc..afc54399e0 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.53219938807784 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3948618967 + - -1.1751977462 + - 0.3377767692 + - - 0.6113668285 + - 0.1293470746 + - 0.4546159602 + - - 1.3008670682 + - 1.2577343089 + - -0.3118595761 + - - -0.7840974412 + - -0.0702016362 + - -0.119144689 + - - -1.8192751912 + - 0.2372895606 + - 0.7089791666 + - - -0.9638248771 + - -0.4734225865 + - -1.2513616665 + - - 0.9215438613 + - -1.9792459135 + - 0.902936199 + - - 1.4451394282 + - -1.4798793416 + - -0.7073991953 + - - 2.4101598883 + - -1.0425396557 + - 0.7139796427 + - - 0.5301112362 + - 0.4095397049 + - 1.5094061 + - - 0.7520663539 + - 2.196866384 + - -0.2255627096 + - - 1.3661963741 + - 0.9969795044 + - -1.3683885032 + - - 2.3099382171 + - 1.414674927 + - 0.0715507707 + - - -1.6713196675 + - 0.6044728776 + - 1.6299433106 + - - -2.7563004496 + - 0.1553932738 + - 0.3532427654 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index 3b8cd2db49..1b40382a25 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.69431358092687 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2659752742 + - 0.1058956058 + - -3.49934e-05 + - - 0.7741224913 + - 0.2177272134 + - 1.18059e-05 + - - -0.2311525092 + - -1.1792151366 + - 2.87572e-05 + - - -1.6638539062 + - -0.2394700596 + - -5.56475e-05 + - - -1.3840053912 + - 1.0892343578 + - -9.7714e-06 + - - 0.0168245923 + - 1.3488859845 + - 3.69736e-05 + - - 2.7075381449 + - 1.101727832 + - 0.0003842442 + - - 2.630023326 + - -0.4240622933 + - -0.881268297 + - - 2.6300510593 + - -0.4248266707 + - 0.8807262663 + - - -2.6298166941 + - -0.7170987379 + - -7.6939e-05 + - - -2.1429371341 + - 1.8579446912 + - -2.8535e-06 + - - 0.449203082 + - 2.3401187529 + - 8.72605e-05 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index 4ba2293c0d..bf758dfeb7 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.59176342942264 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0843491717 + - 1.2620484493 + - -0.1116821227 + - - 0.4014112844 + - 8.7893e-06 + - 0.3946977078 + - - 1.0842537545 + - -1.2620989177 + - -0.1116456629 + - - -1.3842730594 + - 4.25238e-05 + - 0.0172421929 + - - 0.5958761571 + - 2.1565089902 + - 0.2715261607 + - - 1.0527377339 + - 1.2994221191 + - -1.2030419471 + - - 2.1330555112 + - 1.2759108617 + - 0.1945698713 + - - 0.4146222042 + - 2.54441e-05 + - 1.4876123389 + - - 0.5956930136 + - -2.1565171626 + - 0.2715441308 + - - 1.0526763041 + - -1.2994731053 + - -1.2030073378 + - - 2.1329475329 + - -1.2760686152 + - 0.194638514 + - - -1.2493247708 + - -0.0002388383 + - -1.3179363509 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index 9c6de8244e..f34e65e41a 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.18294092993592 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1784425048 + - -0.7940166341 + - 0.1028340493 + - - 0.0016680241 + - 0.0405565916 + - -0.3656915963 + - - -0.0654932393 + - 1.365435173 + - 0.1634093834 + - - 1.3263496925 + - -0.5342842445 + - 0.0894895087 + - - -1.1818822139 + - -0.8575372053 + - 1.1924246152 + - - -2.1241918279 + - -0.3524750438 + - -0.2196470261 + - - -1.1252437792 + - -1.8041929718 + - -0.3066127174 + - - -0.0066049379 + - 0.0905252388 + - -1.4624847684 + - - -0.9070651659 + - 1.7557482753 + - -0.0913857694 + - - 1.4701533179 + - -1.5360667247 + - -0.3168611399 + - - 1.3522740064 + - -0.5914275951 + - 1.1791478662 + - - 2.1490552441 + - 0.0984103646 + - -0.2416478976 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index 6ccb0b1c1b..f49ff81aa0 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 85.86335050596509 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.253817191 + - -4.9532e-06 + - -3.73521e-05 + - - -0.1156175547 + - 2.95326e-05 + - -8.74248e-05 + - - -1.3324832515 + - 6.15559e-05 + - -0.0001342557 + - - 1.8028762972 + - 0.9298563913 + - -2.07304e-05 + - - 1.8028305968 + - -0.9298933411 + - -2.08201e-05 + - - -2.3952063751 + - 9.09833e-05 + - -0.0001810534 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynylidyne.yml b/input/reference_sets/main/2-Propynylidyne.yml index 6427eb277e..c5aaea3753 100644 --- a/input/reference_sets/main/2-Propynylidyne.yml +++ b/input/reference_sets/main/2-Propynylidyne.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p1 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 174.004799226747 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1447465854 + - -0.0010524717 + - 0.0 + - - -0.09083695 + - 0.0001698443 + - 0.0 + - - -1.4221981351 + - 0.0002010303 + - 0.0 + - - 2.2097309984 + - 0.0040895832 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + symbols: + - C + - C + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index 3b6f3b5494..dc8afc3f9d 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.796819912378723 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.8037669211 + - -1.5176975877 + - 0.2245786874 + - - -0.794839241 + - -0.0054230105 + - 0.0109333768 + - - -0.8687830345 + - 0.7100482417 + - 1.3584915527 + - - -2.0019100301 + - 0.3918992922 + - -0.8429760706 + - - 0.4602709301 + - 0.4246691491 + - -0.7622417099 + - - 2.0683448379 + - 0.0798647591 + - 0.0122764108 + - - -1.7380507955 + - -1.8282450825 + - 0.6964819934 + - - 0.0160924792 + - -1.8297390937 + - 0.8730870412 + - - -0.7151027091 + - -2.0502175687 + - -0.7262008338 + - - -0.8906296848 + - 1.7945095436 + - 1.2234567884 + - - -1.7756103915 + - 0.4196334478 + - 1.8929357896 + - - -0.0102744512 + - 0.4620970345 + - 1.9834171242 + - - -2.0162263872 + - 1.4690115064 + - -1.0257116595 + - - -2.9325964678 + - 0.1240426101 + - -0.3389665311 + - - -1.9844315761 + - -0.1162599299 + - -1.8099573856 + - - 0.4498487091 + - 1.5087286386 + - -0.8955593419 + - - 0.4559597231 + - -0.0181046221 + - -1.7591782915 + - - 2.1016739253 + - -1.2342691387 + - -0.2429422852 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index 6a1f52b3c0..bbcc25c13b 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.37035535173624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8877590555 + - -0.55594052 + - 0.0003534396 + - - 0.6916983235 + - 0.3459358288 + - -0.0002410681 + - - 0.7445629762 + - 1.5503361426 + - -0.0004085203 + - - -0.691716373 + - -0.3459845781 + - -0.0002404806 + - - -0.744632296 + - -1.5503804776 + - -0.0004083902 + - - -1.8877020725 + - 0.5559937555 + - 0.0003533599 + - - 1.8550089119 + - -1.2130968872 + - -0.869513464 + - - 2.7943282167 + - 0.0423757316 + - -0.0035359883 + - - 1.8586302572 + - -1.2061531495 + - 0.8756420016 + - - -2.7943701821 + - -0.0421688111 + - -0.0035540801 + - - -1.8584595529 + - 1.2062032633 + - 0.87564082 + - - -1.8548166931 + - 1.213167615 + - -0.8694955097 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 32cdb510c7..0970549e2b 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.5213222670748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0568205109 + - -1.2528095818 + - 0.2171993457 + - - -1.3718196544 + - -0.5784634133 + - -0.1803266935 + - - -1.1710485413 + - 0.8956831736 + - 0.0597570361 + - - 0.10011828 + - 1.2746939704 + - 0.0850023375 + - - 1.2643386671 + - -0.0330477608 + - -0.0920664683 + - - 0.1488108319 + - -2.1585562593 + - -0.3479729203 + - - -0.0517266369 + - -1.4891833523 + - 1.2817544923 + - - -2.205874755 + - -0.9906148669 + - 0.3889685126 + - - -1.5880643269 + - -0.7464735525 + - -1.2419085134 + - - -1.9970811672 + - 1.5902807382 + - 0.1280112584 + - - 0.4619399398 + - 2.2886865724 + - 0.1744185082 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index 0fab6ad3c5..29699baa5f 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.95060633293871 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9727823989 + - -1.1824995118 + - 0.8500237306 + - - -0.7000435535 + - -0.3216315034 + - -0.3819567139 + - - -1.8024936072 + - 0.7213527045 + - -0.5478562049 + - - 0.7000386451 + - 0.321630151 + - -0.3819522096 + - - 1.8024962439 + - -0.7213447037 + - -0.5478574565 + - - 0.9727769215 + - 1.1824906603 + - 0.8500327413 + - - -1.9294876521 + - -1.6979644867 + - 0.7484922497 + - - -0.2045931742 + - -1.9415279356 + - 1.0025886191 + - - -1.0270749784 + - -0.57026352 + - 1.7527901077 + - - -0.7342496397 + - -0.9776686456 + - -1.2598590591 + - - -1.8624353843 + - 1.3776402134 + - 0.3229814113 + - - -2.7763145899 + - 0.2412985629 + - -0.6607151702 + - - -1.6304272221 + - 1.3448701215 + - -1.4275889071 + - - 0.7342587296 + - 0.9776736797 + - -1.2598504601 + - - 1.8625582632 + - -1.3775531717 + - 0.3230313438 + - - 2.7762862778 + - -0.2412617748 + - -0.6608590108 + - - 1.6303696292 + - -1.3449457022 + - -1.4275191852 + - - 1.026571932 + - 0.5703128861 + - 1.7528686709 + - - 0.2048605549 + - 1.9418515707 + - 1.0023176866 + - - 1.9297237482 + - 1.6975514215 + - 0.7487183809 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index 1dde750e61..eff2ad071b 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.04123780435862 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0047010314 + - -1.3418112046 + - 0.0001442265 + - - -1.2401763169 + - -1.32439e-05 + - -9.92132e-05 + - - -0.0047446278 + - 1.3418036641 + - 0.0001434279 + - - 1.3305490477 + - 0.6611614652 + - -8.48166e-05 + - - 1.3305737832 + - -0.6611299231 + - -8.73579e-05 + - - -0.1354855074 + - -1.9706510103 + - -0.881881141 + - - -0.1353250184 + - -1.9702467941 + - 0.8824883659 + - - -0.1353731305 + - 1.9702435515 + - 0.88248441 + - - -0.1355276443 + - 1.9706418077 + - -0.8818840662 + - - 2.2372070266 + - 1.2535766884 + - -0.0001546572 + - - 2.237262314 + - -1.2534963498 + - -0.0001583798 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 01bdb3015d..2bfd2bf764 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.23743289581339 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4277244663 + - 1.1681458595 + - 0.1745413703 + - - 0.9746703922 + - 0.9922182538 + - -0.236153102 + - - 0.6094568786 + - -0.7699455117 + - -0.3909789185 + - - 0.7293765471 + - -1.34999496 + - 0.9744003048 + - - -1.1753181018 + - -0.6175067996 + - -0.737075903 + - - -1.9346399612 + - 0.0003702246 + - 0.3879982126 + - - -2.6902136551 + - 1.0815673582 + - 0.2645919592 + - - 2.6575959055 + - 2.2252213229 + - 0.3071369507 + - - 3.1053165375 + - 0.7645283055 + - -0.5790942747 + - - 2.6175101452 + - 0.6542659879 + - 1.116231811 + - - 0.7629802422 + - 1.4460634038 + - -1.2076509787 + - - 0.2904344971 + - 1.4038144462 + - 0.5064937976 + - - -1.4894903272 + - -1.649872559 + - -0.9055901717 + - - -1.283201037 + - -0.0641373841 + - -1.6723222269 + - - -1.8275410777 + - -0.4896600363 + - 1.3494770229 + - - -2.8065911571 + - 1.587921578 + - -0.6873693228 + - - -3.2266750063 + - 1.4921734238 + - 1.1097324281 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index e3e6b4fdbc..8f3e358898 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.790588348193566 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3920132479 + - -1.4192561459 + - -0.3145925176 + - - -1.1508506062 + - -0.0390088865 + - 0.2901354896 + - - -2.475965002 + - 0.6744270804 + - 0.5394257818 + - - -0.254590644 + - 0.8281746983 + - -0.5930087547 + - - 1.110325728 + - 0.2399324522 + - -0.9268166242 + - - 2.1955960765 + - -0.0477390764 + - 0.5040772864 + - - -2.0730888191 + - -2.0011338377 + - 0.3084520503 + - - -0.4702611924 + - -1.9948330089 + - -0.4175200539 + - - -1.8431224667 + - -1.3307218689 + - -1.3072025126 + - - -0.6495459983 + - -0.1653587638 + - 1.2553873587 + - - -3.1147827642 + - 0.0981936209 + - 1.2105590673 + - - -3.0192090529 + - 0.8147622191 + - -0.3991820731 + - - -2.3183986507 + - 1.6582646806 + - 0.9850168654 + - - -0.7778875339 + - 1.0197266279 + - -1.5382375883 + - - -0.1109715266 + - 1.7976570824 + - -0.1083150082 + - - 1.0237990526 + - -0.6851377835 + - -1.4947354804 + - - 1.6716596222 + - 0.9376916806 + - -1.5487702075 + - - 1.5308347382 + - -1.0909006171 + - 1.0184507495 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index f17abc04f0..bab2e63703 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.290074660545198 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1670815726 + - 1.605319648 + - 0.4194248105 + - - 0.4406924887 + - 0.2783374522 + - 0.590888089 + - - 1.3241965535 + - -1.0672915705 + - -0.2754322726 + - - -1.057620424 + - 0.3605527568 + - 0.256439036 + - - -1.3345907145 + - 0.6442457483 + - -1.216194055 + - - -1.8036239898 + - -0.8886032944 + - 0.7108933721 + - - 1.2070139109 + - 1.9030479754 + - -0.6295224445 + - - 0.6522861227 + - 2.393721708 + - 0.9737971393 + - - 2.1910189618 + - 1.535301588 + - 0.7836003557 + - - 0.5225739622 + - -0.0256260749 + - 1.6385199432 + - - 1.4333713194 + - -0.4472413669 + - -1.4590611925 + - - -1.4336409572 + - 1.2098343637 + - 0.8406148315 + - - -1.014326939 + - -0.1955966208 + - -1.8362199805 + - - -2.4045746809 + - 0.783218616 + - -1.3781561264 + - - -0.8287501438 + - 1.5445680012 + - -1.5678521472 + - - -2.8765081451 + - -0.7788746975 + - 0.5443578189 + - - -1.6452291973 + - -1.0821125549 + - 1.7741565996 + - - -1.462012668 + - -1.7626896735 + - 0.153974049 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index d74c9590b5..6cd485cac0 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.01947095988663 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9413788724 + - -0.5153730706 + - 0.443306577 + - - 0.7441852979 + - 0.2598427145 + - -0.0508825674 + - - -0.6218713057 + - -0.2320774937 + - 0.4037134263 + - - -1.0671903005 + - -1.3493557243 + - -0.5485505045 + - - -1.6399009892 + - 0.8980670058 + - 0.4384608947 + - - 0.8650623765 + - 1.2156317057 + - -0.7797821074 + - - 2.8233686289 + - -0.255591429 + - -0.1362694812 + - - 1.761331437 + - -1.5905451892 + - 0.4041936842 + - - 2.1121306205 + - -0.2562368575 + - 1.4914856959 + - - -0.5029854823 + - -0.6614241321 + - 1.4041001811 + - - -0.3471402151 + - -2.1678493629 + - -0.5907920121 + - - -2.0235813301 + - -1.7606448126 + - -0.2243064328 + - - -1.191578757 + - -0.9514752077 + - -1.5571405382 + - - -1.7472346045 + - 1.3399214179 + - -0.5517492569 + - - -1.3324616117 + - 1.6900120492 + - 1.1217377187 + - - -2.6119571478 + - 0.5221592882 + - 0.7607103431 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index cae8e623c5..f7bf715b6e 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.798253394164389 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.572589757 + - -0.0278115847 + - 0.0002443998 + - - 1.2625202469 + - 0.7438873991 + - -0.0003706331 + - - -1.0149e-06 + - -0.0812326219 + - -5.85692e-05 + - - -1.2625193889 + - 0.7438901089 + - 0.000269006 + - - -2.5725883692 + - -0.0278105397 + - -6.07279e-05 + - - -2.4764e-06 + - -1.4089927916 + - -6.36812e-05 + - - 2.6591208267 + - -0.6643191305 + - -0.8815379026 + - - 3.4192086315 + - 0.6590181659 + - 5.1806e-05 + - - 2.6587592884 + - -0.6634249708 + - 0.882709491 + - - 1.2291196825 + - 1.4108083302 + - 0.8684433691 + - - 1.2293289793 + - 1.4097794525 + - -0.8699854997 + - - -1.229222946 + - 1.4106833711 + - -0.8686477161 + - - -1.2292200429 + - 1.4099083505 + - 0.8697821467 + - - -2.6589383827 + - -0.6634785772 + - -0.8824680445 + - - -2.658936065 + - -0.6642644105 + - 0.8817787394 + - - -3.4192094519 + - 0.6590164077 + - 0.0002614109 + - - 0.9199554064 + - -1.9776512477 + - -0.0002414542 + - - -0.9199584532 + - -1.9776555615 + - 9.48878e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 5c048f35d2..9945d7bced 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.736828146675542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1225843544 + - 0.0257209877 + - 3.22163e-05 + - - 0.6318236957 + - 0.0252371512 + - -6.83459e-05 + - - -0.025793687 + - -1.0992797029 + - -5.2628e-05 + - - -1.3699015445 + - -0.7631426368 + - 3.54649e-05 + - - -1.4769771835 + - 0.5685109247 + - 3.35636e-05 + - - -0.2567671654 + - 1.1414225355 + - -2.61737e-05 + - - 2.5070682515 + - 0.5422971978 + - -0.8797030674 + - - 2.5069067462 + - 0.5382255936 + - 0.8822315601 + - - 2.4933119385 + - -0.9968238464 + - -0.0022403292 + - - -2.4795866959 + - 0.9622602712 + - 5.10874e-05 + - - -0.0119142821 + - 2.1887902045 + - -8.21369e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index add825e52f..6e099d9ee9 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.57782757282904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4642792909 + - -0.1941909343 + - -2.8924e-06 + - - 0.9743703277 + - -0.0273650237 + - 4.4199e-06 + - - 0.0762778018 + - -1.0510972077 + - 3.5063e-06 + - - -1.5434111741 + - -0.4960050803 + - -1.733e-06 + - - -1.0381082848 + - 1.1368424776 + - -1.0772e-06 + - - 0.3169602164 + - 1.2404036539 + - 1.9652e-06 + - - 2.742269533 + - -1.2473885989 + - 0.0001246731 + - - 2.9108844404 + - 0.2729329389 + - 0.8794691644 + - - 2.9108505372 + - 0.2727082289 + - -0.8796123722 + - - 0.2902753063 + - -2.1083888822 + - 6.5799e-06 + - - -1.7646338305 + - 1.9329101167 + - -6.992e-07 + - - 0.842256687 + - 2.1857496868 + - 4.8522e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index b9412a7bbf..292b139f61 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.939631009571883 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.4821267307 + - -1.2284112614 + - 0.3002418216 + - - -0.8824227983 + - -1.0091642509 + - -0.3262932009 + - - -1.4343243668 + - 0.3416543397 + - 0.1236054601 + - - -0.3385546941 + - 1.3691165243 + - 0.0657564125 + - - 0.9387543321 + - 1.0332584183 + - -0.082310268 + - - 1.4206582604 + - -0.2383377093 + - -0.1200065628 + - - 0.4050028476 + - -1.1871985697 + - 1.3931753245 + - - 0.9164619334 + - -2.1847664199 + - 0.0157112022 + - - -0.7739513207 + - -1.0261252221 + - -1.4135529773 + - - -1.5486377905 + - -1.8273330052 + - -0.0479567433 + - - -2.2642513145 + - 0.6456510214 + - -0.51811385 + - - -1.8423806368 + - 0.2670181997 + - 1.1367119163 + - - -0.5842816926 + - 2.4218454489 + - 0.1025826554 + - - 1.7332966688 + - 1.7588876011 + - -0.1945063765 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index a6fcb02300..3febaed679 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {6,S} 10 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.27157346724983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2122937382 + - -0.1862646856 + - 0.0 + - - 1.0463832848 + - -0.0056896068 + - 0.0 + - - 0.053619757 + - 1.1502014112 + - 0.0 + - - 0.0417392733 + - -0.9643401547 + - 0.0 + - - -0.9524754296 + - 0.0317174201 + - 0.0 + - - -2.2519301479 + - -0.1554716414 + - 0.0 + - - 0.0897159318 + - 1.7686373948 + - -0.894022622 + - - 0.0897159318 + - 1.7686373948 + - 0.894022622 + - - -2.9164437683 + - 0.6950545638 + - 0.0 + - - -2.6688376616 + - -1.152034722 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index d4733c9b08..fbc204afd1 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.406696637934875 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4307435062 + - -0.1665889805 + - -2.56236e-05 + - - 0.9427207919 + - -0.0375787237 + - 4.40876e-05 + - - 0.04576767 + - -1.0592281087 + - 3.43547e-05 + - - -1.5520865395 + - -0.4463548212 + - -1.86722e-05 + - - -0.9117529681 + - 1.1442646193 + - -4.8115e-06 + - - 0.3804143231 + - 1.2194599789 + - 2.26708e-05 + - - 2.7353163414 + - -1.2118953621 + - 0.00098856 + - - 2.8529605897 + - 0.3223970841 + - 0.8783540185 + - - 2.8527444222 + - 0.3205812427 + - -0.8795290339 + - - 0.2469934116 + - -2.11762323 + - 4.57306e-05 + - - -1.5624043943 + - 2.0067847127 + - -7.2588e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 3f2f32a13e..d5750ebd9b 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.38425905938642 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.2226913741 + - -0.1508237563 + - 0.0 + - - 2.0796656915 + - -0.0439055976 + - 0.0 + - - 0.647573186 + - 0.0456476067 + - 0.0 + - - -0.1780404517 + - -1.038072169 + - 0.0 + - - -1.7961346259 + - -0.5125940523 + - 0.0 + - - -1.250028904 + - 1.117304444 + - 0.0 + - - 0.0337600058 + - 1.273016426 + - 0.0 + - - 0.0987523163 + - -2.0787149326 + - 0.0 + - - -1.9507750913 + - 1.9390253764 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index 9db6dbcad9..6da670bdc8 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.203270876734898 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1492567652 + - 0.0070917091 + - -0.0064258622 + - - 0.6675963108 + - 0.1089248985 + - -0.000426668 + - - -0.017885514 + - 1.1703896428 + - -0.0256108522 + - - -1.4266386911 + - 0.7657289157 + - 0.0293116135 + - - -1.3912276337 + - -0.7712127438 + - -0.0402575146 + - - 0.013067978 + - -1.0856730105 + - 0.0436247963 + - - 2.4799508135 + - -0.565602671 + - -0.8729348721 + - - 2.582270847 + - 1.0021679861 + - -0.0341631709 + - - 2.4881039941 + - -0.5191605708 + - 0.8861832005 + - - -1.8729815432 + - 1.1324262727 + - 0.9551945466 + - - -1.9777199567 + - 1.2087655281 + - -0.7997234372 + - - -1.7711541623 + - -1.1659419474 + - -0.9827886759 + - - -1.9017357259 + - -1.2631946903 + - 0.7853005915 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index c797591854..793b8e16ea 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.808513360533512 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0959912043 + - 0.0141399008 + - 6.07949e-05 + - - 0.615276598 + - 0.1109005785 + - -0.0001090644 + - - -0.2545012839 + - 1.1482347389 + - -5.39553e-05 + - - -1.524593283 + - 0.513582435 + - 6.94414e-05 + - - -1.424563217 + - -0.7822188704 + - 3.94399e-05 + - - -0.0638508041 + - -1.0456639621 + - -6.46748e-05 + - - 2.4445630991 + - -0.5275044566 + - -0.8794665851 + - - 2.4448611698 + - -0.5206885488 + - 0.8836618872 + - - 2.534726968 + - 1.0092088597 + - -0.0037994402 + - - -0.0275401105 + - 2.1992562179 + - -9.34454e-05 + - - -2.5069015875 + - 0.9594257982 + - 0.0001356036 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index 50ed06c7f2..fd91ee17da 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.36212168573917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1633561962 + - -0.1480308398 + - -2.18723e-05 + - - -0.232650515 + - 0.3978822253 + - -2.85204e-05 + - - -1.2272836619 + - -0.2769435423 + - 5.9295e-06 + - - 1.6971694852 + - 0.2228500526 + - 0.8779056017 + - - 1.6981317855 + - 0.2247741532 + - -0.8765300683 + - - 1.1505321145 + - -1.2353705947 + - -0.0011415726 + - - -0.3117981776 + - 1.5041864142 + - 2.09591e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index cbbaa75622..d76f44e9ce 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.4262652151341586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8314697857 + - -0.0931749342 + - 6.9858e-06 + - - 0.415722244 + - 0.37238931 + - -2.08967e-05 + - - -0.527353436 + - -0.469121319 + - -1.84543e-05 + - - -1.7719870033 + - 0.168816158 + - 1.08309e-05 + - - 2.3577552734 + - 0.2828184373 + - 0.8791388633 + - - 2.3580790471 + - 0.2836177905 + - -0.8785834037 + - - 1.8704017162 + - -1.1805530859 + - -0.0004648127 + - - 0.189847132 + - 1.4389502954 + - -4.0523e-06 + - - -2.3918652684 + - -0.5667997226 + - 3.94031e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index 8fbb5b6218..109096be1f 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -99.53563293159014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3895690603 + - -0.1221765449 + - -0.0001943063 + - - -0.0886160311 + - 0.1256460216 + - -0.000570993 + - - -0.6264273725 + - 1.1997582044 + - 8.17652e-05 + - - 1.9168331797 + - 0.8258487122 + - -0.0183334905 + - - 1.6637012846 + - -0.6885271163 + - 0.8894487011 + - - 1.6608782773 + - -0.7228323045 + - -0.8676619224 + - - -0.7887315822 + - -1.030992069 + - -0.00013228 + - - -1.725859279 + - -0.7854352349 + - 0.0015426256 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 88436282b4..436b1bd6bd 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.686308507124686 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2833604571 + - -0.610814849 + - -0.0016921747 + - - -3.4987e-06 + - 0.1845486109 + - -6.81906e-05 + - - 2.24882e-05 + - 1.3918699601 + - 1.29587e-05 + - - -1.2833840526 + - -0.610779009 + - 0.0016655549 + - - 2.1353112248 + - 0.0566567975 + - -0.0983428219 + - - 1.3636080623 + - -1.1754973452 + - 0.9298362784 + - - 1.2802703464 + - -1.3375175933 + - -0.8160957821 + - - -1.3628633763 + - -1.1771755614 + - -0.928875847 + - - -2.1354093369 + - 0.0568506119 + - 0.0965396128 + - - -1.2809342607 + - -1.3360051075 + - 0.8174037524 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 6370c21372..fb599dfa41 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.078456286416074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3510696016 + - -0.3579670001 + - -2.9528e-05 + - - -0.0830763857 + - 0.1198024537 + - -0.0001157336 + - - -0.3601097225 + - 1.3158420001 + - -2.379e-06 + - - -1.1287692773 + - -0.8657293051 + - 4.611e-06 + - - 2.0192022658 + - 0.4987363182 + - -0.004417468 + - - 1.5453998047 + - -0.9780353579 + - -0.8769022754 + - - 1.5473041627 + - -0.970034517 + - 0.8820686264 + - - -2.1551829283 + - -0.5292029803 + - 0.0003489683 + - - -0.9111891568 + - -1.9248363554 + - -0.000234916 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index ed8d1eb1da..10ac38603c 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.11792610335341 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3158069044 + - -0.9928961839 + - 7.45157e-05 + - - 0.4694065836 + - 0.2406599847 + - 0.0001738821 + - - 0.8273763156 + - 1.3649175973 + - -4.44606e-05 + - - -1.2854747323 + - -0.1479961468 + - -7.3867e-06 + - - 1.0824446778 + - -1.5881240173 + - -0.8818446864 + - - 2.3646420609 + - -0.7079140732 + - 0.0047286117 + - - 1.0756922572 + - -1.5939509957 + - 0.8761069464 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index bc42df2474..4aff6712cb 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.839873601479356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1647236343 + - -0.0982583775 + - 1.8977e-06 + - - -0.2472651951 + - 0.4321836987 + - 3.81e-06 + - - -1.2538437061 + - -0.174105128 + - -8.602e-07 + - - 1.6785343483 + - 0.2895026399 + - -0.8783372227 + - - 1.1688260985 + - -1.189918213 + - 0.0001213027 + - - 1.6786385671 + - 0.2897046704 + - 0.8781885552 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 2d21d60c53..72de50fba5 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.62617268987882 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 3.3443e-06 + - 0.597758051 + - - -0.0 + - -3.3443e-06 + - -0.597758051 + - - -1.0e-10 + - -7.2204e-06 + - 1.6611893439 + - - 1.0e-10 + - 7.2204e-06 + - -1.6611893439 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index 05c9255f3c..9c047119be 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -27,6 +27,150 @@ adjacency_list: | 25 H u0 p0 c0 {10,S} 26 H u0 p0 c0 {10,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.08427068382793 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9238364201 + - 0.6247407366 + - 1.3717405972 + - - 0.4023352875 + - 1.2020758465 + - 0.8653163642 + - - 1.4888792703 + - 0.1244140634 + - 0.9456426131 + - - 1.089911566 + - -1.0774100034 + - 0.0826558573 + - - -0.2378783635 + - -1.649234067 + - 0.5910851003 + - - -1.3285000619 + - -0.5756832378 + - 0.509608987 + - - -1.4890024984 + - -0.1241100439 + - -0.9456358856 + - - -0.1638741242 + - 0.4509370371 + - -1.4577059334 + - - 0.2379656444 + - 1.6492387707 + - -0.5910647534 + - - 0.9239380459 + - -0.6251156669 + - -1.3716965794 + - - -1.7039927857 + - 1.3916772295 + - 1.3340003938 + - - -0.8229032605 + - 0.3170906343 + - 2.4173905 + - - 0.6891369173 + - 2.0583734516 + - 1.4819399916 + - - 1.6267145444 + - -0.191241488 + - 1.9846383079 + - - 2.4451532162 + - 0.5308543106 + - 0.6012113437 + - - 1.8664024684 + - -1.845109178 + - 0.1416448964 + - - -0.5243124398 + - -2.519037047 + - -0.0086168467 + - - -0.1261239052 + - -1.99112226 + - 1.6249201605 + - - -2.2749192923 + - -0.9856599185 + - 0.8730354748 + - - -1.7955272247 + - -0.9703981053 + - -1.568457116 + - - -2.2767572077 + - 0.6325714135 + - -1.0170004169 + - - -0.2806447505 + - 0.7723911304 + - -2.4963408799 + - - -0.524540027 + - 2.4316831607 + - -0.6583316494 + - - 1.1758936214 + - 2.0779071288 + - -0.9581368101 + - - 0.6550040828 + - -1.4794507929 + - -2.0009654113 + - - 1.8717859653 + - -0.2296502818 + - -1.7506101427 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 5986c74b63..1b9629738f 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.79693605480145 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.624e-07 + - -1.829e-07 + - 1.3001794078 + - - 3.1791e-06 + - 2.5926e-06 + - 6.7e-09 + - - -2.966e-07 + - -6.324e-07 + - -1.3001793955 + - - 0.9285438195 + - -0.0 + - 1.8566360397 + - - -0.9285518216 + - -4.1375e-06 + - 1.8566255608 + - - -2.205e-07 + - -0.9285510353 + - -1.8566265804 + - - -4.4979e-06 + - 0.9285445086 + - -1.8566351338 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index bc2a9e1002..dac94755ed 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.5244207368975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2184530511 + - 0.0 + - 0.1968885009 + - - 0.0 + - 0.0 + - -0.4463600507 + - - -1.2184530511 + - -1.89e-08 + - 0.1968885009 + - - 1.2733676725 + - 0.0 + - 1.2780953597 + - - 2.1473381663 + - 0.0 + - -0.3542461414 + - - 0.0 + - 0.0 + - -1.5321994746 + - - -2.1473381663 + - 2.619e-07 + - -0.3542461414 + - - -1.2733676725 + - -2.094e-07 + - 1.2780953597 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index c9d896f4c8..d15377cc36 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.13080993814173 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1412772202 + - - -0.8041943049 + - -0.0 + - -0.4944702708 + - - 0.8041943049 + - 0.0 + - -0.4944702708 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index 1ef0e8bd50..6f055123af 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.764065944019215 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7252541279 + - 0.0695045682 + - 0.0 + - - 0.6532017699 + - -0.090956344 + - 0.0 + - - -1.2421913338 + - -0.0989357727 + - 0.9315507448 + - - -1.2421913338 + - -0.0989357727 + - -0.9315507448 + - - 1.1317473038 + - 0.2087684883 + - -0.8343420245 + - - 1.1317473038 + - 0.2087684883 + - 0.8343420245 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index 4ec9c64887..ee66aa49ee 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 180.0197052778036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6721138574 + - - 0.0 + - 0.0 + - -0.5977604391 + - - 0.9421579054 + - 0.0 + - 1.2078466247 + - - -0.9421579054 + - -4.59e-08 + - 1.2078466247 + - - -0.8654154089 + - 0.0 + - -1.1320265498 + - - 0.8654154089 + - -6.05e-08 + - -1.1320265498 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index dce1b92fbd..d58fac93a2 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.915556257727369 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.49741e-05 + - 3.0676e-05 + - -0.1128768872 + - - 0.1717456763 + - -0.9245787457 + - 0.2633179809 + - - 0.7150671173 + - 0.6108431531 + - 0.2633953695 + - - -0.8867079749 + - 0.3135208607 + - 0.2634248597 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index f6e6d026c7..07f594cb84 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 151.14595262793554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 9.1337e-06 + - -4.07975e-05 + - 3.42847e-05 + - - 0.7696641706 + - -0.6748829163 + - -0.0120518323 + - - 0.3256316032 + - 0.8811242048 + - 0.4064760534 + - - -0.3242986519 + - 0.1649800647 + - -0.956651205 + - - -0.7710610579 + - -0.3709357707 + - 0.5619869908 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index 98a5a8f153..c6b61196fc 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.316377369974266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.325210123 + - 2.48282e-05 + - 0.0744606366 + - - -0.9300634138 + - 6.4431e-06 + - 0.010298761 + - - -0.2199976225 + - -1.2003380108 + - 0.0065834819 + - - 1.1649945108 + - -1.1952748123 + - -0.0038491878 + - - 1.8702735899 + - -7.7246e-06 + - -0.0093539474 + - - 1.1650048175 + - 1.1952673482 + - -0.003843332 + - - -0.219985687 + - 1.2003455381 + - 0.0065967961 + - - -2.7651358413 + - 0.8338916945 + - -0.2803669448 + - - -2.765129928 + - -0.8340428729 + - -0.2799015799 + - - -0.7611967391 + - -2.1395654582 + - 0.0167252217 + - - 1.6979223806 + - -2.137851114 + - -0.0077725493 + - - 2.9518896234 + - -1.25757e-05 + - -0.0175469951 + - - 1.6979424614 + - 2.1378382954 + - -0.0077452158 + - - -0.761178266 + - 2.1395755433 + - 0.0167881768 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index f0f9ee0cff..dd3b5e0920 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.3400808670897 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.745085574 + - -0.3279475169 + - 0.0003857131 + - - 1.7513132051 + - 0.6774248241 + - -0.0003604182 + - - 0.4505041413 + - 0.2761522751 + - -0.0002138113 + - - 0.0414341758 + - -1.0516073324 + - -0.000229136 + - - -1.3193416135 + - -1.3450552264 + - -5.62966e-05 + - - -2.265960291 + - -0.3371699061 + - 0.0001530983 + - - -1.8441899267 + - 0.9891786987 + - 0.0001553142 + - - -0.4981621755 + - 1.2976283013 + - -3.85994e-05 + - - 3.699657414 + - 0.1909552967 + - 0.0004770431 + - - 2.6757992119 + - -0.9565666442 + - 0.8922382841 + - - 2.6764376067 + - -0.957375659 + - -0.8909427748 + - - 0.7602800967 + - -1.8577649664 + - -0.0003872943 + - - -1.6328349551 + - -2.3814865533 + - -7.89965e-05 + - - -3.320790151 + - -0.5768744027 + - 0.0003214469 + - - -2.5729362295 + - 1.7896792862 + - 0.0003348748 + - - -0.1523379413 + - 2.3229592901 + - -1.69304e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index 6a2f7aab47..d3696e7e29 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.98733690126529 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1435451957 + - - -0.7974709983 + - -0.0 + - -0.5024081849 + - - 0.7974709983 + - 0.0 + - -0.5024081849 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index 9ad5f0b926..86d22663e7 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.6079680692267277 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2043967139 + - 0.2432026821 + - 0.0 + - - 1.3237828975 + - 1.320728374 + - 0.0 + - - -0.0410373964 + - 1.0977547723 + - 0.0 + - - -0.5268398654 + - -0.2073409718 + - 0.0 + - - 0.3542268568 + - -1.2814747954 + - 0.0 + - - 1.7232168717 + - -1.0575988431 + - 0.0 + - - -1.9860041061 + - -0.4648366271 + - 0.0 + - - -2.8311541888 + - 0.3935029343 + - 0.0 + - - 3.2721838253 + - 0.422083728 + - 0.0 + - - 1.7088450719 + - 2.3320769045 + - 0.0 + - - -0.7484063599 + - 1.9167368255 + - 0.0 + - - -0.0370479938 + - -2.2927677022 + - 0.0 + - - 2.4119187454 + - -1.8919670666 + - 0.0 + - - -2.2687116103 + - -1.5367937094 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index 74d2b9e91a..5b0eef96eb 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.108238673941948 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1064983175 + - -1.3840764259 + - -0.0002512383 + - - -1.1451514841 + - -0.7842096748 + - -0.0001692298 + - - -1.2516380517 + - 0.5995946759 + - -0.0001016588 + - - -0.106075863 + - 1.3834257734 + - -0.0001163736 + - - 1.1455739639 + - 0.7835589097 + - -0.0001984241 + - - 1.2520605777 + - -0.6002452013 + - -0.0002659351 + - - 0.189398676 + - -2.46360599 + - -0.0003035641 + - - -2.0381395669 + - -1.3960832211 + - -0.0001579315 + - - -2.2276772117 + - 1.067876463 + - -3.79547e-05 + - - -0.188977309 + - 2.462955344 + - -6.40404e-05 + - - 2.0385622319 + - 1.395432237 + - -0.0002098268 + - - 2.2280990853 + - -1.0685281768 + - -0.0003295402 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index d5a9dbc987..db943190e3 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.97357882409953 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2727269911 + - -0.0830858969 + - -7.23133e-05 + - - 0.50562284 + - -0.0001116833 + - 1.45376e-05 + - - -0.1915962198 + - 1.2030984746 + - -2.77485e-05 + - - -1.5780294136 + - 1.2007131565 + - -1.60466e-05 + - - -2.2804775725 + - 0.0046572811 + - -6.3522e-06 + - - -1.5829233938 + - -1.1947159712 + - 1.46363e-05 + - - -0.1972332827 + - -1.2012704902 + - 4.55798e-05 + - - 2.4891305189 + - 1.2376563281 + - 0.0009897552 + - - 0.3461606456 + - 2.142830126 + - -8.47642e-05 + - - -2.1107108994 + - 2.1430693308 + - -3.34832e-05 + - - -3.3623949075 + - 0.0071698401 + - -1.08207e-05 + - - -2.1194529319 + - -2.1347894892 + - 3.43144e-05 + - - 0.3414579719 + - -2.1407863902 + - 0.0001143729 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 28c9a9ffd7..c49ea73088 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -16,6 +16,90 @@ adjacency_list: | 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.01437311369228 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8267925952 + - -0.0005433905 + - 0.0010043358 + - - 1.126500002 + - 1.204596866 + - 0.0008124843 + - - -0.2511967141 + - 1.2108128034 + - 0.0006842787 + - - -0.9869657491 + - -0.0003294527 + - 0.0007444536 + - - -0.2513732874 + - -1.2115808947 + - 0.0009400581 + - - 1.1263218294 + - -1.2055801801 + - 0.0010672313 + - - -2.3877413727 + - -0.0002624826 + - 0.0006143087 + - - 2.9088391262 + - -0.0006243028 + - 0.001104017 + - - 1.6685115931 + - 2.1417560871 + - 0.0007624156 + - - -0.7924749255 + - 2.1492139398 + - 0.000533887 + - - -0.7927996986 + - -2.1498965469 + - 0.0009901314 + - - 1.6681857974 + - -2.1428247638 + - 0.0012167172 + - - -2.9431764325 + - -0.9272206071 + - 0.0006570269 + - - -2.9431451734 + - 0.9267134763 + - 0.0004695179 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 39a9e0e86b..c8311b8876 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.67011343758525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.869538852 + - -1.64311e-05 + - 2.5363e-06 + - - 1.1328657269 + - 1.1917855197 + - 2.053e-07 + - - -0.2423827743 + - 1.2063951492 + - -2.6868e-06 + - - -1.0349240267 + - 2.3309e-05 + - -1.4172e-06 + - - -0.2424011499 + - -1.2063610685 + - -2.6865e-06 + - - 1.1328426844 + - -1.1918077941 + - 2.037e-07 + - - -2.4150684769 + - -5.1539e-06 + - 1.0869e-06 + - - 2.9525606116 + - -2.70786e-05 + - 5.1223e-06 + - - 1.6614119748 + - 2.1429057346 + - 6.644e-07 + - - -0.764909059 + - 2.1592243619 + - -4.2896e-06 + - - -0.7649616793 + - -2.1591706644 + - -4.4676e-06 + - - 1.6613548745 + - -2.1429475202 + - 6.539e-07 + - - -2.9741862561 + - 0.9287730278 + - 9.21e-06 + - - -2.9740954798 + - -0.9288390433 + - 9.6555e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index cd50d11382..831f148224 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.0679319052112 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.321775784 + - -0.7404700639 + - 0.0 + - - 0.3155869124 + - -1.0372e-06 + - -1.1300790012 + - - -0.3217706212 + - 0.7404729343 + - 0.0 + - - 0.3155869124 + - -1.0372e-06 + - 1.1300790012 + - - -1.1515043965 + - -1.4246035724 + - 0.0 + - - 1.4010307468 + - -6.3239e-06 + - -1.2138525401 + - - -0.2124125732 + - 1.1884e-06 + - -2.0768513308 + - - -1.151496422 + - 1.4246094067 + - 0.0 + - - 1.4010307468 + - -6.3239e-06 + - 1.2138525401 + - - -0.2124125732 + - 1.1884e-06 + - 2.0768513308 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index ff384ddbcf..a8bfdc35d5 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.34167177646139 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9866897153 + - 0.2166459128 + - 0.8438442579 + - - -1.5144001505 + - -0.1474951114 + - -0.5580213976 + - - -0.151646205 + - -0.8292433863 + - -0.5512953806 + - - 0.9564934638 + - 0.1166801551 + - -0.1216646788 + - - 1.9916469241 + - -0.4609815698 + - 0.5474613142 + - - 0.9384865519 + - 1.304661557 + - -0.3741412243 + - - -1.2898228023 + - 0.9083472264 + - 1.3194855992 + - - -2.9644792433 + - 0.698189138 + - 0.8181476762 + - - -2.0694447062 + - -0.6716839066 + - 1.4750916827 + - - -1.4462716667 + - 0.7511448134 + - -1.1708166133 + - - -2.2378527394 + - -0.812938486 + - -1.0353973362 + - - -0.1644762549 + - -1.7131930185 + - 0.0929729428 + - - 0.1076422719 + - -1.1715576692 + - -1.5573208135 + - - 2.013105059 + - -1.4435915736 + - 0.7449345037 + - - 2.7796348402 + - 0.1113365873 + - 0.7966261479 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index 14e23cb375..23e5f779e3 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -92.50432568219043 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.19e-08 + - 1.8e-09 + - 1.6e-09 + - - -8.2e-09 + - -7.0e-10 + - 1.1583612371 + - - -8.2e-09 + - -7.0e-10 + - -1.1583612383 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index bee39e66fb..da283def74 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.70322024580719 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.9456e-06 + - 0.0 + - 1.5477499352 + - - -3.17097e-05 + - 0.0 + - 1.41e-08 + - - 5.9456e-06 + - 0.0 + - -1.5477499405 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index 1748d8dec7..e94923c80c 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 C u0 p1 c-1 {2,T} 2 O u0 p1 c+1 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.059229711582162 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.642439562 + - - 0.0 + - 0.0 + - -0.4818296715 + isotopes: + - 12 + - 16 + symbols: + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 6cae295491..ac5f0ddb67 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -142.70609739198125 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086126738 + - -0.0 + - 0.6771937554 + - - 0.0 + - 0.0 + - -0.0991542633 + - - 0.0 + - 0.0 + - -1.3004492162 + - - -1.086126738 + - 0.0 + - 0.6771937554 + - - 1.8470236196 + - -0.0 + - 0.0817136218 + - - -1.8470236196 + - 0.0 + - 0.0817136218 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index 7ceb5b2fe6..94e0ad93a6 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.31131556248582 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.4e-09 + - -1.6769167162 + - - 0.0 + - -1.49e-08 + - -0.5257349885 + - - 0.0 + - 2.4e-09 + - 1.0356089788 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 27e8091e6b..a40e4d93db 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.916707326078592 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5622927484 + - - 0.0 + - 0.0 + - -1.0621085248 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index f03a067bf8..1c818d3245 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.523862084226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5002397687 + - - 0.0 + - 0.0 + - -1.0630095085 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index c711d8a152..b1b4b11adc 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.005895339094593 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3949116087 + - -0.0 + - 0.1799906798 + - - 0.0 + - 0.0 + - -0.764959103 + - - -1.3949116087 + - 0.0 + - 0.1799906798 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index d66cd5a79c..b680692cc0 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.387828941228285 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 6.84e-08 + - -2.15332e-05 + - 1.8107265552 + - - -3.51e-08 + - 8.99441e-05 + - 0.6149468496 + - - 6.0e-10 + - -1.63184e-05 + - -1.0251420719 + - - -2.101e-07 + - -0.0001330519 + - 2.8733747944 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index a461e3aad8..1779dfd7b4 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.884431586455975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2668120981 + - -0.0038379933 + - 7.42466e-05 + - - 1.5735160414 + - 1.19796298 + - 3.51527e-05 + - - 0.1865081457 + - 1.2082302858 + - -4.17133e-05 + - - -0.4942528507 + - 0.0021701918 + - -7.76064e-05 + - - 0.1812711562 + - -1.2068285873 + - -4.23828e-05 + - - 1.568300193 + - -1.2026192372 + - 3.42245e-05 + - - -2.2337820036 + - 0.0058557515 + - -0.0001622425 + - - 3.3488189883 + - -0.0061956132 + - 0.0001367427 + - - 2.1125029686 + - 2.1363555048 + - 6.59694e-05 + - - -0.3653477336 + - 2.137498558 + - -7.09971e-05 + - - -0.3745955276 + - -2.1337011167 + - -7.21465e-05 + - - 2.1031852515 + - -2.1433582048 + - 6.40521e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index a2129ff596..3494e985e2 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.26948605279766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3230764104 + - -0.0601127549 + - 0.0 + - - -1.0238363263 + - 0.5202092348 + - -0.0 + - - -1.7877010458 + - -0.3924696305 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 79a51ac84e..a56b3cfe97 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.947550406836434 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.59955331 + - -0.3555850321 + - 3.1365e-06 + - - 0.477633466 + - 0.6572447006 + - 3.5395e-06 + - - -1.1248875305 + - -0.1511768975 + - 4.36e-08 + - - 2.5602066307 + - 0.1632436729 + - -0.0005045688 + - - 1.549713741 + - -0.9904246328 + - 0.8836975314 + - - 1.5491218371 + - -0.9910277271 + - -0.8832239414 + - - 0.5004629098 + - 1.2891426876 + - 0.8839741768 + - - 0.5004622444 + - 1.2891152461 + - -0.8839839945 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index 6c64e95b90..abfb5dd900 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.829100081329457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001031249 + - -0.0007485688 + - 0.4590745316 + - - 1.6584356545 + - -0.2547437245 + - -0.0843574687 + - - -1.0503071738 + - -1.3076461783 + - -0.0841943646 + - - -0.6085560383 + - 1.5626397071 + - -0.0841440781 + - - 0.0010809841 + - 0.0002447397 + - 1.5413833034 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index 194cf7e41b..e99cccf665 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.034204762027945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0224038825 + - -0.0557697815 + - -0.0 + - - -0.7025344419 + - 0.4470017332 + - 0.0 + - - -1.6457074189 + - -0.2167405142 + - -0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index 40801c4b13..26115b1c13 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.48544822818481 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1247767926 + - 9.0653e-06 + - 7.187e-06 + - - 0.6563712109 + - 1.1218e-05 + - -5.1386e-06 + - - -1.4698413586 + - -0.5156188403 + - -0.8901017492 + - - -1.4696501443 + - -0.5133817104 + - 0.8914224997 + - - -1.4701583268 + - 1.0287554538 + - -0.0012765167 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index 8f44c7d258..13514edaa8 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.171559699022776 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1097509256 + - -0.0003277862 + - 0.0 + - - 0.5814008327 + - 2.65173e-05 + - 0.0 + - - -1.6126530631 + - 0.0007579607 + - 0.9509743351 + - - -1.6126530631 + - 0.0007579607 + - -0.9509743351 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 7d78ea0a24..3439814a34 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.04022194014468 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1709385492 + - 0.1763143411 + - -0.0 + - - -0.5031634975 + - -0.0109430036 + - 0.0 + - - 1.528148162 + - -0.8718549847 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index fe152e9b9c..37134098b4 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.556090798263554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6565274857 + - -0.3810700097 + - -0.0662056951 + - - 0.5475642659 + - 0.809779638 + - 0.4256186799 + - - -0.5475685844 + - 0.8097667466 + - -0.4256233518 + - - -1.6565254535 + - -0.3810694654 + - 0.0662078936 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index b85d5ad8d3..1542e5037d 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -170.17876131234635 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.347395845 + - 1.15715e-05 + - 6.60933e-05 + - - 0.8087942708 + - 1.1690164487 + - 0.4273626978 + - - 0.8080996402 + - -0.2143234785 + - -1.2262799169 + - - 0.8087422732 + - -0.9547886815 + - 0.7985166065 + - - -1.406770631 + - 4.65866e-05 + - 0.0001887619 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index c11bb1d149..7330bd49f5 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.89079737633162 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -9.503e-07 + - -1.2609440864 + - - 0.0 + - 2.2661e-06 + - -0.0385877697 + - - 0.0 + - -8.681e-07 + - 1.1322669029 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 5b074747d6..6a83827c5e 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.1745371015037 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1124777254 + - 0.1094862136 + - -0.0 + - - -0.1821628158 + - 0.0072068279 + - 0.0 + - - -1.332131963 + - -0.021491239 + - 0.0 + - - 1.5180788334 + - -0.7686920032 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index a127ae47a2..736f5bfd9f 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.393353825529488 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -5.36797e-05 + - 1.1131323106 + - - 0.0 + - 0.0001692986 + - -0.1525259784 + - - -0.0 + - -7.60963e-05 + - -1.3004335606 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index bed687c1d0..13f3d306ac 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u0 p1 c-1 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.674573942611108 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6290567936 + - - 0.0 + - 0.0 + - -0.5391915374 + isotopes: + - 12 + - 14 + symbols: + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 306ff599c6..767bbbc4ac 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.374409275187844 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -7.83649e-05 + - 0.9759566357 + - - 0.0 + - 0.0005376626 + - -0.6575117499 + - - -0.0 + - -0.0002705391 + - -1.8065989011 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index fed218f8a5..bee6334d62 100644 --- a/input/reference_sets/main/Cyanogen.yml +++ b/input/reference_sets/main/Cyanogen.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,T} {4,S} 4 C u0 p0 c0 {2,T} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.61751251741035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.7576e-06 + - 3.2685e-06 + - 1.8417372894 + - - -6.9985e-06 + - -3.4812e-05 + - 0.6942834234 + - - -2.3504e-06 + - 6.46982e-05 + - -0.6942834314 + - - 3.2557e-06 + - -2.88852e-05 + - -1.8417372825 + isotopes: + - 14 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 5f014d4298..128abf5553 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.20206672577922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0761767707 + - 0.0 + - -0.1334618025 + - - 0.0 + - -1.0761767707 + - 0.1334618025 + - - -1.0761767707 + - -0.0 + - -0.1334618025 + - - -0.0 + - 1.0761767707 + - 0.1334618025 + - - 1.3840137051 + - -5.29574e-05 + - -1.1799675428 + - - 1.9666520023 + - 0.0001592317 + - 0.493570737 + - - 0.0001592317 + - -1.9666520023 + - -0.493570737 + - - -5.29574e-05 + - -1.3840137051 + - 1.1799675428 + - - -1.9666520023 + - -0.0001592317 + - 0.493570737 + - - -1.3840137051 + - 5.29574e-05 + - -1.1799675428 + - - 5.29574e-05 + - 1.3840137051 + - 1.1799675428 + - - -0.0001592317 + - 1.9666520023 + - -0.493570737 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 33d194c499..4e01654896 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.64138255782209 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6981813664 + - -0.7814783156 + - -3.3649e-06 + - - -0.698287178 + - 0.7814066309 + - 3.3928e-06 + - - 0.8115286641 + - 0.6660271438 + - -4.8296e-06 + - - 0.8115581604 + - -0.6659552255 + - 3.6966e-06 + - - -1.1388180128 + - -1.2383574703 + - -0.8872135606 + - - -1.1388361028 + - -1.2383738204 + - 0.8871892372 + - - -1.138988344 + - 1.238278617 + - -0.8871813028 + - - -1.138965818 + - 1.2382604377 + - 0.8872088759 + - - 1.5978822796 + - 1.4090713072 + - -9.397e-06 + - - 1.5980163165 + - -1.4088804726 + - 1.27783e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index 6c5346d143..e9a444e7e5 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.830165483024002 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.879362786 + - 0.1057832682 + - 0.0988535657 + - - -0.5253435033 + - 0.0014318452 + - -0.3961462935 + - - 0.4685792315 + - -1.0793164881 + - 0.1040490265 + - - 1.5797342965 + - -0.0097409648 + - 0.0263301608 + - - 0.4763539334 + - 1.0705570025 + - 0.0733667081 + - - -2.4680806811 + - -0.6320206584 + - -0.2671860844 + - - -1.8971627556 + - 0.0376619735 + - 1.1101133338 + - - -0.5624495452 + - -0.0134682774 + - -1.488084835 + - - 0.580237167 + - -1.9934243221 + - -0.4789671571 + - - 0.2471627159 + - -1.3410652582 + - 1.1417058253 + - - 2.3319435163 + - -0.0010832275 + - 0.8124667075 + - - 2.0822024741 + - -0.0249495522 + - -0.9410634471 + - - 0.256250228 + - 1.3606158385 + - 1.1036839698 + - - 0.5894926344 + - 1.9696622374 + - -0.5302408842 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 347bdb584f..8f088d2343 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.1607896103968 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1391609193 + - -1.4475566302 + - 0.2323100406 + - - -1.3240022295 + - -0.6032122479 + - -0.2323626353 + - - -1.1844430557 + - 0.8442912708 + - 0.2324673754 + - - 0.1391658168 + - 1.4475565756 + - -0.2323088512 + - - 1.3240007201 + - 0.6032084098 + - 0.2323728234 + - - 1.1844416399 + - -0.844287815 + - -0.2324789559 + - - -0.1438875702 + - -1.4987868773 + - 1.3273115591 + - - -0.2369625666 + - -2.4733941244 + - -0.1304206757 + - - -1.3722520469 + - -0.6253459273 + - -1.3272911989 + - - -2.260951627 + - -1.0309611566 + - 0.1316068241 + - - -2.0231436437 + - 1.4426015119 + - -0.1310760684 + - - -1.2270309329 + - 0.8742939006 + - 1.3274057636 + - - 0.2369642214 + - 2.473393229 + - 0.1304251653 + - - 0.1439060216 + - 1.4987892182 + - -1.3273101635 + - - 2.2609566082 + - 1.0309623871 + - -0.1315736417 + - - 1.372230687 + - 0.6253246184 + - 1.3273026957 + - - 2.0231484831 + - -1.4426041556 + - 0.1310396988 + - - 1.2270105317 + - -0.8742700021 + - -1.3274187405 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index 085fa56531..a05dc9f2c7 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.179734217113854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2719149433 + - -8.6211e-06 + - 0.3651858679 + - - -1.1461820962 + - -9.1438e-06 + - -0.0737254463 + - - -0.3881351934 + - 1.2775098826 + - -0.3621341646 + - - 1.0003086079 + - 1.2564469904 + - 0.2880112674 + - - 1.7739410991 + - 2.81789e-05 + - -0.099067696 + - - 1.0003625677 + - -1.2564339548 + - 0.2879745459 + - - -0.3881129061 + - -1.2775298753 + - -0.3620957354 + - - -0.2716640488 + - 1.3508614584 + - -1.4497957124 + - - -0.9895187131 + - 2.1215406602 + - -0.0280437532 + - - 0.8865490241 + - 1.2886356707 + - 1.3762837991 + - - 1.5528725559 + - 2.153450203 + - 0.0035305691 + - - 1.951209728 + - 5.24189e-05 + - -1.1805069615 + - - 2.7543723552 + - 3.28721e-05 + - 0.3812984415 + - - 0.8866616369 + - -1.2886938616 + - 1.3762504841 + - - 1.5529361194 + - -2.1534048032 + - 0.0034106541 + - - -0.2717130324 + - -1.3509347092 + - -1.4497616026 + - - -0.9894785517 + - -2.1215434079 + - -0.0279294884 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index 5533b9494e..c10475696d 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.327326841438136 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0060379196 + - -1.2119604518 + - -1.0584e-06 + - - -1.1718328072 + - -0.2854427956 + - 1.7667e-06 + - - -0.7388055864 + - 0.9817820124 + - -4.279e-07 + - - 0.7290505117 + - 0.9891226986 + - -4.694e-07 + - - 1.174712455 + - -0.2737241745 + - 1.9953e-06 + - - 0.0093683896 + - -1.8690422617 + - -0.8763867882 + - - 0.0093679662 + - -1.8690587182 + - 0.8763718236 + - - -2.2003111635 + - -0.6148177953 + - 3.5325e-06 + - - -1.3593256359 + - 1.866672966 + - -1.1227e-06 + - - 1.339766844 + - 1.8806379615 + - -1.758e-06 + - - 2.2061586439 + - -0.593055887 + - 3.4752e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index f4f36bb7f5..1714ebb0e1 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {1,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.800477702181768 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.609183135 + - -1.503e-05 + - 0.7532339507 + - - -0.8748406108 + - 0.0004782277 + - -0.5147200125 + - - 0.0839844344 + - 1.1890192734 + - -0.5369072157 + - - 1.2390506906 + - 0.7732292198 + - 0.3905205134 + - - 1.2376974003 + - -0.7743407786 + - 0.390998126 + - - 0.0834946771 + - -1.1884191275 + - -0.538093366 + - - -2.2062984652 + - 0.8153209484 + - 0.8216960229 + - - -2.2064452289 + - -0.8153088332 + - 0.8209751548 + - - -1.5363172054 + - 0.0010672391 + - -1.3900750859 + - - 0.4427059137 + - 1.3336819568 + - -1.5590236891 + - - -0.3987004882 + - 2.1178326128 + - -0.2261417229 + - - 1.0680631533 + - 1.1495098827 + - 1.3979996489 + - - 2.1895772233 + - 1.1843104031 + - 0.0497683315 + - - 2.1881111585 + - -1.1874776733 + - 0.0524345274 + - - 1.0638629829 + - -1.149582802 + - 1.3983781933 + - - 0.4431141455 + - -1.3314242494 + - -1.5601401045 + - - -0.3997107931 + - -2.117625165 + - -0.2292972028 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 359325c4bb..229f83453d 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.591948844282104 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8870679272 + - -0.9438520308 + - 0.0579840349 + - - -0.6534860252 + - -1.1138252431 + - 0.0852551229 + - - -1.2299646729 + - 0.278027623 + - -0.2184475902 + - - -0.1457458405 + - 1.236767193 + - 0.2710829919 + - - 1.1395053614 + - 0.5538951675 + - -0.1964816425 + - - 1.3551618741 + - -1.5655826365 + - -0.7051524849 + - - 1.3181113269 + - -1.2436271492 + - 1.0143064034 + - - -0.9780353793 + - -1.4430476147 + - 1.0739111576 + - - -1.0002882324 + - -1.8639681711 + - -0.6253576685 + - - -2.2006345092 + - 0.4448589549 + - 0.2492924122 + - - -1.3611306157 + - 0.4047206928 + - -1.2969246963 + - - -0.2587713566 + - 2.2512911307 + - -0.1128270786 + - - -0.1641478913 + - 1.2907627979 + - 1.3642354487 + - - 2.0327945062 + - 0.9224837484 + - 0.308463724 + - - 1.2726797775 + - 0.7360319889 + - -1.2663047194 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index a063389f4e..ea38dc17ed 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.241541041632209 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1255901038 + - 0.0001479324 + - -0.0332423289 + - - -0.3493933434 + - 0.0008137765 + - -0.3848493847 + - - 0.4334843443 + - 1.1933198947 + - 0.1584022939 + - - 1.9012893551 + - 0.7766104419 + - -0.0198607922 + - - 1.9021378523 + - -0.7761819675 + - -0.0148552359 + - - 0.4330303267 + - -1.1942225234 + - 0.1539136245 + - - -2.0071489961 + - -0.0028202914 + - 1.3034329094 + - - -0.299142481 + - 0.003203658 + - -1.4783583551 + - - 0.1794731691 + - 2.1275802424 + - -0.3409730326 + - - 0.1934271508 + - 1.3121434517 + - 1.21911546 + - - 2.2861906678 + - 1.151154536 + - -0.9693459391 + - - 2.5362349543 + - 1.1915915363 + - 0.7622305876 + - - 2.2973449998 + - -1.1569129891 + - -0.9575237186 + - - 2.5297694877 + - -1.1846012032 + - 0.7765589174 + - - 0.181657714 + - -2.1254305369 + - -0.3524251835 + - - 0.1883437835 + - -1.3203130552 + - 1.2126625825 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index 3c5fb14b9d..177e3d31f8 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.182479114575388 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.03425e-05 + - -1.2171449087 + - -0.1466656332 + - - -1.2260680478 + - -0.3195514936 + - 0.1112355061 + - - -0.6631362893 + - 1.0698797183 + - -0.0499279815 + - - 0.6632089178 + - 1.0698470731 + - -0.0499089495 + - - 1.2260465713 + - -0.3196304754 + - 0.1112287721 + - - -4.6554e-05 + - -1.5287145432 + - -1.1927114744 + - - -7.30386e-05 + - -2.1199494538 + - 0.4630256534 + - - -1.6219669691 + - -0.4518658635 + - 1.1239956968 + - - -2.0483816821 + - -0.5286941844 + - -0.57508067 + - - -1.2830517921 + - 1.9548573815 + - -0.1119437584 + - - 1.283166165 + - 1.954794251 + - -0.1119130249 + - - 2.048321768 + - -0.528830533 + - -0.5751160149 + - - 1.6219672457 + - -0.4519965362 + - 1.1239733082 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index 91ef83b14b..c3cb1214fa 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 126.80427194736167 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8296465428 + - 0.1683157762 + - 0.0 + - - -0.7675977936 + - 0.3400542363 + - 0.0 + - - -0.2699870409 + - -0.8286138306 + - 0.0 + - - 1.3654187607 + - 0.3924572597 + - 0.9170275705 + - - 1.3654187607 + - 0.3924572597 + - -0.9170275705 + - - -1.4832065533 + - 1.13654727 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 529e91aa0a..154bd58c01 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 117.86904030153892 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4171719428 + - 0.0128627341 + - 0.6535765581 + - - -0.4171719428 + - 0.0128627341 + - -0.6535765581 + - - 0.8722055105 + - -0.1366405563 + - 0.0 + - - -0.9802950103 + - 0.0689285977 + - 1.5674523497 + - - -0.9802950103 + - 0.0689285977 + - -1.5674523497 + - - 1.7334164362 + - 0.5276310777 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 62cce18397..363dfa4faf 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.38746960489095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8283072177 + - -0.2559218077 + - 0.0 + - - -0.1925340479 + - 0.8452002736 + - 0.0 + - - -0.6358119105 + - -0.5893307691 + - 0.0 + - - 1.3869857034 + - -0.4283988471 + - 0.9090861531 + - - 1.3869857034 + - -0.4283988471 + - -0.9090861531 + - - -0.3223410976 + - 1.4152999292 + - 0.9090878793 + - - -0.3223410976 + - 1.4152999292 + - -0.9090878793 + - - -1.0645283008 + - -0.9867443867 + - 0.9091148118 + - - -1.0645283008 + - -0.9867443867 + - -0.9091148118 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index a9f0be0f2c..990fcf3808 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.57439523580246 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2325326757 + - 0.2383035839 + - 0.0 + - - -1.1462899277 + - -0.1355113882 + - 0.0 + - - 0.2215255404 + - -0.5874486937 + - 0.0 + - - 1.2505875178 + - 0.2292332406 + - 0.7462457879 + - - 1.2505875178 + - 0.2292332406 + - -0.7462457879 + - - 0.3347617544 + - -1.6622060485 + - 0.0 + - - 2.021378101 + - -0.3230300809 + - 1.2632279236 + - - 0.8958736643 + - 1.11355308 + - 1.2546005582 + - - 0.8958736643 + - 1.11355308 + - -1.2546005582 + - - 2.021378101 + - -0.3230300809 + - -1.2632279236 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index 9e412ab57f..43b5bbe3cf 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.29168245486119 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8609825738 + - -1.88e-07 + - 0.0 + - - -0.4993370112 + - 6.186e-07 + - -0.6427291078 + - - -0.4993370112 + - 6.186e-07 + - 0.6427291078 + - - 1.4541080796 + - 0.9116933011 + - 0.0 + - - 1.4541058414 + - -0.9116952523 + - 0.0 + - - -1.0410348135 + - -2.8447e-06 + - -1.5702050332 + - - -1.0410348135 + - -2.8447e-06 + - 1.5702050332 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index e52607df9f..fd9a994992 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.58809095218851 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6600636417 + - 0.0 + - 0.3203985317 + - - 0.0 + - 0.0 + - -0.9270541691 + - - -0.6600636417 + - 2.27e-08 + - 0.3203985317 + - - 1.5928110351 + - 0.0 + - 0.8587709284 + - - -1.5928110351 + - -7.44e-08 + - 0.8587709284 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index d4627a45b1..22898d7133 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u1 p1 c0 {1,D} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.888683325978356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6543840186 + - -0.0546400275 + - 0.0 + - - -0.4926506083 + - 0.1526472891 + - -0.0 + - - -1.1321338724 + - -0.6860508313 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 4d6ba24961..9a29ff2db7 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 247.0438892710602 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.366e-06 + - 0.6474876662 + - - -0.0 + - -1.71117e-05 + - -0.4368902749 + - - 0.0 + - 6.12203e-05 + - -1.4741817388 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index a30233a801..092bc876fa 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.1305534856935172 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9941836232 + - - 0.0 + - 0.0 + - -0.9941836232 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 9bdee0e67f..238fb477d4 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.6453913044744 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2375525358 + - 0.0001556778 + - 5.0536e-06 + - - 0.5976206489 + - 6.44662e-05 + - 5.2063e-06 + - - -0.5976540379 + - -6.323e-06 + - 5.4654e-06 + - - -2.2375859595 + - -9.77178e-05 + - 5.8488e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index e87c1334f1..1940dc26b6 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.797858569422072 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7667745606 + - - -1.4694777045 + - 0.0 + - -0.2162909099 + - - 1.4694777045 + - -3.01e-08 + - -0.2162909099 + - - 0.0 + - -0.8945552606 + - 1.3766205687 + - - 9.28e-08 + - 0.8945552606 + - 1.3766205687 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 50785b461f..085d434e59 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,S} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.317286741061427 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0690889929 + - -0.6791471966 + - 0.0 + - - -0.006727143 + - 0.1705884237 + - -1.4616322758 + - - -0.006727143 + - 0.1705884237 + - 1.4616322758 + - - -0.1858110859 + - -1.7251233893 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 494891e328..9284304e99 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.1143989246483 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.8420659728 + - - -1.3928761744 + - -0.0 + - -0.1485999807 + - - 1.3928761744 + - 0.0 + - -0.1485999807 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index a65dbdaf05..32231a14fc 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.72384373670364 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.6797728126 + - 0.1040311075 + - -0.0514877046 + - - 1.3497277785 + - 0.7873004999 + - 0.2205635732 + - - 2.823e-07 + - -0.2353821535 + - -0.410921347 + - - -4.1707e-06 + - -1.4828718632 + - 0.4019923782 + - - -1.3497269937 + - 0.7873074768 + - 0.2205537745 + - - -2.6797705326 + - 0.104030317 + - -0.0514837397 + - - 2.8529744513 + - -0.0091601737 + - -1.1225645574 + - - 2.6941201695 + - -0.8850883958 + - 0.4049498777 + - - 3.4991488031 + - 0.6886373415 + - 0.3659872689 + - - 1.1747617009 + - 0.9137372803 + - 1.2911633798 + - - 1.2766584071 + - 1.7584024668 + - -0.2745632351 + - - -1.2766593981 + - 1.7584004641 + - -0.2745908557 + - - -1.1747595977 + - 0.9137643572 + - 1.291150945 + - - -2.694117298 + - -0.8850770287 + - 0.4049800021 + - - -3.4991486996 + - 0.6886467545 + - 0.3659725168 + - - -2.8529680777 + - -0.0091901111 + - -1.122558236 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index 0ac0935008..f277794076 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.948828649366288 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -5.87792e-05 + - 1.3084436277 + - -0.3752313951 + - - 1.25673e-05 + - 0.0056720559 + - 0.2311024447 + - - -1.2044347584 + - -0.6625411435 + - -0.2501645796 + - - -2.4638129588 + - -0.0384131539 + - 0.3177834952 + - - 1.2044707492 + - -0.6624364128 + - -0.2502854253 + - - 2.4638280132 + - -0.0384225598 + - 0.3178335504 + - - -4.39332e-05 + - 1.9080464174 + - 0.3772240988 + - - -1.1252720994 + - -1.7036644407 + - 0.0694020133 + - - -1.2298706155 + - -0.649608582 + - -1.3494693121 + - - -3.3440074888 + - -0.5873115057 + - -0.0185796809 + - - -2.5640678805 + - 0.9949362769 + - -0.0115314887 + - - -2.4407092055 + - -0.0567179481 + - 1.4082522205 + - - 1.1253197976 + - -1.7036404217 + - 0.0690221088 + - - 1.2299148077 + - -0.6492311355 + - -1.3495845654 + - - 3.3440716602 + - -0.5869587172 + - -0.0189925585 + - - 2.5638363215 + - 0.9951354337 + - -0.0109052815 + - - 2.4409046277 + - -0.0573591699 + - 1.4082942496 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 31a326bfa1..299f333815 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7495565788415806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6906682906 + - - 0.0 + - 0.0 + - -0.6906682906 + isotopes: + - 19 + - 19 + symbols: + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 499cba07b6..af4610100e 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -119.06545060473272 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.3350837244 + - - 0.0 + - 1.0777559524 + - -1.1198104443 + - - 7.2e-09 + - -1.0777559524 + - -1.1198104443 + - - -1.4555904335 + - 0.0 + - 0.651973007 + - - 1.4555904335 + - -1.986e-07 + - 0.651973007 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index c668cdb89e..f1a991d826 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.785286567030669 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4289667344 + - -0.1196461551 + - 0.4738050094 + - - 0.5048410806 + - 0.3809935519 + - -0.5330323139 + - - -0.5048410806 + - -0.3809935519 + - -0.5330323139 + - - -1.4289667344 + - 0.1196461551 + - 0.4738050094 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index 022c7d9612..a7c287023e 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.434504832099556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5968364728 + - - -1.0289551187 + - -0.0 + - -0.1989454909 + - - 1.0289551187 + - 0.0 + - -0.1989454909 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index a706a51f38..785a6e12a2 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -143.8330288050687 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1433546678 + - -3.322e-07 + - -0.0 + - - -0.6313260792 + - 1.0621701987 + - -0.0 + - - -0.6313314482 + - -1.0621671324 + - 0.0 + - - 1.3129737176 + - -3.2005e-06 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 3b823be086..cfc38625c8 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.047434336086326 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1877153745 + - 0.1749820436 + - -0.0546073098 + - - 0.9929767883 + - 0.1860723538 + - 0.0211174499 + - - 0.1135221898 + - 1.4136732177 + - 0.1912978418 + - - -1.2809311542 + - 1.0542210231 + - -0.2942368653 + - - -1.561927942 + - -0.3680439549 + - 0.1906747741 + - - -0.0147551795 + - -1.2873949691 + - -0.0436503124 + - - 0.1098106282 + - 1.6492620525 + - 1.2604703303 + - - 0.5724044904 + - 2.2498144393 + - -0.3329741583 + - - -2.0382202907 + - 1.747440841 + - 0.0720198898 + - - -1.3057599907 + - 1.0725520141 + - -1.3854623768 + - - -2.3522729063 + - -0.85212064 + - -0.3784049596 + - - -1.8334413466 + - -0.3840213875 + - 1.2464955479 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 12aaf69de4..0a3fe97ed0 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.369310016227402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3498021994 + - -0.278940515 + - 0.025786031 + - - 1.1647410449 + - -0.0830582601 + - 0.0102766945 + - - 0.1401055428 + - -1.1946340361 + - -0.196711672 + - - -1.4846236803 + - -0.4958319436 + - 0.168036454 + - - -0.9261747122 + - 1.171888756 + - -0.3049362035 + - - 0.5088153783 + - 1.2754892829 + - 0.1869458625 + - - 0.2111051138 + - -1.5371395529 + - -1.2317371129 + - - 0.3674312923 + - -2.0332415268 + - 0.4574979129 + - - -0.9857147 + - 1.2887546903 + - -1.3876994674 + - - -1.5903721275 + - 1.8979313739 + - 0.1572959543 + - - 0.5274126711 + - 1.4950253688 + - 1.2581910523 + - - 1.1007755171 + - 2.0353904081 + - -0.3218679398 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index cb1cfeaef3..7f6ba49baa 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 H u0 p0 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.010066131029286067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.370931658 + - - 0.0 + - 0.0 + - -0.370931658 + isotopes: + - 1 + - 1 + symbols: + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index 6451e28fce..ececba9372 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -79.74257497124154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7817025849 + - -0.5704662138 + - 0.2363904747 + - - -0.9668013318 + - 0.1688782986 + - -0.6564843394 + - - 2.014e-06 + - 0.9350844152 + - -3.781e-07 + - - 0.9668002646 + - 0.168876859 + - 0.6564865016 + - - 1.7817018891 + - -0.570467764 + - -0.2363920428 + - - -2.5357574306 + - -1.0745747422 + - -0.3630145478 + - - -2.2755903713 + - 0.0956816476 + - 0.9522718885 + - - -1.2010393743 + - -1.3114926693 + - 0.7899425879 + - - -0.4578735805 + - 1.5569215081 + - 0.7758209425 + - - 0.4578865987 + - 1.556911092 + - -0.7758236942 + - - 1.2010113507 + - -1.3114128548 + - -0.7900240814 + - - 2.2756780317 + - 0.0956950116 + - -0.9521997558 + - - 2.5356854041 + - -1.074672878 + - 0.3630210399 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index d5d4090e97..6ad783b489 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.0805783806757745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8067545033 + - -0.8040430241 + - 0.37758167 + - - 0.8958936689 + - 0.5002278871 + - -0.483701498 + - - -0.8958874907 + - 0.500208379 + - 0.4837123755 + - - -1.8067626081 + - -0.8040224939 + - -0.3775990024 + - - 2.7955191369 + - -0.8440743976 + - -0.0805363366 + - - 1.3196663289 + - -1.7686734993 + - 0.2518827714 + - - 1.9057628145 + - -0.5665937906 + - 1.4340481878 + - - -1.9057465731 + - -0.5665612638 + - -1.4340641578 + - - -1.3197123078 + - -1.7686700914 + - -0.2518987515 + - - -2.7955396215 + - -0.8440141066 + - 0.0804982402 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index af502e6bd7..6a556f7c23 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.80349684314031 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.561967745 + - 1.6888404151 + - -0.2291146087 + - - 0.0198749203 + - 0.4977923801 + - 0.3701707561 + - - 0.7414872203 + - -0.7878752881 + - -0.3330018471 + - - 2.1220561982 + - -0.927942446 + - 0.0289664028 + - - -1.3850286888 + - 0.2578499543 + - -0.3746807616 + - - -2.1334854018 + - -0.8786342352 + - 0.0822167194 + - - 2.4405753639 + - -1.8928361688 + - -0.3541555374 + - - 2.714211765 + - -0.1333951245 + - -0.4230519172 + - - 2.2470108274 + - -0.9104718378 + - 1.1145906106 + - - -2.1154767787 + - -0.9458082194 + - 1.1722148567 + - - -3.1540517807 + - -0.7216737533 + - -0.2536551647 + - - -1.7291031111 + - -1.7915535422 + - -0.3513959402 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index 9505b29f7f..e067dd08d9 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.65010497512953 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1648399778 + - -0.1963291348 + - 8.82e-08 + - - 3.92e-08 + - 0.5932172011 + - 1.658e-06 + - - -1.1648400562 + - -0.196329102 + - 2.3e-07 + - - 1.2130694207 + - -0.8357967336 + - 0.8898891369 + - - 2.0191584334 + - 0.4770980208 + - -0.0002839333 + - - 1.2127997654 + - -0.836195296 + - -0.8896163876 + - - -1.2128438819 + - -0.8361457992 + - 0.8896500682 + - - -1.2130249632 + - -0.8358462889 + - -0.8898555059 + - - -2.0191586184 + - 0.4770979087 + - 0.0002014485 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index 66c9388ebc..f21455822d 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {7,S} 13 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -163.71923542199443 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.91525774 + - -1.1513792274 + - -0.0347843747 + - - -0.9249819763 + - -0.4335781454 + - -0.801984357 + - - 5.2947e-06 + - 0.5583465489 + - -1.245e-07 + - - -0.763280381 + - 1.2377564501 + - 0.9844502949 + - - 0.7633106559 + - 1.2377308347 + - -0.9844530962 + - - 0.9249551053 + - -0.4335960471 + - 0.8019778947 + - - 1.9152445241 + - -1.1513961389 + - 0.0347914381 + - - -2.4434515616 + - -1.7662317115 + - -0.7559728256 + - - -2.5927464847 + - -0.4490824232 + - 0.4436924346 + - - -1.429229435 + - -1.776362164 + - 0.7134201153 + - - 2.592746051 + - -0.4490959627 + - -0.4436617357 + - - 2.4434193258 + - -1.7662571351 + - 0.75598617 + - - 1.4292294537 + - -1.7763679266 + - -0.7134304374 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index c8a1b5ab4d..10c23780f3 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.921009320607244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3665266809 + - -0.5118550718 + - -3.4273e-06 + - - -3.34e-08 + - 0.6607762168 + - -2.4457e-06 + - - -1.3665266741 + - -0.5118550288 + - -4.7681e-06 + - - 1.342794231 + - -1.1392705378 + - 0.8906079107 + - - 2.2908139625 + - 0.0628686348 + - 0.0004745026 + - - 1.3433527425 + - -1.1386771699 + - -0.8910461939 + - - -1.3434875571 + - -1.1385230611 + - -0.8911597494 + - - -2.2908141959 + - 0.0628677794 + - 0.0007177393 + - - -1.3426586898 + - -1.1394245101 + - 0.8904940941 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index 36b345064f..e011d08216 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.53906400051396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3389227885 + - -0.7958086759 + - 0.1817811689 + - - -9.6864e-06 + - 0.2316583122 + - -0.4403485895 + - - -8.73335e-05 + - 1.4670823696 + - 0.3837136467 + - - 1.3390102333 + - -0.7956735169 + - 0.1817838424 + - - -2.2688096307 + - -0.2854189559 + - -0.0598268917 + - - -1.3137815543 + - -1.770373577 + - -0.3054517883 + - - -1.2363510088 + - -0.8915951329 + - 1.262510951 + - - 1.2364533246 + - -0.8914611372 + - 1.2625154984 + - - 1.313966553 + - -1.7702482733 + - -0.3054376947 + - - 2.2688512977 + - -0.2852017195 + - -0.0598318843 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 07ed636db4..0349ab1c66 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.7124835533397917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2062871683 + - -0.2236113867 + - 0.0201415408 + - - 3.678e-07 + - 0.5671221547 + - -0.1484960502 + - - -1.2062862461 + - -0.2236122579 + - 0.0201415628 + - - 2.0839867187 + - 0.4182630543 + - -0.0495585481 + - - 1.2464265781 + - -0.7678049169 + - 0.976064861 + - - 1.2697315837 + - -0.9612949682 + - -0.7822465919 + - - 2.1952e-06 + - 1.3351451938 + - 0.5092506405 + - - -1.2698698062 + - -0.9611221318 + - -0.7823958418 + - - -1.2463115367 + - -0.7680058455 + - 0.9759558008 + - - -2.0839738406 + - 0.4183063989 + - -0.0492965906 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index 35455a0f56..d6cd6f698b 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p1 c0 {1,D} {4,S} 4 N u0 p1 c0 {2,D} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.369286177502396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6662469432 + - -0.1024431763 + - 0.0337055878 + - - 0.5312424355 + - -0.0246328553 + - -0.1148088199 + - - 0.3380517243 + - 0.0907318637 + - -1.9470706107 + - - 1.4162228077 + - 0.0495853245 + - -2.3368879394 + isotopes: + - 16 + - 14 + - 14 + - 16 + symbols: + - O + - N + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index c57edceed7..c3ad534fc0 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 N u0 p0 c+1 {1,S} {2,S} {4,D} 7 N u0 p0 c+1 {1,S} {3,S} {5,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.59467748731074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1213546653 + - -0.9789211101 + - 0.733589161 + - - 1.2162480436 + - 0.0160538987 + - 0.0986491089 + - - 2.1273759881 + - 0.5468304736 + - -0.4349737908 + - - 0.0010243956 + - 0.8315921845 + - -0.0041305651 + - - -1.2162957891 + - 0.0172598223 + - -0.0989140083 + - - -1.126073394 + - -0.9778441305 + - -0.7341848608 + - - -2.1236398777 + - 0.5491930766 + - 0.4399318427 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index 8b959eaecf..da9f951cdf 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 N u0 p0 c+1 {1,S} {3,D} {6,S} 6 N u0 p0 c+1 {2,S} {4,D} {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.480203090071878 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3127608414 + - -1.0880721679 + - 0.0 + - - 0.8549272279 + - 0.0008706665 + - 0.0 + - - 1.3103984456 + - 1.0908043638 + - 0.0 + - - -0.8547008155 + - -0.0009821621 + - 0.0 + - - -1.3101699475 + - -1.0909160089 + - 0.0 + - - -1.3125336038 + - 1.0879603244 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index 1f8663709b..d8c85f04d2 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,D} {5,S} 5 N u0 p1 c0 {3,D} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.748480777158743 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5695749504 + - -1.2202544315 + - 0.0 + - - -0.6015885268 + - -0.0273240615 + - 0.0 + - - 0.9921910594 + - 0.7204268002 + - 0.0 + - - 1.7473649258 + - -0.1231020162 + - 0.0 + - - -1.5195671914 + - 0.7368915513 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index dddcf54a7d..c5fa2a1913 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 N u0 p1 c0 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.018719374599419726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5446495561 + - - 0.0 + - 0.0 + - -0.5446495561 + isotopes: + - 14 + - 14 + symbols: + - N + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index 9bab3199d0..d466dbdb02 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p3 c-1 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.37583677102017 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6837088229 + - 0.1182848894 + - -0.0 + - - -0.8004109657 + - -0.0170472311 + - 0.0 + - - 0.9336171421 + - -0.8099012663 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index 5bd1dbfb35..76b4a6a6f3 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.7131802609794704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5935271057 + - 0.1246549104 + - -0.0 + - - -0.7135491823 + - -0.0273071381 + - -0.0 + - - 0.9601766126 + - -0.7787821783 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 925345fa1f..4993f3fcd3 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.6522942823894837 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7322483708 + - -3.77563e-05 + - 0.0 + - - -0.4370869929 + - 0.7383586533 + - 0.0 + - - -0.4371656089 + - -0.738315986 + - 0.0 + - - 1.3002652792 + - -5.74595e-05 + - -0.9273244625 + - - 1.3002652792 + - -5.74595e-05 + - 0.9273244625 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index bda6a2a233..615b5c1851 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.1404386827584036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5985634757 + - - 0.0 + - 0.0 + - -0.5985634757 + isotopes: + - 16 + - 16 + symbols: + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index f7eaeb06ad..d01a8b68cc 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.44751826257819 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1689216208 + - -0.1948345624 + - 0.0 + - - -0.0081574712 + - 0.4649594805 + - -0.0 + - - -1.0548633896 + - -0.2059764792 + - 0.0 + - - -0.9822006131 + - -1.2878714868 + - 0.0 + - - -1.9747322464 + - 0.3627310179 + - -0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index e2bf8d1f12..ce05671769 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.47256460801824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2713448285 + - -0.1650143531 + - 0.0 + - - -0.4965411868 + - 0.4420402379 + - -0.0 + - - -1.5496072832 + - -0.5540517697 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 1548ecd1d0..17e15d02b6 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 S u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.107323487929918 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9410184307 + - - 0.0 + - 0.0 + - -0.9410184307 + isotopes: + - 32 + - 32 + symbols: + - S + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index c481275324..d1268293da 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.97934884091167 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7618184927 + - 5.4733e-06 + - 1.90321e-05 + - - 0.7618185082 + - -5.2972e-06 + - -1.90041e-05 + - - -1.1583083924 + - 0.0432126439 + - -1.0150849208 + - - -1.1584713443 + - -0.9008158131 + - 0.4700418466 + - - -1.1584091334 + - 0.857634319 + - 0.5448544668 + - - 1.1584723686 + - 0.9006915262 + - -0.4702794688 + - - 1.1584080295 + - -0.8577781862 + - -0.5446283722 + - - 1.158308379 + - -0.0429455461 + - 1.0150962805 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 51a347d9e3..1f259453f0 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.677037682779066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.145153312 + - -0.2290607125 + - -2.56166e-05 + - - 0.6341363902 + - 0.4311915931 + - 9.7265e-06 + - - 0.385129012 + - 1.7306794387 + - 3.94539e-05 + - - -0.6341311441 + - -0.4311905956 + - 9.6912e-06 + - - -0.3851388744 + - -1.7306816053 + - 3.92463e-05 + - - -2.1451480173 + - 0.229062083 + - -2.55908e-05 + - - 1.1490449972 + - 2.3839709293 + - 3.27592e-05 + - - -0.581166034 + - 2.0369184588 + - 4.25606e-05 + - - 0.5811466041 + - -2.0369491468 + - 4.35202e-05 + - - -1.1490727226 + - -2.3839529879 + - 3.30716e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index 5b3e841b34..2dfd931de6 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.157890184955892 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6302330856 + - -0.349677839 + - -0.0531933421 + - - 0.4914288279 + - 0.6449842747 + - 0.0903788739 + - - -1.1569589469 + - -0.1000888523 + - -0.0791272631 + - - 1.5784981831 + - -0.862384625 + - -1.013250785 + - - 1.5883548003 + - -1.1047650145 + - 0.7329451839 + - - 2.5940295587 + - 0.1584442382 + - 0.0190470855 + - - 0.531515532 + - 1.395142678 + - -0.7000941256 + - - 0.545688384 + - 1.1771032919 + - 1.0390344533 + - - -1.0567147895 + - -0.9339575461 + - 0.9652412056 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 77d3b21953..b0b14cfe57 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.77396394713689 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2179978232 + - -0.2226390037 + - -2.686e-06 + - - -0.0814557941 + - 0.5480229782 + - 5.8864e-06 + - - -1.1485922342 + - -0.3952140833 + - 7.7864e-06 + - - 1.2825518289 + - -0.8572387543 + - 0.8838356219 + - - 1.282295146 + - -0.8575751274 + - -0.8836180677 + - - 2.0670387049 + - 0.4617682755 + - -0.000256659 + - - -0.1394291808 + - 1.1909137817 + - 0.8852738017 + - - -0.1394322368 + - 1.1909209668 + - -0.8852564723 + - - -1.9835385636 + - 0.0806196767 + - -5.97185e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index b07ab1e983..69ad8a224c 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.20944988956799 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1937524318 + - -0.2075912415 + - 0.0 + - - 0.0390200961 + - 0.4413335287 + - 0.0 + - - -1.2019676735 + - -0.1132319923 + - 0.0 + - - 1.2441806427 + - -1.2901860258 + - 0.0 + - - 2.1199429493 + - 0.345777628 + - 0.0 + - - -0.0242137354 + - 1.5218486678 + - 0.0 + - - -1.1208036352 + - -1.0740380554 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index c10ca1f378..4dffab146b 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.7328526405832 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1752267163 + - -0.2059046348 + - -1.937e-07 + - - -0.2113003312 + - 0.4869782474 + - 1.1655e-06 + - - -1.2428279213 + - -0.3620233531 + - -1.0141e-06 + - - 1.2613756989 + - -0.8457398926 + - 0.8840535765 + - - 1.261224207 + - -0.8459676549 + - -0.8839027099 + - - 2.0033079765 + - 0.5193953552 + - -0.000162375 + - - -0.1834234588 + - 1.1910216712 + - 0.8854155279 + - - -0.1834193639 + - 1.1910356704 + - -0.8854017379 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index 83940cbf59..d80f1680db 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.150634233603812 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1826721286 + - -0.1954070024 + - 8.61e-08 + - - -0.1773440859 + - 0.4787754644 + - -9.833e-07 + - - -1.2499597668 + - -0.3639080302 + - -2.9131e-06 + - - 1.2943711427 + - -0.8234192322 + - 0.8835939676 + - - 1.2941666284 + - -0.8237941003 + - -0.8833530718 + - - 1.9817933632 + - 0.5476151756 + - -0.0002508531 + - - -0.3013022599 + - 1.1553521897 + - -0.864656667 + - - -0.3013189963 + - 1.1552994359 + - 0.8646953125 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index ff0dc485aa..08857e9fb3 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.596265273286674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4883377593 + - -1.0286224261 + - -0.1157693236 + - - 1.7780429486 + - -0.1330499436 + - -0.0179458677 + - - 0.8484582479 + - 1.0105948616 + - 0.1157198881 + - - -0.4330895363 + - 0.7209052916 + - -0.3592885917 + - - -1.1113188117 + - -0.2615111839 + - 0.4196141823 + - - -2.4851653246 + - -0.4604608055 + - -0.1715574405 + - - 1.2376892514 + - 1.8406832886 + - -0.4717552291 + - - 0.8348142142 + - 1.310126464 + - 1.170730384 + - - -0.5405752548 + - -1.1965574503 + - 0.4089860283 + - - -1.174357186 + - 0.0845798383 + - 1.4592527126 + - - -3.0341902854 + - -1.2071269237 + - 0.4022257369 + - - -2.408664146 + - -0.8041868139 + - -1.2026501526 + - - -3.0484669789 + - 0.4721586745 + - -0.1570800547 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index 0b56498037..c1dd8c3365 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.565784873327345 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0307238593 + - -0.5874177918 + - -2.1791e-05 + - - 1.3513973947 + - 0.5547501743 + - -1.41857e-05 + - - 0.0111555635 + - 0.7238959884 + - 5.85589e-05 + - - -0.7775835792 + - -0.4592153952 + - 4.46706e-05 + - - -2.2304262467 + - -0.0491302778 + - -4.78799e-05 + - - 3.1094672022 + - -0.5446358978 + - -0.0001074678 + - - 1.5634001339 + - -1.5606589545 + - 6.04341e-05 + - - 1.8504976406 + - 1.5157596468 + - -8.48975e-05 + - - -0.5332129362 + - -1.0554936706 + - -0.8853318103 + - - -0.5333065028 + - -1.0554655904 + - 0.8854666894 + - - -2.4613129405 + - 0.5442630416 + - 0.8841930956 + - - -2.4611169066 + - 0.5444465165 + - -0.884217517 + - - -2.8683287673 + - -0.9333032564 + - -0.0002118818 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index d6a698ba6d..397bef5da6 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -101.00073143809607 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1347231523 + - -0.8756549902 + - -8.1136e-06 + - - 1.0316661001 + - 0.1434792673 + - -0.0001828413 + - - -0.1761977158 + - -0.4469538643 + - 0.0002270548 + - - -1.3036665862 + - 0.4484792436 + - 0.0007872741 + - - -2.5530803819 + - -0.3972167884 + - -0.000536793 + - - 1.1830862021 + - 1.3371752545 + - -0.0004114014 + - - 2.0486313255 + - -1.5110387206 + - 0.8809402801 + - - 3.0941985581 + - -0.3684872053 + - -0.0033635696 + - - 2.0447992939 + - -1.5160782173 + - -0.8768699834 + - - -1.2421638885 + - 1.0904753287 + - -0.8784146355 + - - -1.2427541237 + - 1.0885200082 + - 0.8814657568 + - - -2.5914907863 + - -1.0340581758 + - 0.8829640204 + - - -3.4331633094 + - 0.2462400098 + - 2.3974e-05 + - - -2.5910186649 + - -1.0318645433 + - -0.8856282273 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 744a5ab2b9..560d3eed05 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -118.48332413282576 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8154073481 + - -0.0294845556 + - -0.4741094458 + - - 1.5974497442 + - 0.8246756476 + - -0.217470522 + - - 0.8354233308 + - 0.2738179108 + - 0.8950735924 + - - -0.4992486754 + - -0.5292109409 + - 0.5746645551 + - - -0.2997433763 + - -1.3519017262 + - -0.6027160253 + - - -1.3280937782 + - 0.7865016604 + - 0.0568496127 + - - -2.5961673027 + - 0.4679763817 + - -0.5303688204 + - - 3.4242422536 + - -0.1130251009 + - 0.425863023 + - - 2.518077141 + - -1.0267845713 + - -0.7944499882 + - - 3.42210813 + - 0.4234682278 + - -1.2598315534 + - - 0.9562276551 + - 0.8859115596 + - -1.0950154836 + - - 1.8599872884 + - 1.8335836149 + - 0.0949781388 + - - -2.460731739 + - -0.1043289606 + - -1.4469690224 + - - -3.0738042585 + - 1.4186001387 + - -0.7490179476 + - - -3.2189558131 + - -0.096397456 + - 0.1678452422 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index d8591ac64d..0a3f4b46da 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.973376702447965 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4490329835 + - -0.2120902314 + - 0.7039671881 + - - -1.5019571883 + - -0.8455722249 + - -0.305553331 + - - -0.6354689954 + - 0.1629401388 + - -1.0519500906 + - - 0.4653074255 + - 1.1647134538 + - -0.0178049184 + - - 1.4539759313 + - -0.1149627291 + - 0.7958368401 + - - 2.2370828641 + - -1.0074486356 + - -0.1534556568 + - - -1.8984974371 + - 0.3339079988 + - 1.4700455595 + - - -3.0614079893 + - -0.9686560194 + - 1.1953665211 + - - -3.120090093 + - 0.4964315879 + - 0.213584036 + - - -2.0756979982 + - -1.4046761788 + - -1.0505631802 + - - -0.8633496578 + - -1.5807135001 + - 0.1919151132 + - - -0.0478846417 + - -0.3330906707 + - -1.8250942563 + - - -1.2657319044 + - 0.8990277172 + - -1.5560720404 + - - 2.1316194289 + - 0.4466806943 + - 1.4400871417 + - - 0.8147677522 + - -0.706852885 + - 1.4529850514 + - - 2.8678173479 + - -1.699753771 + - 0.4074131836 + - - 1.5725132612 + - -1.6034289308 + - -0.7800861692 + - - 2.8734253543 + - -0.4114892115 + - -0.807771966 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index 6776e7fe11..a3bfb7743d 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -9,6 +9,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.574211027530023 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.69136801 + - 0.0002671358 + - -0.0021344628 + - - 0.7909627042 + - 4.424e-06 + - -0.0162429431 + - - -1.1018398216 + - -0.8759110152 + - -0.5069422397 + - - -1.1014254411 + - 0.8927532757 + - -0.477301776 + - - -1.0878929565 + - -0.0176806527 + - 1.0227712829 + - - 1.3461972151 + - -0.9248376857 + - 0.0357647816 + - - 1.3473928389 + - 0.9240467193 + - 0.0359723869 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index ea54b12ef6..8c43dd6aa0 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.835446986860914 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3055194275 + - 0.0075333942 + - -0.2385289215 + - - 1.6164615977 + - 1.2027256107 + - -0.0903539751 + - - 0.2584182224 + - 1.1921938767 + - 0.1925436007 + - - -0.4333398108 + - -0.0071463837 + - 0.3336670584 + - - 0.2690998692 + - -1.1988871502 + - 0.183475421 + - - 1.6272945034 + - -1.1948161358 + - -0.0997970291 + - - -1.9176632106 + - -0.0138135439 + - 0.5921749765 + - - -2.7243341699 + - 0.0101429276 + - -0.7069061589 + - - 3.3656691518 + - 0.0131346924 + - -0.4571066727 + - - 2.1387473963 + - 2.1456289706 + - -0.19237171 + - - -0.2748941507 + - 2.1291342867 + - 0.3108544497 + - - -0.255392696 + - -2.1415307863 + - 0.2950577381 + - - 2.1581045652 + - -2.1321595154 + - -0.2091100226 + - - -2.1818664462 + - -0.9019743692 + - 1.1703702581 + - - -2.1837367399 + - 0.8512357901 + - 1.2038742238 + - - -2.4891341976 + - -0.8589866299 + - -1.3232872576 + - - -2.4896805855 + - 0.9018251146 + - -1.2901897555 + - - -3.7965548708 + - 0.0060968727 + - -0.5057410833 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 45fcf076ee..bc01019591 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.455580337278003 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4332704117 + - -0.3491516832 + - 0.0781432452 + - - 1.3109193532 + - 0.6296839501 + - -0.2455415293 + - - -0.0096642472 + - 0.2164950613 + - 0.3695425233 + - - -0.6976536387 + - -1.0703613404 + - -0.1460365819 + - - -2.055972543 + - -0.3484069175 + - -0.008649641 + - - -1.2910171739 + - 0.9930545135 + - -0.0074002819 + - - 3.3740193264 + - -0.0512048879 + - -0.385998067 + - - 2.1886559386 + - -1.3520900432 + - -0.2782840408 + - - 2.5971920237 + - -0.4126779127 + - 1.1561660528 + - - 1.5781636886 + - 1.632728492 + - 0.1019294799 + - - 1.1843224997 + - 0.7016295612 + - -1.3313193093 + - - 0.0861729886 + - 0.1676691622 + - 1.4593325812 + - - -0.5495193504 + - -1.9951311582 + - 0.4104881098 + - - -0.4442696087 + - -1.2453186886 + - -1.1948999211 + - - -2.5145894 + - -0.5457924143 + - 0.9607851677 + - - -2.7998909895 + - -0.5106624285 + - -0.7870567009 + - - -1.207621267 + - 1.4033181963 + - -1.0164501075 + - - -1.6319288229 + - 1.7796506184 + - 0.664960349 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index 1a4cb970f4..3bc02ca826 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.60103613228306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4337748675 + - -0.5689463503 + - -0.189386208 + - - 0.7296855011 + - 0.5682505199 + - 0.2714698389 + - - -0.6794731348 + - 0.6012837846 + - -0.2693410165 + - - -1.3286679701 + - -0.5707638916 + - 0.2197334596 + - - 0.8760835145 + - -1.3328830074 + - -0.0014709845 + - - 1.2784728967 + - 1.4462452463 + - -0.0696626777 + - - 0.6939521263 + - 0.5886893383 + - 1.367115167 + - - -0.6508962093 + - 0.5991278357 + - -1.3633360028 + - - -1.1919687493 + - 1.5060002939 + - 0.074679535 + - - -2.1477729558 + - -0.7067035984 + - -0.2628759837 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 438e5de0f5..c1f5fc92cf 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.862072048312434 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6611885672 + - -3.70562e-05 + - -2.942e-07 + - - -0.6612091649 + - 6.9685e-06 + - -1.558e-06 + - - 1.2285691771 + - 0.9222315681 + - 2.696e-07 + - - 1.2285074693 + - -0.9223436794 + - 3.15e-07 + - - -1.2285284462 + - 0.9223133792 + - -2.1144e-06 + - - -1.2285894549 + - -0.9222618795 + - -2.1597e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index 7990459e93..c67b4e6faa 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.2637606008839823 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4566816205 + - -0.55721054 + - -0.2378641541 + - - 0.7220187695 + - 0.5878878419 + - 0.2856307093 + - - -0.6787614009 + - 0.6016838034 + - -0.2988580451 + - - -1.4086680564 + - -0.5922430049 + - 0.1344081004 + - - 2.3416550197 + - -0.6749474385 + - 0.2375676106 + - - 0.9055134845 + - -1.3936738663 + - -0.0811777742 + - - 1.237817083 + - 1.506875187 + - -0.0019009384 + - - 0.6404762575 + - 0.5939765515 + - 1.384075191 + - - -0.5971844656 + - 0.5698676515 + - -1.3868249282 + - - -1.1777565366 + - 1.5397044132 + - -0.02656238 + - - -1.7043215675 + - -0.4992364357 + - 1.0990017897 + - - -2.2418384353 + - -0.7338211192 + - -0.4206221802 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index 1eec50e333..7d90b239ff 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.69664680433866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8385305108 + - 0.1462125936 + - -1.4848e-06 + - - -0.6128109178 + - -0.0253179394 + - 5.3562e-06 + - - 1.6891031 + - -0.5176296134 + - 5.50131e-05 + - - -0.9596936486 + - -0.5757807033 + - -0.8835642333 + - - -1.123504696 + - 0.9404184531 + - -0.001997899 + - - -0.9602223135 + - -0.5723760615 + - 0.885483891 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index 452cc1e2e3..445c271395 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 120.1521782295365 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.929652233 + - 5.357e-07 + - -0.0362123409 + - - 0.5008331565 + - 4.195e-07 + - -0.0235073132 + - - 0.5568567009 + - -1.24597e-05 + - 1.091699997 + - - 1.0080278444 + - -0.9101051383 + - -0.3666999612 + - - 1.0080299139 + - 0.9101118668 + - -0.3666821116 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 073d725a35..775baadea0 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {4,D} 4 O u0 p2 c0 {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.463589993847095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2527743045 + - -0.118555733 + - -0.0 + - - 0.0071312074 + - 0.0194558112 + - 0.0 + - - -1.2121321701 + - 0.0142070554 + - 0.0 + - - 2.1376242891 + - 0.4809430877 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index 15124c23f2..14e91f8530 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.330631512879354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.341e-07 + - 1.0176e-05 + - 1.2865480939 + - - 4.52e-08 + - -2.99339e-05 + - 0.0958185941 + - - 2.77e-08 + - 1.06908e-05 + - -1.1824789093 + - - 8.839e-07 + - 2.23298e-05 + - 2.348110056 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index ee4ff87024..a4c9063ccf 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.654314963664763 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8239588795 + - 2.786e-06 + - 0.0 + - - 1.1285148646 + - 1.2012836915 + - 0.0 + - - -0.2589880512 + - 1.2109129864 + - 0.0 + - - -0.9216314357 + - -2.1989e-06 + - 0.0 + - - -0.2589854051 + - -1.2109154257 + - 0.0 + - - 1.128517746 + - -1.2012817308 + - 0.0 + - - -2.270677204 + - -3.55e-08 + - 0.0 + - - 2.9057635912 + - 3.6366e-06 + - 0.0 + - - 1.6674434771 + - 2.1396541668 + - 0.0 + - - -0.8264484929 + - 2.1313698765 + - 0.0 + - - -0.8264360389 + - -2.1313786607 + - 0.0 + - - 1.6674527115 + - -2.1396493507 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index b24bda3b73..73716745cd 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.149147883493658 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1686754738 + - -0.1720594637 + - 0.0 + - - -0.2293151158 + - 0.5096459993 + - -0.0 + - - -1.0854447922 + - -0.3160791027 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index 413941c9fa..1fccad7c34 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.84796672676578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1893143134 + - -0.2231781463 + - 1.073e-07 + - - -0.1054203043 + - 0.5477485097 + - 1.387e-07 + - - -1.1829119402 + - -0.3397906554 + - -3.56e-08 + - - 2.0319664702 + - 0.4700412254 + - -1.1298e-05 + - - 1.2603724298 + - -0.8538353248 + - -0.8856706385 + - - 1.2603836867 + - -0.8538204139 + - 0.8856805572 + - - -0.2049398856 + - 1.1741540538 + - 0.8880790846 + - - -0.2049392941 + - 1.174154178 + - -0.8880788611 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 5804e9c4bb..34b4d21787 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -166.17837474393608 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.96197e-05 + - 6.0686e-06 + - -0.3404162589 + - - 0.5922936992 + - -1.1030419345 + - 0.1285860954 + - - -1.2514445101 + - 0.0386180764 + - 0.1286255866 + - - 0.6591969384 + - 1.0644059891 + - 0.1286066845 + - - -0.0001174294 + - 0.000124409 + - -1.4298677447 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index 01064d821c..1ccec81060 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.113228642011855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0961001352 + - -0.1219899955 + - -0.0 + - - -0.1243830418 + - 0.402918809 + - 0.0 + - - -1.1398253707 + - -0.1649503617 + - -0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index eb76b5a716..0a745d7d0d 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.27475391110951 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.698924052 + - 0.1880695004 + - -0.0 + - - -0.589667521 + - -0.0305172095 + - -0.0 + - - 1.1134633771 + - -0.8537621163 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index 0afaa064f2..e570164bf7 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 C u1 p1 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.159868792814045 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7628949559 + - - 0.0 + - 0.0 + - -0.5085966373 + isotopes: + - 12 + - 19 + symbols: + - C + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 7a350ecb78..31d5de0f27 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.44421524316089 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7075799232 + - - 0.0 + - 0.0 + - -0.6289599317 + isotopes: + - 16 + - 19 + symbols: + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index 87d133b719..fdd9c7eb04 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 224.41104556782332 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5240511022 + - - -2.6e-09 + - 0.0 + - -0.6625191154 + - - 0.9703917662 + - -0.0 + - 1.0779231785 + - - -0.9703917662 + - 0.0 + - 1.0779231785 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index f89576dd09..b6cd4102da 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.857399090356136 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5262594264 + - - 0.0 + - 0.0 + - -0.671853413 + - - 0.9388572259 + - -0.0 + - 1.1086353452 + - - -0.9388572259 + - 0.0 + - 1.1086353452 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 8474d26ae6..d2377f10c4 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.15991449659961 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6e-09 + - -0.0 + - 0.315739131 + - - -1.1325245047 + - 0.0 + - -0.208989239 + - - 1.1325245044 + - -0.0 + - -0.2089892383 + - - 0.0 + - 0.0 + - 1.4493930322 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index b1980e39b1..a9aefad6b2 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.80469546800971 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1303557232 + - -0.4013866813 + - 0.0001811821 + - - -1.1248375088 + - 0.2619470115 + - 6.07376e-05 + - - 1.1177135296 + - 0.0891442936 + - 0.0003975452 + - - -0.1024355212 + - -1.4971780893 + - 0.0001313048 + - - 1.0470069674 + - 1.0569030528 + - 0.000434294 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index ad7423f991..c3776607b0 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.548799754066874 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6011486806 + - 0.2101636463 + - -0.0 + - - -0.6052985755 + - -0.0543176378 + - -0.0 + - - 1.2354965208 + - -0.8264407754 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 97f479de89..4c2f18185f 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.15631545120206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6805316082 + - -0.4275306649 + - 0.0 + - - 1.5811003189 + - 0.3312352719 + - 0.0 + - - -1.0121464424 + - 0.0784560053 + - 0.0 + - - 0.7502095549 + - -1.5209162855 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 4bdc04b560..1e85934cb1 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.13255535434355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0864164063 + - -0.1950138182 + - -0.0 + - - -0.1288936087 + - 0.3778991738 + - 0.0 + - - -1.1235163202 + - -0.2473131548 + - 0.0 + - - -0.0162554426 + - 1.4662345598 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index 104e73a662..c695db8ea4 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u1 p0 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.716632079954792 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5585069035 + - -0.1738753065 + - -0.0 + - - 1.3594785412 + - 0.6143559264 + - -0.0 + - - -0.5888149952 + - 0.053611989 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index 7df2430d44..541a664db4 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.063148447154926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.072280608 + - -0.2401843842 + - -6.1972e-06 + - - -1.1662906994 + - 0.2323796667 + - 6.9326e-06 + - - 1.1413879928 + - 0.1247480449 + - 3.814e-06 + - - 0.0971851128 + - -1.3790409216 + - -3.77492e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index 099557bcd7..b9c80e2eb0 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p1 c-1 {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.201935709606495 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0807498924 + - -0.1226126087 + - 0.0 + - - -0.2380625103 + - 0.0277708666 + - 0.0 + - - -1.4036097197 + - 0.001629888 + - 0.0 + - - 1.4420967515 + - 0.7767254756 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 327bae20c1..e4c70f7c6a 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.95498559777883 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0908622992 + - -9.6799e-06 + - 0.0 + - - 0.7594960912 + - -2.05273e-05 + - 0.0 + - - -0.1270305245 + - 1.1758489247 + - -1.7e-09 + - - -1.3956219311 + - 0.7369808092 + - 0.0 + - - -1.3956553435 + - -0.7369441613 + - 0.0 + - - -0.1270746735 + - -1.1758625031 + - 0.0 + - - 2.6530768115 + - 0.9253173605 + - 0.0 + - - 2.6531304582 + - -0.9253046864 + - 0.0 + - - 0.2169195871 + - 2.1989245974 + - 0.0 + - - -2.2848999144 + - 1.3499289009 + - 0.0 + - - -2.2849434963 + - -1.3498786214 + - 0.0 + - - 0.2168610475 + - -2.1989447248 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index cef6466c6c..f137d2bf02 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.6137639672333086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0002689359 + - -1.154637392 + - -2.5e-09 + - - -1.0888252423 + - -0.3448967134 + - 0.0 + - - -0.7169224507 + - 0.9532303875 + - 0.0 + - - 0.7164210419 + - 0.9536294429 + - 0.0 + - - 1.0890230185 + - -0.344403055 + - 0.0 + - - -2.0433100034 + - -0.8404612695 + - 0.0 + - - -1.3742862615 + - 1.8056247681 + - 0.0 + - - 1.3735602203 + - 1.8062528917 + - 0.0 + - - 2.0437063521 + - -0.8396776267 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index dc037e6af1..f86a8e0e61 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.73875941884248 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7134656017 + - -0.1710442007 + - 0.0 + - - 0.6547465874 + - 0.3904911309 + - -0.0 + - - -0.6547484879 + - -0.3904964098 + - 0.0 + - - -1.7134625261 + - 0.1710489365 + - -0.0 + - - 0.5441106155 + - 1.4897644594 + - -0.0 + - - -0.5441238176 + - -1.4897706727 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index 0c7f5d65fa..b6360952dc 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.196305708549446 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7067970477 + - 0.0733862933 + - 0.098963282 + - - -0.7067999582 + - 0.0734996458 + - -0.0988938241 + - - 1.1435156687 + - 0.3227092799 + - -0.7775707808 + - - 1.0545635656 + - -0.8366054923 + - 0.3787645264 + - - -1.0546094308 + - -0.836214572 + - -0.3796016385 + - - -1.1434494302 + - 0.3219092106 + - 0.7779216875 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 5f794cb3ab..9a88bdea20 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.303750039024415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1863163269 + - 0.2657922298 + - 0.0006742138 + - - 0.8585163558 + - 0.6944452672 + - -0.0014049962 + - - -0.1733046361 + - -0.1851669176 + - -0.0003628965 + - - 0.1695777586 + - -1.480636089 + - -0.0001403866 + - - -1.74875481 + - 0.3619944035 + - 0.000292062 + - - 2.6643784139 + - 0.5986272464 + - 0.8287961766 + - - 2.6669983125 + - 0.5994053221 + - -0.8255822899 + - - 0.6138798698 + - 1.6717261975 + - 0.0004531278 + - - -0.5663780322 + - -2.1613070886 + - 0.0003037572 + - - 1.1401531239 + - -1.7465704828 + - -0.0003682026 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index e11d69e20b..1b47a69fad 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.563694850146575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5923984926 + - -0.024380524 + - 0.0688270747 + - - -0.735124387 + - 0.1512798258 + - -0.0221232974 + - - 1.0153268165 + - -0.9035355915 + - -0.194845481 + - - 1.1324290387 + - 0.7954297054 + - -0.1548115621 + - - -1.1486745946 + - -0.7801892265 + - 0.0227306018 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index 7275ceb95d..2c1f8fbfe7 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p2 c-1 {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.12994183935669 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117101151 + - -0.1397533404 + - 0.0 + - - -0.1113990397 + - 0.0172400302 + - -0.0 + - - -1.2298787004 + - 0.012222854 + - -0.0 + - - 1.5692361236 + - 0.7720331939 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index 93c64d66ae..4d0ebfb344 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.516044036693437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0710595236 + - - 0.0 + - 0.0 + - -1.2080119006 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index de59ae4a6d..ad19e85242 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c0 {1,T} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.327945922151315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 2.4769e-06 + - -0.4959063589 + - - -0.0 + - -1.0244e-06 + - 0.6483122641 + - - -0.0 + - -7.6906e-06 + - -1.5627476955 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 2c1e55178e..2f5c40b188 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.71078406621994 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0923622076 + - - 0.0 + - 0.0 + - -0.8312598688 + isotopes: + - 19 + - 1 + symbols: + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index a811f6a7b1..62d90f9f6a 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p1 c-1 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.28450687294143 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -8.41134e-05 + - 0.7357997181 + - - 0.0 + - 0.0001561952 + - -0.4272179527 + - - -0.0 + - -0.0005886861 + - -1.4242726397 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index f05a93379f..b8beb6db17 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.679848260761357 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7075051338 + - -0.1127480467 + - -0.0597311666 + - - 0.7075051338 + - 0.1127480467 + - -0.0597311666 + - - -1.0147027503 + - 0.6289117891 + - 0.477849273 + - - 1.0147027503 + - -0.6289117891 + - 0.477849273 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index 5cc44885e4..c1294404bf 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.769862824527924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1030486621 + - - -0.9654222015 + - -0.0 + - -0.8243890478 + - - 0.9654222015 + - 0.0 + - -0.8243890478 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 6bf7351059..0534dea567 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 O u0 p3 c-1 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.829272937774327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1072197758 + - - 0.0 + - 0.0 + - -0.8577582061 + isotopes: + - 16 + - 1 + symbols: + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index aeb2c2974e..36e34769d0 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.617268120327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1149895385 + - -0.0179666658 + - -0.0 + - - -0.1348758805 + - 0.4214282757 + - 0.0 + - - -1.1522067905 + - -0.1738060997 + - 0.0 + - - 1.1069932986 + - -0.9943875306 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 9f6667dd55..e7d8898a47 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.49735376063234 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1082169676 + - - 0.0 + - 0.0 + - -0.8657357406 + isotopes: + - 16 + - 1 + symbols: + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 5da0893cc0..4d1eca85b0 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.284969749926306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6829283215 + - -1.50732e-05 + - -0.1524625073 + - - 0.7182161335 + - 1.71124e-05 + - 0.1399041009 + - - -1.042798201 + - -0.8113202521 + - 0.3408828255 + - - -1.0428018053 + - 0.8113814084 + - 0.340730028 + - - 1.1203691891 + - -9.25432e-05 + - -0.7336081096 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index 9337019349..394dc4b8c3 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.0293979269412086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6818983997 + - -0.0270917972 + - 0.0510188203 + - - -0.6684498835 + - 0.1261120608 + - -0.0173938942 + - - 1.2381600256 + - 0.8852314293 + - -0.0815782817 + - - 1.1149271297 + - -0.9992505665 + - -0.1331047464 + - - -1.0968784858 + - -0.7323265657 + - 0.04772126 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index ce0fff7c08..34fcd3eed3 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.9926921622328 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7040430081 + - 0.2255010502 + - 0.0 + - - -0.5454750739 + - -0.1551391827 + - -0.0 + - - 1.2483106628 + - -0.7439862888 + - -0.0 + - - -1.1087681207 + - 0.6320934495 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index 18309f27e3..05b8b9b688 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 170.01807996971866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6230339425 + - -0.0337649067 + - -0.0 + - - -0.6094021341 + - 0.1306457625 + - -0.0 + - - 1.0676936318 + - -1.029567246 + - 0.0 + - - 1.2227694436 + - 0.8745376926 + - -0.0 + - - -1.1534496578 + - -0.6875471058 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index cd764522fb..abb42db8f4 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c+1 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.72694236296562 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1043463203 + - 0.111810805 + - 0.0 + - - -0.1109514145 + - -0.01009522 + - -0.0 + - - -1.2303854134 + - -0.0172775537 + - -0.0 + - - 1.6740212322 + - -0.6956946902 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index 304f61c2f4..e73e4ddde2 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.56173264627448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0843886344 + - 0.1180619174 + - -0.0 + - - -0.5918457557 + - -0.0084787924 + - -0.0 + - - 1.3862687711 + - -0.800355868 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 9e87294993..e383ddab77 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.373908974783003 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6900668133 + - 0.1201402477 + - -0.0 + - - -0.7171047545 + - -0.0157446558 + - 0.0 + - - 0.933408284 + - -0.8194200796 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index f6990b6795..6163973532 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u0 p3 c-1 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.72210643652002 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7917354693 + - - 0.0 + - 0.0 + - -0.7037648616 + isotopes: + - 16 + - 19 + symbols: + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index 63c8e6e33d..0a3c14d7a6 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u2 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.54984038676342 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1296151357 + - - 0.0 + - 0.0 + - -0.90730595 + isotopes: + - 14 + - 1 + symbols: + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index fdf9df4baa..4c85772032 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.35963553222822 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6317504157 + - 0.1228336563 + - -0.0 + - - -0.5845546646 + - 0.1000737871 + - -0.0 + - - 1.4059020891 + - -0.6548223429 + - 0.0 + - - -1.104521931 + - -0.7826961045 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index 374682c6c0..49f9a14d5f 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.073319045390623 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2695768858 + - -0.6763774882 + - -1.8336e-06 + - - 6.12e-08 + - 0.1251782042 + - -9.3484e-06 + - - -6.8987e-06 + - 1.4523625993 + - -1.517e-07 + - - -1.2695703268 + - -0.6763881262 + - 1.9974e-06 + - - 1.3128250555 + - -1.3286692718 + - -0.876086718 + - - 1.314506396 + - -1.3257331295 + - 0.8781902795 + - - 2.1505532613 + - -0.0362567623 + - -0.0018831419 + - - -0.9246552818 + - 2.0163467271 + - 0.0001800235 + - - 0.9246340063 + - 2.0163589891 + - -0.0001620549 + - - -2.150551245 + - -0.0362731163 + - 0.0015586903 + - - -1.3143518578 + - -1.3259962469 + - -0.8780096912 + - - -1.3129586631 + - -1.3284283242 + - 0.8762686304 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 1a608f46c7..816379f411 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.16072954020735 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1577693359 + - -0.1238307159 + - 0.0 + - - -0.044812105 + - 0.0175475058 + - -0.0 + - - -1.2061907506 + - 0.0154433113 + - 0.0 + - - 1.8140132832 + - 0.6379834857 + - -0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index d258bea075..9b2e05c544 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {2,T} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.765212386714346 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -8.37013e-05 + - 1.1723919822 + - - 0.0 + - 8.50498e-05 + - 0.0219533991 + - - -0.0 + - -2.87182e-05 + - -1.1777193566 + - - 0.0 + - 0.0001366049 + - 2.2337291662 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 3d04497465..efae551142 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.251811004960764 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.646302204 + - -1.3956354157 + - 4.93628e-05 + - - -0.5175141763 + - 0.099892497 + - 2.36944e-05 + - - -1.5830743665 + - 0.899417151 + - -7.91872e-05 + - - 0.8312778125 + - 0.684411271 + - 0.0001097763 + - - 1.9670214037 + - -0.0055668525 + - -8.80857e-05 + - - -1.6930575423 + - -1.6946214471 + - -0.000173875 + - - -0.1636643346 + - -1.8286231476 + - -0.8786732674 + - - -0.1640599076 + - -1.8285259995 + - 0.8790396278 + - - -2.589760542 + - 0.5013709482 + - -0.0001754992 + - - -1.4740115877 + - 1.9771740295 + - -8.01944e-05 + - - 0.870493071 + - 1.7696591372 + - 0.0003259513 + - - 1.9807544944 + - -1.0883042076 + - -0.0003212893 + - - 2.9248555325 + - 0.4967587825 + - -3.48183e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index d36da60282..49936016b8 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.177613705744758 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.2058575763 + - - 0.0 + - 0.0 + - -0.1030918521 + - - 0.0 + - 0.0 + - -1.2599815853 + - - 0.9409077998 + - 0.0 + - 1.7316312006 + - - -0.9409077998 + - 1.805e-07 + - 1.7316312006 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index ba53615985..9544857221 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.66057925217538 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1872042064 + - -0.5892222772 + - 0.0 + - - 1.2187839119 + - 0.0225855867 + - 0.0 + - - 5.331e-07 + - 0.8363610345 + - 0.0 + - - -1.2188047289 + - 0.0226210074 + - 0.0 + - - -2.1871918639 + - -0.5892391174 + - 0.0 + - - 1.68374e-05 + - 1.4799133529 + - -0.8807529167 + - - 1.68374e-05 + - 1.4799133529 + - 0.8807529167 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index 5557efcefd..58a14f3654 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.7158818121878 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3388410666 + - 0.0 + - 0.9799468426 + - - 1.1765606731 + - 0.0 + - 0.302415749 + - - 1.2082537354 + - 0.0 + - -1.0780435511 + - - 0.0 + - 0.0 + - -1.7601344244 + - - -1.2082537354 + - -1.72e-08 + - -1.0780435511 + - - -1.1765606731 + - -6.45e-08 + - 0.302415749 + - - -2.3388410666 + - 3.75e-08 + - 0.9799468426 + - - 0.0 + - 0.0 + - 1.0254841168 + - - 2.1577895972 + - 0.0 + - -1.5936852714 + - - 0.0 + - 0.0 + - -2.8419816317 + - - -2.1577895972 + - 7.85e-08 + - -1.5936852714 + - - 0.0 + - 0.0 + - 2.105738663 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index 290514271d..17bca867ed 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.20075114790942 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.5777e-05 + - 2.2429e-06 + - 1.25003e-05 + - - -0.2144461387 + - -0.8913654053 + - -0.5856307938 + - - -0.5317227304 + - -0.0523123193 + - 0.9476202669 + - - 1.070011562 + - 0.0622894796 + - 0.1871896801 + - - -0.324057355 + - 0.8813747877 + - -0.5492541546 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 17e2757366..b869f8d2be 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.821783439700741 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1495351868 + - -0.0198500478 + - 3.9787e-06 + - - -0.6592572478 + - 0.0866795386 + - 1.0498e-06 + - - 1.5171529942 + - -0.5205443126 + - 0.8917568973 + - - 1.5170887799 + - -0.5212561638 + - -0.891374127 + - - 1.5172108505 + - 1.0043411913 + - -0.0004283536 + - - -0.9005477806 + - -1.2303130457 + - 4.914e-06 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 241214c9d6..859f6b4735 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.7696214315151 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.61274e-05 + - 1.82073e-05 + - -0.1484052646 + - - 0.344760323 + - -0.9545212294 + - 0.2967708666 + - - -0.9991067171 + - 0.1787229703 + - 0.2968440109 + - - 0.6544431582 + - 0.7756890156 + - 0.2968167098 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index 6fb29c4ad6..7c27710a86 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.41409963935892 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5841160363 + - -0.0289243928 + - 0.0 + - - -0.6643464052 + - 0.1546970861 + - -1.5e-09 + - - 1.2439644037 + - 0.8372937182 + - 0.0 + - - 1.0640097685 + - -1.0110226802 + - 0.0 + - - -1.1622455536 + - -0.7356042841 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 5c2ff00605..97c82b79a1 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.36502369485362 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6645920876 + - -0.0203784853 + - 8.151e-07 + - - -0.7468365293 + - 0.1223609799 + - 1.2417e-06 + - - 1.0241890919 + - -0.5439739355 + - 0.8902419114 + - - 1.0839109172 + - 0.9834889437 + - -0.0002060557 + - - 1.0241493608 + - -0.5443176426 + - -0.8900523883 + - - -1.1451096614 + - -0.7518142932 + - 1.7079e-06 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index 60d1363b51..240d11c2bc 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.304039507881292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5455214909 + - -2.676e-06 + - 1.9934e-06 + - - 0.7952412615 + - 1.7818e-05 + - -1.35605e-05 + - - -1.0295882052 + - -0.6658617435 + - -0.7748761538 + - - -1.0297854046 + - 1.0040287138 + - -0.1890695115 + - - -1.0294275369 + - -0.3382934586 + - 0.9640421892 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index f9580291c4..f0c8523df9 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.9630194369584455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5739933176 + - -1.14398e-05 + - -0.0133677092 + - - 0.7894550931 + - -5.3756e-06 + - -0.0072625702 + - - -1.0010866888 + - -0.9074666013 + - -0.4563258459 + - - -0.8695627643 + - 0.0004269137 + - 1.0516133539 + - - -1.0010313862 + - 0.9071513312 + - -0.4569806914 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 176b946ea4..53cce0235d 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.019554045570154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1413370088 + - -0.6400672172 + - 0.0960228834 + - - 1.2380748635 + - 0.055083936 + - -0.033961046 + - - 0.0602528856 + - 0.9333095461 + - -0.2072852861 + - - -1.0790580166 + - 0.4369205845 + - 0.4324915834 + - - -1.5475586055 + - -0.775530866 + - -0.1353451042 + - - -0.103088903 + - 1.0677524197 + - -1.2834884811 + - - 0.2855879996 + - 1.9041570529 + - 0.2311440801 + - - -1.7913165425 + - -0.6409077683 + - -1.1946662047 + - - -2.4464086661 + - -1.0496069554 + - 0.4095966877 + - - -0.8062836787 + - -1.5734646015 + - -0.0351303157 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index b39717e600..47be618f6c 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.08279794003832 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6349415293 + - -1.8e-08 + - -2.7967e-05 + - - -0.7519099532 + - 2.68e-08 + - -2.6113e-06 + - - 0.9858792446 + - 0.8932867424 + - -0.5153967786 + - - 0.9857823266 + - -0.0001216023 + - 1.0311953487 + - - 0.9858788317 + - -0.8931652728 + - -0.5156072669 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index ddb5438e92..218540ea87 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.4571656150098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3547645253 + - -0.4009203287 + - 6.524e-07 + - - 0.4736214814 + - 0.732551372 + - -1.34076e-05 + - - -0.8267921295 + - 0.4324993797 + - 1.91618e-05 + - - -1.2841556715 + - -0.6744123649 + - -1.17146e-05 + - - 1.1859780554 + - -1.0105552233 + - -0.8855957171 + - - 2.3596371086 + - 0.0083987989 + - -0.0014519134 + - - 1.187938398 + - -1.0089458236 + - 0.8870866614 + - - -1.417114416 + - 1.3565158858 + - 4.30619e-05 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index 58f6ba2fff..e3ddc8594b 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.135016938626414 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1205607674 + - -0.2235110839 + - -0.0217779293 + - - -0.0232868127 + - 0.6058374045 + - 0.0196519981 + - - -1.1528679801 + - -0.2709957902 + - 0.1015696084 + - - 1.9653913881 + - 0.4643050459 + - -0.0251862182 + - - 1.135238238 + - -0.8357771916 + - -0.9265516916 + - - 1.1680016381 + - -0.8640358105 + - 0.8603009227 + - - -1.5827575261 + - -0.1021584549 + - -0.7476682889 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index d0582c8f56..e33bdee031 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {5,S} 8 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.057936472881746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4466473529 + - -1.2377706363 + - -1.39574e-05 + - - -0.6097063702 + - -0.0466539593 + - -5.2292e-06 + - - -1.6257953575 + - 0.5789865278 + - 2.81526e-05 + - - 0.5246649707 + - 0.7534088251 + - -4.50397e-05 + - - 1.7479816107 + - 0.0038467002 + - 2.68093e-05 + - - 1.8245118474 + - -0.6135248515 + - 0.8919082928 + - - 1.8243230876 + - -0.6140388883 + - -0.8915100734 + - - 2.5134419091 + - 0.7740635207 + - -0.0002757142 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index 7c120bcdd1..9dc3c7f297 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.111409125376257 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6293830052 + - -0.1346781787 + - -2.41209e-05 + - - 0.3531812208 + - 0.5101402571 + - 2.57007e-05 + - - -0.6715390557 + - -0.434849917 + - 4.09795e-05 + - - -1.7177774441 + - 0.0801356292 + - -3.6362e-05 + - - 2.1723924159 + - 0.172073947 + - -0.8916942377 + - - 1.4957708752 + - -1.2158351894 + - 0.0009376955 + - - 2.1730818543 + - 0.1735726436 + - 0.890699702 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index f2e87f08b8..0a54b665b2 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.33623392194527 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9770280044 + - -0.7223124014 + - -0.135842628 + - - 1.3221841472 + - 0.6026636666 + - 0.2332228384 + - - -0.1048992495 + - 0.7068244277 + - -0.2611389129 + - - -0.8835961218 + - -0.2932904222 + - 0.3627583518 + - - -2.2214482476 + - -0.2701841236 + - -0.0703724933 + - - 1.4220562935 + - -1.5571157445 + - 0.2902567689 + - - 2.0022058141 + - -0.8547986892 + - -1.2200519199 + - - 3.0027355027 + - -0.7714882656 + - 0.2309634533 + - - 1.3235242468 + - 0.735236268 + - 1.3180446639 + - - 1.888719434 + - 1.4364567078 + - -0.1896169141 + - - -0.5223130513 + - 1.6976312393 + - -0.0339989316 + - - -0.1401750859 + - 0.5754331193 + - -1.3535020961 + - - -2.7524677206 + - -1.0612556925 + - 0.4548720994 + - - -2.2942364801 + - -0.4469795678 + - -1.1505736161 + - - -2.6984679053 + - 0.6912545866 + - 0.1563268528 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 003b70ca8c..470cc23f3b 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.86874419072983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.3476e-06 + - -5.65681e-05 + - 0.0 + - - -0.9473546937 + - -0.5139237509 + - 0.0 + - - 0.0283042205 + - 1.0771798891 + - 0.0 + - - 0.9190645586 + - -0.5629167295 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index 9f0af5b7d0..3fdea90c89 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.92050224113377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6104612109 + - -0.0161605303 + - 5.107e-07 + - - -0.8121890396 + - 0.1433369302 + - 1.784e-06 + - - 1.0717145299 + - -0.5431806777 + - -0.8821161383 + - - 1.09692835 + - 0.9750323992 + - -0.0001563646 + - - 1.0717607294 + - -0.5429216648 + - 0.8822517629 + - - -1.2178475973 + - -0.795325386 + - 5.1877e-06 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index ec40827b71..3c401fa2e4 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.951531358347694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6258391663 + - -0.0124440418 + - 4.88052e-05 + - - -0.7988418585 + - 0.1529064409 + - 2.10664e-05 + - - 0.961010315 + - -0.5817892712 + - -0.8778619313 + - - 1.1257181275 + - 0.9548124857 + - 0.0018531399 + - - 0.9610689062 + - -0.5853557602 + - 0.8755690194 + - - -1.2109393369 + - -0.7833482894 + - -5.237e-07 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 32111da7a1..85f67a9937 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.461839363148666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7060102127 + - -5.297e-07 + - 0.0177552676 + - - 0.7482210375 + - -2.947e-07 + - -0.1211063759 + - - -1.115235154 + - 0.8767778765 + - -0.4838896748 + - - -1.0714174799 + - -6.5448e-05 + - 1.0513726399 + - - -1.1152498236 + - -0.8767056043 + - -0.48400599 + - - 1.1502074588 + - 0.8121580617 + - 0.3288693399 + - - 1.1502090122 + - -0.8121596449 + - 0.3288667109 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index 9daa92f604..90252abb9c 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.095361879991128 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2149825493 + - -3.9001e-06 + - 0.0449957477 + - - -0.7527550034 + - -2.36449e-05 + - -0.3649498427 + - - 0.0530635726 + - -1.1870921926 + - 0.163846212 + - - 1.5202612844 + - -0.7754637341 + - -0.0312441694 + - - 1.5202789812 + - 0.7754584979 + - -0.0311073733 + - - 0.0530408466 + - 1.1871116832 + - 0.1637390951 + - - -2.7359206986 + - 0.8819808428 + - -0.3323101927 + - - -2.3039652764 + - -0.0002606481 + - 1.1348041564 + - - -2.7360771213 + - -0.8817108425 + - -0.3327405775 + - - -0.6853160276 + - -7.36855e-05 + - -1.4605041046 + - - -0.1698031068 + - -1.3103085757 + - 1.2292419689 + - - -0.1962120258 + - -2.1275470851 + - -0.3302936617 + - - 2.1652474348 + - -1.1882483998 + - 0.7443990878 + - - 1.894687396 + - -1.1534533076 + - -0.9839240586 + - - 1.8949716323 + - 1.1536191647 + - -0.9836119547 + - - 2.1650781632 + - 1.1880731941 + - 0.7447823098 + - - -0.1699571138 + - 1.3105334246 + - 1.2290819417 + - - -0.1961760486 + - 2.1274756617 + - -0.3306029314 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index 3b0b45ca23..beef08debf 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -107.50537381097175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5047153108 + - - -1.1015957955 + - 1.7e-09 + - -0.2907624355 + - - 1.1015957955 + - -1.7e-09 + - -0.2907624355 + - - 0.0 + - -0.9112486746 + - 1.1027159012 + - - 2.44e-08 + - 0.9112486746 + - 1.1027159012 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 265784b975..be5d3f4f8a 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 92.77515184421608 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1001940936 + - - -0.9992055561 + - -0.0 + - -0.3005822808 + - - 0.9992055561 + - 0.0 + - -0.3005822808 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index d58ea427f6..9ef31fb0b1 100644 --- a/input/reference_sets/main/Methyleneamidogen anion.yml +++ b/input/reference_sets/main/Methyleneamidogen anion.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.21714014782866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4878159788 + - - 0.0 + - 0.0 + - -0.749273603 + - - 0.9273314686 + - -0.0 + - 1.1590086897 + - - -0.9273314686 + - 0.0 + - 1.1590086897 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index 78ac5e85db..fa76c02a7a 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.57165387946283 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5007246046 + - - 0.0 + - 0.0 + - -0.7349428539 + - - 0.937474576 + - -0.0 + - 1.0701264898 + - - -0.937474576 + - 0.0 + - 1.0701264898 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 53691a5066..5cc26ee19a 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.12612577820252 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1600067534 + - - 0.0 + - 0.0 + - -0.9600405206 + isotopes: + - 12 + - 1 + symbols: + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index 4360e1f889..4ab335146f 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 260.76806176332633 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.53306e-05 + - -8.41919e-05 + - 0.0 + - - 0.0764720219 + - 1.0875135388 + - 0.0 + - - -0.9805217919 + - -0.4773506151 + - 0.0 + - - 0.9041417539 + - -0.6096577721 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index 3f9f2032c2..cdc7d44525 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.843553058821396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0390685402 + - -0.2189543143 + - -3.66e-08 + - - -0.0628510854 + - 0.6097213119 + - 3.653e-07 + - - -1.2237163405 + - -0.2781719131 + - -4.49e-08 + - - 1.0573787121 + - -0.8747058337 + - -0.8876988219 + - - 1.9433531315 + - 0.4107253025 + - -1.48787e-05 + - - 1.0573963223 + - -0.8746887729 + - 0.8877113565 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index 32297034f3..09e88720f6 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.94325464066095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0856953681 + - -0.1816616203 + - -1.2881e-06 + - - -0.1589513623 + - 0.5428342703 + - 2.3287e-06 + - - -1.1728922502 + - -0.2788524566 + - 3.761e-07 + - - 1.1370956855 + - -0.797653417 + - 0.8950223507 + - - 1.1367337814 + - -0.7982449144 + - -0.8946345983 + - - 1.8667472251 + - 0.5740135436 + - -0.0004016624 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 1a2b9dfbd9..0de305fa8d 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.730183607765975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7666426522 + - -0.2953445567 + - 0.1777647395 + - - -0.507583215 + - 0.1612890448 + - -0.5078972492 + - - 1.077027075 + - -0.526423158 + - 0.0559445519 + - - 0.3782604217 + - 1.1430786963 + - 0.1534994037 + - - -1.6055048746 + - -0.3710270178 + - 1.2533252076 + - - -2.5757531525 + - 0.4154375044 + - -0.0071465466 + - - -2.0819716418 + - -1.2717526136 + - -0.189265783 + - - -0.5692535249 + - 0.2384086667 + - -1.5874799894 + - - 0.8736348352 + - 1.888747336 + - -0.4536141587 + - - 0.1022078324 + - 1.4688175462 + - 1.1488670766 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index 10932b4627..417e2e2a1b 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.85916286388462 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0890928764 + - 0.6135054243 + - -0.0 + - - -6.7373e-06 + - 5.03678e-05 + - 0.0 + - - -1.0759605852 + - 0.6362404292 + - 0.0 + - - -0.0131263961 + - -1.2497899252 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index 3dd5504100..25414850e4 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,S} {3,D} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.71747536125163 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.107212639 + - 0.5659242938 + - 0.0 + - - -0.1428426874 + - -0.0354833901 + - 2.3e-09 + - - -0.1434020989 + - -1.2397422511 + - 0.0 + - - -1.053236686 + - 0.728858492 + - 0.0 + - - 1.7153079783 + - -0.1919405469 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index a3b5317143..40d97febdb 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u1 p1 c0 {2,D} 2 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.16072276931284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6088353476 + - - 0.0 + - 0.0 + - -0.5327309291 + isotopes: + - 14 + - 16 + symbols: + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index 404fcb3f1f..602e73550b 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u1 p0 c0 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 106.91544659885882 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6239793759 + - - 0.0 + - 0.0 + - -0.5348394651 + isotopes: + - 12 + - 14 + symbols: + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 07de3773ba..62d2397c8d 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.75212928912606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4576080186 + - - -1.0613247735 + - -0.0 + - -0.2002035081 + - - 1.0613247735 + - 0.0 + - -0.2002035081 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index faa5ddaa56..87000f5129 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.83416877160872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2764982757 + - -1.075791438 + - -9.8422e-05 + - - 1.714140828 + - 1.956e-07 + - 3.19e-08 + - - 2.2765034941 + - 1.0757894262 + - 9.82568e-05 + - - 0.2372647081 + - 1.639e-07 + - 1.661e-07 + - - -0.4254927241 + - -1.2135004228 + - 3.62723e-05 + - - -1.8110158333 + - -1.2050692206 + - 4.01447e-05 + - - -2.5006827991 + - 9.928e-07 + - -5.84e-08 + - - -1.8110156675 + - 1.2050703363 + - -4.01617e-05 + - - -0.4254922512 + - 1.2135010756 + - -3.60738e-05 + - - 0.141833995 + - -2.1319050234 + - 6.27994e-05 + - - -2.3525440023 + - -2.1412599478 + - 7.39624e-05 + - - -3.5829800057 + - 1.541e-07 + - -2.775e-07 + - - -2.3525439976 + - 2.141260652 + - -7.43196e-05 + - - 0.1418414585 + - 2.1319013381 + - -6.28015e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index 75901986f0..5e2c2c61b7 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.599018633572411 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3206131058 + - - -1.0919743092 + - -0.0 + - -0.1402682338 + - - 1.0919743092 + - 0.0 + - -0.1402682338 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 0ba29e01cf..5580056c38 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.541312930761897 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.317777914 + - 0.0003044586 + - -0.0034605072 + - - 0.1722086368 + - 6.233e-07 + - -0.0089350052 + - - 0.7273020422 + - 1.0779285406 + - 0.0023153957 + - - 0.7266853402 + - -1.0782487517 + - 0.0023148665 + - - -1.6542726228 + - -0.9025252683 + - -0.4994101619 + - - -1.6224110331 + - -0.0025367472 + - 1.040362711 + - - -1.6540083768 + - 0.9057925898 + - -0.494686567 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index 74c2bd070a..a502d20b0f 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p0 c+1 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 230.62950756950335 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.3e-09 + - -1.1113887148 + - - 0.0 + - -1.44e-08 + - 2.2e-09 + - - 0.0 + - 6.3e-09 + - 1.1113887129 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index e37b1bf9f9..7d7525594c 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.72748424380528 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6562271065 + - -1.0171246451 + - 0.0 + - - -0.065232113 + - -0.0001122266 + - 0.0 + - - 0.6560025679 + - 1.0173052856 + - -0.0 + - - -1.2551515756 + - -8.24422e-05 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index 32f179312d..f0c2a6cf1b 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.907834433364846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0511932749 + - -0.0615396122 + - -0.0 + - - -0.8002697321 + - 0.5268089954 + - 0.0 + - - -1.5335496935 + - -0.330186195 + - -0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index 11bc17d4da..68905e3f92 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.201377872043373 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5576985092 + - 0.1576390138 + - -0.0 + - - -0.619966207 + - -0.0410015939 + - -0.0 + - - 1.0558400917 + - -0.7754603451 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index e2e183d74c..fb9cd13b68 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p1 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.33005446848302 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1621894841 + - -0.5191791209 + - -0.0 + - - -1.0470027353 + - 0.254871325 + - 0.0 + - - 1.0750223891 + - 0.0700300092 + - -0.0 + - - 0.911169158 + - 1.0350431734 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index db2663ed61..d5bc927262 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p0 c+1 {1,D} {3,D} 3 N u0 p2 c-1 {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.17261092431384 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -3.74502e-05 + - 1.1902010872 + - - -0.0 + - 7.27488e-05 + - 0.0753845873 + - - 0.0 + - -3.08862e-05 + - -1.1073874651 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index e0e00a03f4..2e89a95fc5 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.294113632259354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5385433221 + - -0.0260916563 + - -4.0e-10 + - - 0.7309499368 + - 0.0064543392 + - 8.0e-10 + - - -1.0388981146 + - 0.0655034401 + - -0.87583556 + - - -1.0388981146 + - 0.0655034401 + - 0.87583556 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index 192ca65cf1..f55c3cd786 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.958934256869525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2470305305 + - -1.3433e-06 + - -3.0e-10 + - - -0.5837965152 + - -1.23e-08 + - 0.0 + - - -1.0695559014 + - 1.0807150106 + - -1.4e-09 + - - -1.0695620252 + - -1.0807121452 + - -1.4e-09 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index e6bf0fd2d7..4d9443a112 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 S u0 p2 c0 {6,S} {8,S} 8 S u0 p2 c0 {1,S} {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.837734139435323 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1860568416 + - -0.8086952063 + - 0.5019390409 + - - 2.1201115103 + - 0.9761449149 + - -0.5019473414 + - - 0.8086596935 + - 2.1859886896 + - 0.5020162627 + - - -0.976105749 + - 2.1200602739 + - -0.5020078637 + - - -2.1860568416 + - 0.8086952063 + - 0.5019390409 + - - -2.1201115103 + - -0.9761449149 + - -0.5019473414 + - - -0.8086596935 + - -2.1859886896 + - 0.5020162627 + - - 0.976105749 + - -2.1200602739 + - -0.5020078637 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index c5353df33d..e3aee9478c 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.913515167104435 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3440798952 + - 0.0 + - 1.7018265093 + - - 0.6924921461 + - 0.0 + - 0.5303488013 + - - 1.392998352 + - 0.0 + - -0.6571908725 + - - 0.6933054141 + - 0.0 + - -1.85652283 + - - -0.6933054141 + - -5.15e-08 + - -1.85652283 + - - -1.392998352 + - -3.87e-08 + - -0.6571908725 + - - -0.6924921461 + - 4.63e-08 + - 0.5303488013 + - - -1.3440798952 + - 4.48e-08 + - 1.7018265093 + - - 2.4741830628 + - 0.0 + - -0.625387434 + - - 1.2376538959 + - 0.0 + - -2.7908341616 + - - -1.2376538959 + - -1.812e-07 + - -2.7908341616 + - - -2.4741830628 + - -6.81e-08 + - -0.625387434 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index 043e1e1981..b423d29171 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.630466794992532 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0004859948 + - -1.0658690108 + - 0.0027792537 + - - -1.0338772476 + - -0.0620029019 + - -0.0014942308 + - - -0.0005547527 + - 1.0736363428 + - 0.0014489655 + - - 1.0338721637 + - -0.0609971266 + - -0.0014801832 + - - -1.6584435537 + - -0.1325182408 + - -0.8943591494 + - - -1.6658328674 + - -0.1322079221 + - 0.8860720344 + - - -0.0008644458 + - 1.6978699836 + - 0.8914432737 + - - -0.0008557611 + - 1.704645895 + - -0.8837335061 + - - 1.6658835591 + - -0.1305873447 + - 0.8860948118 + - - 1.6585187734 + - -0.1309048625 + - -0.8943367171 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index be0116b098..a9493f2ea3 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.765846192926082 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.730794103 + - -0.3731647794 + - -3.3909e-05 + - - 4.6298e-06 + - 0.8477473981 + - 2.4399e-06 + - - -0.7308422162 + - -0.3731304686 + - 1.41581e-05 + - - 1.263924835 + - -0.5909209254 + - 0.9186874998 + - - 1.2638641407 + - -0.590902418 + - -0.9187949608 + - - -1.263922741 + - -0.5908615684 + - 0.9187706675 + - - -1.2639829419 + - -0.590843101 + - -0.9187117593 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index 205784f3fe..1b25731f83 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.23381299845892 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2556806851 + - -0.1315074788 + - 0.0 + - - -0.0226417922 + - 0.036177769 + - 0.0 + - - -1.1892079766 + - 0.0081051622 + - 0.0 + - - 2.1154304553 + - 0.5071369609 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index b7f5897b57..79408f9612 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c+1 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 197.6061104243375 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.4905e-06 + - 0.0 + - 0.5137366825 + - - 3.5531e-06 + - 0.0 + - -0.5866090001 + - - 2.85186e-05 + - 0.0 + - 1.6104519057 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 585e8328e3..1165009839 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.5332522916619 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.7996e-06 + - 5.84926e-05 + - -0.0755541902 + - - -0.0355211666 + - -0.9398575064 + - 0.2013856593 + - - 0.831957985 + - 0.4389616179 + - 0.2015288096 + - - -0.7964832154 + - 0.5004279478 + - 0.201519053 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index f2fcc14eb2..e69be6d01e 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.985631971127922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0874693878 + - -0.0 + - 0.2642897805 + - - 0.0 + - 0.0 + - -0.5946520242 + - - -1.0874693878 + - 0.0 + - 0.2642897805 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index a8eb5d0c12..3889f09f2e 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p1 c+1 {1,S} {3,D} 3 O u0 p2 c0 {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.43955451676729 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0616830383 + - 0.0 + - 0.2136329769 + - - 0.0 + - 0.0 + - -0.4272659099 + - - -1.0616830383 + - -0.0 + - 0.2136329769 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index 0593871bf5..23616588ee 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.9949985483571215 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4964319122 + - -0.3121305488 + - -0.1228842213 + - - 0.480942692 + - 0.6497705395 + - 0.0275530788 + - - -1.0289555855 + - -0.1253069115 + - -0.0019372012 + - - 1.6732481184 + - -0.5709024304 + - 0.7955815606 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 9fd9723f9d..7f972a7f43 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p1 c0 {1,S} {3,D} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.8949953727517581 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2773363026 + - -0.4680932102 + - 6.041e-07 + - - 0.5288525832 + - 0.7284056088 + - -3.543e-07 + - - -0.8214186071 + - 0.540525219 + - 1.02e-07 + - - -1.1587553327 + - -0.5895700895 + - 1.836e-07 + - - 0.5704618252 + - -1.1496150053 + - -4.1811e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 45770f29fe..bf5b97dbe9 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.03569065868317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1695986437 + - -0.7496438262 + - 0.0 + - - 1.1917768719 + - 0.6456804425 + - 0.0 + - - 9.59072e-05 + - 1.3622731018 + - 0.0 + - - -1.1916771449 + - 0.6458410593 + - 0.0 + - - -1.1697120074 + - -0.7494863042 + - 0.0 + - - -0.0001077826 + - -1.541252139 + - 0.0 + - - 2.1441656327 + - -1.2451496913 + - 0.0 + - - 2.1410308434 + - 1.1804103277 + - 0.0 + - - 0.0001645544 + - 2.4484165875 + - 0.0 + - - -2.1408576676 + - 1.1806962417 + - 0.0 + - - -2.1443502904 + - -1.244847471 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 3f49acc9d2..75c3ba021d 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.539999267429115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8462532073 + - 0.0291754429 + - 6.701e-07 + - - 1.1240013283 + - 1.2124123142 + - -8.27e-08 + - - -0.26341338 + - 1.1912114243 + - -8.763e-07 + - - -0.9321934797 + - -0.0257161683 + - -6.145e-07 + - - -0.2182050337 + - -1.2170505364 + - -4.613e-07 + - - 1.1659317156 + - -1.1821886083 + - 1.545e-07 + - - -2.2953762749 + - -0.1109780771 + - -7.582e-07 + - - 2.9277263605 + - 0.049120721 + - 1.661e-06 + - - 1.6403008579 + - 2.1638362307 + - -1.31e-07 + - - -0.8264592181 + - 2.1182583533 + - -2.1885e-06 + - - -0.7608159304 + - -2.1528654961 + - -4.88e-08 + - - 1.7195227968 + - -2.1124544816 + - 8.433e-07 + - - -2.6715108139 + - 0.7748660786 + - 1.31908e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index 6195a6c0bf..49bd25fb84 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.649894064874477 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8199082435 + - 3.3014e-06 + - 0.0 + - - 1.0942295132 + - 1.1930062922 + - 0.0 + - - -0.2862860716 + - 1.2056686253 + - 0.0 + - - -1.0713479953 + - -1.2124e-06 + - 0.0 + - - -0.2862788624 + - -1.2056675295 + - 0.0 + - - 1.0942360746 + - -1.1930053337 + - 0.0 + - - -2.3362615933 + - -4.0007e-06 + - 0.0 + - - 2.9035806607 + - 6.3978e-06 + - 0.0 + - - 1.629284426 + - 2.1402567066 + - 0.0 + - - -0.8294225548 + - 2.145642044 + - 0.0 + - - -0.8294107019 + - -2.1456442555 + - 0.0 + - - 1.6292955038 + - -2.1402537477 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 0aa2c505e5..681e696bba 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -14,6 +14,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.29338970637959 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7718368497 + - 4.0376e-06 + - 0.0 + - - 1.0795044982 + - 1.220280654 + - 0.0 + - - -0.2877451221 + - 1.2360571833 + - 0.0 + - - -1.042475229 + - -2.4254e-06 + - 0.0 + - - -0.2877374994 + - -1.2360575654 + - 0.0 + - - 1.0795119326 + - -1.2202781871 + - 0.0 + - - -2.2869004498 + - -3.5758e-06 + - 0.0 + - - 2.8540327634 + - 7.025e-06 + - 0.0 + - - 1.6367741768 + - 2.1481176374 + - 0.0 + - - -0.8548899455 + - 2.1573820474 + - 0.0 + - - -0.8548741778 + - -2.1573884249 + - 0.0 + - - 1.6367882016 + - -2.148111861 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index c8e6a3beed..7a6d815818 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -13,6 +13,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 85.34343038299507 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2201485883 + - -0.7674131287 + - 0.0 + - - 1.2069825322 + - 0.6277344084 + - 0.0 + - - 2.4599e-06 + - 1.3152130691 + - 0.0 + - - -1.2069753175 + - 0.627744368 + - 0.0 + - - -1.2201563678 + - -0.7674063133 + - 0.0 + - - -3.4533e-06 + - -1.3870276701 + - 0.0 + - - 2.1517302444 + - -1.3183674021 + - 0.0 + - - 2.1427253604 + - 1.1730684367 + - 0.0 + - - 1.02157e-05 + - 2.3975111162 + - 0.0 + - - -2.1427154102 + - 1.1730767238 + - 0.0 + - - -2.1517410611 + - -1.3183572751 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 8167d9dc24..9f88760112 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.679094356687116 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2435911071 + - 0.2647401477 + - 0.0357037926 + - - 1.345359762 + - 1.3217762898 + - -0.0450160732 + - - -0.0166634151 + - 1.0797690414 + - -0.0939107338 + - - -0.5103139181 + - -0.2247692826 + - -0.0575872232 + - - 0.4016955426 + - -1.2758981961 + - 0.011314102 + - - 1.7670826249 + - -1.0364782868 + - 0.0614511684 + - - -1.9527348908 + - -0.5299531981 + - -0.0909183406 + - - -2.9457849833 + - 0.3288396779 + - 0.1049750033 + - - 3.3081393121 + - 0.4571461985 + - 0.0713187652 + - - 1.7111072901 + - 2.3402573558 + - -0.0771169898 + - - -0.7024530704 + - 1.9132807784 + - -0.1742647597 + - - 0.0314397725 + - -2.2944408091 + - 0.0310480451 + - - 2.4581995397 + - -1.8675480527 + - 0.1186326295 + - - -2.1964778736 + - -1.5711854369 + - -0.2809881594 + - - -3.9762137711 + - 0.0036166889 + - 0.0613220399 + - - -2.772179766 + - 1.3750076693 + - 0.3239317675 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 60fcaed37e..7826955955 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 275.80060401537264 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2684697547 + - -0.8166405487 + - 0.0 + - - 1.2082938953 + - 0.606806686 + - 0.0 + - - 0.0001246194 + - 1.2879981232 + - 0.0 + - - -1.2081411516 + - 0.6069423087 + - 0.0 + - - -1.2686712384 + - -0.81638491 + - 0.0 + - - -0.0001098223 + - -1.1703545972 + - 0.0 + - - 2.1768127853 + - -1.4000517554 + - 0.0 + - - 2.1619751194 + - 1.1202038169 + - 0.0 + - - 0.0002225586 + - 2.3687399523 + - 0.0 + - - -2.1616843109 + - 1.1205574735 + - 0.0 + - - -2.1771224937 + - -1.3996518591 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 66709c711e..5092878fd4 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.36467359585685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4942050495 + - - 0.0 + - 0.0 + - 1.6669154048 + - - -1.4438618007 + - 0.0 + - -0.4794285066 + - - 1.4438618007 + - -0.0 + - -0.4794285066 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 8882e76d85..de6d0a9d1b 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.882098568693523 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3721363542 + - -0.0603466099 + - 0.3174299591 + - - 0.7984966823 + - 1.1727280501 + - -0.2078613218 + - - -0.6554668686 + - 1.2856223671 + - 0.2285603277 + - - -1.4468333625 + - 0.0636276609 + - -0.2330456058 + - - -0.7663448384 + - -1.2231107551 + - 0.2285739461 + - - 0.6924904132 + - -1.23828141 + - -0.207683072 + - - 2.3605875228 + - -0.1035411985 + - 0.1085573812 + - - 0.8411298902 + - 1.2078259287 + - -1.3109162502 + - - 1.3775086413 + - 2.0166898708 + - 0.170490739 + - - -1.0932905404 + - 2.2019161092 + - -0.173542206 + - - -0.6877297478 + - 1.3542822826 + - 1.3196013811 + - - -2.4738868201 + - 0.1087496199 + - 0.1350987771 + - - -1.5024321934 + - 0.0659837296 + - -1.3277727798 + - - -1.2831117175 + - -2.097291275 + - -0.1739058381 + - - -0.8045017533 + - -1.2884907792 + - 1.3196353202 + - - 1.1946787054 + - -2.1301251586 + - 0.1702560875 + - - 0.7320413778 + - -1.2770883386 + - -1.3107779708 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 4b89705f2e..093a18e3dd 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 134.500036825749 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1177392816 + - -1.0483e-06 + - -2.2934e-06 + - - -0.199783668 + - 4.4488e-06 + - 1.24399e-05 + - - -1.4788909668 + - -1.9305e-06 + - -6.9973e-06 + - - 1.6828114961 + - 0.9265745886 + - -9.4479e-06 + - - 1.6828006233 + - -0.9265834084 + - -9.4473e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index 9da0896e96..bbb0dc9def 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.07177490058621 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9644557292 + - -0.0384235024 + - 0.0671663318 + - - 0.6749844989 + - 0.749891151 + - -0.0848309602 + - - -0.5565885461 + - -0.1359338916 + - -0.0163146257 + - - -1.7416457959 + - 0.5329742181 + - 0.0610308391 + - - -0.5042447363 + - -1.348299226 + - -0.0350028593 + - - 2.0385056165 + - -0.8057370878 + - -0.7011143165 + - - 1.9993630263 + - -0.541462946 + - 1.0326220347 + - - 2.8279416827 + - 0.621898307 + - -0.011703781 + - - 0.6506003054 + - 1.2696303281 + - -1.0473462615 + - - 0.5934389986 + - 1.5237940964 + - 0.6831373403 + - - -2.5932785743 + - -0.000450296 + - 0.0561854682 + - - -1.7882026854 + - 1.5346993378 + - 0.0449020413 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index 52f8b79fc2..7412167a63 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.291136885092516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2652093736 + - -0.25990258 + - -1.2614e-06 + - - -4.56e-08 + - 0.5889218925 + - 1.7768e-06 + - - -1.2652095286 + - -0.2599025422 + - 2.2054e-06 + - - 1.3012448782 + - -0.905062343 + - -0.8804812609 + - - 1.3017518112 + - -0.9043183512 + - 0.8810018816 + - - 2.1648078083 + - 0.3567751882 + - -0.0005207417 + - - 1.28764e-05 + - 1.2452561852 + - 0.8741521712 + - - -1.25767e-05 + - 1.2452548352 + - -0.874149832 + - - -2.1648083322 + - 0.3567747579 + - 0.0003108347 + - - -1.3016404213 + - -0.9044541357 + - -0.880906314 + - - -1.30135484 + - -0.904926758 + - 0.8805769368 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 35db9a7eb9..fed3b13d21 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.859705672063048 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2278543457 + - -0.1619407523 + - 1.058e-07 + - - -0.1350853073 + - 0.4559337079 + - 3.5498e-06 + - - -1.2727201371 + - -0.2219535597 + - -8.55e-08 + - - 1.1673312239 + - -1.2504053852 + - 0.0001124321 + - - 1.7986439299 + - 0.1511969531 + - 0.8768777776 + - - 1.7985494706 + - 0.1510174079 + - -0.8770042802 + - - -0.1719868635 + - 1.5419980256 + - -1.6858e-06 + - - -2.2310925365 + - 0.2803712323 + - -7.7335e-06 + - - -1.2817386326 + - -1.3064146094 + - 2.0694e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index 49d86bd3fb..a200b4b53d 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.96544064250193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4297034002 + - -0.5019173161 + - 8.8876e-05 + - - 0.5444441521 + - 0.7315177611 + - -0.000142238 + - - -0.9264651535 + - 0.4221309229 + - 0.000159555 + - - -1.3889027516 + - -0.6878619269 + - -0.0001049424 + - - 1.235899333 + - -1.1170125024 + - 0.8778773913 + - - 1.2343637476 + - -1.1184113638 + - -0.8763680537 + - - 2.4824225145 + - -0.2211050314 + - -0.0010307326 + - - 0.7342044634 + - 1.3711453311 + - -0.8694541545 + - - 0.7345701253 + - 1.3717885821 + - 0.8686012043 + - - -1.5963325633 + - 1.3061021924 + - 0.0005767267 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 308cb35aef..11f2fe9696 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.57083370469451 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2186561476 + - -0.2407013277 + - -0.0219834402 + - - -0.0808877942 + - 0.5556121723 + - 0.0289893259 + - - -1.2948405409 + - -0.2960900622 + - -0.0177463317 + - - 1.2736423548 + - -0.9437474168 + - 0.8110886219 + - - 2.0887834528 + - 0.4137587118 + - 0.0335827057 + - - 1.2860678749 + - -0.8152402605 + - -0.9469523674 + - - -0.0926997223 + - 1.1684122873 + - 0.9428211843 + - - -0.1066526894 + - 1.2832022295 + - -0.790469834 + - - -2.2730328932 + - 0.1381198242 + - -0.165895121 + - - -1.2336752529 + - -1.3574300702 + - 0.1802674863 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index 58ba899d29..d097484bf5 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.9863282163992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.5002201455 + - 0.1003313123 + - 0.1475479502 + - - -0.1504987253 + - -0.0438156871 + - -0.4892430884 + - - 1.0350521114 + - 0.6151621044 + - 0.056391241 + - - 0.8219103564 + - -0.7822238632 + - 0.2477708775 + - - -1.3950489519 + - 0.3308578026 + - 1.2076805482 + - - -2.0712047229 + - -0.8238459099 + - 0.0501010388 + - - -2.0653948708 + - 0.901123697 + - -0.3322367544 + - - -0.147768052 + - -0.2717738831 + - -1.5523830144 + - - 0.934131946 + - 1.2211765332 + - 0.9512976606 + - - 1.8640023568 + - 0.8701862886 + - -0.5948031156 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 9135cda998..48c4dc4d4b 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.095539193958 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2390901184 + - -1.99869e-05 + - -2.32176e-05 + - - -0.2199611915 + - 0.000155129 + - -8.71927e-05 + - - -1.4176940777 + - -3.14496e-05 + - 1.84037e-05 + - - 1.6236207373 + - -0.0998973759 + - 1.014683267 + - - 1.6243685479 + - 0.9285702197 + - -0.4207388348 + - - 1.6238864414 + - -0.8291434755 + - -0.593443538 + - - -2.4804848217 + - -0.0001515233 + - 5.11454e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index ab02e8a3df..6c6b601943 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 131.29810800530663 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2649463489 + - -0.0271756583 + - -0.0381844928 + - - -5.685e-07 + - 5.843e-07 + - -0.0382338274 + - - -1.2649461524 + - 0.0271771558 + - -0.0381834896 + - - 2.3273888733 + - -0.0491504798 + - -0.0380528324 + - - -2.3273885014 + - 0.0491483979 + - -0.0380533634 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index 97c7f7fc97..4b35f86d4a 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.5479553235366 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1361537965 + - 0.7174562553 + - 0.0 + - - 0.0003060699 + - 1.4105496613 + - 0.0 + - - -1.1358847961 + - 0.7179315491 + - 0.0 + - - -1.1909674507 + - -0.6682425851 + - 0.0 + - - -0.0002404796 + - -1.3763166302 + - 0.0 + - - 1.1906662858 + - -0.6687196832 + - 0.0 + - - 2.0502000583 + - 1.3012369383 + - 0.0 + - - -2.0497836001 + - 1.30189739 + - 0.0 + - - -2.1465315387 + - -1.1749646788 + - 0.0 + - - -0.0004389978 + - -2.4589781091 + - 0.0 + - - 2.1460474534 + - -1.1756926039 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 549543ae29..4bfb59ebfd 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.0356660580653254 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0017147906 + - -1.1642739654 + - -0.3573476634 + - - -1.1531076213 + - -0.4458551112 + - 0.1742967955 + - - -0.7754162686 + - 1.0213633001 + - -0.0582519668 + - - 0.7720828253 + - 1.0239744483 + - -0.0574364526 + - - 1.154661509 + - -0.4423347979 + - 0.1736747629 + - - 0.0033039901 + - -2.1401529827 + - -0.0898239616 + - - -2.067510411 + - -0.738727059 + - -0.3416246049 + - - -1.2947832732 + - -0.6278356743 + - 1.2510706929 + - - -1.1564354375 + - 1.3604821048 + - -1.0207302905 + - - -1.1951650046 + - 1.6704995618 + - 0.7093058137 + - - 1.1887260502 + - 1.6733843031 + - 0.7115847558 + - - 1.1530556331 + - 1.3659017679 + - -1.0189297537 + - - 1.2979492503 + - -0.6246258505 + - 1.2501685631 + - - 2.0695330013 + - -0.731895449 + - -0.3432864046 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index 1db3a021c6..6c5652af10 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.80195184832929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2510995882 + - -0.5849420423 + - 0.615293634 + - - -1.6008678129 + - 0.1771442301 + - -0.5275712629 + - - -0.0920977582 + - 1.0433728393 + - -0.0356958733 + - - 1.0556123182 + - -0.3071103925 + - -0.0784258856 + - - 2.454062102 + - 0.0728393418 + - 0.3374842836 + - - 0.7456175798 + - -1.4231305779 + - -0.4079261137 + - - -3.162747415 + - -1.0750239934 + - 0.2689085046 + - - -2.5120586181 + - 0.0849965092 + - 1.4346090064 + - - -1.5767951107 + - -1.3516824434 + - 0.9934378131 + - - -1.3302271869 + - -0.4904377993 + - -1.3440856246 + - - -2.2604150709 + - 0.950245489 + - -0.9215276864 + - - 2.5582250871 + - 1.141501324 + - 0.5150011238 + - - 3.1461382169 + - -0.2442511775 + - -0.4417784371 + - - 2.7002614756 + - -0.4718555368 + - 1.249293568 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index f20a5cc0a0..2445e78a26 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.754322633871034 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.579149335 + - -1.2783758372 + - 0.7377414967 + - - 1.3085515858 + - -0.16522502 + - -0.2628029682 + - - 2.5157735138 + - 0.7425783426 + - -0.4573805974 + - - -0.0929849251 + - 0.8681622476 + - 0.2678053042 + - - -1.4507136872 + - -0.1816243206 + - -0.1738231942 + - - -1.3126330663 + - -1.2461173543 + - -0.7204828839 + - - -2.7964757772 + - 0.379158445 + - 0.2110495709 + - - 0.7035686339 + - -1.9127946625 + - 0.8624261808 + - - 2.403956064 + - -1.901311734 + - 0.3841611079 + - - 1.8560743153 + - -0.8630066227 + - 1.708476759 + - - 1.0019150261 + - -0.5966596636 + - -1.2158062323 + - - 2.7981820257 + - 1.2263339893 + - 0.4799468951 + - - 3.3670485728 + - 0.1496917261 + - -0.7955611435 + - - 2.3203268667 + - 1.5178190325 + - -1.1978150301 + - - -3.1808669449 + - -0.2054596586 + - 1.0478727636 + - - -2.7396279871 + - 1.4254832791 + - 0.5049532423 + - - -3.4794630618 + - 0.2591775282 + - -0.6283821864 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index e76a9027b5..8c84e4b367 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -189.1518879828395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.6561611684 + - -0.2229828144 + - 0.4823052784 + - - -1.5085646756 + - -0.0786087477 + - -0.2067522645 + - - -1.205050862 + - -0.7952962463 + - -1.1228001749 + - - -0.6976895414 + - 1.0879481223 + - 0.2923676042 + - - 0.6969210494 + - 1.0861188279 + - -0.3008064336 + - - 1.5087991071 + - -0.0757752145 + - 0.2076107814 + - - 1.2081433192 + - -0.7824598499 + - 1.1323276844 + - - 2.653895893 + - -0.2281242945 + - -0.4838478081 + - - -3.1199509702 + - -0.9814871889 + - 0.0974900642 + - - -1.2348725177 + - 1.9993694918 + - 0.0217621976 + - - -0.6686268359 + - 1.0439131441 + - 1.3806684628 + - - 1.2333925399 + - 2.0000054563 + - -0.0370712296 + - - 0.6680388007 + - 1.0337385993 + - -1.3887164762 + - - 3.1186058925 + - -0.9827317884 + - -0.0925309828 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index b951b87879..b0c287fd11 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.09277968437211 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9549818547 + - -0.208167747 + - -0.0002175346 + - - 1.8702699887 + - 0.1644829008 + - -1.4135e-06 + - - 0.4757201468 + - 0.6037377731 + - 0.0001778478 + - - -0.4757163677 + - -0.6037254251 + - 0.0001778553 + - - -1.8702688121 + - -0.1644793022 + - -1.418e-06 + - - -2.9549878339 + - 0.2081504869 + - -0.000217533 + - - 0.3007934405 + - 1.2244582655 + - -0.8784424184 + - - 0.3009524883 + - 1.224348565 + - 0.878906538 + - - -0.3009464331 + - -1.224336006 + - 0.8789062879 + - - -0.3007873746 + - -1.2244456832 + - -0.8784421647 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 39e2ed411f..a0f7dc135d 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.814584737437706 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0789580623 + - - 0.0 + - 0.0 + - -1.2633289964 + isotopes: + - 32 + - 1 + symbols: + - S + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index b453961ec5..a4b0879eed 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 F u0 p3 c0 {1,S} 7 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -295.70459703935757 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.5468355275 + - -1.2310281003 + - 0.8039157298 + - - -1.4414386787 + - 0.6183114332 + - -0.0335268635 + - - 0.2906166528 + - 0.7504321669 + - 1.3463879375 + - - 1.4414386787 + - -0.6183114332 + - 0.0335268635 + - - -0.2906166528 + - -0.7504321669 + - -1.3463879375 + - - 0.5468355275 + - 1.2310281003 + - -0.8039157298 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index cd9cced2df..bc61bae21c 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.17272960808798 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2315520489 + - 0.0 + - 0.3618033241 + - - -0.0 + - -0.0 + - -0.3618033241 + - - -1.2315520489 + - 0.0 + - 0.3618033241 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index a7e1b41013..2d546ef601 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.8653726280666098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4931962329 + - - 0.0 + - 0.0 + - -0.9863924658 + isotopes: + - 32 + - 16 + symbols: + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index 9048676ac5..5040294018 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,D} 4 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -95.2338842891405 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 5.62218e-05 + - - 0.0 + - 0.0 + - -1.4189793634 + - - -1.2288953849 + - 0.0 + - 0.7094334599 + - - 1.2288953849 + - 0.0 + - 0.7094334599 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index ad361175cc..1decb7c6c8 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -174.09379842926364 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0391834876 + - -0.6594088838 + - 0.8390121014 + - - -1.3566e-06 + - 7.1397e-06 + - -0.1545256749 + - - -0.6349436885 + - 1.0777908912 + - -0.8209723401 + - - 1.0391924876 + - 0.659335317 + - 0.8390598479 + - - 0.6349355502 + - -1.0777197161 + - -0.8210687021 + - - -1.6980590674 + - 0.0042020996 + - 1.0920938034 + - - 1.6980738799 + - -0.0042972 + - 1.0920697391 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index b83e086a9f..8b241679e2 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 O u0 p2 c0 {3,D} 5 O u0 p2 c0 {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.20427368412813 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.721e-07 + - -1.174990908 + - -1.2449446836 + - - -5.95e-07 + - -0.5010881548 + - -2.339e-07 + - - -1.5441352603 + - 0.7887459523 + - 4.232e-07 + - - 1.5441375384 + - 0.7887432996 + - 1.6019e-06 + - - -3.3789e-06 + - -1.1749974426 + - 1.2449408482 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index cf1d7f5cc0..e6d668a809 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 Cl u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.058962401007193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.20955e-05 + - 0.0004819846 + - 0.0002048507 + - - 0.6123786853 + - -1.1980366087 + - 1.1437719354 + - - -1.3644586633 + - 0.8592110551 + - 0.7208199874 + - - 1.281952125 + - 1.1510343381 + - -0.3890519514 + - - -0.5298502309 + - -0.8123788967 + - -1.4756122716 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index d69732db19..8909f9e599 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 C u0 p0 c0 {1,S} {2,S} {6,D} 6 C u0 p0 c0 {3,S} {4,S} {5,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -159.01507573024196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.658438466 + - 3.5171e-06 + - 4.471e-07 + - - -0.6584165481 + - 1.39643e-05 + - 4.538e-07 + - - -1.3838012542 + - -1.0987585292 + - 4.791e-07 + - - -1.3837845952 + - 1.0987973827 + - 3.358e-07 + - - 1.383805727 + - -1.098780469 + - 3.358e-07 + - - 1.3838238978 + - 1.0987754423 + - 4.786e-07 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index f45f1ba1ab..566b165035 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -223.74319939160463 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.68632e-05 + - -4.4503e-06 + - 3.48319e-05 + - - -0.1635155956 + - 0.2742434228 + - -1.2833374863 + - - -0.9279177136 + - 0.6244066424 + - 0.7058561539 + - - -0.1058550764 + - -1.30468219 + - 0.18896323 + - - 1.1972704768 + - 0.4060350916 + - 0.3884948811 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 6d3dd2975e..74a917dc87 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.76932699181812 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2581394684 + - -0.1281796339 + - 0.216397567 + - - -0.87406592 + - -0.2269209229 + - -0.4006373192 + - - -0.0334147617 + - -1.3770226618 + - 0.1429619849 + - - 1.4184217874 + - -1.0568925698 + - -0.1833896572 + - - 1.6535451423 + - 0.3721223938 + - 0.2966131041 + - - 0.1167399654 + - 1.2828852017 + - -0.0747923284 + - - -2.8337201321 + - -1.0310678115 + - -0.0009474331 + - - -2.184454131 + - -0.012293349 + - 1.2987770519 + - - -2.811693032 + - 0.7240194505 + - -0.1784590923 + - - -0.9661340421 + - -0.330542284 + - -1.4842199769 + - - -0.1656108366 + - -1.4338551414 + - 1.228290953 + - - -0.3574810562 + - -2.3291687681 + - -0.2830276413 + - - 2.1150568151 + - -1.7520014489 + - 0.288135025 + - - 1.5719857446 + - -1.1108688782 + - -1.2641456847 + - - 2.4885597825 + - 0.8517845051 + - -0.210108502 + - - 1.8375707641 + - 0.3991908667 + - 1.3707084771 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index 60e2747f15..e42eee7fcb 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.29782362782599 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1739816821 + - -0.76203059 + - 0.2020835868 + - - 1.2470525504 + - 0.6952483823 + - -0.2258737752 + - - -0.0033637746 + - 1.4387492069 + - 0.2369398919 + - - -1.2503522718 + - 0.6894796053 + - -0.2258566812 + - - -1.1703666203 + - -0.7674083753 + - 0.2020653707 + - - 0.0032840444 + - -1.3932508464 + - -0.2872944839 + - - 2.0149908021 + - -1.3356575482 + - -0.1860517256 + - - 1.1925729407 + - -0.8288667618 + - 1.3008092204 + - - 2.1507607015 + - 1.152355247 + - 0.1842014501 + - - 1.3221106392 + - 0.7378670081 + - -1.3162972149 + - - -0.0057155439 + - 2.4651011807 + - -0.1346440407 + - - -0.0034720588 + - 1.4960474983 + - 1.3313082479 + - - -2.1561561618 + - 1.1422986438 + - 0.1843630298 + - - -1.3257579812 + - 0.7318639995 + - -1.3162673367 + - - -2.0086980322 + - -1.3449809106 + - -0.1860091548 + - - -1.1886170553 + - -0.8342509614 + - 1.3007930377 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index 8251dc5e74..bcd23812b3 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.727332777923037 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.708169718 + - 1.99527e-05 + - -0.1669614924 + - - 0.979144753 + - 1.272447984 + - 0.2581201831 + - - -0.4217249643 + - 1.3612122349 + - -0.332387188 + - - -1.4874386724 + - -2.46824e-05 + - 0.2001606956 + - - -0.4216734646 + - -1.3612150281 + - -0.3323927247 + - - 0.9791860944 + - -1.2724206705 + - 0.2581260675 + - - 2.7175995658 + - 3.46783e-05 + - 0.249781499 + - - 1.8213053743 + - 1.8145e-05 + - -1.2574959131 + - - 0.9077659108 + - 1.3083596713 + - 1.3488382968 + - - 1.5548021125 + - 2.146979929 + - -0.0581298677 + - - -0.3763065437 + - 1.3706633397 + - -1.425034828 + - - -0.9256323197 + - 2.2747956163 + - -0.0165990996 + - - -0.925560741 + - -2.2748168742 + - -0.0166381098 + - - -0.3762409086 + - -1.3706320162 + - -1.4250395865 + - - 0.9078067005 + - -1.3083368977 + - 1.3488443392 + - - 1.5548667878 + - -2.1469375114 + - -0.0581269324 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index 80af8d1777..b102c8db4e 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.466697687161126 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4655551228 + - 0.1935529835 + - 0.0418055762 + - - -1.009863768 + - 0.0052065825 + - -0.3581350903 + - - -0.1236895345 + - 1.1632013151 + - 0.095061293 + - - 1.595791327 + - 0.5637996754 + - 0.0236228634 + - - 1.1107966897 + - -1.1927438224 + - -0.1114843901 + - - -0.3702795544 + - -1.2455204826 + - 0.2381044348 + - - -2.5601948176 + - 0.2495994058 + - 1.1291241395 + - - -2.8778111413 + - 1.1121406166 + - -0.3786244714 + - - -3.0797344058 + - -0.6382980975 + - -0.3064241711 + - - -0.9400482464 + - -0.066974666 + - -1.4493925769 + - - -0.2287004792 + - 2.0377978578 + - -0.5453456344 + - - -0.3703520506 + - 1.4519204817 + - 1.1187041084 + - - 1.285989277 + - -1.5374037194 + - -1.1306865264 + - - 1.7236488834 + - -1.7864407915 + - 0.5638776572 + - - -0.4977233914 + - -1.2257809707 + - 1.3250786051 + - - -0.8361871198 + - -2.1595343804 + - -0.136387885 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index fe282b1cb8..ddf914291e 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.40416070768793 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.001971905 + - -1.2450085745 + - 0.0045015345 + - - -1.1626196346 + - -0.4226244386 + - 0.1314091399 + - - -0.724638004 + - 0.9909379936 + - -0.2310190873 + - - 0.7299290773 + - 0.9864210018 + - 0.2336208938 + - - 1.1595497427 + - -0.426949582 + - -0.1370897228 + - - -1.5252605368 + - -0.4698138175 + - 1.1641437131 + - - -1.9412381121 + - -0.8143615087 + - -0.5242579521 + - - -1.334172415 + - 1.7548444395 + - 0.2496026131 + - - -0.7755467377 + - 1.1398053224 + - -1.3117039383 + - - 1.3427340025 + - 1.7501666349 + - -0.2431239827 + - - 0.7822520656 + - 1.128211157 + - 1.3152027983 + - - 1.9448346495 + - -0.8236095359 + - 0.5073595088 + - - 1.5088452358 + - -0.471883944 + - -1.1747623779 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 5d1412cec5..c0c50971e7 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.141279846914432 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2728790457 + - -0.7090341317 + - 0.2797647884 + - - 1.2729141922 + - 0.70901026 + - -0.2797058211 + - - -0.0550107695 + - 1.3298057467 + - 0.1394097056 + - - -1.2992400011 + - -7.334e-07 + - 2.84214e-05 + - - -0.0550124251 + - -1.3297861514 + - -0.1395110309 + - - 1.3335021917 + - -0.6716842043 + - 1.370510087 + - - 2.116662034 + - -1.2981951776 + - -0.0831527839 + - - 2.1166637362 + - 1.2981661565 + - 0.0832970566 + - - 1.3336639276 + - 0.671644299 + - -1.370442883 + - - -0.0152209253 + - 1.6804815769 + - 1.1706841397 + - - -0.3484250776 + - 2.1610880348 + - -0.4987403721 + - - -0.3484709586 + - -2.1611707611 + - 0.4984860958 + - - -0.0151551706 + - -1.6802925317 + - -1.1708419346 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index e651d503bf..5ec9acb1c9 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.411643010162928 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4064944281 + - -0.2246210124 + - 0.3598536304 + - - 1.1508486781 + - 0.4421656131 + - 0.0688112566 + - - 1.3026822312 + - 1.6710347635 + - -0.6989294852 + - - 2.25246e-05 + - -0.293050279 + - 2.4658e-06 + - - -5.21782e-05 + - -1.9602537158 + - 7.65731e-05 + - - -1.1507800555 + - 0.4422190046 + - -0.068900253 + - - -2.4064113932 + - -0.2245350245 + - -0.3601233365 + - - -1.3027288521 + - 1.6709025214 + - 0.6991219019 + - - 3.130801077 + - 0.5336502681 + - 0.6592182652 + - - 2.7880997087 + - -0.7652887785 + - -0.5114132113 + - - 2.2726458094 + - -0.9381365752 + - 1.1674397426 + - - 2.0794668809 + - 1.5286539335 + - -1.4551856004 + - - 1.594381723 + - 2.509613028 + - -0.0622352261 + - - 0.376662629 + - 1.9191032868 + - -1.2085254554 + - - -2.7881206652 + - -0.7652784476 + - 0.5110511126 + - - -3.1306781265 + - 0.5337838674 + - -0.659465404 + - - -2.2724945039 + - -0.937954829 + - -1.1677821384 + - - -0.3767193257 + - 1.9190349236 + - 1.208705457 + - - -2.0794261525 + - 1.5282434424 + - 1.4554202037 + - - -1.5946181933 + - 2.509557196 + - 0.0626190014 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index c809023e7b..49ef5268a7 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.857811662196141 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0841613557 + - -0.0643154728 + - 0.0 + - - -0.3374280147 + - 0.1290918712 + - -1.1419406816 + - - -1.3274576845 + - -0.154011201 + - 0.0 + - - -0.3374280147 + - 0.1290918712 + - 1.1419406816 + - - -0.3976343409 + - 1.1477232741 + - -1.5224945446 + - - -0.3449902792 + - -0.571016134 + - -1.9732410045 + - - -1.6157233361 + - -1.2045354319 + - 0.0 + - - -2.2317263461 + - 0.4551337021 + - 0.0 + - - -0.3976343409 + - 1.1477232741 + - 1.5224945446 + - - -0.3449902792 + - -0.571016134 + - 1.9732410045 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 7db4e943fc..3276e100c1 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.406528674493675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7991664389 + - -0.7399582804 + - -4.47768e-05 + - - 0.7993795811 + - 0.7397761087 + - -2.23334e-05 + - - -0.8510860791 + - 0.000148493 + - 0.0001279156 + - - 1.0786839045 + - -1.2482767585 + - 0.9127042548 + - - 1.0785035698 + - -1.2482487373 + - -0.9128648079 + - - 1.078864047 + - 1.2480134108 + - -0.9128267544 + - - 1.0790440975 + - 1.2479859849 + - 0.9127420896 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index 6598c2503d..c39be43f92 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.873223879481269 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2333059776 + - -1.1006991969 + - 0.0003397298 + - - 0.2752236762 + - 0.0592098182 + - 0.0072352037 + - - -1.3576078507 + - -0.118412449 + - -0.0001565369 + - - 0.86793397 + - 1.2639490444 + - 0.0001130605 + - - 2.0012671943 + - -0.9732692239 + - 0.7664507234 + - - 1.7312998264 + - -1.1528370933 + - -0.9705612675 + - - 0.6993303411 + - -2.0287003918 + - 0.1710341079 + - - 0.2947591952 + - 2.0899860059 + - -0.0179323679 + - - 1.8683533412 + - 1.3607128476 + - 0.0072723703 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index a69d1a0ee0..1277839c6d 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.46840598452073 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1830525139 + - 4.168e-07 + - 0.0 + - - -0.0037739364 + - 1.229481868 + - 0.0 + - - -1.2621810479 + - 0.7112280912 + - 0.0 + - - -1.2621801025 + - -0.7112289158 + - 0.0 + - - -0.0037721477 + - -1.2294812462 + - 0.0 + - - 0.2869417124 + - 2.2673991308 + - 0.0 + - - -2.1556431756 + - 1.3181165023 + - 0.0 + - - -2.1556389586 + - -1.31812245 + - 0.0 + - - 0.2869436075 + - -2.267398635 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 6e4bab06bd..f93a3109e5 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.241027810505869 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0427781671 + - -1.1422868548 + - 0.0474354297 + - - -0.3126059819 + - 1.3467e-06 + - 1.3681e-06 + - - -1.04279346 + - 1.1422773419 + - -0.0474289922 + - - 1.3464063547 + - 4.9971e-06 + - -5.911e-07 + - - -2.0057635814 + - -1.1435574018 + - -0.2447804221 + - - -0.5281367292 + - -1.9996815702 + - -0.04969848 + - - -2.0057895075 + - 1.1435291644 + - 0.2447517956 + - - -0.5281745769 + - 1.9996883651 + - 0.0496832927 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index 631f70ebc8..e9f6124a93 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.24415441212563 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8929753278 + - 0.0043711991 + - 0.000117087 + - - 1.1880531329 + - 1.2011464039 + - 2.60868e-05 + - - -0.1973537431 + - 1.1927861659 + - -0.0001219856 + - - -0.9067441446 + - -0.0065059164 + - -0.0001500222 + - - -0.1898341591 + - -1.1973321283 + - -0.0001199808 + - - 1.1990339743 + - -1.1950791605 + - 2.68523e-05 + - - -2.4117989328 + - -0.00248645 + - 0.000127996 + - - 2.975400758 + - 0.0090430621 + - 0.0001931476 + - - 1.7210413239 + - 2.1435778507 + - 2.12987e-05 + - - -0.7410227631 + - 2.1309915948 + - -0.0002545324 + - - -0.7257114347 + - -2.1394862421 + - -0.0002563782 + - - 1.7383037659 + - -2.133907006 + - 2.17241e-05 + - - -2.8027845764 + - 0.5167491415 + - -0.8765166548 + - - -2.8088230324 + - -1.0168850882 + - -0.004452279 + - - -2.8023927734 + - 0.508516005 + - 0.8818074729 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index f54242f0c8..7e345385c0 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 Cl u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.914562745183272 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -8.31585e-05 + - 0.0005735917 + - -0.2402961124 + - - 0.0843640595 + - -1.6777360051 + - 0.0282484232 + - - -1.496430756 + - 0.7657821377 + - 0.0282827505 + - - 1.4120960465 + - 0.9117514233 + - 0.028279219 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index 32d40a7ffb..c7e443675b 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 F u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -113.81207223732864 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.06167e-05 + - -2.29132e-05 + - 0.3265604155 + - - 1.0963776249 + - -0.6120610642 + - -0.0725755693 + - - -0.0181261284 + - 1.2555164727 + - -0.0725656617 + - - -1.0782785743 + - -0.643440133 + - -0.0725657127 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index ee4b320676..370d690161 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.070056116982653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7337516145 + - 1.1664571773 + - -0.0621358794 + - - -0.000142307 + - 4.4553e-06 + - 0.3856756591 + - - -1.3773638425 + - 0.0520519125 + - -0.062216266 + - - 0.6436074659 + - -1.2185596492 + - -0.0621731643 + - - 0.2587719158 + - 2.0718283402 + - 0.3168682489 + - - 1.7545742162 + - 1.1315078556 + - 0.3194264595 + - - 0.7800140162 + - 1.2370070665 + - -1.1631953643 + - - -1.9239159968 + - -0.8113847168 + - 0.3184048654 + - - -1.4617232569 + - 0.0550476913 + - -1.1632280119 + - - -1.8570357641 + - 0.9543971691 + - 0.3180761389 + - - 0.6829333815 + - -1.292869122 + - -1.1632395676 + - - 0.1027097401 + - -2.0856203674 + - 0.318302796 + - - 1.6646964691 + - -1.2596417467 + - 0.3180066791 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index 702d2c1cc5..98b6ac2f71 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.892441410075921 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9483391007 + - -0.8161192598 + - -0.3790592025 + - - -0.7309152509 + - 0.0187314889 + - -0.6750938386 + - - 0.5859963228 + - -0.2115464389 + - -0.0337154934 + - - -0.2515373971 + - 1.3286817795 + - 0.4998338063 + - - 0.7362153077 + - -1.2957438513 + - 1.0064833973 + - - 1.8138471574 + - -0.0129927779 + - -0.8917929498 + - - -2.8515214589 + - -0.2818783513 + - -0.6734613999 + - - -2.0296827224 + - -1.0483963168 + - 0.6805758034 + - - -1.9119140674 + - -1.7525205235 + - -0.9421479428 + - - -0.6689126851 + - 0.3558769251 + - -1.7057420099 + - - 1.6140508939 + - -1.1016011132 + - 1.6238067468 + - - 0.8775219305 + - -2.2640616078 + - 0.5173022439 + - - -0.1278074006 + - -1.356001187 + - 1.6629548326 + - - 1.6547225044 + - 0.7787654206 + - -1.6224798264 + - - 2.673936289 + - 0.2563924737 + - -0.2774480879 + - - 2.0533784513 + - -0.9394591581 + - -1.4216327391 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index e051427953..e3db7c59db 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.504431086876025 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1284744044 + - -0.2390582137 + - 0.1170085728 + - - 1.796e-06 + - 0.5963076375 + - 4.8864e-06 + - - -1.1284783819 + - -0.2390520861 + - -0.1170122461 + - - 1.309704478 + - -0.4727712567 + - -0.8065646027 + - - -1.3096870263 + - -0.472807445 + - 0.8065548973 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index 5cf4acfa18..6aa9293e5e 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u1 p2 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.114827361667304 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1399295743 + - -0.1114322948 + - 1.6537e-06 + - - -0.1577217401 + - 0.5403471914 + - -1.4393e-06 + - - -1.0900485982 + - -0.2981836798 + - 9.869e-07 + - - 0.8627261122 + - -1.0458497352 + - -9.6097e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index 96689f2783..21e942fd46 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 O u0 p2 c0 {4,D} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.32003389513448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1763043007 + - -0.170165251 + - 0.0 + - - -0.0953610342 + - 0.3529184841 + - 0.0 + - - -1.2193510447 + - -0.2281279107 + - 0.0 + - - 2.0319804083 + - 0.496320833 + - 0.0 + - - 1.3447741912 + - -1.2434412738 + - 0.0 + - - -0.1076058405 + - 1.4756243274 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index 5db6870e81..8198db3165 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.113365690528713 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1642700672 + - -0.1708969811 + - 0.0 + - - -0.1348457551 + - 0.4072983044 + - 0.0 + - - -1.1613977297 + - -0.2659511201 + - 0.0 + - - 2.049845513 + - 0.4485477608 + - 0.0 + - - 1.2601717781 + - -1.2477531219 + - 0.0 + - - -0.1953813259 + - 1.5084063814 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index d4a9f76039..bd4296bcfe 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.715613384289576 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5738258476 + - -0.0249149616 + - 0.0 + - - -0.7568234591 + - 0.1936729341 + - 0.0 + - - 1.2964159268 + - 0.8014425667 + - 0.0 + - - 1.0660420618 + - -1.0158723603 + - 0.0 + - - -1.2644723198 + - -0.7981180409 + - 3.0e-10 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index 3dd73ec27e..a5eddfe69c 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.162641291770945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6439583688 + - -0.2753509623 + - 0.0001073325 + - - 0.5808290624 + - 0.5032574209 + - 8.13306e-05 + - - -1.0384770821 + - -0.1129713541 + - -0.0002356182 + - - 1.5624026012 + - -1.3532475786 + - -7.51781e-05 + - - 2.6295582969 + - 0.1695244937 + - 0.000317871 + - - 0.6217655595 + - 1.5829640258 + - 0.0002582839 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index 3c3b899079..3395ef7640 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.51980449282147 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1316415852 + - 0.2240410229 + - 0.2099863385 + - - -0.9238533918 + - 0.2039462193 + - -0.3217461581 + - - -0.0393865818 + - -0.8080516464 + - -0.0527280438 + - - 1.2848509264 + - -0.486418878 + - 0.0036833288 + - - 1.8023017109 + - 0.724512969 + - 0.1490860297 + - - -2.8315537469 + - 0.9917794452 + - -0.0828791169 + - - -2.4414172828 + - -0.5251717629 + - 0.9250474615 + - - -0.5651374676 + - 0.9376486848 + - -1.0360907301 + - - 1.890568837 + - -1.3792701249 + - -0.0707878951 + - - 2.8761808446 + - 0.8317535841 + - 0.1726707587 + - - 1.1965055087 + - 1.6111853457 + - 0.2678066384 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index 3004aa8ba2..d018276bdf 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.59908936800709 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1737675462 + - -0.1999483017 + - 0.0 + - - 0.022297658 + - 0.4345927723 + - 0.0 + - - -1.1522007194 + - -0.2230002431 + - 0.0 + - - 1.2208179028 + - -1.2797359262 + - 0.0 + - - 2.0893812915 + - 0.3713646243 + - 0.0 + - - -0.1167839449 + - 1.5075066665 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index d0c929cfd0..ad95f2f586 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.96092522711903 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5852880692 + - -0.029509516 + - 0.0 + - - -0.7031801911 + - 0.1425708637 + - 0.0 + - - 1.2801895459 + - 0.804704432 + - 0.0 + - - 1.0269452848 + - -1.0269888058 + - 0.0 + - - -1.5997820992 + - -0.4560837126 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 557388b8a0..144ab59e13 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 99.0598011744351 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.813925504 + - -2.2279e-06 + - -0.0 + - - -0.4747776329 + - -4.652e-07 + - 0.0 + - - -1.0174298056 + - 0.9413378279 + - -0.0 + - - -1.0174574215 + - -0.9413216692 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index b6c67910db..2f6833736d 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.65181799089466 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1171786926 + - - -0.7626165626 + - -0.0 + - -0.4687147703 + - - 0.7626165626 + - 0.0 + - -0.4687147703 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index fc8c3ca3b8..d059c56f4d 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.06035803322521067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.660559508 + - 0.0 + - 0.96282001 + - - -1.6336645967 + - 0.0 + - -0.4510717871 + - - 0.660559508 + - -4.94e-08 + - 0.96282001 + - - 1.6336645967 + - 1.21e-08 + - -0.4510717871 + - - -1.2111768594 + - 0.0 + - 1.8912996787 + - - 1.2111768594 + - -9.16e-08 + - 1.8912996787 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 42b5d8cdda..327c07ee83 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.5168701166657295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6610025451 + - -1.29702294 + - -0.0602744797 + - - -0.6610913269 + - -1.2969878054 + - 0.0603122351 + - - -1.4888193625 + - -0.0422874313 + - 0.1118851017 + - - -0.6886848519 + - 1.181082531 + - -0.3274762122 + - - 0.6887868591 + - 1.1809871195 + - 0.3275642773 + - - 1.4888057422 + - -0.042370871 + - -0.1120149827 + - - 1.1887039493 + - -2.2433692966 + - -0.1189430576 + - - -1.1888773716 + - -2.2432800511 + - 0.1191554708 + - - -2.3735430034 + - -0.1638732658 + - -0.5185014135 + - - -1.8668246444 + - 0.1020787655 + - 1.1307184876 + - - -1.2337811544 + - 2.0957929593 + - -0.0868881601 + - - -0.5655237317 + - 1.1594915255 + - -1.415278062 + - - 0.5656218242 + - 1.1591233945 + - 1.4153596079 + - - 1.2339822659 + - 2.0956931575 + - 0.0871710751 + - - 1.8665801362 + - 0.1019764007 + - -1.1309354515 + - - 2.3736640992 + - -0.1640372057 + - 0.5181658665 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index a984e7dacb..eedc679678 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.14405362178007 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0737400349 + - -0.0282088601 + - 0.0701773202 + - - -0.8827500878 + - -0.0024811627 + - -0.003537396 + - - -0.1273094878 + - -1.1287874842 + - 0.0491745243 + - - 1.2626765021 + - -0.8145543719 + - -0.132281384 + - - 1.3970545624 + - 0.6647879399 + - 0.2220498926 + - - 0.025893332 + - 1.2009265921 + - -0.1688930706 + - - 1.8376227549 + - -1.4769481104 + - 0.5098460974 + - - 1.5268149148 + - -1.0107050339 + - -1.1740082385 + - - 2.2234890987 + - 1.1403186268 + - -0.3017529478 + - - 1.5584447525 + - 0.7801767116 + - 1.2943843215 + - - -0.0152774925 + - 1.5016752829 + - -1.2185934118 + - - -0.3399436989 + - 2.0293792931 + - 0.4312811708 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index ec1ed35dc5..b035c39651 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.55690307558415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9412037411 + - 1.1022324231 + - -0.0960994155 + - - 9.31883e-05 + - 0.0002392689 + - 0.378627861 + - - 1.4253280681 + - 0.2638219236 + - -0.096101758 + - - -0.4840945502 + - -1.3660749035 + - -0.0959464916 + - - -1.9599707227 + - 0.9345659683 + - 0.2578738465 + - - -0.6170256716 + - 2.0823173277 + - 0.2587396074 + - - -0.9686024125 + - 1.1349622153 + - -1.1889670157 + - - 7.57909e-05 + - 0.0002487673 + - 1.474250398 + - - 2.1114594854 + - -0.5075024559 + - 0.2586106919 + - - 1.7901820279 + - 1.2298167229 + - 0.2579750842 + - - 1.4672162536 + - 0.2710481157 + - -1.1889929895 + - - -1.4952779638 + - -1.5748166398 + - 0.2580762013 + - - 0.1694567885 + - -2.1653760558 + - 0.2584009815 + - - -0.4982513662 + - -1.4065762382 + - -1.1888479809 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index 99246cdc8a..9e7aedc604 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.774197865151013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2616289415 + - 0.6765797389 + - 0.1023048536 + - - -1.04624e-05 + - -0.0585176282 + - -0.3512115872 + - - 1.2616929486 + - 0.6764581044 + - 0.1022190535 + - - -6.89347e-05 + - -1.4750964303 + - 0.0995916156 + - - -1.2834113204 + - 1.6939037875 + - -0.2919990565 + - - -2.1614593844 + - 0.161759033 + - -0.2380251101 + - - -1.2980440545 + - 0.7342235546 + - 1.1924226586 + - - -6.60311e-05 + - -0.0530583385 + - -1.4543365703 + - - 1.2836176192 + - 1.693743384 + - -0.2921719567 + - - 1.2981350437 + - 0.7341948224 + - 1.1923318875 + - - 2.1614470522 + - 0.1614844266 + - -0.2380813439 + - - -0.9272517078 + - -2.0215100814 + - 0.2056950833 + - - 0.9271251233 + - -2.0212832973 + - 0.2067407949 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index ea97804036..96b7365b34 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.337529644400874 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0770845684 + - 0.0379621396 + - 0.1046197882 + - - 0.7481302506 + - 0.6798309283 + - -0.2756855379 + - - -0.4792685972 + - 0.0033301615 + - 0.3370051187 + - - -1.7407302099 + - 0.7937145783 + - 0.0041389686 + - - -0.6242556416 + - -1.4447612701 + - -0.1219005405 + - - 2.1854206224 + - -0.0195610579 + - 1.1904711889 + - - 2.9169040993 + - 0.6163201651 + - -0.2821452728 + - - 2.167527393 + - -0.9738215127 + - -0.292140774 + - - 0.75508519 + - 1.729706139 + - 0.0327355619 + - - 0.6371600581 + - 0.6827072723 + - -1.3662938202 + - - -0.3507650847 + - 0.0054472757 + - 1.42659433 + - - -1.6650272392 + - 1.8269152096 + - 0.3485240023 + - - -2.6229518558 + - 0.3469818291 + - 0.465987362 + - - -1.9050838425 + - 0.8132146081 + - -1.076975472 + - - -0.7075968416 + - -1.4918494417 + - -1.2118497626 + - - -1.5228586869 + - -1.8987151324 + - 0.2997095647 + - - 0.2264239659 + - -2.0578045795 + - 0.1763163097 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index ae543e499b..ef09a2a666 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.63156323099386 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2863435652 + - -0.1987139148 + - 0.0017157833 + - - 6.21e-08 + - 0.5404789787 + - -0.0309462311 + - - -1.286343511 + - -0.1987138533 + - 0.0017158396 + - - 1.3143840552 + - -0.9834823649 + - -0.7624705432 + - - 2.1423417246 + - 0.4568104887 + - -0.1539109413 + - - 1.4356889751 + - -0.7108442837 + - 0.9633796871 + - - -1.197e-07 + - 1.6167248582 + - 0.0710913908 + - - -1.4356847907 + - -0.7108517383 + - 0.9633763408 + - - -2.1423420447 + - 0.4568121324 + - -0.1539017473 + - - -1.3143884974 + - -0.9834763562 + - -0.7624765378 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index 10fffaeb97..a6262f0210 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.336938169392381 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5164881178 + - -1.0255342859 + - 0.0046053434 + - - 1.2190699773 + - -0.262684821 + - -0.0071737836 + - - 0.0028678584 + - -0.9431758131 + - 0.0010600373 + - - -1.2129488004 + - -0.273232206 + - 0.0082717962 + - - -2.5144116087 + - -1.0290051403 + - -0.0058221405 + - - -1.2040259086 + - 1.1203009245 + - 0.0100755153 + - - -0.0058050011 + - 1.8127571418 + - -0.0001913904 + - - 1.2013800755 + - 1.1253983903 + - -0.0099103316 + - - 2.5105722841 + - -1.8241336389 + - -0.7382937184 + - - 2.6883813063 + - -1.4874628498 + - 0.9790622686 + - - 3.360602937 + - -0.3703749079 + - -0.2076374233 + - - 0.0068429641 + - -2.0290240565 + - 0.001822866 + - - -3.2176701562 + - -0.6150602999 + - 0.7176902162 + - - -2.3626018561 + - -2.0816623164 + - 0.2310918568 + - - -2.9864763277 + - -0.9726645183 + - -0.9889553938 + - - -2.1428828653 + - 1.662043951 + - 0.0186450717 + - - -0.008516841 + - 2.8957738964 + - -0.000399627 + - - 2.136060294 + - 1.6736195986 + - -0.0185163933 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index f7dda42ee7..e80641c8a8 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.739443167886783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.945879263 + - -0.1194075613 + - -1.5567e-06 + - - 0.5613148248 + - 0.5151289885 + - 4.0046e-06 + - - -0.5613116578 + - -0.5151205554 + - 3.9178e-06 + - - -1.9458818856 + - 0.1194023408 + - -1.1966e-06 + - - 2.0865605905 + - -0.7495568927 + - -0.880754388 + - - 2.7343041877 + - 0.6340957458 + - -0.0002173112 + - - 2.0867307159 + - -0.7492337954 + - 0.8809547833 + - - 0.4522877045 + - 1.1639056937 + - 0.8748705083 + - - 0.4522764902 + - 1.16389981 + - -0.8748652357 + - - -0.4522716264 + - -1.1638850566 + - -0.8748700367 + - - -0.4522786377 + - -1.1639037177 + - 0.8748647957 + - - -2.0866798925 + - 0.7493598566 + - 0.880869681 + - - -2.7342936884 + - -0.6341148891 + - -4.33964e-05 + - - -2.0866391106 + - 0.7494139698 + - -0.8808404138 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index eab89815e9..8653c1b013 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.154871980860996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8753501211 + - -0.1337517772 + - 0.0126241147 + - - 0.503685417 + - 0.5246938108 + - -0.0429017894 + - - -0.6359520447 + - -0.4880379577 + - 0.0196763278 + - - -1.9852023964 + - 0.1274084702 + - -0.0051347681 + - - 1.9989750461 + - -0.7034378485 + - 0.9361150866 + - - 2.0112281706 + - -0.8250899767 + - -0.8217103721 + - - 2.6765213144 + - 0.6044465026 + - -0.0332928815 + - - 0.3969388347 + - 1.2303649686 + - 0.7862026317 + - - 0.4092971697 + - 1.1118300023 + - -0.9603531859 + - - -0.5358125765 + - -1.2058688351 + - -0.8041205449 + - - -0.5169583746 + - -1.095256574 + - 0.9315773486 + - - -2.8676203273 + - -0.4720803247 + - -0.1750848817 + - - -2.1198558393 + - 1.1732168093 + - 0.2350834893 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index 579220bc7e..4c86e250ba 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -24,6 +24,135 @@ adjacency_list: | 22 H u0 p0 c0 {7,S} 23 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.8122975239035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.809127766 + - -0.3543903693 + - -1.73458e-05 + - - 2.5448726791 + - 0.495200219 + - -0.0004597797 + - - 1.2721336199 + - -0.3420051788 + - 0.0003172313 + - - -1.008e-07 + - 0.4951470219 + - 0.0002560748 + - - -1.2721350632 + - -0.3420029882 + - 9.30191e-05 + - - -2.5448743635 + - 0.4952025638 + - 0.0002396344 + - - -3.8091269307 + - -0.3543917604 + - -0.0003571362 + - - 3.8463668985 + - -0.9979038525 + - 0.8815118104 + - - 3.8456145251 + - -0.9999086278 + - -0.8801119319 + - - 4.7087539445 + - 0.2621550295 + - -0.0011046231 + - - 2.5421709861 + - 1.153378448 + - 0.8739777173 + - - 2.5418950188 + - 1.152060876 + - -0.8758868423 + - - 1.2728665622 + - -1.0013671021 + - -0.8750394931 + - - 1.2733365249 + - -1.0005563545 + - 0.8762828225 + - - 6.87925e-05 + - 1.1538965598 + - -0.8754519374 + - - -6.49644e-05 + - 1.1538327948 + - 0.8760100669 + - - -1.2731170754 + - -1.0011546949 + - 0.8756073863 + - - -1.273084877 + - -1.0007647468 + - -0.8757149441 + - - -2.5421874427 + - 1.1523444634 + - 0.8754557726 + - - -2.5418788343 + - 1.1530993734 + - -0.8744093728 + - - -3.8458214254 + - -0.9985109456 + - -0.8814672108 + - - -3.8461468777 + - -0.9993065193 + - 0.8801570286 + - - -4.7087573963 + - 0.2621482503 + - -0.000246437 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index 2bb1f5645d..9b8120bc81 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.45597665524393 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.1955477999 + - -0.2083404981 + - -0.0001215986 + - - 1.8750168132 + - 0.5509055346 + - -5.37103e-05 + - - 0.6637683429 + - -0.3729388396 + - 0.000181178 + - - -0.6637739314 + - 0.3730078267 + - 0.0002246244 + - - -1.8749872816 + - -0.550883958 + - -2.99311e-05 + - - -3.1955690337 + - 0.2082708596 + - -0.0001410833 + - - 4.0499066203 + - 0.4695081734 + - -0.0007036947 + - - 3.2772529329 + - -0.8490850502 + - -0.880688869 + - - 3.2778293489 + - -0.8483026542 + - 0.8809594984 + - - 1.8263921218 + - 1.2065434371 + - -0.8750444335 + - - 1.8266088529 + - 1.2067778849 + - 0.8747731932 + - - 0.71074179 + - -1.0303161045 + - -0.8754464317 + - - 0.7109178612 + - -1.030181554 + - 0.8758992914 + - - -0.7107875656 + - 1.0304404994 + - -0.8753590055 + - - -0.7109102367 + - 1.0301879955 + - 0.8759899785 + - - -1.8265589175 + - -1.2067446069 + - 0.8748047586 + - - -1.8263018365 + - -1.2065315036 + - -0.8750104565 + - - -3.2773431637 + - 0.8489295151 + - -0.8807641873 + - - -3.2778953987 + - 0.8483013347 + - 0.8808861239 + - - -4.0498686646 + - -0.4696529174 + - -0.0006526409 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index 4ec4c347e4..bc20f1bf37 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -27,6 +27,150 @@ adjacency_list: | 25 H u0 p0 c0 {8,S} 26 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.21612974305746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.458593447 + - -0.2568920731 + - -0.0002872257 + - - 3.1621170182 + - 0.5427116901 + - -0.0002163277 + - - 1.9230270194 + - -0.3434475528 + - 0.0002172689 + - - 0.6191612573 + - 0.4433728154 + - 0.0003346967 + - - -0.619150858 + - -0.4432544033 + - 0.0002886118 + - - -1.923045819 + - 0.343516493 + - 0.0002682798 + - - -3.1620747621 + - -0.5427297408 + - -0.0001640554 + - - -4.4586236991 + - 0.2567543967 + - -0.0003320426 + - - 5.3334864393 + - 0.3942469978 + - -0.0008785279 + - - 4.5203494504 + - -0.8998815198 + - -0.8808355767 + - - 4.5209534771 + - -0.8990961295 + - 0.8807906456 + - - 3.1335209207 + - 1.1994200492 + - -0.8752889069 + - - 3.133873542 + - 1.1998487529 + - 0.8745456707 + - - 1.9498566512 + - -1.0017562806 + - 0.8759755536 + - - 1.9494927513 + - -1.0020448877 + - -0.8753358095 + - - 0.5932538497 + - 1.1016499382 + - -0.8753312939 + - - 0.5933173756 + - 1.1015366448 + - 0.8760864862 + - - -0.593237144 + - -1.1014291241 + - -0.8754545143 + - - -0.5932846011 + - -1.1015245807 + - 0.8759601605 + - - -1.9495824685 + - 1.0021580325 + - -0.8752491605 + - - -1.9498798259 + - 1.0017737342 + - 0.876064833 + - - -3.1338057129 + - -1.1998162114 + - 0.8746350468 + - - -3.1333882013 + - -1.199486479 + - -0.8751978367 + - - -4.5204396388 + - 0.899632836 + - -0.8809570355 + - - -4.5210595859 + - 0.8990545861 + - 0.8806704098 + - - -5.3334489015 + - -0.3944761107 + - -0.0008553788 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index 55803f5694..7ed0a2b28b 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.06815148776525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5370428903 + - -0.325406859 + - -5.6777e-05 + - - 1.2728706781 + - 0.5243570071 + - 7.17869e-05 + - - -2.379e-07 + - -0.3123760747 + - 6.29674e-05 + - - -1.2728708994 + - 0.5243574524 + - -6.38232e-05 + - - -2.53704286 + - -0.3254068562 + - 1.0665e-06 + - - 3.4366908575 + - 0.291085732 + - -9.26699e-05 + - - 2.5737988958 + - -0.9698548715 + - -0.8809029232 + - - 2.5739334443 + - -0.9699524154 + - 0.8807123559 + - - 1.2702337511 + - 1.1819268473 + - -0.874822122 + - - 1.2703170907 + - 1.181794692 + - 0.8750644118 + - - -4.32143e-05 + - -0.9715288961 + - 0.8757172581 + - - 4.30457e-05 + - -0.9716179143 + - -0.8755244109 + - - -1.2703040566 + - 1.181970913 + - 0.874796905 + - - -1.2702457829 + - 1.181751387 + - -0.8750896738 + - - -2.5737330135 + - -0.9701570493 + - -0.8806268662 + - - -2.5739966794 + - -0.9696506562 + - 0.8809881478 + - - -3.4366917652 + - 0.2910842149 + - -0.0003117366 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index 9748e32915..afdcae13c8 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -22,6 +22,125 @@ adjacency_list: | 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.171474667825349 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.7091137553 + - 0.0007738227 + - -0.24002419 + - - -2.2212682886 + - -0.0022402004 + - -0.5633067178 + - - -1.3521965561 + - 0.0008982897 + - 0.6960529838 + - - 0.1191767774 + - 0.0003716889 + - 0.3773374113 + - - 0.8097084519 + - -1.1953455856 + - 0.203270167 + - - 2.1554122854 + - -1.1988705488 + - -0.1342479122 + - - 2.8329144843 + - -0.0002116532 + - -0.3054865838 + - - 2.1556470096 + - 1.1987305419 + - -0.1352097179 + - - 0.8100014259 + - 1.1957497115 + - 0.2025147778 + - - -4.3157795925 + - 0.0006604139 + - -1.1460851022 + - - -3.9839722675 + - -0.8787861354 + - 0.3460238295 + - - -3.9806120726 + - 0.8830624386 + - 0.3434527902 + - - -1.9664849306 + - 0.8699798624 + - -1.1718318573 + - - -1.9685578367 + - -0.878914131 + - -1.166098443 + - - -1.5982351647 + - 0.8800663853 + - 1.2982542974 + - - -1.5980150424 + - -0.8750320338 + - 1.3031860619 + - - 0.2857292425 + - -2.1350603275 + - 0.3397344579 + - - 2.6770205147 + - -2.13915946 + - -0.2610772796 + - - 3.8834107005 + - -0.0004275204 + - -0.5666445049 + - - 2.6774864666 + - 2.1387999759 + - -0.2628369116 + - - 0.2863189758 + - 2.1356741323 + - 0.3385213516 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index c07c963ff3..e5c3330f9c 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.784006400548876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2469921238 + - 1.387823997 + - -0.591766134 + - - 2.73617e-05 + - -7.78839e-05 + - 8.46728e-05 + - - -0.7396663587 + - -0.8650663025 + - -1.0207885584 + - - 1.3389918129 + - -0.6521328801 + - 0.3459339738 + - - -0.8463410271 + - 0.1293787171 + - 1.2666648467 + - - -0.6958539999 + - 1.8770009585 + - -0.8465209212 + - - 0.7771754752 + - 2.026347611 + - 0.1185321484 + - - 0.849337898 + - 1.3228975786 + - -1.5007378958 + - - -0.9300067372 + - -1.8638964574 + - -0.6215498819 + - - -1.7010509884 + - -0.4192626247 + - -1.2858687382 + - - -0.1545165969 + - -0.974047645 + - -1.9366917778 + - - 1.1902424042 + - -1.6479771095 + - 0.7697064132 + - - 1.9645903586 + - -0.7547538825 + - -0.5436598184 + - - 1.8876732034 + - -0.0532681799 + - 1.0764046772 + - - -1.8092412114 + - 0.5956115731 + - 1.0459908224 + - - -1.0399850934 + - -0.8505357419 + - 1.708927204 + - - -0.338388188 + - 0.7423300336 + - 2.0146949624 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index 853b63d97b..3a7b3a9501 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 115.81174976886149 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7011717253 + - -1.0487884765 + - 0.0 + - - -1.45544043 + - 0.1311546295 + - 0.0 + - - -0.618094957 + - 1.2284270584 + - 0.0 + - - 0.618087528 + - 1.2284178303 + - 0.0 + - - 1.4554441441 + - 0.131154406 + - 0.0 + - - 0.7011750209 + - -1.0487841112 + - 0.0 + - - -1.2219527698 + - -1.9987508846 + - 0.0 + - - -2.5354902031 + - 0.1339871747 + - 0.0 + - - 2.5354922367 + - 0.1340198521 + - 0.0 + - - 1.2219532511 + - -1.9987441611 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index e708d95d79..3bf14848a0 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.488633790912143 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9282350909 + - -0.1646306775 + - -0.0315783047 + - - 0.5616604805 + - 0.5068331443 + - 0.0362700298 + - - -0.574790355 + - -0.4490314527 + - 0.0109647041 + - - -1.9745322129 + - 0.0420158384 + - -0.02569173 + - - 2.0308171757 + - -0.7439755812 + - -0.95048316 + - - 2.0663935581 + - -0.8471641665 + - 0.8088273866 + - - 2.7348077534 + - 0.5682666109 + - -0.0035060782 + - - 0.4557560459 + - 1.2225942847 + - -0.7905093628 + - - 0.5038128202 + - 1.126489552 + - 0.9451515987 + - - -0.3764963465 + - -1.5048774147 + - 0.1458197629 + - - -2.6915390235 + - -0.7676188459 + - -0.1553700459 + - - -2.2425110191 + - 0.5733411431 + - 0.8986819102 + - - -2.1244789852 + - 0.761823303 + - -0.8384002067 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index fce4804d41..220601325c 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.854471658463773 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6964099293 + - 1.3030824096 + - -0.0155227676 + - - 0.0003292049 + - 1.34393e-05 + - 0.1590986915 + - - 1.4771993735 + - -0.0487355014 + - -0.0155610517 + - - -0.7808182759 + - -1.254336954 + - -0.0155169454 + - - -1.6923546524 + - 1.2918425177 + - 0.4323452953 + - - -0.1296282992 + - 2.126535244 + - 0.4238394599 + - - -0.833479261 + - 1.5484365969 + - -1.0813880933 + - - 1.7588072198 + - -0.0567460534 + - -1.0812841714 + - - 1.9658983665 + - 0.8204928544 + - 0.4295790801 + - - 1.906654706 + - -0.9498548987 + - 0.4270504829 + - - -1.7706360285 + - -1.1807853322 + - 0.4400841389 + - - -0.9415377815 + - -1.4852875799 + - -1.0813118414 + - - -0.2655265086 + - -2.1147737102 + - 0.4160980882 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index ccebebd06b..6f718f62e0 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.2609592105796411 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9518210188 + - -0.0782432585 + - 3.0324e-05 + - - 0.5316941586 + - 0.3956457286 + - -6.66705e-05 + - - -0.5316896242 + - -0.3956274527 + - -5.97892e-05 + - - -1.9518243738 + - 0.0782341778 + - 3.22215e-05 + - - 2.0030571038 + - -1.1674792225 + - -0.0011566085 + - - 2.4894947722 + - 0.2873970374 + - 0.8777395885 + - - 2.4903173844 + - 0.2893737366 + - -0.8763365972 + - - 0.3778088165 + - 1.4729179276 + - -4.06378e-05 + - - -0.3777942127 + - -1.4728984395 + - -4.34668e-05 + - - -2.4901870164 + - -0.2890817704 + - -0.8765450334 + - - -2.4896049588 + - -0.2877529067 + - 0.8775297991 + - - -2.0030989648 + - 1.1674684664 + - -0.0007635589 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: From 415245e6fe90b13776f058936f0ee0aed735ee7a Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Wed, 27 May 2020 15:50:27 -0400 Subject: [PATCH 34/75] Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD calculations NormalPNO --- input/reference_sets/main/(E)-Diazene.yml | 34 +++++ .../main/(Methylamino)methyl.yml | 59 +++++++ .../main/(Methylthio)cyclopentane.yml | 109 +++++++++++++ .../main/(Methylthio)ethane.yml | 74 +++++++++ .../reference_sets/main/(R)-(-)-2-Butanol.yml | 89 +++++++++++ input/reference_sets/main/(Z)-2-Pentene.yml | 89 +++++++++++ .../main/1-(Methylthio)butane.yml | 104 +++++++++++++ input/reference_sets/main/1-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/1-Butene.yml | 74 +++++++++ input/reference_sets/main/1-Butyne.yml | 64 ++++++++ input/reference_sets/main/1-Hydroxyethyl.yml | 54 +++++++ .../main/1-Methyl-1H-Pyrrole.yml | 79 ++++++++++ .../main/1-Methylcyclopentene.yml | 94 ++++++++++++ input/reference_sets/main/1-Methylethenyl.yml | 54 +++++++ input/reference_sets/main/1-Pentanethiol.yml | 104 +++++++++++++ input/reference_sets/main/1-Pentanol.yml | 104 +++++++++++++ input/reference_sets/main/1-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/1-Propanol.yml | 74 +++++++++ input/reference_sets/main/1-Propenyl.yml | 54 +++++++ .../reference_sets/main/1-Propynyl anion.yml | 44 ++++++ input/reference_sets/main/1-Propynyl.yml | 44 ++++++ .../reference_sets/main/11-Dichloroethane.yml | 54 +++++++ .../reference_sets/main/11-Dichloroethene.yml | 44 ++++++ .../reference_sets/main/11-Difluoroethane.yml | 54 +++++++ .../reference_sets/main/11-Difluoroethene.yml | 44 ++++++ .../main/11-Dimethoxyethane.yml | 94 ++++++++++++ .../main/111-Trichloroethane.yml | 54 +++++++ input/reference_sets/main/12-Butadiene.yml | 64 ++++++++ .../reference_sets/main/12-Butanediamine.yml | 104 +++++++++++++ .../reference_sets/main/12-Diaminopropane.yml | 89 +++++++++++ .../reference_sets/main/12-Dichloroethane.yml | 54 +++++++ .../main/12-Difluoroacetylene.yml | 34 +++++ .../reference_sets/main/12-Difluoroethane.yml | 54 +++++++ .../main/12-Dimethoxyethane.yml | 94 ++++++++++++ .../reference_sets/main/12-Ethanedithiol.yml | 64 ++++++++ .../main/12-Propadienyl anion.yml | 44 ++++++ .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 64 ++++++++ input/reference_sets/main/13-Butadiyne.yml | 44 ++++++ .../main/13-Dithiane-2-thione.yml | 64 ++++++++ .../reference_sets/main/13-Propanedithiol.yml | 79 ++++++++++ input/reference_sets/main/135-Triazine.yml | 59 +++++++ input/reference_sets/main/135-Trioxane.yml | 74 +++++++++ .../reference_sets/main/14-Butanedithiol.yml | 94 ++++++++++++ .../main/14-Difluorobenzene.yml | 74 +++++++++ input/reference_sets/main/14-Dioxane.yml | 84 ++++++++++ input/reference_sets/main/15-Hexadiene.yml | 94 ++++++++++++ input/reference_sets/main/1H-124-Triazole.yml | 54 +++++++ input/reference_sets/main/1H-Imidazole.yml | 59 +++++++ input/reference_sets/main/1H-Pyrazole.yml | 59 +++++++ .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/2-Butyne.yml | 64 ++++++++ .../reference_sets/main/2-Butynedinitrile.yml | 44 ++++++ input/reference_sets/main/2-Chlorobutane.yml | 84 ++++++++++ input/reference_sets/main/2-Chloroethanol.yml | 59 +++++++ input/reference_sets/main/2-Hydroxyethyl.yml | 54 +++++++ .../reference_sets/main/2-Methoxypropane.yml | 89 +++++++++++ .../main/2-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-1-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-1-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 104 +++++++++++++ .../main/2-Methyl-2-(methylthio)propane.yml | 104 +++++++++++++ .../main/2-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-2-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-2-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-2H-tetrazole.yml | 64 ++++++++ .../main/2-Methylpropanamide.yml | 89 +++++++++++ .../reference_sets/main/2-Methylthiophene.yml | 74 +++++++++ input/reference_sets/main/2-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/2-Propanol.yml | 74 +++++++++ input/reference_sets/main/2-Propynyl.yml | 44 ++++++ input/reference_sets/main/2-Propynylidyne.yml | 34 +++++ .../main/22-Dimethyl-1-propanethiol.yml | 104 +++++++++++++ input/reference_sets/main/23-Butanedione.yml | 74 +++++++++ .../main/23-Dihydrothiophene.yml | 69 +++++++++ .../reference_sets/main/23-Dimethylbutane.yml | 114 ++++++++++++++ .../main/25-Dihydrothiophene.yml | 69 +++++++++ .../main/3-Ethylsulphinyl-1-propene.yml | 99 ++++++++++++ .../main/3-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanone.yml | 94 ++++++++++++ .../main/3-Methylenepentane.yml | 104 +++++++++++++ .../reference_sets/main/3-Methylisoxazole.yml | 69 +++++++++ .../reference_sets/main/3-Methylthiophene.yml | 74 +++++++++ .../main/34-Dihydro-2H-pyran.yml | 84 ++++++++++ .../main/4-Methylene-2-oxetanone.yml | 64 ++++++++ .../reference_sets/main/4-Methylthiazole.yml | 69 +++++++++ .../main/4-Thiazolecarbonitrile.yml | 59 +++++++ .../main/45-Dihydro-2-methyl-oxazole.yml | 79 ++++++++++ .../reference_sets/main/5-Methylisoxazole.yml | 69 +++++++++ input/reference_sets/main/Acetaldehyde.yml | 49 ++++++ input/reference_sets/main/Acetaldoxime.yml | 59 +++++++ input/reference_sets/main/Acetic acid.yml | 54 +++++++ input/reference_sets/main/Acetone.yml | 64 ++++++++ input/reference_sets/main/Acetonyl.yml | 59 +++++++ input/reference_sets/main/Acetyl chloride.yml | 49 ++++++ input/reference_sets/main/Acetyl.yml | 44 ++++++ input/reference_sets/main/Acetylene.yml | 34 +++++ input/reference_sets/main/Adamantane.yml | 144 ++++++++++++++++++ input/reference_sets/main/Allene.yml | 49 ++++++ input/reference_sets/main/Allyl.yml | 54 +++++++ input/reference_sets/main/Amidogen.yml | 29 ++++ input/reference_sets/main/Aminomethyl.yml | 44 ++++++ input/reference_sets/main/Aminomethylium.yml | 44 ++++++ input/reference_sets/main/Ammonia.yml | 34 +++++ input/reference_sets/main/Ammonium.yml | 39 +++++ input/reference_sets/main/Aniline.yml | 84 ++++++++++ input/reference_sets/main/Anisole.yml | 94 ++++++++++++ input/reference_sets/main/Azanide.yml | 29 ++++ input/reference_sets/main/Benzaldehyde.yml | 84 ++++++++++ input/reference_sets/main/Benzene.yml | 74 +++++++++ input/reference_sets/main/Benzenethiol.yml | 79 ++++++++++ input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 84 ++++++++++ .../main/Bicyclo1.1.0butane.yml | 64 ++++++++ input/reference_sets/main/Butanamide.yml | 89 +++++++++++ input/reference_sets/main/Carbon dioxide.yml | 29 ++++ .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 24 +++ input/reference_sets/main/Carbonic acid.yml | 44 ++++++ .../main/Carbonoxidesulfide.yml | 29 ++++ .../reference_sets/main/Chlorine fluoride.yml | 24 +++ .../reference_sets/main/Chlorine monoxide.yml | 24 +++ .../main/Chloro hypochlorite.yml | 29 ++++ input/reference_sets/main/Chloroacetylene.yml | 34 +++++ input/reference_sets/main/Chlorobenzene.yml | 74 +++++++++ .../reference_sets/main/Chlorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Chloroethane.yml | 54 +++++++ input/reference_sets/main/Chloroform.yml | 39 +++++ input/reference_sets/main/Chloroformyl.yml | 29 ++++ input/reference_sets/main/Chloromethane.yml | 39 +++++ input/reference_sets/main/Chloromethyl.yml | 34 +++++ input/reference_sets/main/Chloromethylene.yml | 29 ++++ .../main/Chlorooxy hypochlorite.yml | 34 +++++ .../main/Chlorotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Cyanato.yml | 29 ++++ input/reference_sets/main/Cyanic acid.yml | 34 +++++ input/reference_sets/main/Cyanic fluoride.yml | 29 ++++ input/reference_sets/main/Cyanide.yml | 24 +++ .../reference_sets/main/Cyanogen chloride.yml | 29 ++++ input/reference_sets/main/Cyanogen.yml | 34 +++++ input/reference_sets/main/Cyclobutane.yml | 74 +++++++++ input/reference_sets/main/Cyclobutene.yml | 64 ++++++++ input/reference_sets/main/Cyclobutylamine.yml | 84 ++++++++++ input/reference_sets/main/Cyclohexane.yml | 104 +++++++++++++ input/reference_sets/main/Cyclohexanone.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentadiene.yml | 69 +++++++++ .../reference_sets/main/Cyclopentanamine.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentane.yml | 89 +++++++++++ .../reference_sets/main/Cyclopentanethiol.yml | 94 ++++++++++++ input/reference_sets/main/Cyclopentene.yml | 79 ++++++++++ .../reference_sets/main/Cycloprop-1-enyl.yml | 44 ++++++ .../reference_sets/main/Cycloprop-2-enyl.yml | 44 ++++++ input/reference_sets/main/Cyclopropane.yml | 59 +++++++ .../main/Cyclopropanecarbonitrile.yml | 64 ++++++++ input/reference_sets/main/Cyclopropene.yml | 49 ++++++ .../main/Cyclopropenylidene.yml | 39 +++++ input/reference_sets/main/Diazenyl.yml | 29 ++++ input/reference_sets/main/Diazynium.yml | 29 ++++ input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 34 +++++ input/reference_sets/main/Dichloromethane.yml | 39 +++++ input/reference_sets/main/Dichloromethyl.yml | 34 +++++ .../reference_sets/main/Dichloromethylene.yml | 29 ++++ .../reference_sets/main/Diethyl sulfoxide.yml | 94 ++++++++++++ .../main/Diethylhydroxylamine.yml | 99 ++++++++++++ input/reference_sets/main/Difluorine.yml | 24 +++ .../main/Difluorodichloromethane.yml | 39 +++++ .../reference_sets/main/Difluorodioxidane.yml | 34 +++++ .../reference_sets/main/Difluoromethylene.yml | 29 ++++ .../reference_sets/main/Difluorophosgene.yml | 34 +++++ .../main/Dihydro-2-(3H)-thiophenone.yml | 74 +++++++++ .../main/Dihydro-3-(2H)-thiophenone.yml | 74 +++++++++ input/reference_sets/main/Dihydrogen.yml | 24 +++ .../reference_sets/main/Dimethoxymethane.yml | 79 ++++++++++ .../main/Dimethyl disulfide.yml | 64 ++++++++ .../main/Dimethyl ester sulfurous acid.yml | 74 +++++++++ input/reference_sets/main/Dimethyl ether.yml | 59 +++++++ .../reference_sets/main/Dimethyl sulfate.yml | 79 ++++++++++ .../reference_sets/main/Dimethyl sulfide.yml | 59 +++++++ .../main/Dimethyl sulfoxide.yml | 64 ++++++++ input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen dioxide.yml | 34 +++++ .../main/Dinitrogen pentoxide.yml | 49 ++++++ .../main/Dinitrogen tetraoxide.yml | 44 ++++++ .../main/Dinitrogen trioxide.yml | 39 +++++ input/reference_sets/main/Dinitrogen.yml | 24 +++ input/reference_sets/main/Dioxidanide.yml | 29 ++++ input/reference_sets/main/Dioxidanyl.yml | 29 ++++ input/reference_sets/main/Dioxirane.yml | 39 +++++ input/reference_sets/main/Dioxygen.yml | 24 +++ input/reference_sets/main/Dioxymethyl.yml | 39 +++++ .../reference_sets/main/Disulfur monoxide.yml | 29 ++++ input/reference_sets/main/Disulfur.yml | 24 +++ input/reference_sets/main/Ethane.yml | 54 +++++++ .../reference_sets/main/Ethanedithioamide.yml | 64 ++++++++ input/reference_sets/main/Ethanethiol.yml | 59 +++++++ input/reference_sets/main/Ethanol.yml | 59 +++++++ input/reference_sets/main/Ethenol.yml | 49 ++++++ input/reference_sets/main/Ethoxide.yml | 54 +++++++ input/reference_sets/main/Ethoxy.yml | 54 +++++++ .../main/Ethoxyacetonitrile.yml | 79 ++++++++++ input/reference_sets/main/Ethoxyethene.yml | 79 ++++++++++ input/reference_sets/main/Ethyl acetate.yml | 84 ++++++++++ .../main/Ethyl methyl sulfite.yml | 89 +++++++++++ .../main/Ethyl propyl sulfide.yml | 104 +++++++++++++ input/reference_sets/main/Ethyl.yml | 49 ++++++ input/reference_sets/main/Ethylbenzene.yml | 104 +++++++++++++ .../reference_sets/main/Ethylcyclobutane.yml | 104 +++++++++++++ input/reference_sets/main/Ethylene glycol.yml | 64 ++++++++ input/reference_sets/main/Ethylene.yml | 44 ++++++ input/reference_sets/main/Ethylenediamine.yml | 74 +++++++++ input/reference_sets/main/Ethylidene.yml | 44 ++++++ input/reference_sets/main/Ethylidyne.yml | 39 +++++ input/reference_sets/main/Ethynol anion.yml | 34 +++++ input/reference_sets/main/Fluoroacetylene.yml | 34 +++++ input/reference_sets/main/Fluorobenzene.yml | 74 +++++++++ .../reference_sets/main/Fluorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Fluoroethane.yml | 54 +++++++ input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 29 ++++ input/reference_sets/main/Fluoromethylene.yml | 29 ++++ .../reference_sets/main/Fluoromethylidyne.yml | 24 +++ input/reference_sets/main/Fluorooxidanyl.yml | 24 +++ .../main/Formaldehyde cation.yml | 34 +++++ input/reference_sets/main/Formaldehyde.yml | 34 +++++ input/reference_sets/main/Formate.yml | 34 +++++ input/reference_sets/main/Formic acid.yml | 39 +++++ input/reference_sets/main/Formyl anion.yml | 29 ++++ input/reference_sets/main/Formyl chloride.yml | 34 +++++ input/reference_sets/main/Formyl fluoride.yml | 34 +++++ input/reference_sets/main/Formyl.yml | 29 ++++ input/reference_sets/main/Formyloxidanyl.yml | 34 +++++ input/reference_sets/main/Fulminic acid.yml | 34 +++++ input/reference_sets/main/Fulvene.yml | 74 +++++++++ input/reference_sets/main/Furan.yml | 59 +++++++ input/reference_sets/main/Glyoxal.yml | 44 ++++++ input/reference_sets/main/Hydrazine.yml | 44 ++++++ .../main/Hydrazinecarbothioamide.yml | 64 ++++++++ input/reference_sets/main/Hydrazino.yml | 39 +++++ input/reference_sets/main/Hydrazoic acid.yml | 34 +++++ .../reference_sets/main/Hydrogen chloride.yml | 24 +++ .../reference_sets/main/Hydrogen cyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen fluoride.yml | 24 +++ .../main/Hydrogen isocyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen peroxide.yml | 34 +++++ .../reference_sets/main/Hydrogen sulfide.yml | 29 ++++ input/reference_sets/main/Hydroxide.yml | 24 +++ input/reference_sets/main/Hydroxyformyl.yml | 34 +++++ input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 39 +++++ input/reference_sets/main/Hydroxymethyl.yml | 39 +++++ .../reference_sets/main/Hydroxymethylene.yml | 34 +++++ .../reference_sets/main/Hydroxymethylium.yml | 39 +++++ .../main/Hydroxyoxomethylium.yml | 34 +++++ .../reference_sets/main/Hypochlorous acid.yml | 29 ++++ .../reference_sets/main/Hypoflorous acid.yml | 29 ++++ input/reference_sets/main/Hypofluorite.yml | 24 +++ input/reference_sets/main/Imidogen.yml | 24 +++ input/reference_sets/main/Iminomethyl.yml | 34 +++++ input/reference_sets/main/Isobutene.yml | 74 +++++++++ input/reference_sets/main/Isocyanic acid.yml | 34 +++++ .../reference_sets/main/Isofulminic acid.yml | 34 +++++ input/reference_sets/main/Isoprene.yml | 79 ++++++++++ input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 49 ++++++ .../main/Metadifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Methane.yml | 39 +++++ input/reference_sets/main/Methanethiol.yml | 44 ++++++ input/reference_sets/main/Methanide.yml | 34 +++++ input/reference_sets/main/Methanimine.yml | 39 +++++ input/reference_sets/main/Methanol.yml | 44 ++++++ input/reference_sets/main/Methoxide.yml | 39 +++++ input/reference_sets/main/Methoxy.yml | 39 +++++ .../main/Methoxyacetonitrile.yml | 64 ++++++++ input/reference_sets/main/Methyl fluoride.yml | 39 +++++ input/reference_sets/main/Methyl formate.yml | 54 +++++++ .../main/Methyl hydroperoxide.yml | 49 ++++++ input/reference_sets/main/Methyl nitrate.yml | 54 +++++++ input/reference_sets/main/Methyl nitrite.yml | 49 ++++++ .../main/Methyl propyl ether.yml | 89 +++++++++++ input/reference_sets/main/Methyl.yml | 34 +++++ .../main/Methylamidogen anion.yml | 44 ++++++ input/reference_sets/main/Methylamidogen.yml | 44 ++++++ input/reference_sets/main/Methylamine.yml | 49 ++++++ .../main/Methylcyclopentane.yml | 104 +++++++++++++ .../main/Methylene fluoride.yml | 39 +++++ input/reference_sets/main/Methylene.yml | 29 ++++ .../main/Methyleneamidogen anion.yml | 34 +++++ .../reference_sets/main/Methyleneamidogen.yml | 34 +++++ input/reference_sets/main/Methylidyne.yml | 24 +++ input/reference_sets/main/Methylium.yml | 34 +++++ .../main/Methylperoxy anion.yml | 44 ++++++ input/reference_sets/main/Methylperoxy.yml | 44 ++++++ input/reference_sets/main/Methylthiirane.yml | 64 ++++++++ input/reference_sets/main/Nitrate.yml | 34 +++++ input/reference_sets/main/Nitric acid.yml | 39 +++++ input/reference_sets/main/Nitric oxide.yml | 24 +++ input/reference_sets/main/Nitrilomethyl.yml | 24 +++ input/reference_sets/main/Nitrite.yml | 29 ++++ input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 29 ++++ input/reference_sets/main/Nitromethane.yml | 49 ++++++ input/reference_sets/main/Nitronium.yml | 29 ++++ input/reference_sets/main/Nitrooxidanyl.yml | 34 +++++ .../reference_sets/main/Nitrosyl chloride.yml | 29 ++++ .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 34 +++++ input/reference_sets/main/Nitrous oxide.yml | 29 ++++ input/reference_sets/main/Nitroxyl.yml | 34 +++++ input/reference_sets/main/Nitryl chloride.yml | 34 +++++ input/reference_sets/main/Octasulfur.yml | 54 +++++++ .../main/Orthodifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Oxetane.yml | 64 ++++++++ input/reference_sets/main/Oxirane.yml | 49 ++++++ input/reference_sets/main/Oxoethenyl.yml | 34 +++++ input/reference_sets/main/Oxomethylium.yml | 29 ++++ input/reference_sets/main/Oxonium.yml | 34 +++++ .../reference_sets/main/Oxygen difluoride.yml | 29 ++++ input/reference_sets/main/Ozone.yml | 29 ++++ .../main/Peroxyhypochlorous acid.yml | 34 +++++ .../main/Peroxynitrous acid.yml | 39 +++++ input/reference_sets/main/Phenide.yml | 69 +++++++++ input/reference_sets/main/Phenol.yml | 79 ++++++++++ input/reference_sets/main/Phenolate.yml | 74 +++++++++ input/reference_sets/main/Phenoxy.yml | 74 +++++++++ input/reference_sets/main/Phenyl.yml | 69 +++++++++ input/reference_sets/main/Phenylethene.yml | 94 ++++++++++++ input/reference_sets/main/Phenylium.yml | 69 +++++++++ input/reference_sets/main/Phosgene.yml | 34 +++++ input/reference_sets/main/Piperidine.yml | 99 ++++++++++++ .../reference_sets/main/Propadienylidene.yml | 39 +++++ input/reference_sets/main/Propanamide.yml | 74 +++++++++ input/reference_sets/main/Propane.yml | 69 +++++++++ input/reference_sets/main/Propene.yml | 59 +++++++ input/reference_sets/main/Propionaldehyde.yml | 64 ++++++++ input/reference_sets/main/Propyl.yml | 64 ++++++++ input/reference_sets/main/Propylene oxide.yml | 64 ++++++++ input/reference_sets/main/Propyne.yml | 49 ++++++ input/reference_sets/main/Propynylidene.yml | 39 +++++ input/reference_sets/main/Pyridine.yml | 69 +++++++++ input/reference_sets/main/Pyrrolidine.yml | 84 ++++++++++ .../main/S-Ethyl thioacetate.yml | 84 ++++++++++ .../main/S-Isopropyl thioacetate.yml | 99 ++++++++++++ input/reference_sets/main/Succinic acid.yml | 84 ++++++++++ input/reference_sets/main/Succinonitrile.yml | 64 ++++++++ input/reference_sets/main/Sulfanyl.yml | 24 +++ .../main/Sulfur Hexafluoride.yml | 49 ++++++ input/reference_sets/main/Sulfur dioxide.yml | 29 ++++ input/reference_sets/main/Sulfur monoxide.yml | 24 +++ input/reference_sets/main/Sulfur trioxide.yml | 34 +++++ input/reference_sets/main/Sulfuric acid.yml | 49 ++++++ .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 39 +++++ .../main/Tetrafluoroethylene.yml | 44 ++++++ .../main/Tetrafluoromethane.yml | 39 +++++ .../main/Tetrahydro-2-methylthiophene.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-pyran.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-thiopyran.yml | 94 ++++++++++++ .../main/Tetrahydro-3-methylthiophene.yml | 94 ++++++++++++ input/reference_sets/main/Tetrahydrofuran.yml | 79 ++++++++++ .../main/Tetrahydrothiophene.yml | 79 ++++++++++ .../main/Tetramethylthiourea.yml | 114 ++++++++++++++ input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thiirane.yml | 49 ++++++ input/reference_sets/main/Thioacetamide.yml | 59 +++++++ input/reference_sets/main/Thiophene.yml | 59 +++++++ input/reference_sets/main/Thiourea.yml | 54 +++++++ input/reference_sets/main/Toluene.yml | 89 +++++++++++ input/reference_sets/main/Trichloromethyl.yml | 34 +++++ input/reference_sets/main/Trifluoromethyl.yml | 34 +++++ input/reference_sets/main/Trimethylamine.yml | 79 ++++++++++ .../reference_sets/main/Trimethylthiirane.yml | 94 ++++++++++++ input/reference_sets/main/Trioxidane.yml | 39 +++++ input/reference_sets/main/Trioxidanyl.yml | 34 +++++ input/reference_sets/main/Vinoxide.yml | 44 ++++++ input/reference_sets/main/Vinoxy.yml | 44 ++++++ input/reference_sets/main/Vinyl anion.yml | 39 +++++ input/reference_sets/main/Vinyl chloride.yml | 44 ++++++ input/reference_sets/main/Vinyl ether.yml | 69 +++++++++ input/reference_sets/main/Vinyl fluoride.yml | 44 ++++++ input/reference_sets/main/Vinyl.yml | 39 +++++ input/reference_sets/main/Vinylidene.yml | 34 +++++ input/reference_sets/main/Water.yml | 29 ++++ .../main/cis-12-Dichloroethene.yml | 44 ++++++ input/reference_sets/main/cyclohexene.yml | 94 ++++++++++++ .../main/gammaButyrolactone.yml | 74 +++++++++ input/reference_sets/main/iso-Butane.yml | 84 ++++++++++ input/reference_sets/main/iso-Butyl.yml | 79 ++++++++++ input/reference_sets/main/iso-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/iso-Propyl.yml | 64 ++++++++ input/reference_sets/main/meta-Xylene.yml | 104 +++++++++++++ input/reference_sets/main/n-Butane.yml | 84 ++++++++++ input/reference_sets/main/n-Butyl.yml | 79 ++++++++++ input/reference_sets/main/n-Heptane.yml | 129 ++++++++++++++++ input/reference_sets/main/n-Hexane.yml | 114 ++++++++++++++ input/reference_sets/main/n-Octane.yml | 144 ++++++++++++++++++ input/reference_sets/main/n-Pentane.yml | 99 ++++++++++++ .../reference_sets/main/n-Propyl benzene.yml | 119 +++++++++++++++ input/reference_sets/main/neo-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/o-Benzyne.yml | 64 ++++++++ input/reference_sets/main/sec-Butyl.yml | 79 ++++++++++ input/reference_sets/main/t-Butyl.yml | 79 ++++++++++ input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 406 files changed, 23459 insertions(+) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 402540577d..f53eb80ebe 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.61886558652588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1730442229 + - -0.6596028169 + - -0.0 + - - 0.5865048061 + - 0.1884634825 + - 0.0 + - - -0.5865048061 + - -0.1884634825 + - 0.0 + - - -1.1730442229 + - 0.6596028169 + - -0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index 895a75fb34..7dcf573a22 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.3754275192801 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1838140816 + - -0.1872417005 + - -0.0320270848 + - - -0.0934385042 + - 0.4746567349 + - 0.1276855821 + - - -1.2477529659 + - -0.2520396478 + - -0.075347621 + - - 1.3625336034 + - -0.5222112089 + - -1.0603757763 + - - 1.2168325627 + - -1.061499438 + - 0.6192905411 + - - 1.9869267232 + - 0.4846724903 + - 0.266153164 + - - -0.1191367086 + - 1.4200348882 + - -0.2194129818 + - - -2.1826033478 + - 0.2863363039 + - -0.0636222346 + - - -1.2268499981 + - -1.2942420904 + - 0.2084164479 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 3ffff5115f..7eeffcb737 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -20,6 +20,115 @@ adjacency_list: | 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.988697974517237 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5817969765 + - -0.4925082795 + - 0.002442184 + - - 1.2430187211 + - 0.6318056049 + - 0.4359501353 + - - 0.0041061973 + - 0.1425400932 + - -0.8020155329 + - - -1.2117700787 + - 1.0598821729 + - -0.6532983667 + - - -1.9982088261 + - 0.4757479043 + - 0.5333083007 + - - -1.5953215938 + - -1.0166493058 + - 0.6102942745 + - - -0.5954784102 + - -1.2387203378 + - -0.5368197411 + - - 2.8787116028 + - -0.3577191822 + - -1.0376954669 + - - 2.3117905356 + - -1.5330100564 + - 0.1758478173 + - - 3.4270044453 + - -0.2437689324 + - 0.641689732 + - - 0.4687422086 + - 0.2220611775 + - -1.7863867723 + - - -1.8024989899 + - 0.9916202814 + - -1.5701305205 + - - -0.9378085981 + - 2.106237852 + - -0.5160957507 + - - -3.0719599117 + - 0.6070869022 + - 0.3999016723 + - - -1.7269091554 + - 0.9892196569 + - 1.4557255004 + - - -2.4544799452 + - -1.6812461135 + - 0.5213334892 + - - -1.1228976244 + - -1.2301033481 + - 1.5684482299 + - - -1.119479884 + - -1.5611070422 + - -1.4418185142 + - - 0.1507401891 + - -1.9999143582 + - -0.3094882922 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index bbcf757fa6..77df87707f 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.088493843308541 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8112080904 + - -0.5538418082 + - 0.2596124159 + - - 0.9379615325 + - 0.4392593564 + - -0.4905406664 + - - -0.7082575792 + - 0.6783094368 + - 0.2193537927 + - - -1.4407965018 + - -0.9290274233 + - -0.1384615736 + - - 1.9382958816 + - -0.2475109117 + - 1.2978688762 + - - 2.796996313 + - -0.6223198531 + - -0.2048339915 + - - 1.3736762081 + - -1.552454952 + - 0.2529628127 + - - 0.8240625648 + - 0.1510948298 + - -1.5378002544 + - - 1.3914591883 + - 1.4312162405 + - -0.4803831133 + - - -1.4028206522 + - -1.1421506994 + - -1.2068655822 + - - -0.9560668563 + - -1.73048545 + - 0.4159173083 + - - -2.483720107 + - -0.8786809434 + - 0.1698122054 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index 77fb277541..d46bc2ee72 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.2163241036888 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7777698531 + - 0.6798566149 + - -0.0003000975 + - - -0.4750007067 + - -0.0309294297 + - -0.323876803 + - - -0.4698823182 + - -1.355523172 + - 0.2110569821 + - - 0.7287359612 + - 0.6834089824 + - 0.263771209 + - - 2.0521871431 + - 0.0297676589 + - -0.1096171146 + - - -1.906771242 + - 0.752032088 + - 1.0810546458 + - - -2.6326502573 + - 0.1391973589 + - -0.412717985 + - - -1.784774857 + - 1.6863192208 + - -0.422127535 + - - -0.3509077731 + - -0.0832469638 + - -1.4150671848 + - - -1.2224848155 + - -1.8348836397 + - -0.1477136337 + - - 0.6099318772 + - 0.703594462 + - 1.3513167597 + - - 0.7097335322 + - 1.7213998732 + - -0.0793275165 + - - 2.1882992632 + - 0.0171294997 + - -1.1935560063 + - - 2.8935028006 + - 0.5697440546 + - 0.32571937 + - - 2.0862647498 + - -0.9997235367 + - 0.2441000652 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 1770e7d8be..20d4658dc4 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.3348871510796565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.034413879 + - -0.6880983926 + - 0.069869543 + - - 1.293039132 + - 0.6111313382 + - 0.1598824496 + - - 0.0136669879 + - 0.8336056509 + - -0.1213615624 + - - -1.0109633692 + - -0.1581324876 + - -0.5865427447 + - - -2.1548614555 + - -0.3077440956 + - 0.4170840861 + - - 2.5025954534 + - -0.9279820642 + - 1.0270581144 + - - 1.3932426082 + - -1.5220811505 + - -0.2079512744 + - - 2.8392710513 + - -0.6223613288 + - -0.6659905995 + - - 1.8848034688 + - 1.4583360052 + - 0.4944343078 + - - -0.3593678552 + - 1.8466200526 + - 0.0108887506 + - - -1.4199504234 + - 0.1816192445 + - -1.5431996792 + - - -0.5558268328 + - -1.1305698218 + - -0.7755469501 + - - -2.6300783461 + - 0.6554058662 + - 0.612765758 + - - -2.92048554 + - -0.9898360775 + - 0.0455644241 + - - -1.7859746291 + - -0.6937228054 + - 1.3683865178 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index 13421eabef..9f3b1719ff 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.762959904823266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0193034339 + - -0.60632175 + - 0.1524916758 + - - 1.7308817727 + - 0.1458832732 + - 0.4590199826 + - - 0.8491049264 + - 0.3071638239 + - -0.7720406721 + - - -0.4494862551 + - 1.0610079608 + - -0.5103229653 + - - -1.6041067089 + - 0.2514462101 + - 0.62576078 + - - -2.0977192977 + - -1.1555877637 + - -0.3864521724 + - - 3.6404648218 + - -0.7152827093 + - 1.0420242258 + - - 3.6095876172 + - -0.085784054 + - -0.6047378369 + - - 2.8048932482 + - -1.6074242759 + - -0.22809348 + - - 1.9668332226 + - 1.1365446654 + - 0.861195317 + - - 1.1691743382 + - -0.374990988 + - 1.2372418232 + - - 1.4044572823 + - 0.8473996523 + - -1.546563516 + - - 0.6262895101 + - -0.6773660076 + - -1.1950407253 + - - -0.2363132523 + - 2.0282798848 + - -0.0495059653 + - - -0.9773692614 + - 1.2604556433 + - -1.44517174 + - - -2.5035712672 + - -0.8215185151 + - -1.3414631197 + - - -1.272426394 + - -1.8446710183 + - -0.5576160108 + - - -2.8788200047 + - -1.6816549041 + - 0.159383457 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index de1ba4bd0f..611264f34d 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.148519636518888 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3434386507 + - -0.2035145319 + - 0.0781710163 + - - 0.7505391674 + - 0.6591808408 + - -0.0469548703 + - - -0.4599567899 + - -0.2572204956 + - 0.0282264529 + - - -1.7754014636 + - 0.5109918036 + - -0.0396538553 + - - -2.9879684168 + - -0.4084804677 + - 0.0297995737 + - - 2.2035194074 + - -0.94620278 + - -1.0285676174 + - - 0.7344802761 + - 1.2544772492 + - -0.9602340844 + - - 0.7505280239 + - 1.3593690695 + - 0.7907300081 + - - -0.4172412829 + - -0.979988788 + - -0.7929989395 + - - -0.413734124 + - -0.8389423667 + - 0.9527618873 + - - -1.8070720312 + - 1.0945640256 + - -0.9648428582 + - - -1.813287999 + - 1.2346238656 + - 0.7803434986 + - - -2.9919103691 + - -0.9793044141 + - 0.9604047663 + - - -2.9830017678 + - -1.1232658982 + - -0.7954876782 + - - -3.920573528 + - 0.1540724601 + - -0.0213490488 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index d2a72ccf09..4028accfde 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.0708637715604423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4341623737 + - -0.574278249 + - 1.75822e-05 + - - 0.6405420263 + - 0.7229588139 + - -2.54631e-05 + - - -0.8515723493 + - 0.5605281812 + - 2.3207e-05 + - - -1.5132139699 + - -0.5874979264 + - -1.03726e-05 + - - 1.2084674517 + - -1.1760302624 + - -0.8817679075 + - - 2.5048700277 + - -0.3695977419 + - -0.0002034086 + - - 1.2087739243 + - -1.1757790472 + - 0.8820538737 + - - 0.9194339284 + - 1.328012514 + - -0.8690200378 + - - 0.9194928248 + - 1.3281020986 + - 0.8688867673 + - - -1.4197524527 + - 1.4869095625 + - 7.2557e-05 + - - -2.5951896958 + - -0.6078307033 + - 8.1222e-06 + - - -1.005604493 + - -1.5440513388 + - -5.96874e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index cd1891ef74..7f1ea22357 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.37898579779708 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5724692637 + - -0.4876776389 + - -8.49e-08 + - - 0.5502113893 + - 0.6503217514 + - -6.1526e-06 + - - -0.8287860259 + - 0.1623525706 + - 2.90625e-05 + - - -1.9496736591 + - -0.2618869399 + - -6.704e-06 + - - 1.4493583055 + - -1.1160099264 + - 0.8814192331 + - - 1.4490951318 + - -1.1162445252 + - -0.8812147812 + - - 2.58640995 + - -0.0876407667 + - -0.0002054904 + - - 0.6977654297 + - 1.2870094878 + - 0.8749607587 + - - 0.6977151954 + - 1.2869502722 + - -0.8750253593 + - - -2.9456698209 + - -0.6327230002 + - -3.10875e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index 38ad87e0d8..4af786a6f5 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.313788082817037 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2248984126 + - -0.1626746116 + - -0.0103364277 + - - -0.0904753647 + - 0.5039563032 + - 0.0895778026 + - - -1.1639869944 + - -0.3403582148 + - -0.018920111 + - - 1.3889284995 + - -0.6078849461 + - -1.0013888908 + - - 1.3080882721 + - -0.9705261668 + - 0.7205818659 + - - 2.0262780743 + - 0.5517076045 + - 0.1735854344 + - - -0.2397203108 + - 1.5314199078 + - -0.2209122346 + - - -1.9782168674 + - 0.1704591698 + - 0.004046464 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 91c7aa6caa..6af050f2b6 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.526767719043722 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0644612223 + - 1.07187e-05 + - 0.0248116481 + - - -0.6201308261 + - 2.9462e-05 + - -0.0364115133 + - - 0.1735330808 + - -1.1126118901 + - -0.0130923258 + - - 1.4837052875 + - -0.7094576405 + - 0.0143315288 + - - 1.4837394476 + - 0.7094153363 + - 0.0143419538 + - - 0.1735782048 + - 1.1126361739 + - -0.0130766799 + - - -2.4204734533 + - 0.0009953267 + - 1.056422736 + - - -2.4506431414 + - 0.8820246716 + - -0.4826516207 + - - -2.4503826891 + - -0.8831459095 + - -0.4808399169 + - - -0.2620017633 + - -2.0981773299 + - -0.0233599997 + - - 2.3428533328 + - -1.3591526663 + - 0.0224201131 + - - 2.3429197201 + - 1.3590743262 + - 0.0224004752 + - - -0.2619250137 + - 2.0982191577 + - -0.023407943 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 5f0611262d..7f860e6857 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.226300542581526 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.243128886 + - 0.0290720835 + - 0.0402664039 + - - 0.7517422369 + - 0.0744276212 + - 0.0041133929 + - - -0.0245350354 + - 1.152580029 + - 0.0269351375 + - - -1.4872747296 + - 0.812056318 + - -0.0937845229 + - - -1.5049843789 + - -0.706805683 + - 0.1678979018 + - - -0.0736522535 + - -1.1833432148 + - -0.1334643201 + - - 2.6383221687 + - -0.4413091186 + - -0.8641912569 + - - 2.6724771961 + - 1.0271498584 + - 0.1221894814 + - - 2.5952195929 + - -0.5681863343 + - 0.8850841283 + - - 0.3455847473 + - 2.1696724192 + - 0.0773656093 + - - -1.8552143033 + - 1.0542358376 + - -1.09698824 + - - -2.1154004304 + - 1.3619954404 + - 0.6094678693 + - - -2.2607277067 + - -1.230332605 + - -0.4168023383 + - - -1.7265208781 + - -0.8848057355 + - 1.2217911166 + - - 0.0216940208 + - -1.5801799472 + - -1.1511567846 + - - 0.258017239 + - -1.9761627383 + - 0.5414564563 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index b7edf5c259..2d84480cb0 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.2930347349589 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.26622642 + - -0.0765043596 + - 1.67e-06 + - - -0.1265052525 + - 0.3843843876 + - -6.9924e-06 + - - -1.3363875232 + - -0.0990513736 + - 1.0657e-06 + - - 1.7997682706 + - 0.282010465 + - 0.8810920903 + - - 1.306746227 + - -1.1736533345 + - -0.0006522593 + - - 1.800162917 + - 0.2830486697 + - -0.8804244902 + - - -1.5096302791 + - -1.1779054104 + - 1.61563e-05 + - - -2.2170490013 + - 0.5335276839 + - -5.9577e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index 9a28f86d6c..9b671261e0 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.449126829560416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.6994127645 + - -0.1474425898 + - -0.021550413 + - - 2.3558710688 + - 0.5667136749 + - 0.0458044121 + - - 1.1749026082 + - -0.3936997441 + - -0.0223412672 + - - -0.1720988597 + - 0.317451858 + - 0.0355311212 + - - -1.3415162017 + - -0.6509410566 + - -0.0396458461 + - - -2.9708304126 + - 0.1432040611 + - 0.0686797658 + - - 4.5307552115 + - 0.5562122642 + - 0.0307873989 + - - 3.8081430053 + - -0.8542356309 + - 0.8036408617 + - - 3.7966643215 + - -0.7100836754 + - -0.9523850055 + - - 2.2794511776 + - 1.2875188918 + - -0.7739860303 + - - 2.2921491219 + - 1.148588069 + - 0.970249788 + - - 1.244375785 + - -1.1117990494 + - 0.8023550378 + - - 1.2396818849 + - -0.9812019882 + - -0.945022883 + - - -0.2429062486 + - 1.0327168047 + - -0.7901873029 + - - -0.248844239 + - 0.9016665239 + - 0.9563582471 + - - -1.3166927069 + - -1.344240248 + - 0.8033803531 + - - -1.2940784475 + - -1.2519065657 + - -0.94811011 + - - -2.8548405458 + - 0.8830067712 + - -1.0427446513 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index a84a5d4633..91ab7915a9 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.3856929262277 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9300223856 + - -0.5065271391 + - -0.1082516143 + - - 1.7801021413 + - 0.4188020036 + - 0.2678703489 + - - 0.4314098029 + - -0.0906118111 + - -0.2239830141 + - - -0.7213404353 + - 0.8321001948 + - 0.1501083255 + - - -2.0673361477 + - 0.3362381692 + - -0.3333465903 + - - -2.3515895697 + - -0.8959048755 + - 0.3234080615 + - - 3.8866067452 + - -0.1273935959 + - 0.2533924462 + - - 3.0032676574 + - -0.6177290786 + - -1.1923441813 + - - 2.7829482442 + - -1.5019449882 + - 0.3157739271 + - - 1.7433609177 + - 0.5370615483 + - 1.3554345278 + - - 1.9618811724 + - 1.417761665 + - -0.1417594113 + - - 0.4631255932 + - -0.2054358147 + - -1.314024138 + - - 0.243319456 + - -1.0858056419 + - 0.186309604 + - - -0.5511149757 + - 1.8281669821 + - -0.270873204 + - - -0.7647216816 + - 0.9498936584 + - 1.2371878895 + - - -2.0412569176 + - 0.1923111514 + - -1.4208702069 + - - -2.8426680471 + - 1.0765113114 + - -0.1081190203 + - - -3.1891780879 + - -1.236166698 + - -0.0017574593 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index db89a8af6c..078cad64bc 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.88728430636075 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4029882044 + - -0.0725100373 + - -0.0121117491 + - - 0.9962247974 + - 0.5083074661 + - 0.0729660671 + - - -0.0682253962 + - -0.5677587974 + - -0.0745136292 + - - -1.7708374262 + - 0.0449289573 + - 0.0716609818 + - - 3.1587861111 + - 0.70672159 + - 0.0876266284 + - - 2.5730175286 + - -0.8051978824 + - 0.7792510336 + - - 2.5648775772 + - -0.5739022345 + - -0.9684319774 + - - 0.8555228428 + - 1.2595838437 + - -0.708869011 + - - 0.8521845675 + - 1.0229695635 + - 1.0250974962 + - - 0.0274980221 + - -1.3078451552 + - 0.7224650405 + - - 0.0439104921 + - -1.1007763585 + - -1.0191678917 + - - -1.7283239564 + - 0.8713515277 + - -0.9825911603 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index 702dfe8fd5..a1d94d6e1d 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.90111755797484 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5314926424 + - -0.5167442818 + - -0.1281917294 + - - 0.6335064814 + - 0.6399979003 + - 0.2914585316 + - - -0.7592007584 + - 0.5445050317 + - -0.2954082598 + - - -1.3803496419 + - -0.6300648352 + - 0.2186212508 + - - 1.6456464983 + - -0.545981183 + - -1.2144067946 + - - 2.5255742423 + - -0.4224979014 + - 0.3098713876 + - - 1.1079733136 + - -1.4685543925 + - 0.1896855148 + - - 1.0699243257 + - 1.5918411349 + - -0.0228751013 + - - 0.5463139968 + - 0.6739289739 + - 1.3805052005 + - - -0.6974489936 + - 0.4964146456 + - -1.3900104159 + - - -1.3414158175 + - 1.4327483041 + - -0.0270272596 + - - -2.2485606227 + - -0.7239328015 + - -0.1818637923 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index 9c70150ae1..71f31feb04 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.89051711698957 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1895030155 + - -0.1530728289 + - 8.5e-09 + - - -0.2123775413 + - 0.3895698413 + - 2.697e-07 + - - -1.306942036 + - -0.3167391689 + - -9.5e-08 + - - 1.7344643232 + - 0.1958365814 + - 0.878872024 + - - 1.7344608366 + - 0.1958295198 + - -0.8788770152 + - - 1.1878288019 + - -1.2412499324 + - 4.3026e-06 + - - -0.3062653285 + - 1.4800947877 + - -4.618e-07 + - - -2.3715892628 + - -0.1490580175 + - 5.13e-08 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index 106a181aa9..e4067e2033 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.50575045472792 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1323879161 + - -2.2286e-06 + - 7.59536e-05 + - - 0.3368958907 + - 0.0001083235 + - -0.0005729442 + - - 1.5708231027 + - -3.9699e-05 + - 0.0002794955 + - - -1.5499259914 + - -0.1431520351 + - 1.0047781031 + - - -1.5512140073 + - 0.9413769663 + - -0.3779083092 + - - -1.5508464651 + - -0.7986233068 + - -0.6255648235 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index bfe4ba8964..51b8da1d73 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 131.08658903025233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1345382059 + - -0.0321294195 + - -0.0002057213 + - - -0.3089568693 + - 0.0419416628 + - -0.0004583268 + - - -1.5847593588 + - 0.0112831744 + - 0.0004934274 + - - 1.5662494063 + - 0.4257589766 + - 0.889725768 + - - 1.4094506965 + - -1.0935183188 + - 0.0132233907 + - - 1.5655196175 + - 0.4030173048 + - -0.9018244437 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index 74b1e672bf..66323ec7a0 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.515466985000394 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.33356e-05 + - 1.7290097819 + - -0.1438230167 + - - -3.509e-07 + - 0.3347688137 + - 0.4304273718 + - - 1.4593887558 + - -0.5566419253 + - -0.0702764354 + - - -1.4593962101 + - -0.556629704 + - -0.0702773686 + - - -0.8885538918 + - 2.2617293407 + - 0.1931878594 + - - 0.8883754896 + - 2.2618499183 + - 0.1935375586 + - - 0.0002330225 + - 1.6879549109 + - -1.2318588089 + - - -5.8045e-06 + - 0.3314119542 + - 1.5149219286 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 6251564aac..69dc3d436c 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.6295487777128126 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.7813e-06 + - -1.7408225338 + - 0.0 + - - 7.714e-07 + - -0.4222114168 + - 0.0 + - - -1.4474302951 + - 0.5160802851 + - 2.4e-09 + - - 1.4474343239 + - 0.5160737988 + - 0.0 + - - 0.9330494504 + - -2.2842161322 + - 0.0 + - - -0.9330758807 + - -2.2841995902 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 9b69ae1474..068202679e 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -118.96141795604906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.368729578 + - -2.5279e-06 + - 0.0906655126 + - - 0.0615476624 + - -4.67e-08 + - -0.3582053592 + - - 0.7108494679 + - -1.097844456 + - 0.1357365464 + - - 0.7108448039 + - 1.097846716 + - 0.1357367363 + - - -1.4027780207 + - -0.0002534156 + - 1.1794014337 + - - -1.8733092516 + - -0.8872649702 + - -0.288115967 + - - -1.8731676407 + - 0.8875157757 + - -0.287705284 + - - 0.1970979601 + - -2.2821e-06 + - -1.4416006473 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index f93f3f242d..f3912cc281 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -81.66897098732481 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.3803646481 + - - 0.0 + - 0.0 + - 0.067672691 + - - 1.0775742984 + - 0.0 + - -0.6950827568 + - - -1.0775742984 + - 5.1e-09 + - -0.6950827568 + - - 0.9370307254 + - 0.0 + - 1.911624121 + - - -0.9370307254 + - -4.47e-08 + - 1.911624121 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index 5f80021812..81f3469225 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -86.66149334120288 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5510495073 + - 1.7863124625 + - 0.0121709376 + - - 0.0037626879 + - 0.3963552566 + - 0.2375332513 + - - -1.318112465 + - 0.3863415364 + - -0.1870612009 + - - -1.9948226854 + - -0.8238745152 + - 0.1007270033 + - - 0.7175304092 + - -0.5760599636 + - -0.5041887835 + - - 1.8834948907 + - -1.0371321651 + - 0.1394323173 + - - -0.011191596 + - 2.5108093861 + - 0.5996665325 + - - 0.4611816008 + - 2.0344967284 + - -1.044849668 + - - 1.5998542105 + - 1.8390948872 + - 0.3037048387 + - - 0.0552511421 + - 0.1129271727 + - 1.304885288 + - - -3.0326483455 + - -0.6820869314 + - -0.1910875108 + - - -1.9507232121 + - -1.0479068936 + - 1.1731391429 + - - -1.5694639979 + - -1.6595129856 + - -0.4565481423 + - - 2.30032413 + - -1.8283865863 + - -0.4795022396 + - - 2.6347752829 + - -0.2480615685 + - 0.2491661621 + - - 1.6563908294 + - -1.443592024 + - 1.1322444145 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 317be68a9d..08b65404d5 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.79348878081356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0018016408 + - 0.0031120136 + - 1.7607750115 + - - 0.0005863237 + - -0.0002813455 + - 0.2490435918 + - - -0.958322835 + - 1.3669281149 + - -0.3628637533 + - - 1.6643945978 + - 0.1455441097 + - -0.3603579938 + - - -0.705129658 + - -1.5141659803 + - -0.3601458809 + - - -1.0262940984 + - -0.0839126266 + - 2.1169998828 + - - 0.4330964506 + - 0.9346400925 + - 2.1181332629 + - - 0.584473768 + - -0.8389176283 + - 2.1232049117 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index 07c1360290..c02d361ff7 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.207039824697496 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9289873321 + - -0.2157214559 + - 1.47228e-05 + - - 0.6877616225 + - 0.1769685994 + - -5.0732e-05 + - - -0.5548335315 + - 0.5638070082 + - -1.08256e-05 + - - -1.7351726092 + - -0.3680537978 + - -1.18989e-05 + - - 2.4628273384 + - -0.3829651635 + - -0.9274263695 + - - 2.4626109742 + - -0.383127446 + - 0.9275535884 + - - -0.7551127747 + - 1.6314353248 + - 0.0001673451 + - - -1.4112344234 + - -1.4071855241 + - -0.0017006349 + - - -2.3588399562 + - -0.2012351578 + - 0.8800532004 + - - -2.3607080418 + - -0.1989241568 + - -0.8782947267 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index b15a17bfbf..c0f7d0224d 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.882921824083342 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5266670935 + - 0.0911867798 + - -0.2571760157 + - - 1.2290188361 + - 0.7008088944 + - 0.2568337534 + - - -0.0268832674 + - -0.0333961184 + - -0.2145503771 + - - -0.1043336811 + - -1.4369876263 + - 0.1963151915 + - - -1.2893878307 + - 0.675654575 + - 0.277072337 + - - -2.5445888777 + - 0.1311273046 + - -0.2189702849 + - - 2.6674386515 + - -0.9257558844 + - 0.1132085158 + - - 3.3910545638 + - 0.6745558047 + - 0.0607470018 + - - 2.5345167481 + - 0.0536660997 + - -1.3492329345 + - - 1.1639976056 + - 1.7445518698 + - -0.0656377461 + - - 1.2335484295 + - 0.7165898997 + - 1.3530847653 + - - -0.0426414659 + - -0.0279521006 + - -1.3115920324 + - - 0.053973873 + - -1.5176550662 + - 1.1962413216 + - - 0.6013828594 + - -1.9976092292 + - -0.2629980129 + - - -1.237508801 + - 1.7352038326 + - 0.0162663888 + - - -1.3009089594 + - 0.6281217962 + - 1.3726342769 + - - -2.5144654433 + - -0.8792184769 + - -0.1297637412 + - - -2.6444191393 + - 0.3309989221 + - -1.2074503352 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index 313733339e..690b1ba541 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {1,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.420333735144897 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7554942626 + - -0.7121159322 + - 0.0029469221 + - - -0.4735146472 + - 0.0354249931 + - -0.3227332726 + - - -0.528884957 + - 1.3823072001 + - 0.2357865975 + - - 0.7358824406 + - -0.674023568 + - 0.2678371726 + - - 1.9684234785 + - 0.0188621471 + - -0.1099307163 + - - -1.8834097277 + - -0.7804687339 + - 1.0848081683 + - - -1.7407898838 + - -1.7195340507 + - -0.4171134453 + - - -2.6232910702 + - -0.1907572704 + - -0.4046425569 + - - -0.344081471 + - 0.0433000438 + - -1.4186156688 + - - -1.2214941247 + - 1.9462093823 + - -0.2406129291 + - - 0.3748256072 + - 1.8268870093 + - 0.1175731275 + - - 0.6459091022 + - -0.6391316285 + - 1.3561570875 + - - 0.7163413834 + - -1.7280683945 + - -0.037334742 + - - 2.2116709215 + - -0.1828772901 + - -1.0724133984 + - - 2.746308428 + - -0.279457455 + - 0.4628982559 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index ada8c6c8da..5e0040bbd5 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.38237846295167 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4888515996 + - -0.5757086495 + - 6.11815e-05 + - - -2.1556517198 + - 0.070373832 + - -3.19193e-05 + - - 0.4888515996 + - 0.5757086495 + - 6.11815e-05 + - - 2.1556517198 + - -0.070373832 + - -3.19193e-05 + - - -0.3736892347 + - -1.1913629764 + - 0.8874203689 + - - -0.3736093123 + - -1.1914244605 + - -0.8872447835 + - - 0.3736093123 + - 1.1914244605 + - -0.8872447835 + - - 0.3736892347 + - 1.1913629764 + - 0.8874203689 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index f7d0630d76..1b9cbc3012 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.6985471285749663 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.48633e-05 + - 1.876778226 + - - -0.0 + - 7.07921e-05 + - 0.5910644578 + - - 0.0 + - -7.07921e-05 + - -0.5910644578 + - - -0.0 + - 1.48633e-05 + - -1.876778226 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index 8b4b9f93f0..94e088860d 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -105.52135736293563 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6807176922 + - -0.3144593987 + - 0.5105100396 + - - 1.4385788776 + - 0.1711587406 + - -0.5449803379 + - - -0.6807176922 + - 0.3144593987 + - 0.5105100396 + - - -1.4385788776 + - -0.1711587406 + - -0.5449803379 + - - 0.6043732326 + - -1.3975097221 + - 0.4008147922 + - - 1.1997456648 + - -0.0725661386 + - 1.4409479524 + - - -0.6043732326 + - 1.3975097221 + - 0.4008147922 + - - -1.1997456648 + - 0.0725661386 + - 1.4409479524 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index a9b08b8ccc..454f9415bc 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.01880745459584 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9642959225 + - -0.1172159582 + - 0.0002309381 + - - 1.7114523093 + - 0.5254281825 + - -0.0007070041 + - - 0.6445767324 + - -0.3944041474 + - 0.0001661068 + - - -0.6445831181 + - 0.3944752596 + - 0.0003706758 + - - -1.7114190308 + - -0.5254046175 + - -0.0005285304 + - - -2.9643092512 + - 0.1171440354 + - 0.000120494 + - - 3.0888139157 + - -0.7473172248 + - -0.8882952744 + - - 3.0893421514 + - -0.7436522003 + - 0.8912718252 + - - 3.7296395689 + - 0.6556897267 + - -0.0016054515 + - - 0.685272886 + - -1.0394667254 + - 0.8872980496 + - - 0.6844428414 + - -1.0401668852 + - -0.8864922177 + - - -0.684618002 + - 1.0404549446 + - -0.8861220554 + - - -0.6851559207 + - 1.0393122889 + - 0.8876717572 + - - -3.7295794048 + - -0.6558360884 + - -0.0011368086 + - - -3.0893357247 + - 0.7441421035 + - 0.8907684744 + - - -3.0889702521 + - 0.746656404 + - -0.888803311 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index 5af03a6279..bb53f5b57b 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.157397836137426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7590776075 + - -0.4406221556 + - 0.1046601908 + - - 0.6746138613 + - 0.9399308404 + - -0.3506016814 + - - -0.6746556897 + - 0.9399416092 + - 0.3505545609 + - - -1.759093357 + - -0.4406583215 + - -0.1045943594 + - - 1.1073204204 + - -1.3808753871 + - -0.5927165268 + - - 1.2295063477 + - 1.8367747128 + - -0.068816359 + - - 0.5484140675 + - 0.9547383892 + - -1.4320117035 + - - -0.5484418964 + - 0.9548517161 + - 1.4319634157 + - - -1.2295625793 + - 1.8367515877 + - 0.0686924855 + - - -1.1067333992 + - -1.3809880829 + - 0.592118108 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index 8d78a57b51..c7351e6703 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.75427100835095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.232968052 + - 0.0225637525 + - 0.0 + - - 0.1153115621 + - -0.0062394481 + - 0.0 + - - 1.3816980563 + - -0.1482031489 + - 0.0 + - - -1.7991584119 + - 0.0254118384 + - -0.9261587669 + - - -1.7991584119 + - 0.0254118384 + - 0.9261587669 + - - 2.0140681774 + - 0.7404482171 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index a51a40283a..7611bcce93 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.48191675482929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.3058466178 + - 1.28927e-05 + - -9.3632e-06 + - - 1.6769078702 + - -2.37654e-05 + - 5.053e-07 + - - 0.7242206229 + - 1.4542338981 + - 5.7919e-06 + - - -0.849641468 + - 0.6960087731 + - 5.2033e-06 + - - -2.0490476223 + - 1.3985138084 + - 3.201e-07 + - - -3.2412463453 + - 0.6960356112 + - -6.3588e-06 + - - -3.2412590125 + - -0.6960009216 + - -7.4423e-06 + - - -2.0490676097 + - -1.3984976395 + - -9.926e-07 + - - -0.849652707 + - -0.6960026779 + - 5.0575e-06 + - - 0.7241932067 + - -1.454263176 + - 6.8448e-06 + - - -2.0465514423 + - 2.4809579409 + - -4.478e-07 + - - -4.1784789647 + - 1.235943412 + - -1.23235e-05 + - - -4.1785021676 + - -1.2358928117 + - -1.47524e-05 + - - -2.0465932172 + - -2.4809455091 + - -2.6066e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index d23329488d..a600d2d0f9 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.995549345955652 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8345016089 + - -0.1112928452 + - 0.0 + - - 0.6093489748 + - 0.4026727961 + - 0.0 + - - -0.6093370298 + - -0.4026385343 + - 0.0 + - - -1.8345122999 + - 0.11127115 + - 0.0 + - - 2.7136624196 + - 0.5183037069 + - 0.0 + - - 1.9922338488 + - -1.1837579851 + - 0.0 + - - 0.4758006972 + - 1.4807238559 + - 0.0 + - - -0.4757583563 + - -1.480686469 + - 0.0 + - - -2.7136312589 + - -0.5183842032 + - 0.0 + - - -1.9923148742 + - 1.1837256946 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index c1f3d06dbb..06b1b7e2e0 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 114.1000733624159 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.6359e-06 + - 1.8893746518 + - - -0.0 + - -2.5903e-06 + - 0.6896962954 + - - -0.0 + - -2.22564e-05 + - -0.6896962987 + - - 0.0 + - 4.7811e-06 + - -1.8893746469 + - - 0.0 + - 1.31071e-05 + - 2.9525202274 + - - 1.0e-10 + - 5.54709e-05 + - -2.9525202366 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index cd6487f07f..3132aed804 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.81047978428992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2967385234 + - 1.12639e-05 + - 1.17261e-05 + - - 0.67317875 + - 2.71948e-05 + - -3.8747e-06 + - - -0.2810367688 + - 1.4588080736 + - 0.0867688236 + - - -1.8741783181 + - 0.69368352 + - -0.3062288745 + - - -1.8741340135 + - -0.6937643903 + - 0.3062608458 + - - -0.2809724169 + - -1.4587869372 + - -0.0867989506 + - - -2.6631593214 + - 1.3180811956 + - 0.1115605517 + - - -1.9893495424 + - 0.6464270197 + - -1.3889351303 + - - -2.6631055714 + - -1.3182157441 + - -0.1114709738 + - - -1.9892534784 + - -0.6464888231 + - 1.3889713872 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index f4f7fa7116..5675fb4aff 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.582744801216542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9424323362 + - -0.6621077238 + - 0.1927458632 + - - -1.0034500871 + - 0.5203567205 + - -0.8190520312 + - - -0.0020631494 + - 1.3688708219 + - -0.04833433 + - - 1.0100526727 + - 0.5813446967 + - 0.7728762736 + - - 2.0254198898 + - -0.5803965817 + - -0.1887297588 + - - -2.5233544515 + - 0.2403675649 + - 0.9963372223 + - - -0.4851890708 + - -0.098752442 + - -1.552145468 + - - -1.6985634569 + - 1.1538927113 + - -1.3668368983 + - - -0.5413987271 + - 2.0413138158 + - 0.6267911494 + - - 0.5286641123 + - 1.9986508808 + - -0.7678558374 + - - 0.520906298 + - 0.0268995177 + - 1.5707924977 + - - 1.7202327696 + - 1.2648083017 + - 1.237519012 + - - 1.1236650511 + - -1.5705448961 + - -0.2417988216 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index b6cc84036f..b9eba14631 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.12465433339836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2240773111 + - 0.6035235551 + - 0.0 + - - 0.0843739929 + - 1.2846291459 + - 0.0 + - - -1.134756873 + - 0.7583008034 + - 0.0 + - - -1.1548767359 + - -0.5693003055 + - 0.0 + - - -0.0893371461 + - -1.3616913879 + - 0.0 + - - 1.0705122623 + - -0.7153682024 + - 0.0 + - - 0.1555399291 + - 2.3669601555 + - 0.0 + - - -2.1273419952 + - -1.0491729327 + - 0.0 + - - 1.9718619067 + - -1.318481845 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index faa5f7371d..d1b63b091d 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -105.4408298246851 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2485994331 + - -1.3150512 + - 0.2666537204 + - - -1.0040015723 + - -0.8633786914 + - -0.1809309337 + - - -1.2635302147 + - 0.4427302072 + - 0.2663014117 + - - -0.2454835293 + - 1.3008908516 + - -0.181359626 + - - 1.01481755 + - 0.8723765144 + - 0.2672815187 + - - 1.249552225 + - -0.4374874106 + - -0.1815502724 + - - -1.7628226323 + - -1.5163739585 + - 0.2379968079 + - - -1.0285298569 + - -0.8847312532 + - -1.2827851699 + - - -0.2506953898 + - 1.3319773342 + - -1.283290356 + - - -0.4313307438 + - 2.2850609477 + - 0.2367481653 + - - 1.279081178 + - -0.4474388959 + - -1.2834999637 + - - 2.194800557 + - -0.7690868443 + - 0.2359823025 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index f33404f644..68f1a21070 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.549142888562969 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4591304123 + - 0.5226391364 + - 0.2963988626 + - - -1.1995796895 + - 0.142489076 + - -0.9595164797 + - - -0.3556237156 + - -1.092352856 + - -0.6711656722 + - - 0.3558948179 + - -1.0874242444 + - 0.6787691515 + - - 1.1992323612 + - 0.1498042845 + - 0.9582924474 + - - 2.4593169116 + - 0.520526965 + - -0.2998696253 + - - -3.1353793412 + - -0.6303985039 + - 0.1928960174 + - - -1.6836083931 + - 0.0535869872 + - -1.9306429486 + - - -0.5750954003 + - 1.0362752677 + - -1.0026426389 + - - 0.3824158813 + - -1.178413669 + - -1.4726843977 + - - -0.9895949243 + - -1.9813644135 + - -0.7295520096 + - - 0.9904360982 + - -1.9756127401 + - 0.7432207713 + - - -0.3821511779 + - -1.1684391982 + - 1.4807728217 + - - 0.5744324071 + - 1.0437136255 + - 0.9946309258 + - - 1.6828659913 + - 0.0681194936 + - 1.9302598323 + - - 3.1331522255 + - -0.6332220323 + - -0.1890028535 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index 44a0d8b785..33aa508bf7 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {7,S} 12 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.73418715768176 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7073836416 + - -1.141e-07 + - 0.0 + - - 1.3585328573 + - 7.864e-07 + - -5.0e-10 + - - 0.693618004 + - 1.2098355438 + - 0.0 + - - -0.6936184735 + - 1.2098343177 + - 0.0 + - - -1.3585328573 + - -7.864e-07 + - -5.0e-10 + - - -2.7073836416 + - 1.141e-07 + - -1.13e-08 + - - -0.693618004 + - -1.2098355438 + - 1.04e-08 + - - 0.6936184735 + - -1.2098343177 + - -1.56e-08 + - - 1.258230171 + - 2.1317280116 + - 0.0 + - - -1.2582355551 + - 2.1317237464 + - 0.0 + - - -1.258230171 + - -2.1317280116 + - 1.093e-07 + - - 1.2582355551 + - -2.1317237464 + - -5.6e-08 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 2e4951b282..fb17f1de9d 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -69.8758212678306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0005439824 + - -1.3783441679 + - -0.2944760275 + - - -1.162825346 + - -0.7321381973 + - 0.1955186276 + - - -1.1633957143 + - 0.7312665207 + - -0.1955219038 + - - -0.0005398046 + - 1.3783441037 + - 0.2944763325 + - - 1.1628246091 + - 0.7321355841 + - -0.1955271671 + - - 1.1633951802 + - -0.7312638496 + - 0.1955302756 + - - -1.2038925754 + - -0.82063055 + - 1.2894626272 + - - -2.0201071899 + - -1.2501010872 + - -0.2340836522 + - - -1.2045619193 + - 0.8197731549 + - -1.2894644532 + - - -2.021069715 + - 1.2485590948 + - 0.2341106137 + - - 1.2038742263 + - 0.8206116502 + - -1.2894731812 + - - 2.0201120342 + - 1.2501061314 + - 0.2340544442 + - - 1.2045449693 + - -0.8197543405 + - 1.2894747829 + - - 2.0210743732 + - -1.2485638873 + - -0.2340826151 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index ffe7a960ae..c465f63e5d 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.852256904633673 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8537013448 + - -0.593952043 + - -0.0209635226 + - - 1.9189542042 + - 0.3319785403 + - 0.1298123458 + - - 0.5679244057 + - 0.296907408 + - -0.5154945708 + - - -0.5679186111 + - 0.296779891 + - 0.5155375152 + - - -1.9189432997 + - 0.3319871488 + - -0.129778644 + - - -2.8537172061 + - -0.5939334098 + - 0.0208859207 + - - 2.6906672973 + - -1.4583566274 + - -0.6549847704 + - - 3.8109981094 + - -0.520464469 + - 0.4782787245 + - - 2.1173558672 + - 1.1835325928 + - 0.7768020174 + - - 0.4514384699 + - 1.1715828297 + - -1.1647382821 + - - 0.4842466819 + - -0.5853928153 + - -1.1543339927 + - - -0.4842319996 + - -0.5856702078 + - 1.1541719927 + - - -0.4514495489 + - 1.1713016404 + - 1.1649915672 + - - -2.1173071572 + - 1.1836111178 + - -0.7766894958 + - - -3.8110145003 + - -0.520365389 + - -0.478343777 + - - -2.6907082457 + - -1.4583838848 + - 0.6548517508 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index 59e3e20199..e59a999112 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.49250774415094 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4397533133 + - -1.0978320182 + - 0.0 + - - -1.1148169531 + - 0.0297167712 + - 0.0 + - - -0.3539534984 + - 1.157040823 + - 0.0 + - - 0.8685128049 + - 0.6786121599 + - 0.0 + - - 0.8355479464 + - -0.6625238803 + - 0.0 + - - -2.1920380752 + - 0.0441397364 + - 0.0 + - - 1.7823633936 + - 1.2497126925 + - 0.0 + - - 1.5946116273 + - -1.3206204866 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index 249073c0ed..92362550cc 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.209545074549816 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9956169394 + - 0.5142574748 + - 0.0 + - - -0.1016315652 + - 1.2224803196 + - 0.0 + - - -1.126030877 + - 0.3060016527 + - 0.0 + - - -0.6319901867 + - -0.9638363223 + - 0.0 + - - 0.734155148 + - -0.8187965524 + - 0.0 + - - 2.000167583 + - 0.9055337285 + - 0.0 + - - -2.1574945329 + - 0.6158838094 + - 0.0 + - - -1.109013518 + - -1.9275039595 + - 0.0 + - - 1.4131001341 + - -1.5582367802 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index def5975fee..7bef0a0ce1 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.27314426943174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0016069693 + - 0.4081972343 + - 0.0 + - - -0.0816422995 + - 1.1958683991 + - 0.0 + - - -1.101098832 + - 0.3538269863 + - 0.0 + - - -0.6707622446 + - -0.9884605951 + - 0.0 + - - 0.6992158683 + - -0.9074206341 + - 0.0 + - - 1.9120220597 + - 0.8312887837 + - 0.0 + - - -2.1082559096 + - 0.7378142532 + - 0.0 + - - -1.271865117 + - -1.8803798759 + - 0.0 + - - 1.4642175285 + - -1.664857137 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index c33c2f4ce6..9b4d46ac3e 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.26890621629979 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9287711369 + - -1.4942395679 + - 0.2558016816 + - - -0.7109011719 + - -0.1249098951 + - -0.3704911192 + - - -1.9073776867 + - 0.7888294161 + - -0.1397153458 + - - 0.7509675514 + - 0.7280001775 + - 0.2958229552 + - - 2.0632180987 + - -0.3694127922 + - -0.2700437836 + - - -0.0825897176 + - -2.1601934476 + - 0.0876234019 + - - -1.0802158234 + - -1.3983968305 + - 1.3324920885 + - - -1.8134961377 + - -1.9681446433 + - -0.1763495862 + - - -0.5472302496 + - -0.2363133661 + - -1.446266783 + - - -2.0620214364 + - 0.9539133995 + - 0.9287555465 + - - -1.765854614 + - 1.7577440759 + - -0.6184058935 + - - -2.8117487711 + - 0.3311735256 + - -0.5439543917 + - - 3.00725777 + - 0.1257944714 + - -0.0497984163 + - - 2.0459017279 + - -1.3274797842 + - 0.2461377046 + - - 1.9975078107 + - -0.5277032066 + - -1.3467095514 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index a0dfb78740..639681714e 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.088310796231053 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2224530623 + - 1.5456710431 + - 0.0138907662 + - - 0.2382603245 + - 0.4348706333 + - 0.3498961154 + - - 0.9560982391 + - -1.2089123174 + - 0.0051572616 + - - -1.1102218232 + - 0.6447946394 + - -0.3355777083 + - - -2.2018713113 + - -0.3133054968 + - 0.1169303045 + - - 2.1728647185 + - 1.3988718219 + - 0.5245250989 + - - 1.4158931698 + - 1.5705027301 + - -1.0611338331 + - - 0.8138864709 + - 2.516488013 + - 0.303896688 + - - 0.0808255493 + - 0.4082174928 + - 1.4326303215 + - - 1.1622238526 + - -0.9982707705 + - -1.3041251913 + - - -0.9656776154 + - 0.5696123511 + - -1.4184314836 + - - -1.4233719111 + - 1.6754690948 + - -0.1383694754 + - - -2.3742580167 + - -0.2256674187 + - 1.1921718929 + - - -1.9284845908 + - -1.3465354371 + - -0.095001779 + - - -3.1431949663 + - -0.0982757128 + - -0.3895152908 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 9850fa0152..e4497a7e7d 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.88909318102364 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0605499399 + - -0.000413202 + - -0.0001412601 + - - 0.5995798227 + - -7.35812e-05 + - 0.000235855 + - - -0.599487018 + - 0.0001634616 + - 0.0002688905 + - - -2.0604571048 + - 0.000414766 + - -4.93572e-05 + - - 2.4492817073 + - 0.8724297323 + - -0.5250208709 + - - 2.4488962821 + - -0.891092871 + - -0.4944741237 + - - 2.4498687697 + - 0.0171454873 + - 1.0180912409 + - - -2.448831239 + - 0.8634590315 + - -0.5411376435 + - - -2.4497362758 + - 0.0371897141 + - 1.0176862516 + - - -2.4492048582 + - -0.8991971642 + - -0.4776193124 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index be514ccf35..e84c97400f 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 C u0 p0 c0 {1,T} {3,S} 6 C u0 p0 c0 {2,T} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.06087956319456 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 7.02478e-05 + - -5.07986e-05 + - 3.1288164598 + - - -3.18827e-05 + - 0.0002384358 + - 1.978880043 + - - -7.98238e-05 + - 5.66784e-05 + - 0.5995775659 + - - -2.72344e-05 + - -0.0002993484 + - -0.5995775593 + - - 1.43442e-05 + - -0.0002619228 + - -1.978880106 + - - 3.65494e-05 + - 0.0002789332 + - -3.1288164114 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 9fa371d34a..e8890cda51 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.90885588671442 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3365234769 + - 1.4435402519 + - -0.0081395669 + - - 0.2682219308 + - 0.4354279905 + - 0.359989703 + - - 0.8593313867 + - -1.2208644424 + - -0.0701061292 + - - -1.0603504674 + - 0.7043832928 + - -0.3248595064 + - - -2.1886726195 + - -0.2146396611 + - 0.1179594815 + - - 1.5067040233 + - 1.4411763208 + - -1.0854348651 + - - 2.2775612862 + - 1.2190388587 + - 0.4906018982 + - - 1.0136443269 + - 2.4432419334 + - 0.2901478274 + - - 0.1296495746 + - 0.4014501928 + - 1.4409521345 + - - -0.9131940791 + - 0.6378868556 + - -1.4062439048 + - - -1.3228258943 + - 1.7445591735 + - -0.1055483018 + - - -2.3464360902 + - -0.14739624 + - 1.196617492 + - - -3.1233332864 + - 0.0550277686 + - -0.3737968318 + - - -1.9647373605 + - -1.2525605876 + - -0.125191919 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 20bb6708cb..627796fceb 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.273251459574496 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3931879197 + - -0.2922947922 + - -0.0648765614 + - - 0.0961132939 + - 0.8998932685 + - 0.2855004229 + - - -1.2060553786 + - 0.4504296364 + - -0.3376342836 + - - -1.675512622 + - -0.7627515963 + - 0.2067937312 + - - 0.4218038532 + - 1.8549708923 + - -0.1198480221 + - - 0.0126794001 + - 0.9609828229 + - 1.3677684891 + - - -1.9679995483 + - 1.201890368 + - -0.1228543049 + - - -1.0899128365 + - 0.3837087032 + - -1.4246707734 + - - -0.9970120184 + - -1.4324659774 + - 0.0609594694 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index 2b81902209..b27e578312 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.285578932791277 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2307980489 + - -0.2710342808 + - 0.0082180719 + - - -0.0069165783 + - 0.5377157683 + - -0.0302433867 + - - -1.1898326705 + - -0.2547151827 + - -0.0431512893 + - - 1.2739129312 + - -1.2013498317 + - -0.5406935806 + - - 2.1316257687 + - 0.1122892573 + - 0.4642298953 + - - -0.0581845958 + - 1.131264479 + - -0.9514981032 + - - -0.0236508407 + - 1.2539208544 + - 0.8000437194 + - - -1.1483307231 + - -0.8584922225 + - 0.7052802718 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index d39d1663cf..5126ed5e0d 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.991473562743295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6199450506 + - -1.4397367308 + - -0.1019131657 + - - -0.4189085103 + - 0.00902891 + - 0.3187984149 + - - 0.690424339 + - 0.6053674279 + - -0.3411108541 + - - 1.9418543593 + - 0.1174362985 + - 0.0805308607 + - - -1.6253310986 + - 0.8625619177 + - -0.0145458123 + - - -0.7699152097 + - -1.4946623752 + - -1.1819508428 + - - 0.2329447391 + - -2.0646107867 + - 0.1624272388 + - - -1.4995961507 + - -1.8555780741 + - 0.3915059735 + - - -0.2348565805 + - 0.0461544535 + - 1.4032067535 + - - 2.0380011785 + - 0.1617847776 + - 1.1726590288 + - - 2.7026902173 + - 0.7551401501 + - -0.3651491477 + - - 2.119202679 + - -0.9130529852 + - -0.2435350002 + - - -2.5137563586 + - 0.4857657051 + - 0.4932807979 + - - -1.8067484995 + - 0.8453163593 + - -1.090628477 + - - -1.4573789253 + - 1.8950609808 + - 0.2898487223 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index ae10084c96..c7cb899576 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.65765202131429 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9691475225 + - -1.3458686693 + - 0.0794106004 + - - 1.439129744 + - -0.0548183669 + - -0.5328252535 + - - 0.5626282959 + - 0.7728808852 + - 0.4065877202 + - - 0.1245670731 + - 2.0694932947 + - -0.2641190751 + - - -0.6347634552 + - -0.008930556 + - 0.9534431576 + - - -1.8043925656 + - -0.6403788446 + - -0.2908688 + - - 1.1665889891 + - -2.0505989588 + - 0.3068439166 + - - 2.5058190316 + - -1.1473869462 + - 1.0101388173 + - - 2.6583209314 + - -1.8481102659 + - -0.5999493129 + - - 0.8715355451 + - -0.2750512387 + - -1.4421736745 + - - 2.2800486722 + - 0.5693397623 + - -0.8470315001 + - - 1.1699162536 + - 1.0279245145 + - 1.2851102042 + - - -0.4468070234 + - 2.6981626739 + - 0.4217284911 + - - -0.5039918403 + - 1.8594057807 + - -1.1312224006 + - - 0.9897269648 + - 2.6410530315 + - -0.6038014842 + - - -1.2401329078 + - 0.643285245 + - 1.5847932602 + - - -0.3133841315 + - -0.8408243321 + - 1.5776643924 + - - -1.0316145163 + - -1.6276772786 + - -0.763182806 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 872ecffda0..b61d6b4099 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.97152942780402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7182076514 + - -0.7826320562 + - 0.0030555215 + - - -0.4581076369 + - 0.003034241 + - -0.3439242103 + - - -0.586181966 + - 1.4536212892 + - 0.1067436123 + - - 0.7662501857 + - -0.6781659944 + - 0.2755507891 + - - 2.0719508222 + - -0.1190638382 + - -0.0524527376 + - - -1.6483443624 + - -1.8180042039 + - -0.3361100814 + - - -2.6027070946 + - -0.3366930289 + - -0.4543650774 + - - -1.8753709199 + - -0.7955803521 + - 1.0852724233 + - - -0.3280547242 + - -0.0118319638 + - -1.4335736397 + - - -1.4604783116 + - 1.9285278414 + - -0.3413531754 + - - -0.6993523555 + - 1.5063587479 + - 1.1937712875 + - - 0.2863559611 + - 2.0468160367 + - -0.1712885525 + - - 0.7705367943 + - -1.731121969 + - -0.019614884 + - - 0.6599394759 + - -0.6667347447 + - 1.365642183 + - - 2.1600110913 + - 0.8305309968 + - 0.2860356676 + - - 2.2112911019 + - -0.0939653713 + - -1.0558012632 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index d7ef30e77e..37a544cfdc 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.794953830400853 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9929138493 + - -1.4548237663 + - -0.0958685222 + - - -0.8761661316 + - 0.000994836 + - 0.3385484375 + - - -2.1599707657 + - 0.7629338179 + - 0.018104124 + - - 0.3047480847 + - 0.7023902156 + - -0.3284955691 + - - 1.949786357 + - 0.0721390689 + - 0.1151550106 + - - -1.8651989854 + - -1.9254242123 + - 0.3599669536 + - - -1.1074282338 + - -1.5228293597 + - -1.182042697 + - - -0.1159744416 + - -2.0342045267 + - 0.1933650777 + - - -0.7095194122 + - 0.0290352487 + - 1.4200027689 + - - -3.0188322608 + - 0.3037957803 + - 0.5096551259 + - - -2.1001248079 + - 1.802829006 + - 0.3447103538 + - - -2.3521992999 + - 0.7590645238 + - -1.0583071429 + - - 0.3305590856 + - 1.7519162496 + - -0.0293298736 + - - 0.1958444558 + - 0.6836302259 + - -1.4148273082 + - - 1.8921081596 + - -1.0710086568 + - -0.579404249 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index 607da50bbe..fbcc397d3b 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.86748865049714 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.6941336447 + - 0.797575427 + - 0.0080754067 + - - -0.4470257918 + - -0.0063050396 + - -0.343029896 + - - -0.5680555888 + - -1.4502511882 + - 0.1299500579 + - - 0.7786853063 + - 0.6625488751 + - 0.2522875547 + - - 1.940333159 + - -0.03839344 + - -0.1772128893 + - - -1.6271327469 + - 1.825272966 + - -0.3542528783 + - - -2.5836955973 + - 0.3439314314 + - -0.4305622099 + - - -1.8405888868 + - 0.8305132459 + - 1.0912673595 + - - -0.3172757001 + - -0.0030541688 + - -1.430440985 + - - 0.3269986208 + - -2.0198688478 + - -0.1146630634 + - - -0.7073973026 + - -1.4844461611 + - 1.2146030293 + - - -1.4269090462 + - -1.939812786 + - -0.332200616 + - - 0.7014029919 + - 0.6483150456 + - 1.3481523935 + - - 0.8205659371 + - 1.7094894206 + - -0.0708849841 + - - 2.7145447718 + - 0.3753989283 + - 0.2129863293 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 80fe4cefd4..3df4d98756 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.62829240639495 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4562602619 + - -1.5174325929 + - -0.1897890643 + - - -0.4299800972 + - -0.0064432303 + - 0.0282023161 + - - -0.4944381473 + - 0.2375906685 + - 1.4712030964 + - - -1.6476887476 + - 0.6346411254 + - -0.6238678891 + - - 0.8420651001 + - 0.5902169723 + - -0.598263686 + - - 2.0489022166 + - 0.045597127 + - 0.0228297616 + - - -1.3858134846 + - -1.9311960965 + - 0.2003975255 + - - 0.3670418276 + - -2.0001550538 + - 0.3400827729 + - - -0.3795138127 + - -1.7631395587 + - -1.2518820127 + - - 0.4039577994 + - -0.006508038 + - 1.8779405751 + - - -0.6302586008 + - 1.2280543898 + - 1.6473808623 + - - -1.6381166211 + - 1.7192601188 + - -0.4844612681 + - - -2.5609915599 + - 0.2416110439 + - -0.1767430547 + - - -1.6693947211 + - 0.4328828808 + - -1.6963172439 + - - 0.810159399 + - 0.4398758392 + - -1.6863286331 + - - 0.8305898712 + - 1.6690624134 + - -0.4211690971 + - - 2.2770754355 + - -0.8631315525 + - -0.3598429562 + - - 2.8452000217 + - 0.6451753982 + - -0.1449775361 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index 670abe12d4..e04617e1ec 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.86365692448398 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7983809694 + - 0.9199675661 + - 1.2665944247 + - - 0.6613293385 + - 0.0812181921 + - 5.51396e-05 + - - -0.913594012 + - -0.8581107708 + - 0.0008322714 + - - -2.1581816728 + - 0.4448817902 + - 0.0002726609 + - - 1.7438102737 + - -0.9964442498 + - -0.0285363247 + - - 0.7738602922 + - 0.9619425947 + - -1.2399589295 + - - 1.7718859018 + - 1.4176371549 + - 1.2768207029 + - - 0.0336440247 + - 1.6957924475 + - 1.3198071587 + - - 0.7189973897 + - 0.2947633601 + - 2.1561251231 + - - -3.122459305 + - -0.0610077712 + - 0.0146563861 + - - -2.1064126166 + - 1.0574738367 + - -0.8980209376 + - - -2.089690903 + - 1.0744561384 + - 0.8857443781 + - - 2.7292456912 + - -0.5253068778 + - -0.0240777754 + - - 1.6718559931 + - -1.6480293081 + - 0.8437021821 + - - 1.6614933712 + - -1.6113393389 + - -0.9260042062 + - - 0.0166577754 + - 1.7468669503 + - -1.2458257257 + - - 1.7520955062 + - 1.4499134949 + - -1.2583290914 + - - 0.6649961574 + - 0.3691568859 + - -2.1484763628 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index 763940c61b..88ed562548 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.498719599832217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1191432027 + - -0.8422938759 + - -1.4499261637 + - - -0.2419547842 + - -0.3886815167 + - 0.0034073363 + - - -0.9361973358 + - 1.3124523532 + - -0.0714955813 + - - -1.2089554199 + - -1.3013370384 + - 0.7506665169 + - - 1.1186042806 + - -0.3992688518 + - 0.714306424 + - - 2.2337266164 + - 0.3875486341 + - 0.0400586524 + - - 0.4848251055 + - -0.1536306476 + - -2.0403684206 + - - 0.3524863736 + - -1.8272612837 + - -1.485973996 + - - -1.1031160201 + - -0.916163266 + - -1.9144765362 + - - -1.0705889698 + - 1.4799166319 + - 1.2525034647 + - - -0.8346110974 + - -2.3288400076 + - 0.739282655 + - - -2.1956998472 + - -1.2843153672 + - 0.2884743337 + - - -1.3130683388 + - -0.9921069152 + - 1.7924621856 + - - 1.4219092665 + - -1.4482036813 + - 0.8118592321 + - - 0.9707856165 + - -0.0287355553 + - 1.7330766627 + - - 1.9379396481 + - 1.4240137348 + - -0.1239143053 + - - 2.5061587224 + - -0.045037399 + - -0.9233522 + - - 3.1284719723 + - 0.3853219967 + - 0.6632796296 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index 89e1add0ea..fb325d3278 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.016277847713138 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2520048351 + - -0.8020963904 + - 0.3354482096 + - - -7.30425e-05 + - -0.0050402104 + - -0.016344613 + - - 0.0010145481 + - 0.1954161128 + - -1.4722800647 + - - 0.0038283343 + - 1.3203124476 + - 0.7520588071 + - - 1.246824533 + - -0.8095856312 + - 0.3361647818 + - - -1.2601521894 + - -1.7489389709 + - -0.2047465655 + - - -2.1527013687 + - -0.2459268801 + - 0.0634354439 + - - -1.2941939211 + - -1.0058248133 + - 1.4067499148 + - - -0.8111738434 + - 0.7353434196 + - -1.7519698606 + - - 0.817248107 + - 0.7293878138 + - -1.7515843116 + - - -0.878300506 + - 1.9132562416 + - 0.4994309222 + - - 0.8904998625 + - 1.9069631484 + - 0.5007153366 + - - 0.0025122532 + - 1.1550050349 + - 1.831913445 + - - 1.2501691073 + - -1.7558269973 + - -0.2051072028 + - - 2.1509445279 + - -0.2581704638 + - 0.0658727632 + - - 1.2865961963 + - -1.0147216173 + - 1.407287454 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index 577128c1eb..1e360958b1 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.728520681410078 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8362638333 + - 0.7223625518 + - 1.2525413765 + - - 0.343287334 + - 0.0056979685 + - 1.44078e-05 + - - -1.4923300309 + - -0.076134733 + - -7.4841e-05 + - - 0.8366260183 + - 0.7180108302 + - -1.2548613451 + - - 0.8125069609 + - -1.4474174006 + - 0.002543515 + - - 0.4878165128 + - 1.7563475639 + - 1.2747351014 + - - 0.4789141289 + - 0.2225434032 + - 2.1525864754 + - - 1.9297301263 + - 0.7334079458 + - 1.2693610035 + - - -1.705956077 + - 1.2478201056 + - -0.0009285692 + - - 0.4796078259 + - 0.2149858937 + - -2.1532488869 + - - 0.4881022189 + - 1.751871847 + - -1.2808560654 + - - 1.9300985425 + - 0.7290378056 + - -1.2713604882 + - - 0.4564137637 + - -1.9744340035 + - 0.8888328505 + - - 1.9042671768 + - -1.4777846745 + - 0.0024342876 + - - 0.4561813965 + - -1.9775638583 + - -0.8817859773 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index a9117d85b7..a497d1bb19 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 77.15714730663836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9978189461 + - 0.0369591817 + - 9.25639e-05 + - - 0.5502847351 + - 0.0167283144 + - -0.0001580661 + - - -0.1908855697 + - 1.1072143724 + - -6.22259e-05 + - - -1.4081022837 + - 0.5940177201 + - 6.76167e-05 + - - -1.3989733686 + - -0.7515824887 + - 7.02322e-05 + - - -0.14279949 + - -1.0986353732 + - -5.88988e-05 + - - 2.3537250106 + - 0.5490554337 + - 0.8905634866 + - - 2.3537848247 + - 0.5537465425 + - -0.8876130057 + - - 2.3341544152 + - -0.9948555685 + - -0.0025694357 + - - -2.3033483729 + - 1.1901184071 + - 0.0001205804 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index afc54399e0..e678fd77fa 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.18057706569947 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3948618967 + - -1.1751977462 + - 0.3377767692 + - - 0.6113668285 + - 0.1293470746 + - 0.4546159602 + - - 1.3008670682 + - 1.2577343089 + - -0.3118595761 + - - -0.7840974412 + - -0.0702016362 + - -0.119144689 + - - -1.8192751912 + - 0.2372895606 + - 0.7089791666 + - - -0.9638248771 + - -0.4734225865 + - -1.2513616665 + - - 0.9215438613 + - -1.9792459135 + - 0.902936199 + - - 1.4451394282 + - -1.4798793416 + - -0.7073991953 + - - 2.4101598883 + - -1.0425396557 + - 0.7139796427 + - - 0.5301112362 + - 0.4095397049 + - 1.5094061 + - - 0.7520663539 + - 2.196866384 + - -0.2255627096 + - - 1.3661963741 + - 0.9969795044 + - -1.3683885032 + - - 2.3099382171 + - 1.414674927 + - 0.0715507707 + - - -1.6713196675 + - 0.6044728776 + - 1.6299433106 + - - -2.7563004496 + - 0.1553932738 + - 0.3532427654 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index 1b40382a25..892990afe3 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.927209380834046 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2659752742 + - 0.1058956058 + - -3.49934e-05 + - - 0.7741224913 + - 0.2177272134 + - 1.18059e-05 + - - -0.2311525092 + - -1.1792151366 + - 2.87572e-05 + - - -1.6638539062 + - -0.2394700596 + - -5.56475e-05 + - - -1.3840053912 + - 1.0892343578 + - -9.7714e-06 + - - 0.0168245923 + - 1.3488859845 + - 3.69736e-05 + - - 2.7075381449 + - 1.101727832 + - 0.0003842442 + - - 2.630023326 + - -0.4240622933 + - -0.881268297 + - - 2.6300510593 + - -0.4248266707 + - 0.8807262663 + - - -2.6298166941 + - -0.7170987379 + - -7.6939e-05 + - - -2.1429371341 + - 1.8579446912 + - -2.8535e-06 + - - 0.449203082 + - 2.3401187529 + - 8.72605e-05 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index bf758dfeb7..77241d8bcb 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.71014231623674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0843491717 + - 1.2620484493 + - -0.1116821227 + - - 0.4014112844 + - 8.7893e-06 + - 0.3946977078 + - - 1.0842537545 + - -1.2620989177 + - -0.1116456629 + - - -1.3842730594 + - 4.25238e-05 + - 0.0172421929 + - - 0.5958761571 + - 2.1565089902 + - 0.2715261607 + - - 1.0527377339 + - 1.2994221191 + - -1.2030419471 + - - 2.1330555112 + - 1.2759108617 + - 0.1945698713 + - - 0.4146222042 + - 2.54441e-05 + - 1.4876123389 + - - 0.5956930136 + - -2.1565171626 + - 0.2715441308 + - - 1.0526763041 + - -1.2994731053 + - -1.2030073378 + - - 2.1329475329 + - -1.2760686152 + - 0.194638514 + - - -1.2493247708 + - -0.0002388383 + - -1.3179363509 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index f34e65e41a..f8bab84508 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.970395668194435 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1784425048 + - -0.7940166341 + - 0.1028340493 + - - 0.0016680241 + - 0.0405565916 + - -0.3656915963 + - - -0.0654932393 + - 1.365435173 + - 0.1634093834 + - - 1.3263496925 + - -0.5342842445 + - 0.0894895087 + - - -1.1818822139 + - -0.8575372053 + - 1.1924246152 + - - -2.1241918279 + - -0.3524750438 + - -0.2196470261 + - - -1.1252437792 + - -1.8041929718 + - -0.3066127174 + - - -0.0066049379 + - 0.0905252388 + - -1.4624847684 + - - -0.9070651659 + - 1.7557482753 + - -0.0913857694 + - - 1.4701533179 + - -1.5360667247 + - -0.3168611399 + - - 1.3522740064 + - -0.5914275951 + - 1.1791478662 + - - 2.1490552441 + - 0.0984103646 + - -0.2416478976 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index f49ff81aa0..aa2dd15c1f 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 86.29778995841916 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.253817191 + - -4.9532e-06 + - -3.73521e-05 + - - -0.1156175547 + - 2.95326e-05 + - -8.74248e-05 + - - -1.3324832515 + - 6.15559e-05 + - -0.0001342557 + - - 1.8028762972 + - 0.9298563913 + - -2.07304e-05 + - - 1.8028305968 + - -0.9298933411 + - -2.08201e-05 + - - -2.3952063751 + - 9.09833e-05 + - -0.0001810534 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynylidyne.yml b/input/reference_sets/main/2-Propynylidyne.yml index c5aaea3753..de9b5718ae 100644 --- a/input/reference_sets/main/2-Propynylidyne.yml +++ b/input/reference_sets/main/2-Propynylidyne.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p1 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 174.25548027642716 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1447465854 + - -0.0010524717 + - 0.0 + - - -0.09083695 + - 0.0001698443 + - 0.0 + - - -1.4221981351 + - 0.0002010303 + - 0.0 + - - 2.2097309984 + - 0.0040895832 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + symbols: + - C + - C + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index dc8afc3f9d..5fc514f2c2 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.634747433223676 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.8037669211 + - -1.5176975877 + - 0.2245786874 + - - -0.794839241 + - -0.0054230105 + - 0.0109333768 + - - -0.8687830345 + - 0.7100482417 + - 1.3584915527 + - - -2.0019100301 + - 0.3918992922 + - -0.8429760706 + - - 0.4602709301 + - 0.4246691491 + - -0.7622417099 + - - 2.0683448379 + - 0.0798647591 + - 0.0122764108 + - - -1.7380507955 + - -1.8282450825 + - 0.6964819934 + - - 0.0160924792 + - -1.8297390937 + - 0.8730870412 + - - -0.7151027091 + - -2.0502175687 + - -0.7262008338 + - - -0.8906296848 + - 1.7945095436 + - 1.2234567884 + - - -1.7756103915 + - 0.4196334478 + - 1.8929357896 + - - -0.0102744512 + - 0.4620970345 + - 1.9834171242 + - - -2.0162263872 + - 1.4690115064 + - -1.0257116595 + - - -2.9325964678 + - 0.1240426101 + - -0.3389665311 + - - -1.9844315761 + - -0.1162599299 + - -1.8099573856 + - - 0.4498487091 + - 1.5087286386 + - -0.8955593419 + - - 0.4559597231 + - -0.0181046221 + - -1.7591782915 + - - 2.1016739253 + - -1.2342691387 + - -0.2429422852 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index bbcc25c13b..6007a5cf24 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -72.66396641720122 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8877590555 + - -0.55594052 + - 0.0003534396 + - - 0.6916983235 + - 0.3459358288 + - -0.0002410681 + - - 0.7445629762 + - 1.5503361426 + - -0.0004085203 + - - -0.691716373 + - -0.3459845781 + - -0.0002404806 + - - -0.744632296 + - -1.5503804776 + - -0.0004083902 + - - -1.8877020725 + - 0.5559937555 + - 0.0003533599 + - - 1.8550089119 + - -1.2130968872 + - -0.869513464 + - - 2.7943282167 + - 0.0423757316 + - -0.0035359883 + - - 1.8586302572 + - -1.2061531495 + - 0.8756420016 + - - -2.7943701821 + - -0.0421688111 + - -0.0035540801 + - - -1.8584595529 + - 1.2062032633 + - 0.87564082 + - - -1.8548166931 + - 1.213167615 + - -0.8694955097 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 0970549e2b..200048c1d6 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.507164540483352 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0568205109 + - -1.2528095818 + - 0.2171993457 + - - -1.3718196544 + - -0.5784634133 + - -0.1803266935 + - - -1.1710485413 + - 0.8956831736 + - 0.0597570361 + - - 0.10011828 + - 1.2746939704 + - 0.0850023375 + - - 1.2643386671 + - -0.0330477608 + - -0.0920664683 + - - 0.1488108319 + - -2.1585562593 + - -0.3479729203 + - - -0.0517266369 + - -1.4891833523 + - 1.2817544923 + - - -2.205874755 + - -0.9906148669 + - 0.3889685126 + - - -1.5880643269 + - -0.7464735525 + - -1.2419085134 + - - -1.9970811672 + - 1.5902807382 + - 0.1280112584 + - - 0.4619399398 + - 2.2886865724 + - 0.1744185082 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index 29699baa5f..530db1b7f6 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.69320630058504 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9727823989 + - -1.1824995118 + - 0.8500237306 + - - -0.7000435535 + - -0.3216315034 + - -0.3819567139 + - - -1.8024936072 + - 0.7213527045 + - -0.5478562049 + - - 0.7000386451 + - 0.321630151 + - -0.3819522096 + - - 1.8024962439 + - -0.7213447037 + - -0.5478574565 + - - 0.9727769215 + - 1.1824906603 + - 0.8500327413 + - - -1.9294876521 + - -1.6979644867 + - 0.7484922497 + - - -0.2045931742 + - -1.9415279356 + - 1.0025886191 + - - -1.0270749784 + - -0.57026352 + - 1.7527901077 + - - -0.7342496397 + - -0.9776686456 + - -1.2598590591 + - - -1.8624353843 + - 1.3776402134 + - 0.3229814113 + - - -2.7763145899 + - 0.2412985629 + - -0.6607151702 + - - -1.6304272221 + - 1.3448701215 + - -1.4275889071 + - - 0.7342587296 + - 0.9776736797 + - -1.2598504601 + - - 1.8625582632 + - -1.3775531717 + - 0.3230313438 + - - 2.7762862778 + - -0.2412617748 + - -0.6608590108 + - - 1.6303696292 + - -1.3449457022 + - -1.4275191852 + - - 1.026571932 + - 0.5703128861 + - 1.7528686709 + - - 0.2048605549 + - 1.9418515707 + - 1.0023176866 + - - 1.9297237482 + - 1.6975514215 + - 0.7487183809 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index eff2ad071b..ebbdada577 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.061318789706885 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0047010314 + - -1.3418112046 + - 0.0001442265 + - - -1.2401763169 + - -1.32439e-05 + - -9.92132e-05 + - - -0.0047446278 + - 1.3418036641 + - 0.0001434279 + - - 1.3305490477 + - 0.6611614652 + - -8.48166e-05 + - - 1.3305737832 + - -0.6611299231 + - -8.73579e-05 + - - -0.1354855074 + - -1.9706510103 + - -0.881881141 + - - -0.1353250184 + - -1.9702467941 + - 0.8824883659 + - - -0.1353731305 + - 1.9702435515 + - 0.88248441 + - - -0.1355276443 + - 1.9706418077 + - -0.8818840662 + - - 2.2372070266 + - 1.2535766884 + - -0.0001546572 + - - 2.237262314 + - -1.2534963498 + - -0.0001583798 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 2bfd2bf764..30f2619128 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.777697767091123 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4277244663 + - 1.1681458595 + - 0.1745413703 + - - 0.9746703922 + - 0.9922182538 + - -0.236153102 + - - 0.6094568786 + - -0.7699455117 + - -0.3909789185 + - - 0.7293765471 + - -1.34999496 + - 0.9744003048 + - - -1.1753181018 + - -0.6175067996 + - -0.737075903 + - - -1.9346399612 + - 0.0003702246 + - 0.3879982126 + - - -2.6902136551 + - 1.0815673582 + - 0.2645919592 + - - 2.6575959055 + - 2.2252213229 + - 0.3071369507 + - - 3.1053165375 + - 0.7645283055 + - -0.5790942747 + - - 2.6175101452 + - 0.6542659879 + - 1.116231811 + - - 0.7629802422 + - 1.4460634038 + - -1.2076509787 + - - 0.2904344971 + - 1.4038144462 + - 0.5064937976 + - - -1.4894903272 + - -1.649872559 + - -0.9055901717 + - - -1.283201037 + - -0.0641373841 + - -1.6723222269 + - - -1.8275410777 + - -0.4896600363 + - 1.3494770229 + - - -2.8065911571 + - 1.587921578 + - -0.6873693228 + - - -3.2266750063 + - 1.4921734238 + - 1.1097324281 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index 8f3e358898..1d295bd1f5 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.81050607721756 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3920132479 + - -1.4192561459 + - -0.3145925176 + - - -1.1508506062 + - -0.0390088865 + - 0.2901354896 + - - -2.475965002 + - 0.6744270804 + - 0.5394257818 + - - -0.254590644 + - 0.8281746983 + - -0.5930087547 + - - 1.110325728 + - 0.2399324522 + - -0.9268166242 + - - 2.1955960765 + - -0.0477390764 + - 0.5040772864 + - - -2.0730888191 + - -2.0011338377 + - 0.3084520503 + - - -0.4702611924 + - -1.9948330089 + - -0.4175200539 + - - -1.8431224667 + - -1.3307218689 + - -1.3072025126 + - - -0.6495459983 + - -0.1653587638 + - 1.2553873587 + - - -3.1147827642 + - 0.0981936209 + - 1.2105590673 + - - -3.0192090529 + - 0.8147622191 + - -0.3991820731 + - - -2.3183986507 + - 1.6582646806 + - 0.9850168654 + - - -0.7778875339 + - 1.0197266279 + - -1.5382375883 + - - -0.1109715266 + - 1.7976570824 + - -0.1083150082 + - - 1.0237990526 + - -0.6851377835 + - -1.4947354804 + - - 1.6716596222 + - 0.9376916806 + - -1.5487702075 + - - 1.5308347382 + - -1.0909006171 + - 1.0184507495 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index bab2e63703..19b08f2e6d 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.243805349782242 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1670815726 + - 1.605319648 + - 0.4194248105 + - - 0.4406924887 + - 0.2783374522 + - 0.590888089 + - - 1.3241965535 + - -1.0672915705 + - -0.2754322726 + - - -1.057620424 + - 0.3605527568 + - 0.256439036 + - - -1.3345907145 + - 0.6442457483 + - -1.216194055 + - - -1.8036239898 + - -0.8886032944 + - 0.7108933721 + - - 1.2070139109 + - 1.9030479754 + - -0.6295224445 + - - 0.6522861227 + - 2.393721708 + - 0.9737971393 + - - 2.1910189618 + - 1.535301588 + - 0.7836003557 + - - 0.5225739622 + - -0.0256260749 + - 1.6385199432 + - - 1.4333713194 + - -0.4472413669 + - -1.4590611925 + - - -1.4336409572 + - 1.2098343637 + - 0.8406148315 + - - -1.014326939 + - -0.1955966208 + - -1.8362199805 + - - -2.4045746809 + - 0.783218616 + - -1.3781561264 + - - -0.8287501438 + - 1.5445680012 + - -1.5678521472 + - - -2.8765081451 + - -0.7788746975 + - 0.5443578189 + - - -1.6452291973 + - -1.0821125549 + - 1.7741565996 + - - -1.462012668 + - -1.7626896735 + - 0.153974049 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index 6cd485cac0..e8aa840ed9 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.55831492261914 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9413788724 + - -0.5153730706 + - 0.443306577 + - - 0.7441852979 + - 0.2598427145 + - -0.0508825674 + - - -0.6218713057 + - -0.2320774937 + - 0.4037134263 + - - -1.0671903005 + - -1.3493557243 + - -0.5485505045 + - - -1.6399009892 + - 0.8980670058 + - 0.4384608947 + - - 0.8650623765 + - 1.2156317057 + - -0.7797821074 + - - 2.8233686289 + - -0.255591429 + - -0.1362694812 + - - 1.761331437 + - -1.5905451892 + - 0.4041936842 + - - 2.1121306205 + - -0.2562368575 + - 1.4914856959 + - - -0.5029854823 + - -0.6614241321 + - 1.4041001811 + - - -0.3471402151 + - -2.1678493629 + - -0.5907920121 + - - -2.0235813301 + - -1.7606448126 + - -0.2243064328 + - - -1.191578757 + - -0.9514752077 + - -1.5571405382 + - - -1.7472346045 + - 1.3399214179 + - -0.5517492569 + - - -1.3324616117 + - 1.6900120492 + - 1.1217377187 + - - -2.6119571478 + - 0.5221592882 + - 0.7607103431 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index f7bf715b6e..bd8c23993e 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.469587474149346 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.572589757 + - -0.0278115847 + - 0.0002443998 + - - 1.2625202469 + - 0.7438873991 + - -0.0003706331 + - - -1.0149e-06 + - -0.0812326219 + - -5.85692e-05 + - - -1.2625193889 + - 0.7438901089 + - 0.000269006 + - - -2.5725883692 + - -0.0278105397 + - -6.07279e-05 + - - -2.4764e-06 + - -1.4089927916 + - -6.36812e-05 + - - 2.6591208267 + - -0.6643191305 + - -0.8815379026 + - - 3.4192086315 + - 0.6590181659 + - 5.1806e-05 + - - 2.6587592884 + - -0.6634249708 + - 0.882709491 + - - 1.2291196825 + - 1.4108083302 + - 0.8684433691 + - - 1.2293289793 + - 1.4097794525 + - -0.8699854997 + - - -1.229222946 + - 1.4106833711 + - -0.8686477161 + - - -1.2292200429 + - 1.4099083505 + - 0.8697821467 + - - -2.6589383827 + - -0.6634785772 + - -0.8824680445 + - - -2.658936065 + - -0.6642644105 + - 0.8817787394 + - - -3.4192094519 + - 0.6590164077 + - 0.0002614109 + - - 0.9199554064 + - -1.9776512477 + - -0.0002414542 + - - -0.9199584532 + - -1.9776555615 + - 9.48878e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 9945d7bced..1a824f89b3 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.332551075603686 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1225843544 + - 0.0257209877 + - 3.22163e-05 + - - 0.6318236957 + - 0.0252371512 + - -6.83459e-05 + - - -0.025793687 + - -1.0992797029 + - -5.2628e-05 + - - -1.3699015445 + - -0.7631426368 + - 3.54649e-05 + - - -1.4769771835 + - 0.5685109247 + - 3.35636e-05 + - - -0.2567671654 + - 1.1414225355 + - -2.61737e-05 + - - 2.5070682515 + - 0.5422971978 + - -0.8797030674 + - - 2.5069067462 + - 0.5382255936 + - 0.8822315601 + - - 2.4933119385 + - -0.9968238464 + - -0.0022403292 + - - -2.4795866959 + - 0.9622602712 + - 5.10874e-05 + - - -0.0119142821 + - 2.1887902045 + - -8.21369e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index 6e099d9ee9..f061562580 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.873560179323444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4642792909 + - -0.1941909343 + - -2.8924e-06 + - - 0.9743703277 + - -0.0273650237 + - 4.4199e-06 + - - 0.0762778018 + - -1.0510972077 + - 3.5063e-06 + - - -1.5434111741 + - -0.4960050803 + - -1.733e-06 + - - -1.0381082848 + - 1.1368424776 + - -1.0772e-06 + - - 0.3169602164 + - 1.2404036539 + - 1.9652e-06 + - - 2.742269533 + - -1.2473885989 + - 0.0001246731 + - - 2.9108844404 + - 0.2729329389 + - 0.8794691644 + - - 2.9108505372 + - 0.2727082289 + - -0.8796123722 + - - 0.2902753063 + - -2.1083888822 + - 6.5799e-06 + - - -1.7646338305 + - 1.9329101167 + - -6.992e-07 + - - 0.842256687 + - 2.1857496868 + - 4.8522e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index 292b139f61..48cecd6719 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.369263028930316 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.4821267307 + - -1.2284112614 + - 0.3002418216 + - - -0.8824227983 + - -1.0091642509 + - -0.3262932009 + - - -1.4343243668 + - 0.3416543397 + - 0.1236054601 + - - -0.3385546941 + - 1.3691165243 + - 0.0657564125 + - - 0.9387543321 + - 1.0332584183 + - -0.082310268 + - - 1.4206582604 + - -0.2383377093 + - -0.1200065628 + - - 0.4050028476 + - -1.1871985697 + - 1.3931753245 + - - 0.9164619334 + - -2.1847664199 + - 0.0157112022 + - - -0.7739513207 + - -1.0261252221 + - -1.4135529773 + - - -1.5486377905 + - -1.8273330052 + - -0.0479567433 + - - -2.2642513145 + - 0.6456510214 + - -0.51811385 + - - -1.8423806368 + - 0.2670181997 + - 1.1367119163 + - - -0.5842816926 + - 2.4218454489 + - 0.1025826554 + - - 1.7332966688 + - 1.7588876011 + - -0.1945063765 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index 3febaed679..c9d2437e1f 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {6,S} 10 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.55989972053452 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2122937382 + - -0.1862646856 + - 0.0 + - - 1.0463832848 + - -0.0056896068 + - 0.0 + - - 0.053619757 + - 1.1502014112 + - 0.0 + - - 0.0417392733 + - -0.9643401547 + - 0.0 + - - -0.9524754296 + - 0.0317174201 + - 0.0 + - - -2.2519301479 + - -0.1554716414 + - 0.0 + - - 0.0897159318 + - 1.7686373948 + - -0.894022622 + - - 0.0897159318 + - 1.7686373948 + - 0.894022622 + - - -2.9164437683 + - 0.6950545638 + - 0.0 + - - -2.6688376616 + - -1.152034722 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index fbc204afd1..8843e9939e 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.434139737253105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4307435062 + - -0.1665889805 + - -2.56236e-05 + - - 0.9427207919 + - -0.0375787237 + - 4.40876e-05 + - - 0.04576767 + - -1.0592281087 + - 3.43547e-05 + - - -1.5520865395 + - -0.4463548212 + - -1.86722e-05 + - - -0.9117529681 + - 1.1442646193 + - -4.8115e-06 + - - 0.3804143231 + - 1.2194599789 + - 2.26708e-05 + - - 2.7353163414 + - -1.2118953621 + - 0.00098856 + - - 2.8529605897 + - 0.3223970841 + - 0.8783540185 + - - 2.8527444222 + - 0.3205812427 + - -0.8795290339 + - - 0.2469934116 + - -2.11762323 + - 4.57306e-05 + - - -1.5624043943 + - 2.0067847127 + - -7.2588e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index d5750ebd9b..9df50a8f2a 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.68174612198969 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.2226913741 + - -0.1508237563 + - 0.0 + - - 2.0796656915 + - -0.0439055976 + - 0.0 + - - 0.647573186 + - 0.0456476067 + - 0.0 + - - -0.1780404517 + - -1.038072169 + - 0.0 + - - -1.7961346259 + - -0.5125940523 + - 0.0 + - - -1.250028904 + - 1.117304444 + - 0.0 + - - 0.0337600058 + - 1.273016426 + - 0.0 + - - 0.0987523163 + - -2.0787149326 + - 0.0 + - - -1.9507750913 + - 1.9390253764 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index 6da670bdc8..ad1dd50610 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.66791894727885 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1492567652 + - 0.0070917091 + - -0.0064258622 + - - 0.6675963108 + - 0.1089248985 + - -0.000426668 + - - -0.017885514 + - 1.1703896428 + - -0.0256108522 + - - -1.4266386911 + - 0.7657289157 + - 0.0293116135 + - - -1.3912276337 + - -0.7712127438 + - -0.0402575146 + - - 0.013067978 + - -1.0856730105 + - 0.0436247963 + - - 2.4799508135 + - -0.565602671 + - -0.8729348721 + - - 2.582270847 + - 1.0021679861 + - -0.0341631709 + - - 2.4881039941 + - -0.5191605708 + - 0.8861832005 + - - -1.8729815432 + - 1.1324262727 + - 0.9551945466 + - - -1.9777199567 + - 1.2087655281 + - -0.7997234372 + - - -1.7711541623 + - -1.1659419474 + - -0.9827886759 + - - -1.9017357259 + - -1.2631946903 + - 0.7853005915 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index 793b8e16ea..d5c4a6afa5 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.46187293340498 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0959912043 + - 0.0141399008 + - 6.07949e-05 + - - 0.615276598 + - 0.1109005785 + - -0.0001090644 + - - -0.2545012839 + - 1.1482347389 + - -5.39553e-05 + - - -1.524593283 + - 0.513582435 + - 6.94414e-05 + - - -1.424563217 + - -0.7822188704 + - 3.94399e-05 + - - -0.0638508041 + - -1.0456639621 + - -6.46748e-05 + - - 2.4445630991 + - -0.5275044566 + - -0.8794665851 + - - 2.4448611698 + - -0.5206885488 + - 0.8836618872 + - - 2.534726968 + - 1.0092088597 + - -0.0037994402 + - - -0.0275401105 + - 2.1992562179 + - -9.34454e-05 + - - -2.5069015875 + - 0.9594257982 + - 0.0001356036 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index fd91ee17da..acb982f268 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.22568691031637 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1633561962 + - -0.1480308398 + - -2.18723e-05 + - - -0.232650515 + - 0.3978822253 + - -2.85204e-05 + - - -1.2272836619 + - -0.2769435423 + - 5.9295e-06 + - - 1.6971694852 + - 0.2228500526 + - 0.8779056017 + - - 1.6981317855 + - 0.2247741532 + - -0.8765300683 + - - 1.1505321145 + - -1.2353705947 + - -0.0011415726 + - - -0.3117981776 + - 1.5041864142 + - 2.09591e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index d76f44e9ce..d1160618f6 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.4023034292882013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8314697857 + - -0.0931749342 + - 6.9858e-06 + - - 0.415722244 + - 0.37238931 + - -2.08967e-05 + - - -0.527353436 + - -0.469121319 + - -1.84543e-05 + - - -1.7719870033 + - 0.168816158 + - 1.08309e-05 + - - 2.3577552734 + - 0.2828184373 + - 0.8791388633 + - - 2.3580790471 + - 0.2836177905 + - -0.8785834037 + - - 1.8704017162 + - -1.1805530859 + - -0.0004648127 + - - 0.189847132 + - 1.4389502954 + - -4.0523e-06 + - - -2.3918652684 + - -0.5667997226 + - 3.94031e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index 109096be1f..b6d9e4f9e7 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -99.22342438664997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3895690603 + - -0.1221765449 + - -0.0001943063 + - - -0.0886160311 + - 0.1256460216 + - -0.000570993 + - - -0.6264273725 + - 1.1997582044 + - 8.17652e-05 + - - 1.9168331797 + - 0.8258487122 + - -0.0183334905 + - - 1.6637012846 + - -0.6885271163 + - 0.8894487011 + - - 1.6608782773 + - -0.7228323045 + - -0.8676619224 + - - -0.7887315822 + - -1.030992069 + - -0.00013228 + - - -1.725859279 + - -0.7854352349 + - 0.0015426256 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 436b1bd6bd..7d51eca1a5 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.3772708340958 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2833604571 + - -0.610814849 + - -0.0016921747 + - - -3.4987e-06 + - 0.1845486109 + - -6.81906e-05 + - - 2.24882e-05 + - 1.3918699601 + - 1.29587e-05 + - - -1.2833840526 + - -0.610779009 + - 0.0016655549 + - - 2.1353112248 + - 0.0566567975 + - -0.0983428219 + - - 1.3636080623 + - -1.1754973452 + - 0.9298362784 + - - 1.2802703464 + - -1.3375175933 + - -0.8160957821 + - - -1.3628633763 + - -1.1771755614 + - -0.928875847 + - - -2.1354093369 + - 0.0568506119 + - 0.0965396128 + - - -1.2809342607 + - -1.3360051075 + - 0.8174037524 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index fb599dfa41..9c4b700308 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.47847398130851 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3510696016 + - -0.3579670001 + - -2.9528e-05 + - - -0.0830763857 + - 0.1198024537 + - -0.0001157336 + - - -0.3601097225 + - 1.3158420001 + - -2.379e-06 + - - -1.1287692773 + - -0.8657293051 + - 4.611e-06 + - - 2.0192022658 + - 0.4987363182 + - -0.004417468 + - - 1.5453998047 + - -0.9780353579 + - -0.8769022754 + - - 1.5473041627 + - -0.970034517 + - 0.8820686264 + - - -2.1551829283 + - -0.5292029803 + - 0.0003489683 + - - -0.9111891568 + - -1.9248363554 + - -0.000234916 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index 10ac38603c..e2281cc68e 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.61933331533819 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3158069044 + - -0.9928961839 + - 7.45157e-05 + - - 0.4694065836 + - 0.2406599847 + - 0.0001738821 + - - 0.8273763156 + - 1.3649175973 + - -4.44606e-05 + - - -1.2854747323 + - -0.1479961468 + - -7.3867e-06 + - - 1.0824446778 + - -1.5881240173 + - -0.8818446864 + - - 2.3646420609 + - -0.7079140732 + - 0.0047286117 + - - 1.0756922572 + - -1.5939509957 + - 0.8761069464 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 4aff6712cb..a133d075e9 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.2804057014834163 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1647236343 + - -0.0982583775 + - 1.8977e-06 + - - -0.2472651951 + - 0.4321836987 + - 3.81e-06 + - - -1.2538437061 + - -0.174105128 + - -8.602e-07 + - - 1.6785343483 + - 0.2895026399 + - -0.8783372227 + - - 1.1688260985 + - -1.189918213 + - 0.0001213027 + - - 1.6786385671 + - 0.2897046704 + - 0.8781885552 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 72de50fba5..b5820247b3 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.66533660495956 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 3.3443e-06 + - 0.597758051 + - - -0.0 + - -3.3443e-06 + - -0.597758051 + - - -1.0e-10 + - -7.2204e-06 + - 1.6611893439 + - - 1.0e-10 + - 7.2204e-06 + - -1.6611893439 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index 9c047119be..ab6fdd94f6 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -27,6 +27,150 @@ adjacency_list: | 25 H u0 p0 c0 {10,S} 26 H u0 p0 c0 {10,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.73971868478438 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9238364201 + - 0.6247407366 + - 1.3717405972 + - - 0.4023352875 + - 1.2020758465 + - 0.8653163642 + - - 1.4888792703 + - 0.1244140634 + - 0.9456426131 + - - 1.089911566 + - -1.0774100034 + - 0.0826558573 + - - -0.2378783635 + - -1.649234067 + - 0.5910851003 + - - -1.3285000619 + - -0.5756832378 + - 0.509608987 + - - -1.4890024984 + - -0.1241100439 + - -0.9456358856 + - - -0.1638741242 + - 0.4509370371 + - -1.4577059334 + - - 0.2379656444 + - 1.6492387707 + - -0.5910647534 + - - 0.9239380459 + - -0.6251156669 + - -1.3716965794 + - - -1.7039927857 + - 1.3916772295 + - 1.3340003938 + - - -0.8229032605 + - 0.3170906343 + - 2.4173905 + - - 0.6891369173 + - 2.0583734516 + - 1.4819399916 + - - 1.6267145444 + - -0.191241488 + - 1.9846383079 + - - 2.4451532162 + - 0.5308543106 + - 0.6012113437 + - - 1.8664024684 + - -1.845109178 + - 0.1416448964 + - - -0.5243124398 + - -2.519037047 + - -0.0086168467 + - - -0.1261239052 + - -1.99112226 + - 1.6249201605 + - - -2.2749192923 + - -0.9856599185 + - 0.8730354748 + - - -1.7955272247 + - -0.9703981053 + - -1.568457116 + - - -2.2767572077 + - 0.6325714135 + - -1.0170004169 + - - -0.2806447505 + - 0.7723911304 + - -2.4963408799 + - - -0.524540027 + - 2.4316831607 + - -0.6583316494 + - - 1.1758936214 + - 2.0779071288 + - -0.9581368101 + - - 0.6550040828 + - -1.4794507929 + - -2.0009654113 + - - 1.8717859653 + - -0.2296502818 + - -1.7506101427 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 1b9629738f..46b44cb132 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.90370721362877 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.624e-07 + - -1.829e-07 + - 1.3001794078 + - - 3.1791e-06 + - 2.5926e-06 + - 6.7e-09 + - - -2.966e-07 + - -6.324e-07 + - -1.3001793955 + - - 0.9285438195 + - -0.0 + - 1.8566360397 + - - -0.9285518216 + - -4.1375e-06 + - 1.8566255608 + - - -2.205e-07 + - -0.9285510353 + - -1.8566265804 + - - -4.4979e-06 + - 0.9285445086 + - -1.8566351338 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index dac94755ed..c1ed5ab8e4 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.94710299609369 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2184530511 + - 0.0 + - 0.1968885009 + - - 0.0 + - 0.0 + - -0.4463600507 + - - -1.2184530511 + - -1.89e-08 + - 0.1968885009 + - - 1.2733676725 + - 0.0 + - 1.2780953597 + - - 2.1473381663 + - 0.0 + - -0.3542461414 + - - 0.0 + - 0.0 + - -1.5321994746 + - - -2.1473381663 + - 2.619e-07 + - -0.3542461414 + - - -1.2733676725 + - -2.094e-07 + - 1.2780953597 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index d15377cc36..be914ca2d3 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.10272329996748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1412772202 + - - -0.8041943049 + - -0.0 + - -0.4944702708 + - - 0.8041943049 + - 0.0 + - -0.4944702708 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index 6f055123af..e40c094385 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.80584990050596 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7252541279 + - 0.0695045682 + - 0.0 + - - 0.6532017699 + - -0.090956344 + - 0.0 + - - -1.2421913338 + - -0.0989357727 + - 0.9315507448 + - - -1.2421913338 + - -0.0989357727 + - -0.9315507448 + - - 1.1317473038 + - 0.2087684883 + - -0.8343420245 + - - 1.1317473038 + - 0.2087684883 + - 0.8343420245 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index ee66aa49ee..b527a175d4 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 179.88487927096213 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6721138574 + - - 0.0 + - 0.0 + - -0.5977604391 + - - 0.9421579054 + - 0.0 + - 1.2078466247 + - - -0.9421579054 + - -4.59e-08 + - 1.2078466247 + - - -0.8654154089 + - 0.0 + - -1.1320265498 + - - 0.8654154089 + - -6.05e-08 + - -1.1320265498 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index d58fac93a2..44822b2299 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.335416856168035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.49741e-05 + - 3.0676e-05 + - -0.1128768872 + - - 0.1717456763 + - -0.9245787457 + - 0.2633179809 + - - 0.7150671173 + - 0.6108431531 + - 0.2633953695 + - - -0.8867079749 + - 0.3135208607 + - 0.2634248597 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 07f594cb84..f8702baf6a 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 150.87650797168172 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 9.1337e-06 + - -4.07975e-05 + - 3.42847e-05 + - - 0.7696641706 + - -0.6748829163 + - -0.0120518323 + - - 0.3256316032 + - 0.8811242048 + - 0.4064760534 + - - -0.3242986519 + - 0.1649800647 + - -0.956651205 + - - -0.7710610579 + - -0.3709357707 + - 0.5619869908 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index c6b61196fc..f682f2a88c 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.772301959396234 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.325210123 + - 2.48282e-05 + - 0.0744606366 + - - -0.9300634138 + - 6.4431e-06 + - 0.010298761 + - - -0.2199976225 + - -1.2003380108 + - 0.0065834819 + - - 1.1649945108 + - -1.1952748123 + - -0.0038491878 + - - 1.8702735899 + - -7.7246e-06 + - -0.0093539474 + - - 1.1650048175 + - 1.1952673482 + - -0.003843332 + - - -0.219985687 + - 1.2003455381 + - 0.0065967961 + - - -2.7651358413 + - 0.8338916945 + - -0.2803669448 + - - -2.765129928 + - -0.8340428729 + - -0.2799015799 + - - -0.7611967391 + - -2.1395654582 + - 0.0167252217 + - - 1.6979223806 + - -2.137851114 + - -0.0077725493 + - - 2.9518896234 + - -1.25757e-05 + - -0.0175469951 + - - 1.6979424614 + - 2.1378382954 + - -0.0077452158 + - - -0.761178266 + - 2.1395755433 + - 0.0167881768 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index dd3b5e0920..88a409e69b 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.561917935012872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.745085574 + - -0.3279475169 + - 0.0003857131 + - - 1.7513132051 + - 0.6774248241 + - -0.0003604182 + - - 0.4505041413 + - 0.2761522751 + - -0.0002138113 + - - 0.0414341758 + - -1.0516073324 + - -0.000229136 + - - -1.3193416135 + - -1.3450552264 + - -5.62966e-05 + - - -2.265960291 + - -0.3371699061 + - 0.0001530983 + - - -1.8441899267 + - 0.9891786987 + - 0.0001553142 + - - -0.4981621755 + - 1.2976283013 + - -3.85994e-05 + - - 3.699657414 + - 0.1909552967 + - 0.0004770431 + - - 2.6757992119 + - -0.9565666442 + - 0.8922382841 + - - 2.6764376067 + - -0.957375659 + - -0.8909427748 + - - 0.7602800967 + - -1.8577649664 + - -0.0003872943 + - - -1.6328349551 + - -2.3814865533 + - -7.89965e-05 + - - -3.320790151 + - -0.5768744027 + - 0.0003214469 + - - -2.5729362295 + - 1.7896792862 + - 0.0003348748 + - - -0.1523379413 + - 2.3229592901 + - -1.69304e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index d3696e7e29..5d126b632b 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.688674012499447 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1435451957 + - - -0.7974709983 + - -0.0 + - -0.5024081849 + - - 0.7974709983 + - 0.0 + - -0.5024081849 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index 86d22663e7..7d725a00c3 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.8041032044695896 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2043967139 + - 0.2432026821 + - 0.0 + - - 1.3237828975 + - 1.320728374 + - 0.0 + - - -0.0410373964 + - 1.0977547723 + - 0.0 + - - -0.5268398654 + - -0.2073409718 + - 0.0 + - - 0.3542268568 + - -1.2814747954 + - 0.0 + - - 1.7232168717 + - -1.0575988431 + - 0.0 + - - -1.9860041061 + - -0.4648366271 + - 0.0 + - - -2.8311541888 + - 0.3935029343 + - 0.0 + - - 3.2721838253 + - 0.422083728 + - 0.0 + - - 1.7088450719 + - 2.3320769045 + - 0.0 + - - -0.7484063599 + - 1.9167368255 + - 0.0 + - - -0.0370479938 + - -2.2927677022 + - 0.0 + - - 2.4119187454 + - -1.8919670666 + - 0.0 + - - -2.2687116103 + - -1.5367937094 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index 5b0eef96eb..8887398e65 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.451756528723216 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1064983175 + - -1.3840764259 + - -0.0002512383 + - - -1.1451514841 + - -0.7842096748 + - -0.0001692298 + - - -1.2516380517 + - 0.5995946759 + - -0.0001016588 + - - -0.106075863 + - 1.3834257734 + - -0.0001163736 + - - 1.1455739639 + - 0.7835589097 + - -0.0001984241 + - - 1.2520605777 + - -0.6002452013 + - -0.0002659351 + - - 0.189398676 + - -2.46360599 + - -0.0003035641 + - - -2.0381395669 + - -1.3960832211 + - -0.0001579315 + - - -2.2276772117 + - 1.067876463 + - -3.79547e-05 + - - -0.188977309 + - 2.462955344 + - -6.40404e-05 + - - 2.0385622319 + - 1.395432237 + - -0.0002098268 + - - 2.2280990853 + - -1.0685281768 + - -0.0003295402 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index db943190e3..bd22b05666 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.2884008204214 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2727269911 + - -0.0830858969 + - -7.23133e-05 + - - 0.50562284 + - -0.0001116833 + - 1.45376e-05 + - - -0.1915962198 + - 1.2030984746 + - -2.77485e-05 + - - -1.5780294136 + - 1.2007131565 + - -1.60466e-05 + - - -2.2804775725 + - 0.0046572811 + - -6.3522e-06 + - - -1.5829233938 + - -1.1947159712 + - 1.46363e-05 + - - -0.1972332827 + - -1.2012704902 + - 4.55798e-05 + - - 2.4891305189 + - 1.2376563281 + - 0.0009897552 + - - 0.3461606456 + - 2.142830126 + - -8.47642e-05 + - - -2.1107108994 + - 2.1430693308 + - -3.34832e-05 + - - -3.3623949075 + - 0.0071698401 + - -1.08207e-05 + - - -2.1194529319 + - -2.1347894892 + - 3.43144e-05 + - - 0.3414579719 + - -2.1407863902 + - 0.0001143729 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index c49ea73088..f9b0e9af42 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -16,6 +16,90 @@ adjacency_list: | 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.85444376535479 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8267925952 + - -0.0005433905 + - 0.0010043358 + - - 1.126500002 + - 1.204596866 + - 0.0008124843 + - - -0.2511967141 + - 1.2108128034 + - 0.0006842787 + - - -0.9869657491 + - -0.0003294527 + - 0.0007444536 + - - -0.2513732874 + - -1.2115808947 + - 0.0009400581 + - - 1.1263218294 + - -1.2055801801 + - 0.0010672313 + - - -2.3877413727 + - -0.0002624826 + - 0.0006143087 + - - 2.9088391262 + - -0.0006243028 + - 0.001104017 + - - 1.6685115931 + - 2.1417560871 + - 0.0007624156 + - - -0.7924749255 + - 2.1492139398 + - 0.000533887 + - - -0.7927996986 + - -2.1498965469 + - 0.0009901314 + - - 1.6681857974 + - -2.1428247638 + - 0.0012167172 + - - -2.9431764325 + - -0.9272206071 + - 0.0006570269 + - - -2.9431451734 + - 0.9267134763 + - 0.0004695179 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index c8311b8876..583a6128e7 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.48422348617063 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.869538852 + - -1.64311e-05 + - 2.5363e-06 + - - 1.1328657269 + - 1.1917855197 + - 2.053e-07 + - - -0.2423827743 + - 1.2063951492 + - -2.6868e-06 + - - -1.0349240267 + - 2.3309e-05 + - -1.4172e-06 + - - -0.2424011499 + - -1.2063610685 + - -2.6865e-06 + - - 1.1328426844 + - -1.1918077941 + - 2.037e-07 + - - -2.4150684769 + - -5.1539e-06 + - 1.0869e-06 + - - 2.9525606116 + - -2.70786e-05 + - 5.1223e-06 + - - 1.6614119748 + - 2.1429057346 + - 6.644e-07 + - - -0.764909059 + - 2.1592243619 + - -4.2896e-06 + - - -0.7649616793 + - -2.1591706644 + - -4.4676e-06 + - - 1.6613548745 + - -2.1429475202 + - 6.539e-07 + - - -2.9741862561 + - 0.9287730278 + - 9.21e-06 + - - -2.9740954798 + - -0.9288390433 + - 9.6555e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index 831f148224..f4643fd6ac 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.279955549255085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.321775784 + - -0.7404700639 + - 0.0 + - - 0.3155869124 + - -1.0372e-06 + - -1.1300790012 + - - -0.3217706212 + - 0.7404729343 + - 0.0 + - - 0.3155869124 + - -1.0372e-06 + - 1.1300790012 + - - -1.1515043965 + - -1.4246035724 + - 0.0 + - - 1.4010307468 + - -6.3239e-06 + - -1.2138525401 + - - -0.2124125732 + - 1.1884e-06 + - -2.0768513308 + - - -1.151496422 + - 1.4246094067 + - 0.0 + - - 1.4010307468 + - -6.3239e-06 + - 1.2138525401 + - - -0.2124125732 + - 1.1884e-06 + - 2.0768513308 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index a8bfdc35d5..bf8b17a71d 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.086894067293194 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9866897153 + - 0.2166459128 + - 0.8438442579 + - - -1.5144001505 + - -0.1474951114 + - -0.5580213976 + - - -0.151646205 + - -0.8292433863 + - -0.5512953806 + - - 0.9564934638 + - 0.1166801551 + - -0.1216646788 + - - 1.9916469241 + - -0.4609815698 + - 0.5474613142 + - - 0.9384865519 + - 1.304661557 + - -0.3741412243 + - - -1.2898228023 + - 0.9083472264 + - 1.3194855992 + - - -2.9644792433 + - 0.698189138 + - 0.8181476762 + - - -2.0694447062 + - -0.6716839066 + - 1.4750916827 + - - -1.4462716667 + - 0.7511448134 + - -1.1708166133 + - - -2.2378527394 + - -0.812938486 + - -1.0353973362 + - - -0.1644762549 + - -1.7131930185 + - 0.0929729428 + - - 0.1076422719 + - -1.1715576692 + - -1.5573208135 + - - 2.013105059 + - -1.4435915736 + - 0.7449345037 + - - 2.7796348402 + - 0.1113365873 + - 0.7966261479 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index 23e5f779e3..379353365f 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.22654775415059 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.19e-08 + - 1.8e-09 + - 1.6e-09 + - - -8.2e-09 + - -7.0e-10 + - 1.1583612371 + - - -8.2e-09 + - -7.0e-10 + - -1.1583612383 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index da283def74..9c7de8459b 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.81423900754322 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.9456e-06 + - 0.0 + - 1.5477499352 + - - -3.17097e-05 + - 0.0 + - 1.41e-08 + - - 5.9456e-06 + - 0.0 + - -1.5477499405 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index e94923c80c..52d1c476cb 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 C u0 p1 c-1 {2,T} 2 O u0 p1 c+1 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.78648643220781 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.642439562 + - - 0.0 + - 0.0 + - -0.4818296715 + isotopes: + - 12 + - 16 + symbols: + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index ac5f0ddb67..07f7a69f5e 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -142.61736628909367 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086126738 + - -0.0 + - 0.6771937554 + - - 0.0 + - 0.0 + - -0.0991542633 + - - 0.0 + - 0.0 + - -1.3004492162 + - - -1.086126738 + - 0.0 + - 0.6771937554 + - - 1.8470236196 + - -0.0 + - 0.0817136218 + - - -1.8470236196 + - 0.0 + - 0.0817136218 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index 94e0ad93a6..026067557d 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.801432148792625 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.4e-09 + - -1.6769167162 + - - 0.0 + - -1.49e-08 + - -0.5257349885 + - - 0.0 + - 2.4e-09 + - 1.0356089788 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index a40e4d93db..c6016062c7 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.251081198513708 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5622927484 + - - 0.0 + - 0.0 + - -1.0621085248 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 1c818d3245..7715f3741b 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.505642851837745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5002397687 + - - 0.0 + - 0.0 + - -1.0630095085 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index b1b4b11adc..6eb0c7fe5f 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.2363867350987 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3949116087 + - -0.0 + - 0.1799906798 + - - 0.0 + - 0.0 + - -0.764959103 + - - -1.3949116087 + - 0.0 + - 0.1799906798 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index b680692cc0..95e70e6728 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.596529846794745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 6.84e-08 + - -2.15332e-05 + - 1.8107265552 + - - -3.51e-08 + - 8.99441e-05 + - 0.6149468496 + - - 6.0e-10 + - -1.63184e-05 + - -1.0251420719 + - - -2.101e-07 + - -0.0001330519 + - 2.8733747944 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index 1779dfd7b4..d843e9ffbe 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.56067708501063 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2668120981 + - -0.0038379933 + - 7.42466e-05 + - - 1.5735160414 + - 1.19796298 + - 3.51527e-05 + - - 0.1865081457 + - 1.2082302858 + - -4.17133e-05 + - - -0.4942528507 + - 0.0021701918 + - -7.76064e-05 + - - 0.1812711562 + - -1.2068285873 + - -4.23828e-05 + - - 1.568300193 + - -1.2026192372 + - 3.42245e-05 + - - -2.2337820036 + - 0.0058557515 + - -0.0001622425 + - - 3.3488189883 + - -0.0061956132 + - 0.0001367427 + - - 2.1125029686 + - 2.1363555048 + - 6.59694e-05 + - - -0.3653477336 + - 2.137498558 + - -7.09971e-05 + - - -0.3745955276 + - -2.1337011167 + - -7.21465e-05 + - - 2.1031852515 + - -2.1433582048 + - 6.40521e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index 3494e985e2..80036ae4ef 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.770836779979245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3230764104 + - -0.0601127549 + - 0.0 + - - -1.0238363263 + - 0.5202092348 + - -0.0 + - - -1.7877010458 + - -0.3924696305 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index a56b3cfe97..dd4bda2030 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.883389689174496 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.59955331 + - -0.3555850321 + - 3.1365e-06 + - - 0.477633466 + - 0.6572447006 + - 3.5395e-06 + - - -1.1248875305 + - -0.1511768975 + - 4.36e-08 + - - 2.5602066307 + - 0.1632436729 + - -0.0005045688 + - - 1.549713741 + - -0.9904246328 + - 0.8836975314 + - - 1.5491218371 + - -0.9910277271 + - -0.8832239414 + - - 0.5004629098 + - 1.2891426876 + - 0.8839741768 + - - 0.5004622444 + - 1.2891152461 + - -0.8839839945 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index abfb5dd900..c59c969c1a 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.225572708516097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001031249 + - -0.0007485688 + - 0.4590745316 + - - 1.6584356545 + - -0.2547437245 + - -0.0843574687 + - - -1.0503071738 + - -1.3076461783 + - -0.0841943646 + - - -0.6085560383 + - 1.5626397071 + - -0.0841440781 + - - 0.0010809841 + - 0.0002447397 + - 1.5413833034 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index e99cccf665..1d20a7842b 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.7628386038374777 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0224038825 + - -0.0557697815 + - -0.0 + - - -0.7025344419 + - 0.4470017332 + - 0.0 + - - -1.6457074189 + - -0.2167405142 + - -0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index 26115b1c13..004c9e4a24 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.588209610197516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1247767926 + - 9.0653e-06 + - 7.187e-06 + - - 0.6563712109 + - 1.1218e-05 + - -5.1386e-06 + - - -1.4698413586 + - -0.5156188403 + - -0.8901017492 + - - -1.4696501443 + - -0.5133817104 + - 0.8914224997 + - - -1.4701583268 + - 1.0287554538 + - -0.0012765167 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index 13514edaa8..3afcab167d 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.242970838388366 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1097509256 + - -0.0003277862 + - 0.0 + - - 0.5814008327 + - 2.65173e-05 + - 0.0 + - - -1.6126530631 + - 0.0007579607 + - 0.9509743351 + - - -1.6126530631 + - 0.0007579607 + - -0.9509743351 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 3439814a34..5ad9eb5083 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.23739047783981 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1709385492 + - 0.1763143411 + - -0.0 + - - -0.5031634975 + - -0.0109430036 + - 0.0 + - - 1.528148162 + - -0.8718549847 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index 37134098b4..ca00ed720d 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.96513410543574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6565274857 + - -0.3810700097 + - -0.0662056951 + - - 0.5475642659 + - 0.809779638 + - 0.4256186799 + - - -0.5475685844 + - 0.8097667466 + - -0.4256233518 + - - -1.6565254535 + - -0.3810694654 + - 0.0662078936 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index 1542e5037d..f399108773 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -169.93650113793007 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.347395845 + - 1.15715e-05 + - 6.60933e-05 + - - 0.8087942708 + - 1.1690164487 + - 0.4273626978 + - - 0.8080996402 + - -0.2143234785 + - -1.2262799169 + - - 0.8087422732 + - -0.9547886815 + - 0.7985166065 + - - -1.406770631 + - 4.65866e-05 + - 0.0001887619 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index 7330bd49f5..1514c16b24 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.05949087474967 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -9.503e-07 + - -1.2609440864 + - - 0.0 + - 2.2661e-06 + - -0.0385877697 + - - 0.0 + - -8.681e-07 + - 1.1322669029 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 6a83827c5e..2490a587fd 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.144746352246729 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1124777254 + - 0.1094862136 + - -0.0 + - - -0.1821628158 + - 0.0072068279 + - 0.0 + - - -1.332131963 + - -0.021491239 + - 0.0 + - - 1.5180788334 + - -0.7686920032 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index 736f5bfd9f..ea5062cdc3 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.378320774414339 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -5.36797e-05 + - 1.1131323106 + - - 0.0 + - 0.0001692986 + - -0.1525259784 + - - -0.0 + - -7.60963e-05 + - -1.3004335606 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index 13f3d306ac..9aed48bdf1 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u0 p1 c-1 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.70720063631259 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6290567936 + - - 0.0 + - 0.0 + - -0.5391915374 + isotopes: + - 12 + - 14 + symbols: + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 767bbbc4ac..95d77bbc14 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.48793753481346 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -7.83649e-05 + - 0.9759566357 + - - 0.0 + - 0.0005376626 + - -0.6575117499 + - - -0.0 + - -0.0002705391 + - -1.8065989011 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index bee6334d62..5df5421c12 100644 --- a/input/reference_sets/main/Cyanogen.yml +++ b/input/reference_sets/main/Cyanogen.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,T} {4,S} 4 C u0 p0 c0 {2,T} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.97768914852628 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.7576e-06 + - 3.2685e-06 + - 1.8417372894 + - - -6.9985e-06 + - -3.4812e-05 + - 0.6942834234 + - - -2.3504e-06 + - 6.46982e-05 + - -0.6942834314 + - - 3.2557e-06 + - -2.88852e-05 + - -1.8417372825 + isotopes: + - 14 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 128abf5553..0fea4767b9 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.42866657808976 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0761767707 + - 0.0 + - -0.1334618025 + - - 0.0 + - -1.0761767707 + - 0.1334618025 + - - -1.0761767707 + - -0.0 + - -0.1334618025 + - - -0.0 + - 1.0761767707 + - 0.1334618025 + - - 1.3840137051 + - -5.29574e-05 + - -1.1799675428 + - - 1.9666520023 + - 0.0001592317 + - 0.493570737 + - - 0.0001592317 + - -1.9666520023 + - -0.493570737 + - - -5.29574e-05 + - -1.3840137051 + - 1.1799675428 + - - -1.9666520023 + - -0.0001592317 + - 0.493570737 + - - -1.3840137051 + - 5.29574e-05 + - -1.1799675428 + - - 5.29574e-05 + - 1.3840137051 + - 1.1799675428 + - - -0.0001592317 + - 1.9666520023 + - -0.493570737 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 4e01654896..2aca419c83 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.85505458907345 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6981813664 + - -0.7814783156 + - -3.3649e-06 + - - -0.698287178 + - 0.7814066309 + - 3.3928e-06 + - - 0.8115286641 + - 0.6660271438 + - -4.8296e-06 + - - 0.8115581604 + - -0.6659552255 + - 3.6966e-06 + - - -1.1388180128 + - -1.2383574703 + - -0.8872135606 + - - -1.1388361028 + - -1.2383738204 + - 0.8871892372 + - - -1.138988344 + - 1.238278617 + - -0.8871813028 + - - -1.138965818 + - 1.2382604377 + - 0.8872088759 + - - 1.5978822796 + - 1.4090713072 + - -9.397e-06 + - - 1.5980163165 + - -1.4088804726 + - 1.27783e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index e9a444e7e5..994e96a494 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.942046723827472 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.879362786 + - 0.1057832682 + - 0.0988535657 + - - -0.5253435033 + - 0.0014318452 + - -0.3961462935 + - - 0.4685792315 + - -1.0793164881 + - 0.1040490265 + - - 1.5797342965 + - -0.0097409648 + - 0.0263301608 + - - 0.4763539334 + - 1.0705570025 + - 0.0733667081 + - - -2.4680806811 + - -0.6320206584 + - -0.2671860844 + - - -1.8971627556 + - 0.0376619735 + - 1.1101133338 + - - -0.5624495452 + - -0.0134682774 + - -1.488084835 + - - 0.580237167 + - -1.9934243221 + - -0.4789671571 + - - 0.2471627159 + - -1.3410652582 + - 1.1417058253 + - - 2.3319435163 + - -0.0010832275 + - 0.8124667075 + - - 2.0822024741 + - -0.0249495522 + - -0.9410634471 + - - 0.256250228 + - 1.3606158385 + - 1.1036839698 + - - 0.5894926344 + - 1.9696622374 + - -0.5302408842 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 8f088d2343..6e3b4bec63 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.930010078587866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1391609193 + - -1.4475566302 + - 0.2323100406 + - - -1.3240022295 + - -0.6032122479 + - -0.2323626353 + - - -1.1844430557 + - 0.8442912708 + - 0.2324673754 + - - 0.1391658168 + - 1.4475565756 + - -0.2323088512 + - - 1.3240007201 + - 0.6032084098 + - 0.2323728234 + - - 1.1844416399 + - -0.844287815 + - -0.2324789559 + - - -0.1438875702 + - -1.4987868773 + - 1.3273115591 + - - -0.2369625666 + - -2.4733941244 + - -0.1304206757 + - - -1.3722520469 + - -0.6253459273 + - -1.3272911989 + - - -2.260951627 + - -1.0309611566 + - 0.1316068241 + - - -2.0231436437 + - 1.4426015119 + - -0.1310760684 + - - -1.2270309329 + - 0.8742939006 + - 1.3274057636 + - - 0.2369642214 + - 2.473393229 + - 0.1304251653 + - - 0.1439060216 + - 1.4987892182 + - -1.3273101635 + - - 2.2609566082 + - 1.0309623871 + - -0.1315736417 + - - 1.372230687 + - 0.6253246184 + - 1.3273026957 + - - 2.0231484831 + - -1.4426041556 + - 0.1310396988 + - - 1.2270105317 + - -0.8742700021 + - -1.3274187405 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index a05dc9f2c7..4c13977aec 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.68122182721692 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2719149433 + - -8.6211e-06 + - 0.3651858679 + - - -1.1461820962 + - -9.1438e-06 + - -0.0737254463 + - - -0.3881351934 + - 1.2775098826 + - -0.3621341646 + - - 1.0003086079 + - 1.2564469904 + - 0.2880112674 + - - 1.7739410991 + - 2.81789e-05 + - -0.099067696 + - - 1.0003625677 + - -1.2564339548 + - 0.2879745459 + - - -0.3881129061 + - -1.2775298753 + - -0.3620957354 + - - -0.2716640488 + - 1.3508614584 + - -1.4497957124 + - - -0.9895187131 + - 2.1215406602 + - -0.0280437532 + - - 0.8865490241 + - 1.2886356707 + - 1.3762837991 + - - 1.5528725559 + - 2.153450203 + - 0.0035305691 + - - 1.951209728 + - 5.24189e-05 + - -1.1805069615 + - - 2.7543723552 + - 3.28721e-05 + - 0.3812984415 + - - 0.8866616369 + - -1.2886938616 + - 1.3762504841 + - - 1.5529361194 + - -2.1534048032 + - 0.0034106541 + - - -0.2717130324 + - -1.3509347092 + - -1.4497616026 + - - -0.9894785517 + - -2.1215434079 + - -0.0279294884 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index c10475696d..9db634f636 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.690744674014304 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0060379196 + - -1.2119604518 + - -1.0584e-06 + - - -1.1718328072 + - -0.2854427956 + - 1.7667e-06 + - - -0.7388055864 + - 0.9817820124 + - -4.279e-07 + - - 0.7290505117 + - 0.9891226986 + - -4.694e-07 + - - 1.174712455 + - -0.2737241745 + - 1.9953e-06 + - - 0.0093683896 + - -1.8690422617 + - -0.8763867882 + - - 0.0093679662 + - -1.8690587182 + - 0.8763718236 + - - -2.2003111635 + - -0.6148177953 + - 3.5325e-06 + - - -1.3593256359 + - 1.866672966 + - -1.1227e-06 + - - 1.339766844 + - 1.8806379615 + - -1.758e-06 + - - 2.2061586439 + - -0.593055887 + - 3.4752e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 1714ebb0e1..2c50d68429 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {1,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.704182167842488 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.609183135 + - -1.503e-05 + - 0.7532339507 + - - -0.8748406108 + - 0.0004782277 + - -0.5147200125 + - - 0.0839844344 + - 1.1890192734 + - -0.5369072157 + - - 1.2390506906 + - 0.7732292198 + - 0.3905205134 + - - 1.2376974003 + - -0.7743407786 + - 0.390998126 + - - 0.0834946771 + - -1.1884191275 + - -0.538093366 + - - -2.2062984652 + - 0.8153209484 + - 0.8216960229 + - - -2.2064452289 + - -0.8153088332 + - 0.8209751548 + - - -1.5363172054 + - 0.0010672391 + - -1.3900750859 + - - 0.4427059137 + - 1.3336819568 + - -1.5590236891 + - - -0.3987004882 + - 2.1178326128 + - -0.2261417229 + - - 1.0680631533 + - 1.1495098827 + - 1.3979996489 + - - 2.1895772233 + - 1.1843104031 + - 0.0497683315 + - - 2.1881111585 + - -1.1874776733 + - 0.0524345274 + - - 1.0638629829 + - -1.149582802 + - 1.3983781933 + - - 0.4431141455 + - -1.3314242494 + - -1.5601401045 + - - -0.3997107931 + - -2.117625165 + - -0.2292972028 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 229f83453d..9cc3f9ab50 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.33169288888026 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8870679272 + - -0.9438520308 + - 0.0579840349 + - - -0.6534860252 + - -1.1138252431 + - 0.0852551229 + - - -1.2299646729 + - 0.278027623 + - -0.2184475902 + - - -0.1457458405 + - 1.236767193 + - 0.2710829919 + - - 1.1395053614 + - 0.5538951675 + - -0.1964816425 + - - 1.3551618741 + - -1.5655826365 + - -0.7051524849 + - - 1.3181113269 + - -1.2436271492 + - 1.0143064034 + - - -0.9780353793 + - -1.4430476147 + - 1.0739111576 + - - -1.0002882324 + - -1.8639681711 + - -0.6253576685 + - - -2.2006345092 + - 0.4448589549 + - 0.2492924122 + - - -1.3611306157 + - 0.4047206928 + - -1.2969246963 + - - -0.2587713566 + - 2.2512911307 + - -0.1128270786 + - - -0.1641478913 + - 1.2907627979 + - 1.3642354487 + - - 2.0327945062 + - 0.9224837484 + - 0.308463724 + - - 1.2726797775 + - 0.7360319889 + - -1.2663047194 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index ea38dc17ed..9decc425ce 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.106954098820895 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1255901038 + - 0.0001479324 + - -0.0332423289 + - - -0.3493933434 + - 0.0008137765 + - -0.3848493847 + - - 0.4334843443 + - 1.1933198947 + - 0.1584022939 + - - 1.9012893551 + - 0.7766104419 + - -0.0198607922 + - - 1.9021378523 + - -0.7761819675 + - -0.0148552359 + - - 0.4330303267 + - -1.1942225234 + - 0.1539136245 + - - -2.0071489961 + - -0.0028202914 + - 1.3034329094 + - - -0.299142481 + - 0.003203658 + - -1.4783583551 + - - 0.1794731691 + - 2.1275802424 + - -0.3409730326 + - - 0.1934271508 + - 1.3121434517 + - 1.21911546 + - - 2.2861906678 + - 1.151154536 + - -0.9693459391 + - - 2.5362349543 + - 1.1915915363 + - 0.7622305876 + - - 2.2973449998 + - -1.1569129891 + - -0.9575237186 + - - 2.5297694877 + - -1.1846012032 + - 0.7765589174 + - - 0.181657714 + - -2.1254305369 + - -0.3524251835 + - - 0.1883437835 + - -1.3203130552 + - 1.2126625825 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index 177e3d31f8..1745ad192d 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.475310114551636 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.03425e-05 + - -1.2171449087 + - -0.1466656332 + - - -1.2260680478 + - -0.3195514936 + - 0.1112355061 + - - -0.6631362893 + - 1.0698797183 + - -0.0499279815 + - - 0.6632089178 + - 1.0698470731 + - -0.0499089495 + - - 1.2260465713 + - -0.3196304754 + - 0.1112287721 + - - -4.6554e-05 + - -1.5287145432 + - -1.1927114744 + - - -7.30386e-05 + - -2.1199494538 + - 0.4630256534 + - - -1.6219669691 + - -0.4518658635 + - 1.1239956968 + - - -2.0483816821 + - -0.5286941844 + - -0.57508067 + - - -1.2830517921 + - 1.9548573815 + - -0.1119437584 + - - 1.283166165 + - 1.954794251 + - -0.1119130249 + - - 2.048321768 + - -0.528830533 + - -0.5751160149 + - - 1.6219672457 + - -0.4519965362 + - 1.1239733082 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index c3cb1214fa..9a005446ed 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 127.11779282974719 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8296465428 + - 0.1683157762 + - 0.0 + - - -0.7675977936 + - 0.3400542363 + - 0.0 + - - -0.2699870409 + - -0.8286138306 + - 0.0 + - - 1.3654187607 + - 0.3924572597 + - 0.9170275705 + - - 1.3654187607 + - 0.3924572597 + - -0.9170275705 + - - -1.4832065533 + - 1.13654727 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 154bd58c01..4440cba821 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 118.16792050378945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4171719428 + - 0.0128627341 + - 0.6535765581 + - - -0.4171719428 + - 0.0128627341 + - -0.6535765581 + - - 0.8722055105 + - -0.1366405563 + - 0.0 + - - -0.9802950103 + - 0.0689285977 + - 1.5674523497 + - - -0.9802950103 + - 0.0689285977 + - -1.5674523497 + - - 1.7334164362 + - 0.5276310777 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 363dfa4faf..d3e245e661 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.435369629970236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8283072177 + - -0.2559218077 + - 0.0 + - - -0.1925340479 + - 0.8452002736 + - 0.0 + - - -0.6358119105 + - -0.5893307691 + - 0.0 + - - 1.3869857034 + - -0.4283988471 + - 0.9090861531 + - - 1.3869857034 + - -0.4283988471 + - -0.9090861531 + - - -0.3223410976 + - 1.4152999292 + - 0.9090878793 + - - -0.3223410976 + - 1.4152999292 + - -0.9090878793 + - - -1.0645283008 + - -0.9867443867 + - 0.9091148118 + - - -1.0645283008 + - -0.9867443867 + - -0.9091148118 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 990fcf3808..024ae3df7a 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.918364693351975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2325326757 + - 0.2383035839 + - 0.0 + - - -1.1462899277 + - -0.1355113882 + - 0.0 + - - 0.2215255404 + - -0.5874486937 + - 0.0 + - - 1.2505875178 + - 0.2292332406 + - 0.7462457879 + - - 1.2505875178 + - 0.2292332406 + - -0.7462457879 + - - 0.3347617544 + - -1.6622060485 + - 0.0 + - - 2.021378101 + - -0.3230300809 + - 1.2632279236 + - - 0.8958736643 + - 1.11355308 + - 1.2546005582 + - - 0.8958736643 + - 1.11355308 + - -1.2546005582 + - - 2.021378101 + - -0.3230300809 + - -1.2632279236 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index 43b5bbe3cf..8ef7308f28 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.50807480469048 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8609825738 + - -1.88e-07 + - 0.0 + - - -0.4993370112 + - 6.186e-07 + - -0.6427291078 + - - -0.4993370112 + - 6.186e-07 + - 0.6427291078 + - - 1.4541080796 + - 0.9116933011 + - 0.0 + - - 1.4541058414 + - -0.9116952523 + - 0.0 + - - -1.0410348135 + - -2.8447e-06 + - -1.5702050332 + - - -1.0410348135 + - -2.8447e-06 + - 1.5702050332 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index fd9a994992..8ba3f61f37 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.9457272636308 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6600636417 + - 0.0 + - 0.3203985317 + - - 0.0 + - 0.0 + - -0.9270541691 + - - -0.6600636417 + - 2.27e-08 + - 0.3203985317 + - - 1.5928110351 + - 0.0 + - 0.8587709284 + - - -1.5928110351 + - -7.44e-08 + - 0.8587709284 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 22898d7133..6f6bfc6a58 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u1 p1 c0 {1,D} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.7691524953392 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6543840186 + - -0.0546400275 + - 0.0 + - - -0.4926506083 + - 0.1526472891 + - -0.0 + - - -1.1321338724 + - -0.6860508313 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 9a29ff2db7..98fd14ee98 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 246.78717782357344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.366e-06 + - 0.6474876662 + - - -0.0 + - -1.71117e-05 + - -0.4368902749 + - - 0.0 + - 6.12203e-05 + - -1.4741817388 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index 092bc876fa..eafb580114 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.25067042064305295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9941836232 + - - 0.0 + - 0.0 + - -0.9941836232 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 238fb477d4..cd4afa3eff 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.99557835561107 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2375525358 + - 0.0001556778 + - 5.0536e-06 + - - 0.5976206489 + - 6.44662e-05 + - 5.2063e-06 + - - -0.5976540379 + - -6.323e-06 + - 5.4654e-06 + - - -2.2375859595 + - -9.77178e-05 + - 5.8488e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index 1940dc26b6..316342538b 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.460150761212873 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7667745606 + - - -1.4694777045 + - 0.0 + - -0.2162909099 + - - 1.4694777045 + - -3.01e-08 + - -0.2162909099 + - - 0.0 + - -0.8945552606 + - 1.3766205687 + - - 9.28e-08 + - 0.8945552606 + - 1.3766205687 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 085d434e59..d4b7921116 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,S} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.73276685092263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0690889929 + - -0.6791471966 + - 0.0 + - - -0.006727143 + - 0.1705884237 + - -1.4616322758 + - - -0.006727143 + - 0.1705884237 + - 1.4616322758 + - - -0.1858110859 + - -1.7251233893 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 9284304e99..a5630d0650 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.39310558613616 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.8420659728 + - - -1.3928761744 + - -0.0 + - -0.1485999807 + - - 1.3928761744 + - 0.0 + - -0.1485999807 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index 32231a14fc..32165aae25 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.3765756672522 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.6797728126 + - 0.1040311075 + - -0.0514877046 + - - 1.3497277785 + - 0.7873004999 + - 0.2205635732 + - - 2.823e-07 + - -0.2353821535 + - -0.410921347 + - - -4.1707e-06 + - -1.4828718632 + - 0.4019923782 + - - -1.3497269937 + - 0.7873074768 + - 0.2205537745 + - - -2.6797705326 + - 0.104030317 + - -0.0514837397 + - - 2.8529744513 + - -0.0091601737 + - -1.1225645574 + - - 2.6941201695 + - -0.8850883958 + - 0.4049498777 + - - 3.4991488031 + - 0.6886373415 + - 0.3659872689 + - - 1.1747617009 + - 0.9137372803 + - 1.2911633798 + - - 1.2766584071 + - 1.7584024668 + - -0.2745632351 + - - -1.2766593981 + - 1.7584004641 + - -0.2745908557 + - - -1.1747595977 + - 0.9137643572 + - 1.291150945 + - - -2.694117298 + - -0.8850770287 + - 0.4049800021 + - - -3.4991486996 + - 0.6886467545 + - 0.3659725168 + - - -2.8529680777 + - -0.0091901111 + - -1.122558236 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index f277794076..c3a304cbe3 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.779077700115927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -5.87792e-05 + - 1.3084436277 + - -0.3752313951 + - - 1.25673e-05 + - 0.0056720559 + - 0.2311024447 + - - -1.2044347584 + - -0.6625411435 + - -0.2501645796 + - - -2.4638129588 + - -0.0384131539 + - 0.3177834952 + - - 1.2044707492 + - -0.6624364128 + - -0.2502854253 + - - 2.4638280132 + - -0.0384225598 + - 0.3178335504 + - - -4.39332e-05 + - 1.9080464174 + - 0.3772240988 + - - -1.1252720994 + - -1.7036644407 + - 0.0694020133 + - - -1.2298706155 + - -0.649608582 + - -1.3494693121 + - - -3.3440074888 + - -0.5873115057 + - -0.0185796809 + - - -2.5640678805 + - 0.9949362769 + - -0.0115314887 + - - -2.4407092055 + - -0.0567179481 + - 1.4082522205 + - - 1.1253197976 + - -1.7036404217 + - 0.0690221088 + - - 1.2299148077 + - -0.6492311355 + - -1.3495845654 + - - 3.3440716602 + - -0.5869587172 + - -0.0189925585 + - - 2.5638363215 + - 0.9951354337 + - -0.0109052815 + - - 2.4409046277 + - -0.0573591699 + - 1.4082942496 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 299f333815..340234f16b 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.6912144548070562 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6906682906 + - - 0.0 + - 0.0 + - -0.6906682906 + isotopes: + - 19 + - 19 + symbols: + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index af4610100e..338b2deb89 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -118.48165577512435 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.3350837244 + - - 0.0 + - 1.0777559524 + - -1.1198104443 + - - 7.2e-09 + - -1.0777559524 + - -1.1198104443 + - - -1.4555904335 + - 0.0 + - 0.651973007 + - - 1.4555904335 + - -1.986e-07 + - 0.651973007 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index f1a991d826..93469cb41f 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.942884912647704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4289667344 + - -0.1196461551 + - 0.4738050094 + - - 0.5048410806 + - 0.3809935519 + - -0.5330323139 + - - -0.5048410806 + - -0.3809935519 + - -0.5330323139 + - - -1.4289667344 + - 0.1196461551 + - 0.4738050094 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index a7c287023e..760fb47ce8 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.44675687568322 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5968364728 + - - -1.0289551187 + - -0.0 + - -0.1989454909 + - - 1.0289551187 + - 0.0 + - -0.1989454909 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 785a6e12a2..0662a75e3c 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -144.03836380332277 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1433546678 + - -3.322e-07 + - -0.0 + - - -0.6313260792 + - 1.0621701987 + - -0.0 + - - -0.6313314482 + - -1.0621671324 + - 0.0 + - - 1.3129737176 + - -3.2005e-06 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index cfc38625c8..be9f152080 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.65837410497189 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1877153745 + - 0.1749820436 + - -0.0546073098 + - - 0.9929767883 + - 0.1860723538 + - 0.0211174499 + - - 0.1135221898 + - 1.4136732177 + - 0.1912978418 + - - -1.2809311542 + - 1.0542210231 + - -0.2942368653 + - - -1.561927942 + - -0.3680439549 + - 0.1906747741 + - - -0.0147551795 + - -1.2873949691 + - -0.0436503124 + - - 0.1098106282 + - 1.6492620525 + - 1.2604703303 + - - 0.5724044904 + - 2.2498144393 + - -0.3329741583 + - - -2.0382202907 + - 1.747440841 + - 0.0720198898 + - - -1.3057599907 + - 1.0725520141 + - -1.3854623768 + - - -2.3522729063 + - -0.85212064 + - -0.3784049596 + - - -1.8334413466 + - -0.3840213875 + - 1.2464955479 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 0a3fe97ed0..adec71be0e 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.112643157502337 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3498021994 + - -0.278940515 + - 0.025786031 + - - 1.1647410449 + - -0.0830582601 + - 0.0102766945 + - - 0.1401055428 + - -1.1946340361 + - -0.196711672 + - - -1.4846236803 + - -0.4958319436 + - 0.168036454 + - - -0.9261747122 + - 1.171888756 + - -0.3049362035 + - - 0.5088153783 + - 1.2754892829 + - 0.1869458625 + - - 0.2111051138 + - -1.5371395529 + - -1.2317371129 + - - 0.3674312923 + - -2.0332415268 + - 0.4574979129 + - - -0.9857147 + - 1.2887546903 + - -1.3876994674 + - - -1.5903721275 + - 1.8979313739 + - 0.1572959543 + - - 0.5274126711 + - 1.4950253688 + - 1.2581910523 + - - 1.1007755171 + - 2.0353904081 + - -0.3218679398 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 7f6ba49baa..35f8064c3f 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 H u0 p0 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.0202473635657149 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.370931658 + - - 0.0 + - 0.0 + - -0.370931658 + isotopes: + - 1 + - 1 + symbols: + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index ececba9372..75662e2d77 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -79.44744290114556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7817025849 + - -0.5704662138 + - 0.2363904747 + - - -0.9668013318 + - 0.1688782986 + - -0.6564843394 + - - 2.014e-06 + - 0.9350844152 + - -3.781e-07 + - - 0.9668002646 + - 0.168876859 + - 0.6564865016 + - - 1.7817018891 + - -0.570467764 + - -0.2363920428 + - - -2.5357574306 + - -1.0745747422 + - -0.3630145478 + - - -2.2755903713 + - 0.0956816476 + - 0.9522718885 + - - -1.2010393743 + - -1.3114926693 + - 0.7899425879 + - - -0.4578735805 + - 1.5569215081 + - 0.7758209425 + - - 0.4578865987 + - 1.556911092 + - -0.7758236942 + - - 1.2010113507 + - -1.3114128548 + - -0.7900240814 + - - 2.2756780317 + - 0.0956950116 + - -0.9521997558 + - - 2.5356854041 + - -1.074672878 + - 0.3630210399 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 6ad783b489..97ab103fb3 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.675421598924846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8067545033 + - -0.8040430241 + - 0.37758167 + - - 0.8958936689 + - 0.5002278871 + - -0.483701498 + - - -0.8958874907 + - 0.500208379 + - 0.4837123755 + - - -1.8067626081 + - -0.8040224939 + - -0.3775990024 + - - 2.7955191369 + - -0.8440743976 + - -0.0805363366 + - - 1.3196663289 + - -1.7686734993 + - 0.2518827714 + - - 1.9057628145 + - -0.5665937906 + - 1.4340481878 + - - -1.9057465731 + - -0.5665612638 + - -1.4340641578 + - - -1.3197123078 + - -1.7686700914 + - -0.2518987515 + - - -2.7955396215 + - -0.8440141066 + - 0.0804982402 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 6a556f7c23..ce46f1fc8b 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.24020657757879 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.561967745 + - 1.6888404151 + - -0.2291146087 + - - 0.0198749203 + - 0.4977923801 + - 0.3701707561 + - - 0.7414872203 + - -0.7878752881 + - -0.3330018471 + - - 2.1220561982 + - -0.927942446 + - 0.0289664028 + - - -1.3850286888 + - 0.2578499543 + - -0.3746807616 + - - -2.1334854018 + - -0.8786342352 + - 0.0822167194 + - - 2.4405753639 + - -1.8928361688 + - -0.3541555374 + - - 2.714211765 + - -0.1333951245 + - -0.4230519172 + - - 2.2470108274 + - -0.9104718378 + - 1.1145906106 + - - -2.1154767787 + - -0.9458082194 + - 1.1722148567 + - - -3.1540517807 + - -0.7216737533 + - -0.2536551647 + - - -1.7291031111 + - -1.7915535422 + - -0.3513959402 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index e067dd08d9..6ac20bf24a 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.710164904869785 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1648399778 + - -0.1963291348 + - 8.82e-08 + - - 3.92e-08 + - 0.5932172011 + - 1.658e-06 + - - -1.1648400562 + - -0.196329102 + - 2.3e-07 + - - 1.2130694207 + - -0.8357967336 + - 0.8898891369 + - - 2.0191584334 + - 0.4770980208 + - -0.0002839333 + - - 1.2127997654 + - -0.836195296 + - -0.8896163876 + - - -1.2128438819 + - -0.8361457992 + - 0.8896500682 + - - -1.2130249632 + - -0.8358462889 + - -0.8898555059 + - - -2.0191586184 + - 0.4770979087 + - 0.0002014485 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index f21455822d..aa9d7ccac8 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {7,S} 13 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -163.5534634452258 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.91525774 + - -1.1513792274 + - -0.0347843747 + - - -0.9249819763 + - -0.4335781454 + - -0.801984357 + - - 5.2947e-06 + - 0.5583465489 + - -1.245e-07 + - - -0.763280381 + - 1.2377564501 + - 0.9844502949 + - - 0.7633106559 + - 1.2377308347 + - -0.9844530962 + - - 0.9249551053 + - -0.4335960471 + - 0.8019778947 + - - 1.9152445241 + - -1.1513961389 + - 0.0347914381 + - - -2.4434515616 + - -1.7662317115 + - -0.7559728256 + - - -2.5927464847 + - -0.4490824232 + - 0.4436924346 + - - -1.429229435 + - -1.776362164 + - 0.7134201153 + - - 2.592746051 + - -0.4490959627 + - -0.4436617357 + - - 2.4434193258 + - -1.7662571351 + - 0.75598617 + - - 1.4292294537 + - -1.7763679266 + - -0.7134304374 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index 10c23780f3..c8123ca599 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.34871126663466 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3665266809 + - -0.5118550718 + - -3.4273e-06 + - - -3.34e-08 + - 0.6607762168 + - -2.4457e-06 + - - -1.3665266741 + - -0.5118550288 + - -4.7681e-06 + - - 1.342794231 + - -1.1392705378 + - 0.8906079107 + - - 2.2908139625 + - 0.0628686348 + - 0.0004745026 + - - 1.3433527425 + - -1.1386771699 + - -0.8910461939 + - - -1.3434875571 + - -1.1385230611 + - -0.8911597494 + - - -2.2908141959 + - 0.0628677794 + - 0.0007177393 + - - -1.3426586898 + - -1.1394245101 + - 0.8904940941 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index e011d08216..19955c9852 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.19486246626824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3389227885 + - -0.7958086759 + - 0.1817811689 + - - -9.6864e-06 + - 0.2316583122 + - -0.4403485895 + - - -8.73335e-05 + - 1.4670823696 + - 0.3837136467 + - - 1.3390102333 + - -0.7956735169 + - 0.1817838424 + - - -2.2688096307 + - -0.2854189559 + - -0.0598268917 + - - -1.3137815543 + - -1.770373577 + - -0.3054517883 + - - -1.2363510088 + - -0.8915951329 + - 1.262510951 + - - 1.2364533246 + - -0.8914611372 + - 1.2625154984 + - - 1.313966553 + - -1.7702482733 + - -0.3054376947 + - - 2.2688512977 + - -0.2852017195 + - -0.0598318843 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 0349ab1c66..f41bcbbe26 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.8690308529313704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2062871683 + - -0.2236113867 + - 0.0201415408 + - - 3.678e-07 + - 0.5671221547 + - -0.1484960502 + - - -1.2062862461 + - -0.2236122579 + - 0.0201415628 + - - 2.0839867187 + - 0.4182630543 + - -0.0495585481 + - - 1.2464265781 + - -0.7678049169 + - 0.976064861 + - - 1.2697315837 + - -0.9612949682 + - -0.7822465919 + - - 2.1952e-06 + - 1.3351451938 + - 0.5092506405 + - - -1.2698698062 + - -0.9611221318 + - -0.7823958418 + - - -1.2463115367 + - -0.7680058455 + - 0.9759558008 + - - -2.0839738406 + - 0.4183063989 + - -0.0492965906 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index d6cd6f698b..ca380e863a 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p1 c0 {1,D} {4,S} 4 N u0 p1 c0 {2,D} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.66193546820311 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6662469432 + - -0.1024431763 + - 0.0337055878 + - - 0.5312424355 + - -0.0246328553 + - -0.1148088199 + - - 0.3380517243 + - 0.0907318637 + - -1.9470706107 + - - 1.4162228077 + - 0.0495853245 + - -2.3368879394 + isotopes: + - 16 + - 14 + - 14 + - 16 + symbols: + - O + - N + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index c3ad534fc0..d26c5002db 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 N u0 p0 c+1 {1,S} {2,S} {4,D} 7 N u0 p0 c+1 {1,S} {3,S} {5,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.847294361429348 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1213546653 + - -0.9789211101 + - 0.733589161 + - - 1.2162480436 + - 0.0160538987 + - 0.0986491089 + - - 2.1273759881 + - 0.5468304736 + - -0.4349737908 + - - 0.0010243956 + - 0.8315921845 + - -0.0041305651 + - - -1.2162957891 + - 0.0172598223 + - -0.0989140083 + - - -1.126073394 + - -0.9778441305 + - -0.7341848608 + - - -2.1236398777 + - 0.5491930766 + - 0.4399318427 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index da9f951cdf..a9f442a144 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 N u0 p0 c+1 {1,S} {3,D} {6,S} 6 N u0 p0 c+1 {2,S} {4,D} {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.05639884864164 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3127608414 + - -1.0880721679 + - 0.0 + - - 0.8549272279 + - 0.0008706665 + - 0.0 + - - 1.3103984456 + - 1.0908043638 + - 0.0 + - - -0.8547008155 + - -0.0009821621 + - 0.0 + - - -1.3101699475 + - -1.0909160089 + - 0.0 + - - -1.3125336038 + - 1.0879603244 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index d8c85f04d2..b809b7689f 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,D} {5,S} 5 N u0 p1 c0 {3,D} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.522432481671107 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5695749504 + - -1.2202544315 + - 0.0 + - - -0.6015885268 + - -0.0273240615 + - 0.0 + - - 0.9921910594 + - 0.7204268002 + - 0.0 + - - 1.7473649258 + - -0.1231020162 + - 0.0 + - - -1.5195671914 + - 0.7368915513 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index c5fa2a1913..a8a57c26d2 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 N u0 p1 c0 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.18637889347972253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5446495561 + - - 0.0 + - 0.0 + - -0.5446495561 + isotopes: + - 14 + - 14 + symbols: + - N + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index d466dbdb02..c976834a5b 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p3 c-1 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.64769943198401 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6837088229 + - 0.1182848894 + - -0.0 + - - -0.8004109657 + - -0.0170472311 + - 0.0 + - - 0.9336171421 + - -0.8099012663 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index 76b4a6a6f3..79e54622cd 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.304912053576667 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5935271057 + - 0.1246549104 + - -0.0 + - - -0.7135491823 + - -0.0273071381 + - -0.0 + - - 0.9601766126 + - -0.7787821783 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 4993f3fcd3..7ac40df48d 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.4108984608546034 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7322483708 + - -3.77563e-05 + - 0.0 + - - -0.4370869929 + - 0.7383586533 + - 0.0 + - - -0.4371656089 + - -0.738315986 + - 0.0 + - - 1.3002652792 + - -5.74595e-05 + - -0.9273244625 + - - 1.3002652792 + - -5.74595e-05 + - 0.9273244625 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index 615b5c1851..69e6b2083f 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.11054848822314821 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5985634757 + - - 0.0 + - 0.0 + - -0.5985634757 + isotopes: + - 16 + - 16 + symbols: + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index d01a8b68cc..0785585d61 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.946110934048093 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1689216208 + - -0.1948345624 + - 0.0 + - - -0.0081574712 + - 0.4649594805 + - -0.0 + - - -1.0548633896 + - -0.2059764792 + - 0.0 + - - -0.9822006131 + - -1.2878714868 + - 0.0 + - - -1.9747322464 + - 0.3627310179 + - -0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index ce05671769..ebe8a0eb7d 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.219311731028084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2713448285 + - -0.1650143531 + - 0.0 + - - -0.4965411868 + - 0.4420402379 + - -0.0 + - - -1.5496072832 + - -0.5540517697 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 17e15d02b6..530d62f2b2 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 S u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.80815001783486 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9410184307 + - - 0.0 + - 0.0 + - -0.9410184307 + isotopes: + - 32 + - 32 + symbols: + - S + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index d1268293da..c2cf65a440 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.0629284480059 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7618184927 + - 5.4733e-06 + - 1.90321e-05 + - - 0.7618185082 + - -5.2972e-06 + - -1.90041e-05 + - - -1.1583083924 + - 0.0432126439 + - -1.0150849208 + - - -1.1584713443 + - -0.9008158131 + - 0.4700418466 + - - -1.1584091334 + - 0.857634319 + - 0.5448544668 + - - 1.1584723686 + - 0.9006915262 + - -0.4702794688 + - - 1.1584080295 + - -0.8577781862 + - -0.5446283722 + - - 1.158308379 + - -0.0429455461 + - 1.0150962805 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 1f259453f0..4f80efead4 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.397226520441315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.145153312 + - -0.2290607125 + - -2.56166e-05 + - - 0.6341363902 + - 0.4311915931 + - 9.7265e-06 + - - 0.385129012 + - 1.7306794387 + - 3.94539e-05 + - - -0.6341311441 + - -0.4311905956 + - 9.6912e-06 + - - -0.3851388744 + - -1.7306816053 + - 3.92463e-05 + - - -2.1451480173 + - 0.229062083 + - -2.55908e-05 + - - 1.1490449972 + - 2.3839709293 + - 3.27592e-05 + - - -0.581166034 + - 2.0369184588 + - 4.25606e-05 + - - 0.5811466041 + - -2.0369491468 + - 4.35202e-05 + - - -1.1490727226 + - -2.3839529879 + - 3.30716e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index 2dfd931de6..e6a99c2022 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.410270856409186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6302330856 + - -0.349677839 + - -0.0531933421 + - - 0.4914288279 + - 0.6449842747 + - 0.0903788739 + - - -1.1569589469 + - -0.1000888523 + - -0.0791272631 + - - 1.5784981831 + - -0.862384625 + - -1.013250785 + - - 1.5883548003 + - -1.1047650145 + - 0.7329451839 + - - 2.5940295587 + - 0.1584442382 + - 0.0190470855 + - - 0.531515532 + - 1.395142678 + - -0.7000941256 + - - 0.545688384 + - 1.1771032919 + - 1.0390344533 + - - -1.0567147895 + - -0.9339575461 + - 0.9652412056 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index b0b14cfe57..5ddd1c40ea 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.75203048518608 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2179978232 + - -0.2226390037 + - -2.686e-06 + - - -0.0814557941 + - 0.5480229782 + - 5.8864e-06 + - - -1.1485922342 + - -0.3952140833 + - 7.7864e-06 + - - 1.2825518289 + - -0.8572387543 + - 0.8838356219 + - - 1.282295146 + - -0.8575751274 + - -0.8836180677 + - - 2.0670387049 + - 0.4617682755 + - -0.000256659 + - - -0.1394291808 + - 1.1909137817 + - 0.8852738017 + - - -0.1394322368 + - 1.1909209668 + - -0.8852564723 + - - -1.9835385636 + - 0.0806196767 + - -5.97185e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 69ad8a224c..824d7160b9 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.125185220777038 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1937524318 + - -0.2075912415 + - 0.0 + - - 0.0390200961 + - 0.4413335287 + - 0.0 + - - -1.2019676735 + - -0.1132319923 + - 0.0 + - - 1.2441806427 + - -1.2901860258 + - 0.0 + - - 2.1199429493 + - 0.345777628 + - 0.0 + - - -0.0242137354 + - 1.5218486678 + - 0.0 + - - -1.1208036352 + - -1.0740380554 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index 4dffab146b..ed8a722a93 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.933821800898606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1752267163 + - -0.2059046348 + - -1.937e-07 + - - -0.2113003312 + - 0.4869782474 + - 1.1655e-06 + - - -1.2428279213 + - -0.3620233531 + - -1.0141e-06 + - - 1.2613756989 + - -0.8457398926 + - 0.8840535765 + - - 1.261224207 + - -0.8459676549 + - -0.8839027099 + - - 2.0033079765 + - 0.5193953552 + - -0.000162375 + - - -0.1834234588 + - 1.1910216712 + - 0.8854155279 + - - -0.1834193639 + - 1.1910356704 + - -0.8854017379 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index d80f1680db..ae74cdf4d5 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.845931820005989 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1826721286 + - -0.1954070024 + - 8.61e-08 + - - -0.1773440859 + - 0.4787754644 + - -9.833e-07 + - - -1.2499597668 + - -0.3639080302 + - -2.9131e-06 + - - 1.2943711427 + - -0.8234192322 + - 0.8835939676 + - - 1.2941666284 + - -0.8237941003 + - -0.8833530718 + - - 1.9817933632 + - 0.5476151756 + - -0.0002508531 + - - -0.3013022599 + - 1.1553521897 + - -0.864656667 + - - -0.3013189963 + - 1.1552994359 + - 0.8646953125 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index 08857e9fb3..fd9eb7c2f2 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.068330319431391 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4883377593 + - -1.0286224261 + - -0.1157693236 + - - 1.7780429486 + - -0.1330499436 + - -0.0179458677 + - - 0.8484582479 + - 1.0105948616 + - 0.1157198881 + - - -0.4330895363 + - 0.7209052916 + - -0.3592885917 + - - -1.1113188117 + - -0.2615111839 + - 0.4196141823 + - - -2.4851653246 + - -0.4604608055 + - -0.1715574405 + - - 1.2376892514 + - 1.8406832886 + - -0.4717552291 + - - 0.8348142142 + - 1.310126464 + - 1.170730384 + - - -0.5405752548 + - -1.1965574503 + - 0.4089860283 + - - -1.174357186 + - 0.0845798383 + - 1.4592527126 + - - -3.0341902854 + - -1.2071269237 + - 0.4022257369 + - - -2.408664146 + - -0.8041868139 + - -1.2026501526 + - - -3.0484669789 + - 0.4721586745 + - -0.1570800547 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index c1dd8c3365..9b97c96992 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.18999219919114 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0307238593 + - -0.5874177918 + - -2.1791e-05 + - - 1.3513973947 + - 0.5547501743 + - -1.41857e-05 + - - 0.0111555635 + - 0.7238959884 + - 5.85589e-05 + - - -0.7775835792 + - -0.4592153952 + - 4.46706e-05 + - - -2.2304262467 + - -0.0491302778 + - -4.78799e-05 + - - 3.1094672022 + - -0.5446358978 + - -0.0001074678 + - - 1.5634001339 + - -1.5606589545 + - 6.04341e-05 + - - 1.8504976406 + - 1.5157596468 + - -8.48975e-05 + - - -0.5332129362 + - -1.0554936706 + - -0.8853318103 + - - -0.5333065028 + - -1.0554655904 + - 0.8854666894 + - - -2.4613129405 + - 0.5442630416 + - 0.8841930956 + - - -2.4611169066 + - 0.5444465165 + - -0.884217517 + - - -2.8683287673 + - -0.9333032564 + - -0.0002118818 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index 397bef5da6..f2a02ccc31 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -100.22735531156279 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1347231523 + - -0.8756549902 + - -8.1136e-06 + - - 1.0316661001 + - 0.1434792673 + - -0.0001828413 + - - -0.1761977158 + - -0.4469538643 + - 0.0002270548 + - - -1.3036665862 + - 0.4484792436 + - 0.0007872741 + - - -2.5530803819 + - -0.3972167884 + - -0.000536793 + - - 1.1830862021 + - 1.3371752545 + - -0.0004114014 + - - 2.0486313255 + - -1.5110387206 + - 0.8809402801 + - - 3.0941985581 + - -0.3684872053 + - -0.0033635696 + - - 2.0447992939 + - -1.5160782173 + - -0.8768699834 + - - -1.2421638885 + - 1.0904753287 + - -0.8784146355 + - - -1.2427541237 + - 1.0885200082 + - 0.8814657568 + - - -2.5914907863 + - -1.0340581758 + - 0.8829640204 + - - -3.4331633094 + - 0.2462400098 + - 2.3974e-05 + - - -2.5910186649 + - -1.0318645433 + - -0.8856282273 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 560d3eed05..cb49269120 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -117.99738251277721 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8154073481 + - -0.0294845556 + - -0.4741094458 + - - 1.5974497442 + - 0.8246756476 + - -0.217470522 + - - 0.8354233308 + - 0.2738179108 + - 0.8950735924 + - - -0.4992486754 + - -0.5292109409 + - 0.5746645551 + - - -0.2997433763 + - -1.3519017262 + - -0.6027160253 + - - -1.3280937782 + - 0.7865016604 + - 0.0568496127 + - - -2.5961673027 + - 0.4679763817 + - -0.5303688204 + - - 3.4242422536 + - -0.1130251009 + - 0.425863023 + - - 2.518077141 + - -1.0267845713 + - -0.7944499882 + - - 3.42210813 + - 0.4234682278 + - -1.2598315534 + - - 0.9562276551 + - 0.8859115596 + - -1.0950154836 + - - 1.8599872884 + - 1.8335836149 + - 0.0949781388 + - - -2.460731739 + - -0.1043289606 + - -1.4469690224 + - - -3.0738042585 + - 1.4186001387 + - -0.7490179476 + - - -3.2189558131 + - -0.096397456 + - 0.1678452422 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index 0a3f4b46da..457676f91a 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.158452405523203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4490329835 + - -0.2120902314 + - 0.7039671881 + - - -1.5019571883 + - -0.8455722249 + - -0.305553331 + - - -0.6354689954 + - 0.1629401388 + - -1.0519500906 + - - 0.4653074255 + - 1.1647134538 + - -0.0178049184 + - - 1.4539759313 + - -0.1149627291 + - 0.7958368401 + - - 2.2370828641 + - -1.0074486356 + - -0.1534556568 + - - -1.8984974371 + - 0.3339079988 + - 1.4700455595 + - - -3.0614079893 + - -0.9686560194 + - 1.1953665211 + - - -3.120090093 + - 0.4964315879 + - 0.213584036 + - - -2.0756979982 + - -1.4046761788 + - -1.0505631802 + - - -0.8633496578 + - -1.5807135001 + - 0.1919151132 + - - -0.0478846417 + - -0.3330906707 + - -1.8250942563 + - - -1.2657319044 + - 0.8990277172 + - -1.5560720404 + - - 2.1316194289 + - 0.4466806943 + - 1.4400871417 + - - 0.8147677522 + - -0.706852885 + - 1.4529850514 + - - 2.8678173479 + - -1.699753771 + - 0.4074131836 + - - 1.5725132612 + - -1.6034289308 + - -0.7800861692 + - - 2.8734253543 + - -0.4114892115 + - -0.807771966 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index a3bfb7743d..55e3d37516 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -9,6 +9,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.64618011353873 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.69136801 + - 0.0002671358 + - -0.0021344628 + - - 0.7909627042 + - 4.424e-06 + - -0.0162429431 + - - -1.1018398216 + - -0.8759110152 + - -0.5069422397 + - - -1.1014254411 + - 0.8927532757 + - -0.477301776 + - - -1.0878929565 + - -0.0176806527 + - 1.0227712829 + - - 1.3461972151 + - -0.9248376857 + - 0.0357647816 + - - 1.3473928389 + - 0.9240467193 + - 0.0359723869 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index 8c43dd6aa0..7d7af88f9d 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.343469509696071 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3055194275 + - 0.0075333942 + - -0.2385289215 + - - 1.6164615977 + - 1.2027256107 + - -0.0903539751 + - - 0.2584182224 + - 1.1921938767 + - 0.1925436007 + - - -0.4333398108 + - -0.0071463837 + - 0.3336670584 + - - 0.2690998692 + - -1.1988871502 + - 0.183475421 + - - 1.6272945034 + - -1.1948161358 + - -0.0997970291 + - - -1.9176632106 + - -0.0138135439 + - 0.5921749765 + - - -2.7243341699 + - 0.0101429276 + - -0.7069061589 + - - 3.3656691518 + - 0.0131346924 + - -0.4571066727 + - - 2.1387473963 + - 2.1456289706 + - -0.19237171 + - - -0.2748941507 + - 2.1291342867 + - 0.3108544497 + - - -0.255392696 + - -2.1415307863 + - 0.2950577381 + - - 2.1581045652 + - -2.1321595154 + - -0.2091100226 + - - -2.1818664462 + - -0.9019743692 + - 1.1703702581 + - - -2.1837367399 + - 0.8512357901 + - 1.2038742238 + - - -2.4891341976 + - -0.8589866299 + - -1.3232872576 + - - -2.4896805855 + - 0.9018251146 + - -1.2901897555 + - - -3.7965548708 + - 0.0060968727 + - -0.5057410833 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index bc01019591..db485dcfac 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.081211959094193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4332704117 + - -0.3491516832 + - 0.0781432452 + - - 1.3109193532 + - 0.6296839501 + - -0.2455415293 + - - -0.0096642472 + - 0.2164950613 + - 0.3695425233 + - - -0.6976536387 + - -1.0703613404 + - -0.1460365819 + - - -2.055972543 + - -0.3484069175 + - -0.008649641 + - - -1.2910171739 + - 0.9930545135 + - -0.0074002819 + - - 3.3740193264 + - -0.0512048879 + - -0.385998067 + - - 2.1886559386 + - -1.3520900432 + - -0.2782840408 + - - 2.5971920237 + - -0.4126779127 + - 1.1561660528 + - - 1.5781636886 + - 1.632728492 + - 0.1019294799 + - - 1.1843224997 + - 0.7016295612 + - -1.3313193093 + - - 0.0861729886 + - 0.1676691622 + - 1.4593325812 + - - -0.5495193504 + - -1.9951311582 + - 0.4104881098 + - - -0.4442696087 + - -1.2453186886 + - -1.1948999211 + - - -2.5145894 + - -0.5457924143 + - 0.9607851677 + - - -2.7998909895 + - -0.5106624285 + - -0.7870567009 + - - -1.207621267 + - 1.4033181963 + - -1.0164501075 + - - -1.6319288229 + - 1.7796506184 + - 0.664960349 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index 3bc02ca826..10d17486f1 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.46451311778229 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4337748675 + - -0.5689463503 + - -0.189386208 + - - 0.7296855011 + - 0.5682505199 + - 0.2714698389 + - - -0.6794731348 + - 0.6012837846 + - -0.2693410165 + - - -1.3286679701 + - -0.5707638916 + - 0.2197334596 + - - 0.8760835145 + - -1.3328830074 + - -0.0014709845 + - - 1.2784728967 + - 1.4462452463 + - -0.0696626777 + - - 0.6939521263 + - 0.5886893383 + - 1.367115167 + - - -0.6508962093 + - 0.5991278357 + - -1.3633360028 + - - -1.1919687493 + - 1.5060002939 + - 0.074679535 + - - -2.1477729558 + - -0.7067035984 + - -0.2628759837 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index c1f5fc92cf..37282607a6 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.863581778911497 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6611885672 + - -3.70562e-05 + - -2.942e-07 + - - -0.6612091649 + - 6.9685e-06 + - -1.558e-06 + - - 1.2285691771 + - 0.9222315681 + - 2.696e-07 + - - 1.2285074693 + - -0.9223436794 + - 3.15e-07 + - - -1.2285284462 + - 0.9223133792 + - -2.1144e-06 + - - -1.2285894549 + - -0.9222618795 + - -2.1597e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index c67b4e6faa..e7baacccc0 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.6396087644372057 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4566816205 + - -0.55721054 + - -0.2378641541 + - - 0.7220187695 + - 0.5878878419 + - 0.2856307093 + - - -0.6787614009 + - 0.6016838034 + - -0.2988580451 + - - -1.4086680564 + - -0.5922430049 + - 0.1344081004 + - - 2.3416550197 + - -0.6749474385 + - 0.2375676106 + - - 0.9055134845 + - -1.3936738663 + - -0.0811777742 + - - 1.237817083 + - 1.506875187 + - -0.0019009384 + - - 0.6404762575 + - 0.5939765515 + - 1.384075191 + - - -0.5971844656 + - 0.5698676515 + - -1.3868249282 + - - -1.1777565366 + - 1.5397044132 + - -0.02656238 + - - -1.7043215675 + - -0.4992364357 + - 1.0990017897 + - - -2.2418384353 + - -0.7338211192 + - -0.4206221802 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index 7d90b239ff..4a7e75e502 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.72261860136467 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8385305108 + - 0.1462125936 + - -1.4848e-06 + - - -0.6128109178 + - -0.0253179394 + - 5.3562e-06 + - - 1.6891031 + - -0.5176296134 + - 5.50131e-05 + - - -0.9596936486 + - -0.5757807033 + - -0.8835642333 + - - -1.123504696 + - 0.9404184531 + - -0.001997899 + - - -0.9602223135 + - -0.5723760615 + - 0.885483891 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index 445c271395..4b88d36f8f 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 120.09170753977172 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.929652233 + - 5.357e-07 + - -0.0362123409 + - - 0.5008331565 + - 4.195e-07 + - -0.0235073132 + - - 0.5568567009 + - -1.24597e-05 + - 1.091699997 + - - 1.0080278444 + - -0.9101051383 + - -0.3666999612 + - - 1.0080299139 + - 0.9101118668 + - -0.3666821116 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 775baadea0..6f02280372 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {4,D} 4 O u0 p2 c0 {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.0877504842073416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2527743045 + - -0.118555733 + - -0.0 + - - 0.0071312074 + - 0.0194558112 + - 0.0 + - - -1.2121321701 + - 0.0142070554 + - 0.0 + - - 2.1376242891 + - 0.4809430877 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index 14e91f8530..50a52651c8 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.432570407193484 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.341e-07 + - 1.0176e-05 + - 1.2865480939 + - - 4.52e-08 + - -2.99339e-05 + - 0.0958185941 + - - 2.77e-08 + - 1.06908e-05 + - -1.1824789093 + - - 8.839e-07 + - 2.23298e-05 + - 2.348110056 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index a4c9063ccf..2705869c23 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.79116267133385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8239588795 + - 2.786e-06 + - 0.0 + - - 1.1285148646 + - 1.2012836915 + - 0.0 + - - -0.2589880512 + - 1.2109129864 + - 0.0 + - - -0.9216314357 + - -2.1989e-06 + - 0.0 + - - -0.2589854051 + - -1.2109154257 + - 0.0 + - - 1.128517746 + - -1.2012817308 + - 0.0 + - - -2.270677204 + - -3.55e-08 + - 0.0 + - - 2.9057635912 + - 3.6366e-06 + - 0.0 + - - 1.6674434771 + - 2.1396541668 + - 0.0 + - - -0.8264484929 + - 2.1313698765 + - 0.0 + - - -0.8264360389 + - -2.1313786607 + - 0.0 + - - 1.6674527115 + - -2.1396493507 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index 73716745cd..a11aa949c2 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.213965567453668 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1686754738 + - -0.1720594637 + - 0.0 + - - -0.2293151158 + - 0.5096459993 + - -0.0 + - - -1.0854447922 + - -0.3160791027 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index 1fccad7c34..63dab9c8b6 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.72357144591729 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1893143134 + - -0.2231781463 + - 1.073e-07 + - - -0.1054203043 + - 0.5477485097 + - 1.387e-07 + - - -1.1829119402 + - -0.3397906554 + - -3.56e-08 + - - 2.0319664702 + - 0.4700412254 + - -1.1298e-05 + - - 1.2603724298 + - -0.8538353248 + - -0.8856706385 + - - 1.2603836867 + - -0.8538204139 + - 0.8856805572 + - - -0.2049398856 + - 1.1741540538 + - 0.8880790846 + - - -0.2049392941 + - 1.174154178 + - -0.8880788611 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 34b4d21787..7d97e80d70 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -166.3067429629228 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.96197e-05 + - 6.0686e-06 + - -0.3404162589 + - - 0.5922936992 + - -1.1030419345 + - 0.1285860954 + - - -1.2514445101 + - 0.0386180764 + - 0.1286255866 + - - 0.6591969384 + - 1.0644059891 + - 0.1286066845 + - - -0.0001174294 + - 0.000124409 + - -1.4298677447 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index 1ccec81060..97f87524cc 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.70478103679424 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0961001352 + - -0.1219899955 + - -0.0 + - - -0.1243830418 + - 0.402918809 + - 0.0 + - - -1.1398253707 + - -0.1649503617 + - -0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index 0a745d7d0d..8089dc17a4 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.28972279732595 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.698924052 + - 0.1880695004 + - -0.0 + - - -0.589667521 + - -0.0305172095 + - -0.0 + - - 1.1134633771 + - -0.8537621163 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index e570164bf7..dd9f054633 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 C u1 p1 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.972495995721836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7628949559 + - - 0.0 + - 0.0 + - -0.5085966373 + isotopes: + - 12 + - 19 + symbols: + - C + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 31d5de0f27..64f3446b1b 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.35840670725486 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7075799232 + - - 0.0 + - 0.0 + - -0.6289599317 + isotopes: + - 16 + - 19 + symbols: + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index fdd9c7eb04..8b8a044413 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 224.65394043692874 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5240511022 + - - -2.6e-09 + - 0.0 + - -0.6625191154 + - - 0.9703917662 + - -0.0 + - 1.0779231785 + - - -0.9703917662 + - 0.0 + - 1.0779231785 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index b6cd4102da..17b1c31318 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.79065006160858 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5262594264 + - - 0.0 + - 0.0 + - -0.671853413 + - - 0.9388572259 + - -0.0 + - 1.1086353452 + - - -0.9388572259 + - 0.0 + - 1.1086353452 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index d2377f10c4..161fc42b1d 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -107.59811893053242 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6e-09 + - -0.0 + - 0.315739131 + - - -1.1325245047 + - 0.0 + - -0.208989239 + - - 1.1325245044 + - -0.0 + - -0.2089892383 + - - 0.0 + - 0.0 + - 1.4493930322 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index a9aefad6b2..7028282866 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.67388150961213 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1303557232 + - -0.4013866813 + - 0.0001811821 + - - -1.1248375088 + - 0.2619470115 + - 6.07376e-05 + - - 1.1177135296 + - 0.0891442936 + - 0.0003975452 + - - -0.1024355212 + - -1.4971780893 + - 0.0001313048 + - - 1.0470069674 + - 1.0569030528 + - 0.000434294 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index c3776607b0..0bbdcb2e79 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.714303711569802 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6011486806 + - 0.2101636463 + - -0.0 + - - -0.6052985755 + - -0.0543176378 + - -0.0 + - - 1.2354965208 + - -0.8264407754 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 4c2f18185f..14a3ca4b5a 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.01463979562693 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6805316082 + - -0.4275306649 + - 0.0 + - - 1.5811003189 + - 0.3312352719 + - 0.0 + - - -1.0121464424 + - 0.0784560053 + - 0.0 + - - 0.7502095549 + - -1.5209162855 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 1e85934cb1..7d43d67fab 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.1098107080227 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0864164063 + - -0.1950138182 + - -0.0 + - - -0.1288936087 + - 0.3778991738 + - 0.0 + - - -1.1235163202 + - -0.2473131548 + - 0.0 + - - -0.0162554426 + - 1.4662345598 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index c695db8ea4..9c35a77d72 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u1 p0 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.188346817094306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5585069035 + - -0.1738753065 + - -0.0 + - - 1.3594785412 + - 0.6143559264 + - -0.0 + - - -0.5888149952 + - 0.053611989 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index 541a664db4..942911abc3 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.138841109629112 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.072280608 + - -0.2401843842 + - -6.1972e-06 + - - -1.1662906994 + - 0.2323796667 + - 6.9326e-06 + - - 1.1413879928 + - 0.1247480449 + - 3.814e-06 + - - 0.0971851128 + - -1.3790409216 + - -3.77492e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index b9c80e2eb0..d37df867e8 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p1 c-1 {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.19918492926568 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0807498924 + - -0.1226126087 + - 0.0 + - - -0.2380625103 + - 0.0277708666 + - 0.0 + - - -1.4036097197 + - 0.001629888 + - 0.0 + - - 1.4420967515 + - 0.7767254756 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index e4c70f7c6a..4f5f322092 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.4397625367718 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0908622992 + - -9.6799e-06 + - 0.0 + - - 0.7594960912 + - -2.05273e-05 + - 0.0 + - - -0.1270305245 + - 1.1758489247 + - -1.7e-09 + - - -1.3956219311 + - 0.7369808092 + - 0.0 + - - -1.3956553435 + - -0.7369441613 + - 0.0 + - - -0.1270746735 + - -1.1758625031 + - 0.0 + - - 2.6530768115 + - 0.9253173605 + - 0.0 + - - 2.6531304582 + - -0.9253046864 + - 0.0 + - - 0.2169195871 + - 2.1989245974 + - 0.0 + - - -2.2848999144 + - 1.3499289009 + - 0.0 + - - -2.2849434963 + - -1.3498786214 + - 0.0 + - - 0.2168610475 + - -2.1989447248 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index f137d2bf02..fc2f6a0af8 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.1845493909135083 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0002689359 + - -1.154637392 + - -2.5e-09 + - - -1.0888252423 + - -0.3448967134 + - 0.0 + - - -0.7169224507 + - 0.9532303875 + - 0.0 + - - 0.7164210419 + - 0.9536294429 + - 0.0 + - - 1.0890230185 + - -0.344403055 + - 0.0 + - - -2.0433100034 + - -0.8404612695 + - 0.0 + - - -1.3742862615 + - 1.8056247681 + - 0.0 + - - 1.3735602203 + - 1.8062528917 + - 0.0 + - - 2.0437063521 + - -0.8396776267 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index f86a8e0e61..038e57a259 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.48935351603031 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7134656017 + - -0.1710442007 + - 0.0 + - - 0.6547465874 + - 0.3904911309 + - -0.0 + - - -0.6547484879 + - -0.3904964098 + - 0.0 + - - -1.7134625261 + - 0.1710489365 + - -0.0 + - - 0.5441106155 + - 1.4897644594 + - -0.0 + - - -0.5441238176 + - -1.4897706727 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index b6360952dc..9f2adc7299 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.672742794820955 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7067970477 + - 0.0733862933 + - 0.098963282 + - - -0.7067999582 + - 0.0734996458 + - -0.0988938241 + - - 1.1435156687 + - 0.3227092799 + - -0.7775707808 + - - 1.0545635656 + - -0.8366054923 + - 0.3787645264 + - - -1.0546094308 + - -0.836214572 + - -0.3796016385 + - - -1.1434494302 + - 0.3219092106 + - 0.7779216875 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 9a88bdea20..c505b39411 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.033512586184145 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1863163269 + - 0.2657922298 + - 0.0006742138 + - - 0.8585163558 + - 0.6944452672 + - -0.0014049962 + - - -0.1733046361 + - -0.1851669176 + - -0.0003628965 + - - 0.1695777586 + - -1.480636089 + - -0.0001403866 + - - -1.74875481 + - 0.3619944035 + - 0.000292062 + - - 2.6643784139 + - 0.5986272464 + - 0.8287961766 + - - 2.6669983125 + - 0.5994053221 + - -0.8255822899 + - - 0.6138798698 + - 1.6717261975 + - 0.0004531278 + - - -0.5663780322 + - -2.1613070886 + - 0.0003037572 + - - 1.1401531239 + - -1.7465704828 + - -0.0003682026 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index 1b47a69fad..15d520fed5 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.448872851904376 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5923984926 + - -0.024380524 + - 0.0688270747 + - - -0.735124387 + - 0.1512798258 + - -0.0221232974 + - - 1.0153268165 + - -0.9035355915 + - -0.194845481 + - - 1.1324290387 + - 0.7954297054 + - -0.1548115621 + - - -1.1486745946 + - -0.7801892265 + - 0.0227306018 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index 2c1f8fbfe7..dd41b1d50d 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p2 c-1 {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.1718492953924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117101151 + - -0.1397533404 + - 0.0 + - - -0.1113990397 + - 0.0172400302 + - -0.0 + - - -1.2298787004 + - 0.012222854 + - -0.0 + - - 1.5692361236 + - 0.7720331939 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index 4d0ebfb344..dc572cb397 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.304391237021925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0710595236 + - - 0.0 + - 0.0 + - -1.2080119006 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index ad19e85242..b035486e9b 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c0 {1,T} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.27915035051868 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 2.4769e-06 + - -0.4959063589 + - - -0.0 + - -1.0244e-06 + - 0.6483122641 + - - -0.0 + - -7.6906e-06 + - -1.5627476955 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 2f5c40b188..5a04dbd1cb 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.61051693242511 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0923622076 + - - 0.0 + - 0.0 + - -0.8312598688 + isotopes: + - 19 + - 1 + symbols: + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index 62d90f9f6a..e53c43becc 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p1 c-1 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.14834067694548 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -8.41134e-05 + - 0.7357997181 + - - 0.0 + - 0.0001561952 + - -0.4272179527 + - - -0.0 + - -0.0005886861 + - -1.4242726397 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index b8beb6db17..0061674a4c 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.884942456264827 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7075051338 + - -0.1127480467 + - -0.0597311666 + - - 0.7075051338 + - 0.1127480467 + - -0.0597311666 + - - -1.0147027503 + - 0.6289117891 + - 0.477849273 + - - 1.0147027503 + - -0.6289117891 + - 0.477849273 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index c1294404bf..d5455c234b 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.157806215462844 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1030486621 + - - -0.9654222015 + - -0.0 + - -0.8243890478 + - - 0.9654222015 + - 0.0 + - -0.8243890478 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 0534dea567..954113187b 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 O u0 p3 c-1 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.355294560159205 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1072197758 + - - 0.0 + - 0.0 + - -0.8577582061 + isotopes: + - 16 + - 1 + symbols: + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 36e34769d0..a69ad469b9 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.8589724126802 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1149895385 + - -0.0179666658 + - -0.0 + - - -0.1348758805 + - 0.4214282757 + - 0.0 + - - -1.1522067905 + - -0.1738060997 + - 0.0 + - - 1.1069932986 + - -0.9943875306 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index e7d8898a47..1fdf79cb06 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.652849662568096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1082169676 + - - 0.0 + - 0.0 + - -0.8657357406 + isotopes: + - 16 + - 1 + symbols: + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 4d1eca85b0..0bda63eb58 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.627273502056203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6829283215 + - -1.50732e-05 + - -0.1524625073 + - - 0.7182161335 + - 1.71124e-05 + - 0.1399041009 + - - -1.042798201 + - -0.8113202521 + - 0.3408828255 + - - -1.0428018053 + - 0.8113814084 + - 0.340730028 + - - 1.1203691891 + - -9.25432e-05 + - -0.7336081096 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index 394dc4b8c3..171f24e83f 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.770853178765882 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6818983997 + - -0.0270917972 + - 0.0510188203 + - - -0.6684498835 + - 0.1261120608 + - -0.0173938942 + - - 1.2381600256 + - 0.8852314293 + - -0.0815782817 + - - 1.1149271297 + - -0.9992505665 + - -0.1331047464 + - - -1.0968784858 + - -0.7323265657 + - 0.04772126 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index 34fcd3eed3..c4c5990af6 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.04964124669718 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7040430081 + - 0.2255010502 + - 0.0 + - - -0.5454750739 + - -0.1551391827 + - -0.0 + - - 1.2483106628 + - -0.7439862888 + - -0.0 + - - -1.1087681207 + - 0.6320934495 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index 05b8b9b688..4d94cc182c 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 170.00753987545644 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6230339425 + - -0.0337649067 + - -0.0 + - - -0.6094021341 + - 0.1306457625 + - -0.0 + - - 1.0676936318 + - -1.029567246 + - 0.0 + - - 1.2227694436 + - 0.8745376926 + - -0.0 + - - -1.1534496578 + - -0.6875471058 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index abb42db8f4..124f4cc299 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c+1 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 144.15349663473532 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1043463203 + - 0.111810805 + - 0.0 + - - -0.1109514145 + - -0.01009522 + - -0.0 + - - -1.2303854134 + - -0.0172775537 + - -0.0 + - - 1.6740212322 + - -0.6956946902 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index e73e4ddde2..3b33b5426d 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.70054573214278 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0843886344 + - 0.1180619174 + - -0.0 + - - -0.5918457557 + - -0.0084787924 + - -0.0 + - - 1.3862687711 + - -0.800355868 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index e383ddab77..7e84a53020 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.361278178940292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6900668133 + - 0.1201402477 + - -0.0 + - - -0.7171047545 + - -0.0157446558 + - 0.0 + - - 0.933408284 + - -0.8194200796 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 6163973532..dacf985660 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u0 p3 c-1 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.53327513342942 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7917354693 + - - 0.0 + - 0.0 + - -0.7037648616 + isotopes: + - 16 + - 19 + symbols: + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index 0a3c14d7a6..d67c0815b7 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u2 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.16964731705089 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1296151357 + - - 0.0 + - 0.0 + - -0.90730595 + isotopes: + - 14 + - 1 + symbols: + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index 4c85772032..2a79dd1c94 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.45641965047776 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6317504157 + - 0.1228336563 + - -0.0 + - - -0.5845546646 + - 0.1000737871 + - -0.0 + - - 1.4059020891 + - -0.6548223429 + - 0.0 + - - -1.104521931 + - -0.7826961045 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index 49f9a14d5f..d32a80b043 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.8981571260139186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2695768858 + - -0.6763774882 + - -1.8336e-06 + - - 6.12e-08 + - 0.1251782042 + - -9.3484e-06 + - - -6.8987e-06 + - 1.4523625993 + - -1.517e-07 + - - -1.2695703268 + - -0.6763881262 + - 1.9974e-06 + - - 1.3128250555 + - -1.3286692718 + - -0.876086718 + - - 1.314506396 + - -1.3257331295 + - 0.8781902795 + - - 2.1505532613 + - -0.0362567623 + - -0.0018831419 + - - -0.9246552818 + - 2.0163467271 + - 0.0001800235 + - - 0.9246340063 + - 2.0163589891 + - -0.0001620549 + - - -2.150551245 + - -0.0362731163 + - 0.0015586903 + - - -1.3143518578 + - -1.3259962469 + - -0.8780096912 + - - -1.3129586631 + - -1.3284283242 + - 0.8762686304 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 816379f411..b45cebb224 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.604316798665486 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1577693359 + - -0.1238307159 + - 0.0 + - - -0.044812105 + - 0.0175475058 + - -0.0 + - - -1.2061907506 + - 0.0154433113 + - 0.0 + - - 1.8140132832 + - 0.6379834857 + - -0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index 9b2e05c544..03e3ca6f91 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {2,T} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.88232425235198 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -8.37013e-05 + - 1.1723919822 + - - 0.0 + - 8.50498e-05 + - 0.0219533991 + - - -0.0 + - -2.87182e-05 + - -1.1777193566 + - - 0.0 + - 0.0001366049 + - 2.2337291662 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index efae551142..371b03e37f 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.559515916593924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.646302204 + - -1.3956354157 + - 4.93628e-05 + - - -0.5175141763 + - 0.099892497 + - 2.36944e-05 + - - -1.5830743665 + - 0.899417151 + - -7.91872e-05 + - - 0.8312778125 + - 0.684411271 + - 0.0001097763 + - - 1.9670214037 + - -0.0055668525 + - -8.80857e-05 + - - -1.6930575423 + - -1.6946214471 + - -0.000173875 + - - -0.1636643346 + - -1.8286231476 + - -0.8786732674 + - - -0.1640599076 + - -1.8285259995 + - 0.8790396278 + - - -2.589760542 + - 0.5013709482 + - -0.0001754992 + - - -1.4740115877 + - 1.9771740295 + - -8.01944e-05 + - - 0.870493071 + - 1.7696591372 + - 0.0003259513 + - - 1.9807544944 + - -1.0883042076 + - -0.0003212893 + - - 2.9248555325 + - 0.4967587825 + - -3.48183e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index 49936016b8..b0673cf6ce 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.742294868727651 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.2058575763 + - - 0.0 + - 0.0 + - -0.1030918521 + - - 0.0 + - 0.0 + - -1.2599815853 + - - 0.9409077998 + - 0.0 + - 1.7316312006 + - - -0.9409077998 + - 1.805e-07 + - 1.7316312006 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index 9544857221..1da748f374 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.01015784844229 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1872042064 + - -0.5892222772 + - 0.0 + - - 1.2187839119 + - 0.0225855867 + - 0.0 + - - 5.331e-07 + - 0.8363610345 + - 0.0 + - - -1.2188047289 + - 0.0226210074 + - 0.0 + - - -2.1871918639 + - -0.5892391174 + - 0.0 + - - 1.68374e-05 + - 1.4799133529 + - -0.8807529167 + - - 1.68374e-05 + - 1.4799133529 + - 0.8807529167 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index 58a14f3654..f1a33c53ea 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.52672258675035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3388410666 + - 0.0 + - 0.9799468426 + - - 1.1765606731 + - 0.0 + - 0.302415749 + - - 1.2082537354 + - 0.0 + - -1.0780435511 + - - 0.0 + - 0.0 + - -1.7601344244 + - - -1.2082537354 + - -1.72e-08 + - -1.0780435511 + - - -1.1765606731 + - -6.45e-08 + - 0.302415749 + - - -2.3388410666 + - 3.75e-08 + - 0.9799468426 + - - 0.0 + - 0.0 + - 1.0254841168 + - - 2.1577895972 + - 0.0 + - -1.5936852714 + - - 0.0 + - 0.0 + - -2.8419816317 + - - -2.1577895972 + - 7.85e-08 + - -1.5936852714 + - - 0.0 + - 0.0 + - 2.105738663 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index 17bca867ed..3b31c7c2b5 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.332365649036255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.5777e-05 + - 2.2429e-06 + - 1.25003e-05 + - - -0.2144461387 + - -0.8913654053 + - -0.5856307938 + - - -0.5317227304 + - -0.0523123193 + - 0.9476202669 + - - 1.070011562 + - 0.0622894796 + - 0.1871896801 + - - -0.324057355 + - 0.8813747877 + - -0.5492541546 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index b869f8d2be..8c98002e96 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.1567783449532705 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1495351868 + - -0.0198500478 + - 3.9787e-06 + - - -0.6592572478 + - 0.0866795386 + - 1.0498e-06 + - - 1.5171529942 + - -0.5205443126 + - 0.8917568973 + - - 1.5170887799 + - -0.5212561638 + - -0.891374127 + - - 1.5172108505 + - 1.0043411913 + - -0.0004283536 + - - -0.9005477806 + - -1.2303130457 + - 4.914e-06 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 859f6b4735..7b039f3ce2 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.79232620304799 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.61274e-05 + - 1.82073e-05 + - -0.1484052646 + - - 0.344760323 + - -0.9545212294 + - 0.2967708666 + - - -0.9991067171 + - 0.1787229703 + - 0.2968440109 + - - 0.6544431582 + - 0.7756890156 + - 0.2968167098 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index 7c27710a86..481f283fff 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.21764250531558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5841160363 + - -0.0289243928 + - 0.0 + - - -0.6643464052 + - 0.1546970861 + - -1.5e-09 + - - 1.2439644037 + - 0.8372937182 + - 0.0 + - - 1.0640097685 + - -1.0110226802 + - 0.0 + - - -1.1622455536 + - -0.7356042841 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 97c82b79a1..fedc43ec4b 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.63581200615663 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6645920876 + - -0.0203784853 + - 8.151e-07 + - - -0.7468365293 + - 0.1223609799 + - 1.2417e-06 + - - 1.0241890919 + - -0.5439739355 + - 0.8902419114 + - - 1.0839109172 + - 0.9834889437 + - -0.0002060557 + - - 1.0241493608 + - -0.5443176426 + - -0.8900523883 + - - -1.1451096614 + - -0.7518142932 + - 1.7079e-06 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index 240d11c2bc..f5ac29c414 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.51391377941578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5455214909 + - -2.676e-06 + - 1.9934e-06 + - - 0.7952412615 + - 1.7818e-05 + - -1.35605e-05 + - - -1.0295882052 + - -0.6658617435 + - -0.7748761538 + - - -1.0297854046 + - 1.0040287138 + - -0.1890695115 + - - -1.0294275369 + - -0.3382934586 + - 0.9640421892 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index f0c8523df9..983e1f36ec 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.212048542825975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5739933176 + - -1.14398e-05 + - -0.0133677092 + - - 0.7894550931 + - -5.3756e-06 + - -0.0072625702 + - - -1.0010866888 + - -0.9074666013 + - -0.4563258459 + - - -0.8695627643 + - 0.0004269137 + - 1.0516133539 + - - -1.0010313862 + - 0.9071513312 + - -0.4569806914 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 53cce0235d..d0bb807bc2 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.586389239285104 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1413370088 + - -0.6400672172 + - 0.0960228834 + - - 1.2380748635 + - 0.055083936 + - -0.033961046 + - - 0.0602528856 + - 0.9333095461 + - -0.2072852861 + - - -1.0790580166 + - 0.4369205845 + - 0.4324915834 + - - -1.5475586055 + - -0.775530866 + - -0.1353451042 + - - -0.103088903 + - 1.0677524197 + - -1.2834884811 + - - 0.2855879996 + - 1.9041570529 + - 0.2311440801 + - - -1.7913165425 + - -0.6409077683 + - -1.1946662047 + - - -2.4464086661 + - -1.0496069554 + - 0.4095966877 + - - -0.8062836787 + - -1.5734646015 + - -0.0351303157 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 47be618f6c..9ac582d3c4 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.84163223006981 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6349415293 + - -1.8e-08 + - -2.7967e-05 + - - -0.7519099532 + - 2.68e-08 + - -2.6113e-06 + - - 0.9858792446 + - 0.8932867424 + - -0.5153967786 + - - 0.9857823266 + - -0.0001216023 + - 1.0311953487 + - - 0.9858788317 + - -0.8931652728 + - -0.5156072669 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index 218540ea87..6ad5f76ad2 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.00417516095622 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3547645253 + - -0.4009203287 + - 6.524e-07 + - - 0.4736214814 + - 0.732551372 + - -1.34076e-05 + - - -0.8267921295 + - 0.4324993797 + - 1.91618e-05 + - - -1.2841556715 + - -0.6744123649 + - -1.17146e-05 + - - 1.1859780554 + - -1.0105552233 + - -0.8855957171 + - - 2.3596371086 + - 0.0083987989 + - -0.0014519134 + - - 1.187938398 + - -1.0089458236 + - 0.8870866614 + - - -1.417114416 + - 1.3565158858 + - 4.30619e-05 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index e3ddc8594b..9edada8331 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.150168295901082 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1205607674 + - -0.2235110839 + - -0.0217779293 + - - -0.0232868127 + - 0.6058374045 + - 0.0196519981 + - - -1.1528679801 + - -0.2709957902 + - 0.1015696084 + - - 1.9653913881 + - 0.4643050459 + - -0.0251862182 + - - 1.135238238 + - -0.8357771916 + - -0.9265516916 + - - 1.1680016381 + - -0.8640358105 + - 0.8603009227 + - - -1.5827575261 + - -0.1021584549 + - -0.7476682889 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index e33bdee031..c4d4b56833 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {5,S} 8 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.39798463344954 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4466473529 + - -1.2377706363 + - -1.39574e-05 + - - -0.6097063702 + - -0.0466539593 + - -5.2292e-06 + - - -1.6257953575 + - 0.5789865278 + - 2.81526e-05 + - - 0.5246649707 + - 0.7534088251 + - -4.50397e-05 + - - 1.7479816107 + - 0.0038467002 + - 2.68093e-05 + - - 1.8245118474 + - -0.6135248515 + - 0.8919082928 + - - 1.8243230876 + - -0.6140388883 + - -0.8915100734 + - - 2.5134419091 + - 0.7740635207 + - -0.0002757142 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index 9dc3c7f297..b4f896b2e9 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.69115343353749 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6293830052 + - -0.1346781787 + - -2.41209e-05 + - - 0.3531812208 + - 0.5101402571 + - 2.57007e-05 + - - -0.6715390557 + - -0.434849917 + - 4.09795e-05 + - - -1.7177774441 + - 0.0801356292 + - -3.6362e-05 + - - 2.1723924159 + - 0.172073947 + - -0.8916942377 + - - 1.4957708752 + - -1.2158351894 + - 0.0009376955 + - - 2.1730818543 + - 0.1735726436 + - 0.890699702 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index 0a54b665b2..b52b320c87 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.15672775032946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9770280044 + - -0.7223124014 + - -0.135842628 + - - 1.3221841472 + - 0.6026636666 + - 0.2332228384 + - - -0.1048992495 + - 0.7068244277 + - -0.2611389129 + - - -0.8835961218 + - -0.2932904222 + - 0.3627583518 + - - -2.2214482476 + - -0.2701841236 + - -0.0703724933 + - - 1.4220562935 + - -1.5571157445 + - 0.2902567689 + - - 2.0022058141 + - -0.8547986892 + - -1.2200519199 + - - 3.0027355027 + - -0.7714882656 + - 0.2309634533 + - - 1.3235242468 + - 0.735236268 + - 1.3180446639 + - - 1.888719434 + - 1.4364567078 + - -0.1896169141 + - - -0.5223130513 + - 1.6976312393 + - -0.0339989316 + - - -0.1401750859 + - 0.5754331193 + - -1.3535020961 + - - -2.7524677206 + - -1.0612556925 + - 0.4548720994 + - - -2.2942364801 + - -0.4469795678 + - -1.1505736161 + - - -2.6984679053 + - 0.6912545866 + - 0.1563268528 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 470cc23f3b..9bb1ebf10a 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.99270483819474 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.3476e-06 + - -5.65681e-05 + - 0.0 + - - -0.9473546937 + - -0.5139237509 + - 0.0 + - - 0.0283042205 + - 1.0771798891 + - 0.0 + - - 0.9190645586 + - -0.5629167295 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index 3fdea90c89..3671474700 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.73295886906751 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6104612109 + - -0.0161605303 + - 5.107e-07 + - - -0.8121890396 + - 0.1433369302 + - 1.784e-06 + - - 1.0717145299 + - -0.5431806777 + - -0.8821161383 + - - 1.09692835 + - 0.9750323992 + - -0.0001563646 + - - 1.0717607294 + - -0.5429216648 + - 0.8822517629 + - - -1.2178475973 + - -0.795325386 + - 5.1877e-06 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index 3c401fa2e4..19cd98c364 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.842755962704096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6258391663 + - -0.0124440418 + - 4.88052e-05 + - - -0.7988418585 + - 0.1529064409 + - 2.10664e-05 + - - 0.961010315 + - -0.5817892712 + - -0.8778619313 + - - 1.1257181275 + - 0.9548124857 + - 0.0018531399 + - - 0.9610689062 + - -0.5853557602 + - 0.8755690194 + - - -1.2109393369 + - -0.7833482894 + - -5.237e-07 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 85f67a9937..599dc05231 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.812463006598237 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7060102127 + - -5.297e-07 + - 0.0177552676 + - - 0.7482210375 + - -2.947e-07 + - -0.1211063759 + - - -1.115235154 + - 0.8767778765 + - -0.4838896748 + - - -1.0714174799 + - -6.5448e-05 + - 1.0513726399 + - - -1.1152498236 + - -0.8767056043 + - -0.48400599 + - - 1.1502074588 + - 0.8121580617 + - 0.3288693399 + - - 1.1502090122 + - -0.8121596449 + - 0.3288667109 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index 90252abb9c..cc5272250d 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.673920748525607 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2149825493 + - -3.9001e-06 + - 0.0449957477 + - - -0.7527550034 + - -2.36449e-05 + - -0.3649498427 + - - 0.0530635726 + - -1.1870921926 + - 0.163846212 + - - 1.5202612844 + - -0.7754637341 + - -0.0312441694 + - - 1.5202789812 + - 0.7754584979 + - -0.0311073733 + - - 0.0530408466 + - 1.1871116832 + - 0.1637390951 + - - -2.7359206986 + - 0.8819808428 + - -0.3323101927 + - - -2.3039652764 + - -0.0002606481 + - 1.1348041564 + - - -2.7360771213 + - -0.8817108425 + - -0.3327405775 + - - -0.6853160276 + - -7.36855e-05 + - -1.4605041046 + - - -0.1698031068 + - -1.3103085757 + - 1.2292419689 + - - -0.1962120258 + - -2.1275470851 + - -0.3302936617 + - - 2.1652474348 + - -1.1882483998 + - 0.7443990878 + - - 1.894687396 + - -1.1534533076 + - -0.9839240586 + - - 1.8949716323 + - 1.1536191647 + - -0.9836119547 + - - 2.1650781632 + - 1.1880731941 + - 0.7447823098 + - - -0.1699571138 + - 1.3105334246 + - 1.2290819417 + - - -0.1961760486 + - 2.1274756617 + - -0.3306029314 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index beef08debf..757e7e035d 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -107.24793750015988 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5047153108 + - - -1.1015957955 + - 1.7e-09 + - -0.2907624355 + - - 1.1015957955 + - -1.7e-09 + - -0.2907624355 + - - 0.0 + - -0.9112486746 + - 1.1027159012 + - - 2.44e-08 + - 0.9112486746 + - 1.1027159012 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index be5d3f4f8a..155bda74b5 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 92.91387163765727 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1001940936 + - - -0.9992055561 + - -0.0 + - -0.3005822808 + - - 0.9992055561 + - 0.0 + - -0.3005822808 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index 9ef31fb0b1..71cc4eea4e 100644 --- a/input/reference_sets/main/Methyleneamidogen anion.yml +++ b/input/reference_sets/main/Methyleneamidogen anion.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.04003121723741 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4878159788 + - - 0.0 + - 0.0 + - -0.749273603 + - - 0.9273314686 + - -0.0 + - 1.1590086897 + - - -0.9273314686 + - 0.0 + - 1.1590086897 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index fa76c02a7a..013d4dc5df 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.573325022744974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5007246046 + - - 0.0 + - 0.0 + - -0.7349428539 + - - 0.937474576 + - -0.0 + - 1.0701264898 + - - -0.937474576 + - 0.0 + - 1.0701264898 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 5cc26ee19a..dabccd2914 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.04979660819748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1600067534 + - - 0.0 + - 0.0 + - -0.9600405206 + isotopes: + - 12 + - 1 + symbols: + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index 4ab335146f..27ffc0d8c8 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 260.4419994616076 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.53306e-05 + - -8.41919e-05 + - 0.0 + - - 0.0764720219 + - 1.0875135388 + - 0.0 + - - -0.9805217919 + - -0.4773506151 + - 0.0 + - - 0.9041417539 + - -0.6096577721 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index cdc7d44525..0aa9aa0bc1 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.054524648404453 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0390685402 + - -0.2189543143 + - -3.66e-08 + - - -0.0628510854 + - 0.6097213119 + - 3.653e-07 + - - -1.2237163405 + - -0.2781719131 + - -4.49e-08 + - - 1.0573787121 + - -0.8747058337 + - -0.8876988219 + - - 1.9433531315 + - 0.4107253025 + - -1.48787e-05 + - - 1.0573963223 + - -0.8746887729 + - 0.8877113565 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index 09e88720f6..2b28c04e0e 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.597978983206469 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0856953681 + - -0.1816616203 + - -1.2881e-06 + - - -0.1589513623 + - 0.5428342703 + - 2.3287e-06 + - - -1.1728922502 + - -0.2788524566 + - 3.761e-07 + - - 1.1370956855 + - -0.797653417 + - 0.8950223507 + - - 1.1367337814 + - -0.7982449144 + - -0.8946345983 + - - 1.8667472251 + - 0.5740135436 + - -0.0004016624 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 0de305fa8d..0b03dd1194 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.55817782497531 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7666426522 + - -0.2953445567 + - 0.1777647395 + - - -0.507583215 + - 0.1612890448 + - -0.5078972492 + - - 1.077027075 + - -0.526423158 + - 0.0559445519 + - - 0.3782604217 + - 1.1430786963 + - 0.1534994037 + - - -1.6055048746 + - -0.3710270178 + - 1.2533252076 + - - -2.5757531525 + - 0.4154375044 + - -0.0071465466 + - - -2.0819716418 + - -1.2717526136 + - -0.189265783 + - - -0.5692535249 + - 0.2384086667 + - -1.5874799894 + - - 0.8736348352 + - 1.888747336 + - -0.4536141587 + - - 0.1022078324 + - 1.4688175462 + - 1.1488670766 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index 417e2e2a1b..b104827e1a 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.68791508940241 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0890928764 + - 0.6135054243 + - -0.0 + - - -6.7373e-06 + - 5.03678e-05 + - 0.0 + - - -1.0759605852 + - 0.6362404292 + - 0.0 + - - -0.0131263961 + - -1.2497899252 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index 25414850e4..27d57297e8 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,S} {3,D} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.419997293764215 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.107212639 + - 0.5659242938 + - 0.0 + - - -0.1428426874 + - -0.0354833901 + - 2.3e-09 + - - -0.1434020989 + - -1.2397422511 + - 0.0 + - - -1.053236686 + - 0.728858492 + - 0.0 + - - 1.7153079783 + - -0.1919405469 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index 40d97febdb..35b6cd2912 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u1 p1 c0 {2,D} 2 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.478157585811214 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6088353476 + - - 0.0 + - 0.0 + - -0.5327309291 + isotopes: + - 14 + - 16 + symbols: + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index 602e73550b..fadfa95f3f 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u1 p0 c0 {1,T} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 107.02041969290877 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6239793759 + - - 0.0 + - 0.0 + - -0.5348394651 + isotopes: + - 12 + - 14 + symbols: + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 62d2397c8d..202b825a8d 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.223485043075044 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4576080186 + - - -1.0613247735 + - -0.0 + - -0.2002035081 + - - 1.0613247735 + - 0.0 + - -0.2002035081 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 87000f5129..4f3e770cb6 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.079645689836077 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2764982757 + - -1.075791438 + - -9.8422e-05 + - - 1.714140828 + - 1.956e-07 + - 3.19e-08 + - - 2.2765034941 + - 1.0757894262 + - 9.82568e-05 + - - 0.2372647081 + - 1.639e-07 + - 1.661e-07 + - - -0.4254927241 + - -1.2135004228 + - 3.62723e-05 + - - -1.8110158333 + - -1.2050692206 + - 4.01447e-05 + - - -2.5006827991 + - 9.928e-07 + - -5.84e-08 + - - -1.8110156675 + - 1.2050703363 + - -4.01617e-05 + - - -0.4254922512 + - 1.2135010756 + - -3.60738e-05 + - - 0.141833995 + - -2.1319050234 + - 6.27994e-05 + - - -2.3525440023 + - -2.1412599478 + - 7.39624e-05 + - - -3.5829800057 + - 1.541e-07 + - -2.775e-07 + - - -2.3525439976 + - 2.141260652 + - -7.43196e-05 + - - 0.1418414585 + - 2.1319013381 + - -6.28015e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index 5e2c2c61b7..b6278933a6 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.237423210175312 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3206131058 + - - -1.0919743092 + - -0.0 + - -0.1402682338 + - - 1.0919743092 + - 0.0 + - -0.1402682338 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 5580056c38..9ba84626ff 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.972144085253332 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.317777914 + - 0.0003044586 + - -0.0034605072 + - - 0.1722086368 + - 6.233e-07 + - -0.0089350052 + - - 0.7273020422 + - 1.0779285406 + - 0.0023153957 + - - 0.7266853402 + - -1.0782487517 + - 0.0023148665 + - - -1.6542726228 + - -0.9025252683 + - -0.4994101619 + - - -1.6224110331 + - -0.0025367472 + - 1.040362711 + - - -1.6540083768 + - 0.9057925898 + - -0.494686567 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index a502d20b0f..f5caf38516 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p0 c+1 {1,D} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 231.11046492436208 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.3e-09 + - -1.1113887148 + - - 0.0 + - -1.44e-08 + - 2.2e-09 + - - 0.0 + - 6.3e-09 + - 1.1113887129 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index 7d7525594c..ddf6765df5 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.545298936774127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6562271065 + - -1.0171246451 + - 0.0 + - - -0.065232113 + - -0.0001122266 + - 0.0 + - - 0.6560025679 + - 1.0173052856 + - -0.0 + - - -1.2551515756 + - -8.24422e-05 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index f0c2a6cf1b..1780dfcb78 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.130882750238811 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0511932749 + - -0.0615396122 + - -0.0 + - - -0.8002697321 + - 0.5268089954 + - 0.0 + - - -1.5335496935 + - -0.330186195 + - -0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index 68905e3f92..a82cf0cfbd 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.927936381894195 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5576985092 + - 0.1576390138 + - -0.0 + - - -0.619966207 + - -0.0410015939 + - -0.0 + - - 1.0558400917 + - -0.7754603451 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index fb9cd13b68..b30451d057 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p1 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.150321417257278 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1621894841 + - -0.5191791209 + - -0.0 + - - -1.0470027353 + - 0.254871325 + - 0.0 + - - 1.0750223891 + - 0.0700300092 + - -0.0 + - - 0.911169158 + - 1.0350431734 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index d5bc927262..ace3b82bc4 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p0 c+1 {1,D} {3,D} 3 N u0 p2 c-1 {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.57705142780294 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -3.74502e-05 + - 1.1902010872 + - - -0.0 + - 7.27488e-05 + - 0.0753845873 + - - 0.0 + - -3.08862e-05 + - -1.1073874651 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index 2e89a95fc5..5362f4be39 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.360859424890677 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5385433221 + - -0.0260916563 + - -4.0e-10 + - - 0.7309499368 + - 0.0064543392 + - 8.0e-10 + - - -1.0388981146 + - 0.0655034401 + - -0.87583556 + - - -1.0388981146 + - 0.0655034401 + - 0.87583556 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index f55c3cd786..f57fa1395a 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.453373616303317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2470305305 + - -1.3433e-06 + - -3.0e-10 + - - -0.5837965152 + - -1.23e-08 + - 0.0 + - - -1.0695559014 + - 1.0807150106 + - -1.4e-09 + - - -1.0695620252 + - -1.0807121452 + - -1.4e-09 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 4d9443a112..2e8303decc 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 S u0 p2 c0 {6,S} {8,S} 8 S u0 p2 c0 {1,S} {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.934520976712275 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1860568416 + - -0.8086952063 + - 0.5019390409 + - - 2.1201115103 + - 0.9761449149 + - -0.5019473414 + - - 0.8086596935 + - 2.1859886896 + - 0.5020162627 + - - -0.976105749 + - 2.1200602739 + - -0.5020078637 + - - -2.1860568416 + - 0.8086952063 + - 0.5019390409 + - - -2.1201115103 + - -0.9761449149 + - -0.5019473414 + - - -0.8086596935 + - -2.1859886896 + - 0.5020162627 + - - 0.976105749 + - -2.1200602739 + - -0.5020078637 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index e3aee9478c..43b191b3a2 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.1040856929722 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3440798952 + - 0.0 + - 1.7018265093 + - - 0.6924921461 + - 0.0 + - 0.5303488013 + - - 1.392998352 + - 0.0 + - -0.6571908725 + - - 0.6933054141 + - 0.0 + - -1.85652283 + - - -0.6933054141 + - -5.15e-08 + - -1.85652283 + - - -1.392998352 + - -3.87e-08 + - -0.6571908725 + - - -0.6924921461 + - 4.63e-08 + - 0.5303488013 + - - -1.3440798952 + - 4.48e-08 + - 1.7018265093 + - - 2.4741830628 + - 0.0 + - -0.625387434 + - - 1.2376538959 + - 0.0 + - -2.7908341616 + - - -1.2376538959 + - -1.812e-07 + - -2.7908341616 + - - -2.4741830628 + - -6.81e-08 + - -0.625387434 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index b423d29171..01fa711fc8 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.435481462067024 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0004859948 + - -1.0658690108 + - 0.0027792537 + - - -1.0338772476 + - -0.0620029019 + - -0.0014942308 + - - -0.0005547527 + - 1.0736363428 + - 0.0014489655 + - - 1.0338721637 + - -0.0609971266 + - -0.0014801832 + - - -1.6584435537 + - -0.1325182408 + - -0.8943591494 + - - -1.6658328674 + - -0.1322079221 + - 0.8860720344 + - - -0.0008644458 + - 1.6978699836 + - 0.8914432737 + - - -0.0008557611 + - 1.704645895 + - -0.8837335061 + - - 1.6658835591 + - -0.1305873447 + - 0.8860948118 + - - 1.6585187734 + - -0.1309048625 + - -0.8943367171 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index a9493f2ea3..97cdb88ac0 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.673870662590826 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.730794103 + - -0.3731647794 + - -3.3909e-05 + - - 4.6298e-06 + - 0.8477473981 + - 2.4399e-06 + - - -0.7308422162 + - -0.3731304686 + - 1.41581e-05 + - - 1.263924835 + - -0.5909209254 + - 0.9186874998 + - - 1.2638641407 + - -0.590902418 + - -0.9187949608 + - - -1.263922741 + - -0.5908615684 + - 0.9187706675 + - - -1.2639829419 + - -0.590843101 + - -0.9187117593 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index 1b25731f83..3c8325c70b 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.718823092031975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2556806851 + - -0.1315074788 + - 0.0 + - - -0.0226417922 + - 0.036177769 + - 0.0 + - - -1.1892079766 + - 0.0081051622 + - 0.0 + - - 2.1154304553 + - 0.5071369609 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index 79408f9612..17813fe2a7 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c+1 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 198.11648515995807 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.4905e-06 + - 0.0 + - 0.5137366825 + - - 3.5531e-06 + - 0.0 + - -0.5866090001 + - - 2.85186e-05 + - 0.0 + - 1.6104519057 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 1165009839..cde2cdea2a 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.48530520785368 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.7996e-06 + - 5.84926e-05 + - -0.0755541902 + - - -0.0355211666 + - -0.9398575064 + - 0.2013856593 + - - 0.831957985 + - 0.4389616179 + - 0.2015288096 + - - -0.7964832154 + - 0.5004279478 + - 0.201519053 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index e69be6d01e..bec606c84d 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.27402460176336 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0874693878 + - -0.0 + - 0.2642897805 + - - 0.0 + - 0.0 + - -0.5946520242 + - - -1.0874693878 + - 0.0 + - 0.2642897805 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index 3889f09f2e..a2cabc39df 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p1 c+1 {1,S} {3,D} 3 O u0 p2 c0 {2,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.96105343436039 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0616830383 + - 0.0 + - 0.2136329769 + - - 0.0 + - 0.0 + - -0.4272659099 + - - -1.0616830383 + - -0.0 + - 0.2136329769 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index 23616588ee..f735f3cf40 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.0657758151188905 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4964319122 + - -0.3121305488 + - -0.1228842213 + - - 0.480942692 + - 0.6497705395 + - 0.0275530788 + - - -1.0289555855 + - -0.1253069115 + - -0.0019372012 + - - 1.6732481184 + - -0.5709024304 + - 0.7955815606 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 7f972a7f43..ee864b3f04 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p1 c0 {1,S} {3,D} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.3554845567579803 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2773363026 + - -0.4680932102 + - 6.041e-07 + - - 0.5288525832 + - 0.7284056088 + - -3.543e-07 + - - -0.8214186071 + - 0.540525219 + - 1.02e-07 + - - -1.1587553327 + - -0.5895700895 + - 1.836e-07 + - - 0.5704618252 + - -1.1496150053 + - -4.1811e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index bf5b97dbe9..45794657e6 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.723172910716386 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1695986437 + - -0.7496438262 + - 0.0 + - - 1.1917768719 + - 0.6456804425 + - 0.0 + - - 9.59072e-05 + - 1.3622731018 + - 0.0 + - - -1.1916771449 + - 0.6458410593 + - 0.0 + - - -1.1697120074 + - -0.7494863042 + - 0.0 + - - -0.0001077826 + - -1.541252139 + - 0.0 + - - 2.1441656327 + - -1.2451496913 + - 0.0 + - - 2.1410308434 + - 1.1804103277 + - 0.0 + - - 0.0001645544 + - 2.4484165875 + - 0.0 + - - -2.1408576676 + - 1.1806962417 + - 0.0 + - - -2.1443502904 + - -1.244847471 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 75c3ba021d..f21bbd77a8 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.850584055627337 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8462532073 + - 0.0291754429 + - 6.701e-07 + - - 1.1240013283 + - 1.2124123142 + - -8.27e-08 + - - -0.26341338 + - 1.1912114243 + - -8.763e-07 + - - -0.9321934797 + - -0.0257161683 + - -6.145e-07 + - - -0.2182050337 + - -1.2170505364 + - -4.613e-07 + - - 1.1659317156 + - -1.1821886083 + - 1.545e-07 + - - -2.2953762749 + - -0.1109780771 + - -7.582e-07 + - - 2.9277263605 + - 0.049120721 + - 1.661e-06 + - - 1.6403008579 + - 2.1638362307 + - -1.31e-07 + - - -0.8264592181 + - 2.1182583533 + - -2.1885e-06 + - - -0.7608159304 + - -2.1528654961 + - -4.88e-08 + - - 1.7195227968 + - -2.1124544816 + - 8.433e-07 + - - -2.6715108139 + - 0.7748660786 + - 1.31908e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index 49bd25fb84..07e4093059 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.713335378065103 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8199082435 + - 3.3014e-06 + - 0.0 + - - 1.0942295132 + - 1.1930062922 + - 0.0 + - - -0.2862860716 + - 1.2056686253 + - 0.0 + - - -1.0713479953 + - -1.2124e-06 + - 0.0 + - - -0.2862788624 + - -1.2056675295 + - 0.0 + - - 1.0942360746 + - -1.1930053337 + - 0.0 + - - -2.3362615933 + - -4.0007e-06 + - 0.0 + - - 2.9035806607 + - 6.3978e-06 + - 0.0 + - - 1.629284426 + - 2.1402567066 + - 0.0 + - - -0.8294225548 + - 2.145642044 + - 0.0 + - - -0.8294107019 + - -2.1456442555 + - 0.0 + - - 1.6292955038 + - -2.1402537477 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 681e696bba..bde5b9533d 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -14,6 +14,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.336902685022256 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7718368497 + - 4.0376e-06 + - 0.0 + - - 1.0795044982 + - 1.220280654 + - 0.0 + - - -0.2877451221 + - 1.2360571833 + - 0.0 + - - -1.042475229 + - -2.4254e-06 + - 0.0 + - - -0.2877374994 + - -1.2360575654 + - 0.0 + - - 1.0795119326 + - -1.2202781871 + - 0.0 + - - -2.2869004498 + - -3.5758e-06 + - 0.0 + - - 2.8540327634 + - 7.025e-06 + - 0.0 + - - 1.6367741768 + - 2.1481176374 + - 0.0 + - - -0.8548899455 + - 2.1573820474 + - 0.0 + - - -0.8548741778 + - -2.1573884249 + - 0.0 + - - 1.6367882016 + - -2.148111861 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 7a6d815818..376be7d932 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -13,6 +13,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 85.91859066055727 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2201485883 + - -0.7674131287 + - 0.0 + - - 1.2069825322 + - 0.6277344084 + - 0.0 + - - 2.4599e-06 + - 1.3152130691 + - 0.0 + - - -1.2069753175 + - 0.627744368 + - 0.0 + - - -1.2201563678 + - -0.7674063133 + - 0.0 + - - -3.4533e-06 + - -1.3870276701 + - 0.0 + - - 2.1517302444 + - -1.3183674021 + - 0.0 + - - 2.1427253604 + - 1.1730684367 + - 0.0 + - - 1.02157e-05 + - 2.3975111162 + - 0.0 + - - -2.1427154102 + - 1.1730767238 + - 0.0 + - - -2.1517410611 + - -1.3183572751 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 9f88760112..36ec5d5380 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.24762323715381 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2435911071 + - 0.2647401477 + - 0.0357037926 + - - 1.345359762 + - 1.3217762898 + - -0.0450160732 + - - -0.0166634151 + - 1.0797690414 + - -0.0939107338 + - - -0.5103139181 + - -0.2247692826 + - -0.0575872232 + - - 0.4016955426 + - -1.2758981961 + - 0.011314102 + - - 1.7670826249 + - -1.0364782868 + - 0.0614511684 + - - -1.9527348908 + - -0.5299531981 + - -0.0909183406 + - - -2.9457849833 + - 0.3288396779 + - 0.1049750033 + - - 3.3081393121 + - 0.4571461985 + - 0.0713187652 + - - 1.7111072901 + - 2.3402573558 + - -0.0771169898 + - - -0.7024530704 + - 1.9132807784 + - -0.1742647597 + - - 0.0314397725 + - -2.2944408091 + - 0.0310480451 + - - 2.4581995397 + - -1.8675480527 + - 0.1186326295 + - - -2.1964778736 + - -1.5711854369 + - -0.2809881594 + - - -3.9762137711 + - 0.0036166889 + - 0.0613220399 + - - -2.772179766 + - 1.3750076693 + - 0.3239317675 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 7826955955..63558e2d56 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 276.5757977850355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2684697547 + - -0.8166405487 + - 0.0 + - - 1.2082938953 + - 0.606806686 + - 0.0 + - - 0.0001246194 + - 1.2879981232 + - 0.0 + - - -1.2081411516 + - 0.6069423087 + - 0.0 + - - -1.2686712384 + - -0.81638491 + - 0.0 + - - -0.0001098223 + - -1.1703545972 + - 0.0 + - - 2.1768127853 + - -1.4000517554 + - 0.0 + - - 2.1619751194 + - 1.1202038169 + - 0.0 + - - 0.0002225586 + - 2.3687399523 + - 0.0 + - - -2.1616843109 + - 1.1205574735 + - 0.0 + - - -2.1771224937 + - -1.3996518591 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 5092878fd4..4cc81e3822 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.93734161842381 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4942050495 + - - 0.0 + - 0.0 + - 1.6669154048 + - - -1.4438618007 + - 0.0 + - -0.4794285066 + - - 1.4438618007 + - -0.0 + - -0.4794285066 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index de6d0a9d1b..b22f8ba73e 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.77251181535774 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3721363542 + - -0.0603466099 + - 0.3174299591 + - - 0.7984966823 + - 1.1727280501 + - -0.2078613218 + - - -0.6554668686 + - 1.2856223671 + - 0.2285603277 + - - -1.4468333625 + - 0.0636276609 + - -0.2330456058 + - - -0.7663448384 + - -1.2231107551 + - 0.2285739461 + - - 0.6924904132 + - -1.23828141 + - -0.207683072 + - - 2.3605875228 + - -0.1035411985 + - 0.1085573812 + - - 0.8411298902 + - 1.2078259287 + - -1.3109162502 + - - 1.3775086413 + - 2.0166898708 + - 0.170490739 + - - -1.0932905404 + - 2.2019161092 + - -0.173542206 + - - -0.6877297478 + - 1.3542822826 + - 1.3196013811 + - - -2.4738868201 + - 0.1087496199 + - 0.1350987771 + - - -1.5024321934 + - 0.0659837296 + - -1.3277727798 + - - -1.2831117175 + - -2.097291275 + - -0.1739058381 + - - -0.8045017533 + - -1.2884907792 + - 1.3196353202 + - - 1.1946787054 + - -2.1301251586 + - 0.1702560875 + - - 0.7320413778 + - -1.2770883386 + - -1.3107779708 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 093a18e3dd..808a929e50 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 134.61446065245624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1177392816 + - -1.0483e-06 + - -2.2934e-06 + - - -0.199783668 + - 4.4488e-06 + - 1.24399e-05 + - - -1.4788909668 + - -1.9305e-06 + - -6.9973e-06 + - - 1.6828114961 + - 0.9265745886 + - -9.4479e-06 + - - 1.6828006233 + - -0.9265834084 + - -9.4473e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index bbb0dc9def..4e37c45945 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.818360887424944 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9644557292 + - -0.0384235024 + - 0.0671663318 + - - 0.6749844989 + - 0.749891151 + - -0.0848309602 + - - -0.5565885461 + - -0.1359338916 + - -0.0163146257 + - - -1.7416457959 + - 0.5329742181 + - 0.0610308391 + - - -0.5042447363 + - -1.348299226 + - -0.0350028593 + - - 2.0385056165 + - -0.8057370878 + - -0.7011143165 + - - 1.9993630263 + - -0.541462946 + - 1.0326220347 + - - 2.8279416827 + - 0.621898307 + - -0.011703781 + - - 0.6506003054 + - 1.2696303281 + - -1.0473462615 + - - 0.5934389986 + - 1.5237940964 + - 0.6831373403 + - - -2.5932785743 + - -0.000450296 + - 0.0561854682 + - - -1.7882026854 + - 1.5346993378 + - 0.0449020413 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index 7412167a63..7708f7c43c 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.292951982160684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2652093736 + - -0.25990258 + - -1.2614e-06 + - - -4.56e-08 + - 0.5889218925 + - 1.7768e-06 + - - -1.2652095286 + - -0.2599025422 + - 2.2054e-06 + - - 1.3012448782 + - -0.905062343 + - -0.8804812609 + - - 1.3017518112 + - -0.9043183512 + - 0.8810018816 + - - 2.1648078083 + - 0.3567751882 + - -0.0005207417 + - - 1.28764e-05 + - 1.2452561852 + - 0.8741521712 + - - -1.25767e-05 + - 1.2452548352 + - -0.874149832 + - - -2.1648083322 + - 0.3567747579 + - 0.0003108347 + - - -1.3016404213 + - -0.9044541357 + - -0.880906314 + - - -1.30135484 + - -0.904926758 + - 0.8805769368 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index fed3b13d21..f1dc58441b 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.91107673660586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2278543457 + - -0.1619407523 + - 1.058e-07 + - - -0.1350853073 + - 0.4559337079 + - 3.5498e-06 + - - -1.2727201371 + - -0.2219535597 + - -8.55e-08 + - - 1.1673312239 + - -1.2504053852 + - 0.0001124321 + - - 1.7986439299 + - 0.1511969531 + - 0.8768777776 + - - 1.7985494706 + - 0.1510174079 + - -0.8770042802 + - - -0.1719868635 + - 1.5419980256 + - -1.6858e-06 + - - -2.2310925365 + - 0.2803712323 + - -7.7335e-06 + - - -1.2817386326 + - -1.3064146094 + - 2.0694e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index a200b4b53d..c71d8ab0ad 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.69253270143576 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4297034002 + - -0.5019173161 + - 8.8876e-05 + - - 0.5444441521 + - 0.7315177611 + - -0.000142238 + - - -0.9264651535 + - 0.4221309229 + - 0.000159555 + - - -1.3889027516 + - -0.6878619269 + - -0.0001049424 + - - 1.235899333 + - -1.1170125024 + - 0.8778773913 + - - 1.2343637476 + - -1.1184113638 + - -0.8763680537 + - - 2.4824225145 + - -0.2211050314 + - -0.0010307326 + - - 0.7342044634 + - 1.3711453311 + - -0.8694541545 + - - 0.7345701253 + - 1.3717885821 + - 0.8686012043 + - - -1.5963325633 + - 1.3061021924 + - 0.0005767267 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 11f2fe9696..962597d40c 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.67806608125722 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2186561476 + - -0.2407013277 + - -0.0219834402 + - - -0.0808877942 + - 0.5556121723 + - 0.0289893259 + - - -1.2948405409 + - -0.2960900622 + - -0.0177463317 + - - 1.2736423548 + - -0.9437474168 + - 0.8110886219 + - - 2.0887834528 + - 0.4137587118 + - 0.0335827057 + - - 1.2860678749 + - -0.8152402605 + - -0.9469523674 + - - -0.0926997223 + - 1.1684122873 + - 0.9428211843 + - - -0.1066526894 + - 1.2832022295 + - -0.790469834 + - - -2.2730328932 + - 0.1381198242 + - -0.165895121 + - - -1.2336752529 + - -1.3574300702 + - 0.1802674863 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index d097484bf5..4ea533455c 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.863119923103245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.5002201455 + - 0.1003313123 + - 0.1475479502 + - - -0.1504987253 + - -0.0438156871 + - -0.4892430884 + - - 1.0350521114 + - 0.6151621044 + - 0.056391241 + - - 0.8219103564 + - -0.7822238632 + - 0.2477708775 + - - -1.3950489519 + - 0.3308578026 + - 1.2076805482 + - - -2.0712047229 + - -0.8238459099 + - 0.0501010388 + - - -2.0653948708 + - 0.901123697 + - -0.3322367544 + - - -0.147768052 + - -0.2717738831 + - -1.5523830144 + - - 0.934131946 + - 1.2211765332 + - 0.9512976606 + - - 1.8640023568 + - 0.8701862886 + - -0.5948031156 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 48c4dc4d4b..47e2bb81ff 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.14054958194097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2390901184 + - -1.99869e-05 + - -2.32176e-05 + - - -0.2199611915 + - 0.000155129 + - -8.71927e-05 + - - -1.4176940777 + - -3.14496e-05 + - 1.84037e-05 + - - 1.6236207373 + - -0.0998973759 + - 1.014683267 + - - 1.6243685479 + - 0.9285702197 + - -0.4207388348 + - - 1.6238864414 + - -0.8291434755 + - -0.593443538 + - - -2.4804848217 + - -0.0001515233 + - 5.11454e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index 6c6b601943..c80edebe2e 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 131.67206026034427 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2649463489 + - -0.0271756583 + - -0.0381844928 + - - -5.685e-07 + - 5.843e-07 + - -0.0382338274 + - - -1.2649461524 + - 0.0271771558 + - -0.0381834896 + - - 2.3273888733 + - -0.0491504798 + - -0.0380528324 + - - -2.3273885014 + - 0.0491483979 + - -0.0380533634 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index 4b35f86d4a..724a055ed0 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.94433058998348 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1361537965 + - 0.7174562553 + - 0.0 + - - 0.0003060699 + - 1.4105496613 + - 0.0 + - - -1.1358847961 + - 0.7179315491 + - 0.0 + - - -1.1909674507 + - -0.6682425851 + - 0.0 + - - -0.0002404796 + - -1.3763166302 + - 0.0 + - - 1.1906662858 + - -0.6687196832 + - 0.0 + - - 2.0502000583 + - 1.3012369383 + - 0.0 + - - -2.0497836001 + - 1.30189739 + - 0.0 + - - -2.1465315387 + - -1.1749646788 + - 0.0 + - - -0.0004389978 + - -2.4589781091 + - 0.0 + - - 2.1460474534 + - -1.1756926039 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 4bfb59ebfd..2a68e86c58 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.115989436889693 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0017147906 + - -1.1642739654 + - -0.3573476634 + - - -1.1531076213 + - -0.4458551112 + - 0.1742967955 + - - -0.7754162686 + - 1.0213633001 + - -0.0582519668 + - - 0.7720828253 + - 1.0239744483 + - -0.0574364526 + - - 1.154661509 + - -0.4423347979 + - 0.1736747629 + - - 0.0033039901 + - -2.1401529827 + - -0.0898239616 + - - -2.067510411 + - -0.738727059 + - -0.3416246049 + - - -1.2947832732 + - -0.6278356743 + - 1.2510706929 + - - -1.1564354375 + - 1.3604821048 + - -1.0207302905 + - - -1.1951650046 + - 1.6704995618 + - 0.7093058137 + - - 1.1887260502 + - 1.6733843031 + - 0.7115847558 + - - 1.1530556331 + - 1.3659017679 + - -1.0189297537 + - - 1.2979492503 + - -0.6246258505 + - 1.2501685631 + - - 2.0695330013 + - -0.731895449 + - -0.3432864046 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index 6c5652af10..329a4a49df 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.643615306651526 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2510995882 + - -0.5849420423 + - 0.615293634 + - - -1.6008678129 + - 0.1771442301 + - -0.5275712629 + - - -0.0920977582 + - 1.0433728393 + - -0.0356958733 + - - 1.0556123182 + - -0.3071103925 + - -0.0784258856 + - - 2.454062102 + - 0.0728393418 + - 0.3374842836 + - - 0.7456175798 + - -1.4231305779 + - -0.4079261137 + - - -3.162747415 + - -1.0750239934 + - 0.2689085046 + - - -2.5120586181 + - 0.0849965092 + - 1.4346090064 + - - -1.5767951107 + - -1.3516824434 + - 0.9934378131 + - - -1.3302271869 + - -0.4904377993 + - -1.3440856246 + - - -2.2604150709 + - 0.950245489 + - -0.9215276864 + - - 2.5582250871 + - 1.141501324 + - 0.5150011238 + - - 3.1461382169 + - -0.2442511775 + - -0.4417784371 + - - 2.7002614756 + - -0.4718555368 + - 1.249293568 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index 2445e78a26..f44c85af79 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.46263522697235 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.579149335 + - -1.2783758372 + - 0.7377414967 + - - 1.3085515858 + - -0.16522502 + - -0.2628029682 + - - 2.5157735138 + - 0.7425783426 + - -0.4573805974 + - - -0.0929849251 + - 0.8681622476 + - 0.2678053042 + - - -1.4507136872 + - -0.1816243206 + - -0.1738231942 + - - -1.3126330663 + - -1.2461173543 + - -0.7204828839 + - - -2.7964757772 + - 0.379158445 + - 0.2110495709 + - - 0.7035686339 + - -1.9127946625 + - 0.8624261808 + - - 2.403956064 + - -1.901311734 + - 0.3841611079 + - - 1.8560743153 + - -0.8630066227 + - 1.708476759 + - - 1.0019150261 + - -0.5966596636 + - -1.2158062323 + - - 2.7981820257 + - 1.2263339893 + - 0.4799468951 + - - 3.3670485728 + - 0.1496917261 + - -0.7955611435 + - - 2.3203268667 + - 1.5178190325 + - -1.1978150301 + - - -3.1808669449 + - -0.2054596586 + - 1.0478727636 + - - -2.7396279871 + - 1.4254832791 + - 0.5049532423 + - - -3.4794630618 + - 0.2591775282 + - -0.6283821864 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index 8c84e4b367..4cbcf042db 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -188.04915531841306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.6561611684 + - -0.2229828144 + - 0.4823052784 + - - -1.5085646756 + - -0.0786087477 + - -0.2067522645 + - - -1.205050862 + - -0.7952962463 + - -1.1228001749 + - - -0.6976895414 + - 1.0879481223 + - 0.2923676042 + - - 0.6969210494 + - 1.0861188279 + - -0.3008064336 + - - 1.5087991071 + - -0.0757752145 + - 0.2076107814 + - - 1.2081433192 + - -0.7824598499 + - 1.1323276844 + - - 2.653895893 + - -0.2281242945 + - -0.4838478081 + - - -3.1199509702 + - -0.9814871889 + - 0.0974900642 + - - -1.2348725177 + - 1.9993694918 + - 0.0217621976 + - - -0.6686268359 + - 1.0439131441 + - 1.3806684628 + - - 1.2333925399 + - 2.0000054563 + - -0.0370712296 + - - 0.6680388007 + - 1.0337385993 + - -1.3887164762 + - - 3.1186058925 + - -0.9827317884 + - -0.0925309828 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index b0c287fd11..c00c6786f1 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.5267933506901 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9549818547 + - -0.208167747 + - -0.0002175346 + - - 1.8702699887 + - 0.1644829008 + - -1.4135e-06 + - - 0.4757201468 + - 0.6037377731 + - 0.0001778478 + - - -0.4757163677 + - -0.6037254251 + - 0.0001778553 + - - -1.8702688121 + - -0.1644793022 + - -1.418e-06 + - - -2.9549878339 + - 0.2081504869 + - -0.000217533 + - - 0.3007934405 + - 1.2244582655 + - -0.8784424184 + - - 0.3009524883 + - 1.224348565 + - 0.878906538 + - - -0.3009464331 + - -1.224336006 + - 0.8789062879 + - - -0.3007873746 + - -1.2244456832 + - -0.8784421647 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index a0f7dc135d..4f6126f40b 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.147785160011 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0789580623 + - - 0.0 + - 0.0 + - -1.2633289964 + isotopes: + - 32 + - 1 + symbols: + - S + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index a4b0879eed..f55c8eb69f 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 F u0 p3 c0 {1,S} 7 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -296.29527198513233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.5468355275 + - -1.2310281003 + - 0.8039157298 + - - -1.4414386787 + - 0.6183114332 + - -0.0335268635 + - - 0.2906166528 + - 0.7504321669 + - 1.3463879375 + - - 1.4414386787 + - -0.6183114332 + - 0.0335268635 + - - -0.2906166528 + - -0.7504321669 + - -1.3463879375 + - - 0.5468355275 + - 1.2310281003 + - -0.8039157298 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index bc61bae21c..b33538addb 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.8159278114903 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2315520489 + - 0.0 + - 0.3618033241 + - - -0.0 + - -0.0 + - -0.3618033241 + - - -1.2315520489 + - 0.0 + - 0.3618033241 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 2d546ef601..319f32b8ae 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.9539600209360704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4931962329 + - - 0.0 + - 0.0 + - -0.9863924658 + isotopes: + - 32 + - 16 + symbols: + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index 5040294018..9e47a10fb3 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,D} 4 O u0 p2 c0 {1,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -95.11963022164706 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 5.62218e-05 + - - 0.0 + - 0.0 + - -1.4189793634 + - - -1.2288953849 + - 0.0 + - 0.7094334599 + - - 1.2288953849 + - 0.0 + - 0.7094334599 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index 1decb7c6c8..505805631b 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -173.60904819300902 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0391834876 + - -0.6594088838 + - 0.8390121014 + - - -1.3566e-06 + - 7.1397e-06 + - -0.1545256749 + - - -0.6349436885 + - 1.0777908912 + - -0.8209723401 + - - 1.0391924876 + - 0.659335317 + - 0.8390598479 + - - 0.6349355502 + - -1.0777197161 + - -0.8210687021 + - - -1.6980590674 + - 0.0042020996 + - 1.0920938034 + - - 1.6980738799 + - -0.0042972 + - 1.0920697391 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 8b241679e2..e84a6d0736 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 O u0 p2 c0 {3,D} 5 O u0 p2 c0 {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.85904652409829 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.721e-07 + - -1.174990908 + - -1.2449446836 + - - -5.95e-07 + - -0.5010881548 + - -2.339e-07 + - - -1.5441352603 + - 0.7887459523 + - 4.232e-07 + - - 1.5441375384 + - 0.7887432996 + - 1.6019e-06 + - - -3.3789e-06 + - -1.1749974426 + - 1.2449408482 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index e6d668a809..55e8c82796 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 Cl u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.667598152519915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.20955e-05 + - 0.0004819846 + - 0.0002048507 + - - 0.6123786853 + - -1.1980366087 + - 1.1437719354 + - - -1.3644586633 + - 0.8592110551 + - 0.7208199874 + - - 1.281952125 + - 1.1510343381 + - -0.3890519514 + - - -0.5298502309 + - -0.8123788967 + - -1.4756122716 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index 8909f9e599..42b3987416 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 C u0 p0 c0 {1,S} {2,S} {6,D} 6 C u0 p0 c0 {3,S} {4,S} {5,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -158.9205434860638 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.658438466 + - 3.5171e-06 + - 4.471e-07 + - - -0.6584165481 + - 1.39643e-05 + - 4.538e-07 + - - -1.3838012542 + - -1.0987585292 + - 4.791e-07 + - - -1.3837845952 + - 1.0987973827 + - 3.358e-07 + - - 1.383805727 + - -1.098780469 + - 3.358e-07 + - - 1.3838238978 + - 1.0987754423 + - 4.786e-07 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 566b165035..a62ce4c07f 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -222.9321126018909 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.68632e-05 + - -4.4503e-06 + - 3.48319e-05 + - - -0.1635155956 + - 0.2742434228 + - -1.2833374863 + - - -0.9279177136 + - 0.6244066424 + - 0.7058561539 + - - -0.1058550764 + - -1.30468219 + - 0.18896323 + - - 1.1972704768 + - 0.4060350916 + - 0.3884948811 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 74a917dc87..38cda2401b 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.69236093814899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2581394684 + - -0.1281796339 + - 0.216397567 + - - -0.87406592 + - -0.2269209229 + - -0.4006373192 + - - -0.0334147617 + - -1.3770226618 + - 0.1429619849 + - - 1.4184217874 + - -1.0568925698 + - -0.1833896572 + - - 1.6535451423 + - 0.3721223938 + - 0.2966131041 + - - 0.1167399654 + - 1.2828852017 + - -0.0747923284 + - - -2.8337201321 + - -1.0310678115 + - -0.0009474331 + - - -2.184454131 + - -0.012293349 + - 1.2987770519 + - - -2.811693032 + - 0.7240194505 + - -0.1784590923 + - - -0.9661340421 + - -0.330542284 + - -1.4842199769 + - - -0.1656108366 + - -1.4338551414 + - 1.228290953 + - - -0.3574810562 + - -2.3291687681 + - -0.2830276413 + - - 2.1150568151 + - -1.7520014489 + - 0.288135025 + - - 1.5719857446 + - -1.1108688782 + - -1.2641456847 + - - 2.4885597825 + - 0.8517845051 + - -0.210108502 + - - 1.8375707641 + - 0.3991908667 + - 1.3707084771 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index e42eee7fcb..ce87d537d1 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.02686739283021 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1739816821 + - -0.76203059 + - 0.2020835868 + - - 1.2470525504 + - 0.6952483823 + - -0.2258737752 + - - -0.0033637746 + - 1.4387492069 + - 0.2369398919 + - - -1.2503522718 + - 0.6894796053 + - -0.2258566812 + - - -1.1703666203 + - -0.7674083753 + - 0.2020653707 + - - 0.0032840444 + - -1.3932508464 + - -0.2872944839 + - - 2.0149908021 + - -1.3356575482 + - -0.1860517256 + - - 1.1925729407 + - -0.8288667618 + - 1.3008092204 + - - 2.1507607015 + - 1.152355247 + - 0.1842014501 + - - 1.3221106392 + - 0.7378670081 + - -1.3162972149 + - - -0.0057155439 + - 2.4651011807 + - -0.1346440407 + - - -0.0034720588 + - 1.4960474983 + - 1.3313082479 + - - -2.1561561618 + - 1.1422986438 + - 0.1843630298 + - - -1.3257579812 + - 0.7318639995 + - -1.3162673367 + - - -2.0086980322 + - -1.3449809106 + - -0.1860091548 + - - -1.1886170553 + - -0.8342509614 + - 1.3007930377 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index bcd23812b3..bbdb143133 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.82381343212303 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.708169718 + - 1.99527e-05 + - -0.1669614924 + - - 0.979144753 + - 1.272447984 + - 0.2581201831 + - - -0.4217249643 + - 1.3612122349 + - -0.332387188 + - - -1.4874386724 + - -2.46824e-05 + - 0.2001606956 + - - -0.4216734646 + - -1.3612150281 + - -0.3323927247 + - - 0.9791860944 + - -1.2724206705 + - 0.2581260675 + - - 2.7175995658 + - 3.46783e-05 + - 0.249781499 + - - 1.8213053743 + - 1.8145e-05 + - -1.2574959131 + - - 0.9077659108 + - 1.3083596713 + - 1.3488382968 + - - 1.5548021125 + - 2.146979929 + - -0.0581298677 + - - -0.3763065437 + - 1.3706633397 + - -1.425034828 + - - -0.9256323197 + - 2.2747956163 + - -0.0165990996 + - - -0.925560741 + - -2.2748168742 + - -0.0166381098 + - - -0.3762409086 + - -1.3706320162 + - -1.4250395865 + - - 0.9078067005 + - -1.3083368977 + - 1.3488443392 + - - 1.5548667878 + - -2.1469375114 + - -0.0581269324 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index b102c8db4e..3f25f8d664 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.354185649746688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4655551228 + - 0.1935529835 + - 0.0418055762 + - - -1.009863768 + - 0.0052065825 + - -0.3581350903 + - - -0.1236895345 + - 1.1632013151 + - 0.095061293 + - - 1.595791327 + - 0.5637996754 + - 0.0236228634 + - - 1.1107966897 + - -1.1927438224 + - -0.1114843901 + - - -0.3702795544 + - -1.2455204826 + - 0.2381044348 + - - -2.5601948176 + - 0.2495994058 + - 1.1291241395 + - - -2.8778111413 + - 1.1121406166 + - -0.3786244714 + - - -3.0797344058 + - -0.6382980975 + - -0.3064241711 + - - -0.9400482464 + - -0.066974666 + - -1.4493925769 + - - -0.2287004792 + - 2.0377978578 + - -0.5453456344 + - - -0.3703520506 + - 1.4519204817 + - 1.1187041084 + - - 1.285989277 + - -1.5374037194 + - -1.1306865264 + - - 1.7236488834 + - -1.7864407915 + - 0.5638776572 + - - -0.4977233914 + - -1.2257809707 + - 1.3250786051 + - - -0.8361871198 + - -2.1595343804 + - -0.136387885 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index ddf914291e..bfde2c04e6 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.237396998353404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.001971905 + - -1.2450085745 + - 0.0045015345 + - - -1.1626196346 + - -0.4226244386 + - 0.1314091399 + - - -0.724638004 + - 0.9909379936 + - -0.2310190873 + - - 0.7299290773 + - 0.9864210018 + - 0.2336208938 + - - 1.1595497427 + - -0.426949582 + - -0.1370897228 + - - -1.5252605368 + - -0.4698138175 + - 1.1641437131 + - - -1.9412381121 + - -0.8143615087 + - -0.5242579521 + - - -1.334172415 + - 1.7548444395 + - 0.2496026131 + - - -0.7755467377 + - 1.1398053224 + - -1.3117039383 + - - 1.3427340025 + - 1.7501666349 + - -0.2431239827 + - - 0.7822520656 + - 1.128211157 + - 1.3152027983 + - - 1.9448346495 + - -0.8236095359 + - 0.5073595088 + - - 1.5088452358 + - -0.471883944 + - -1.1747623779 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index c0c50971e7..029dc60495 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.125389376886965 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2728790457 + - -0.7090341317 + - 0.2797647884 + - - 1.2729141922 + - 0.70901026 + - -0.2797058211 + - - -0.0550107695 + - 1.3298057467 + - 0.1394097056 + - - -1.2992400011 + - -7.334e-07 + - 2.84214e-05 + - - -0.0550124251 + - -1.3297861514 + - -0.1395110309 + - - 1.3335021917 + - -0.6716842043 + - 1.370510087 + - - 2.116662034 + - -1.2981951776 + - -0.0831527839 + - - 2.1166637362 + - 1.2981661565 + - 0.0832970566 + - - 1.3336639276 + - 0.671644299 + - -1.370442883 + - - -0.0152209253 + - 1.6804815769 + - 1.1706841397 + - - -0.3484250776 + - 2.1610880348 + - -0.4987403721 + - - -0.3484709586 + - -2.1611707611 + - 0.4984860958 + - - -0.0151551706 + - -1.6802925317 + - -1.1708419346 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index 5ec9acb1c9..16f27d19a3 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.605467594571813 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4064944281 + - -0.2246210124 + - 0.3598536304 + - - 1.1508486781 + - 0.4421656131 + - 0.0688112566 + - - 1.3026822312 + - 1.6710347635 + - -0.6989294852 + - - 2.25246e-05 + - -0.293050279 + - 2.4658e-06 + - - -5.21782e-05 + - -1.9602537158 + - 7.65731e-05 + - - -1.1507800555 + - 0.4422190046 + - -0.068900253 + - - -2.4064113932 + - -0.2245350245 + - -0.3601233365 + - - -1.3027288521 + - 1.6709025214 + - 0.6991219019 + - - 3.130801077 + - 0.5336502681 + - 0.6592182652 + - - 2.7880997087 + - -0.7652887785 + - -0.5114132113 + - - 2.2726458094 + - -0.9381365752 + - 1.1674397426 + - - 2.0794668809 + - 1.5286539335 + - -1.4551856004 + - - 1.594381723 + - 2.509613028 + - -0.0622352261 + - - 0.376662629 + - 1.9191032868 + - -1.2085254554 + - - -2.7881206652 + - -0.7652784476 + - 0.5110511126 + - - -3.1306781265 + - 0.5337838674 + - -0.659465404 + - - -2.2724945039 + - -0.937954829 + - -1.1677821384 + - - -0.3767193257 + - 1.9190349236 + - 1.208705457 + - - -2.0794261525 + - 1.5282434424 + - 1.4554202037 + - - -1.5946181933 + - 2.509557196 + - 0.0626190014 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index 49ef5268a7..d07d245ab0 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.713035580419387 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0841613557 + - -0.0643154728 + - 0.0 + - - -0.3374280147 + - 0.1290918712 + - -1.1419406816 + - - -1.3274576845 + - -0.154011201 + - 0.0 + - - -0.3374280147 + - 0.1290918712 + - 1.1419406816 + - - -0.3976343409 + - 1.1477232741 + - -1.5224945446 + - - -0.3449902792 + - -0.571016134 + - -1.9732410045 + - - -1.6157233361 + - -1.2045354319 + - 0.0 + - - -2.2317263461 + - 0.4551337021 + - 0.0 + - - -0.3976343409 + - 1.1477232741 + - 1.5224945446 + - - -0.3449902792 + - -0.571016134 + - 1.9732410045 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 3276e100c1..e1c17b8a61 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.155409650225604 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7991664389 + - -0.7399582804 + - -4.47768e-05 + - - 0.7993795811 + - 0.7397761087 + - -2.23334e-05 + - - -0.8510860791 + - 0.000148493 + - 0.0001279156 + - - 1.0786839045 + - -1.2482767585 + - 0.9127042548 + - - 1.0785035698 + - -1.2482487373 + - -0.9128648079 + - - 1.078864047 + - 1.2480134108 + - -0.9128267544 + - - 1.0790440975 + - 1.2479859849 + - 0.9127420896 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index c39be43f92..3cec265933 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.623946215976851 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2333059776 + - -1.1006991969 + - 0.0003397298 + - - 0.2752236762 + - 0.0592098182 + - 0.0072352037 + - - -1.3576078507 + - -0.118412449 + - -0.0001565369 + - - 0.86793397 + - 1.2639490444 + - 0.0001130605 + - - 2.0012671943 + - -0.9732692239 + - 0.7664507234 + - - 1.7312998264 + - -1.1528370933 + - -0.9705612675 + - - 0.6993303411 + - -2.0287003918 + - 0.1710341079 + - - 0.2947591952 + - 2.0899860059 + - -0.0179323679 + - - 1.8683533412 + - 1.3607128476 + - 0.0072723703 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index 1277839c6d..370da4ac25 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.705964241975174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1830525139 + - 4.168e-07 + - 0.0 + - - -0.0037739364 + - 1.229481868 + - 0.0 + - - -1.2621810479 + - 0.7112280912 + - 0.0 + - - -1.2621801025 + - -0.7112289158 + - 0.0 + - - -0.0037721477 + - -1.2294812462 + - 0.0 + - - 0.2869417124 + - 2.2673991308 + - 0.0 + - - -2.1556431756 + - 1.3181165023 + - 0.0 + - - -2.1556389586 + - -1.31812245 + - 0.0 + - - 0.2869436075 + - -2.267398635 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index f93a3109e5..6d4dd8f5a4 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.984732938499556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0427781671 + - -1.1422868548 + - 0.0474354297 + - - -0.3126059819 + - 1.3467e-06 + - 1.3681e-06 + - - -1.04279346 + - 1.1422773419 + - -0.0474289922 + - - 1.3464063547 + - 4.9971e-06 + - -5.911e-07 + - - -2.0057635814 + - -1.1435574018 + - -0.2447804221 + - - -0.5281367292 + - -1.9996815702 + - -0.04969848 + - - -2.0057895075 + - 1.1435291644 + - 0.2447517956 + - - -0.5281745769 + - 1.9996883651 + - 0.0496832927 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index e9f6124a93..8796deea21 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.785905672465958 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8929753278 + - 0.0043711991 + - 0.000117087 + - - 1.1880531329 + - 1.2011464039 + - 2.60868e-05 + - - -0.1973537431 + - 1.1927861659 + - -0.0001219856 + - - -0.9067441446 + - -0.0065059164 + - -0.0001500222 + - - -0.1898341591 + - -1.1973321283 + - -0.0001199808 + - - 1.1990339743 + - -1.1950791605 + - 2.68523e-05 + - - -2.4117989328 + - -0.00248645 + - 0.000127996 + - - 2.975400758 + - 0.0090430621 + - 0.0001931476 + - - 1.7210413239 + - 2.1435778507 + - 2.12987e-05 + - - -0.7410227631 + - 2.1309915948 + - -0.0002545324 + - - -0.7257114347 + - -2.1394862421 + - -0.0002563782 + - - 1.7383037659 + - -2.133907006 + - 2.17241e-05 + - - -2.8027845764 + - 0.5167491415 + - -0.8765166548 + - - -2.8088230324 + - -1.0168850882 + - -0.004452279 + - - -2.8023927734 + - 0.508516005 + - 0.8818074729 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 7e345385c0..51f8d6c66b 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 Cl u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.30769054569896 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -8.31585e-05 + - 0.0005735917 + - -0.2402961124 + - - 0.0843640595 + - -1.6777360051 + - 0.0282484232 + - - -1.496430756 + - 0.7657821377 + - 0.0282827505 + - - 1.4120960465 + - 0.9117514233 + - 0.028279219 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index c7e443675b..402c9e22c3 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 F u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -111.79845880320127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.06167e-05 + - -2.29132e-05 + - 0.3265604155 + - - 1.0963776249 + - -0.6120610642 + - -0.0725755693 + - - -0.0181261284 + - 1.2555164727 + - -0.0725656617 + - - -1.0782785743 + - -0.643440133 + - -0.0725657127 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index 370d690161..281a81e104 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.073556535182403 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7337516145 + - 1.1664571773 + - -0.0621358794 + - - -0.000142307 + - 4.4553e-06 + - 0.3856756591 + - - -1.3773638425 + - 0.0520519125 + - -0.062216266 + - - 0.6436074659 + - -1.2185596492 + - -0.0621731643 + - - 0.2587719158 + - 2.0718283402 + - 0.3168682489 + - - 1.7545742162 + - 1.1315078556 + - 0.3194264595 + - - 0.7800140162 + - 1.2370070665 + - -1.1631953643 + - - -1.9239159968 + - -0.8113847168 + - 0.3184048654 + - - -1.4617232569 + - 0.0550476913 + - -1.1632280119 + - - -1.8570357641 + - 0.9543971691 + - 0.3180761389 + - - 0.6829333815 + - -1.292869122 + - -1.1632395676 + - - 0.1027097401 + - -2.0856203674 + - 0.318302796 + - - 1.6646964691 + - -1.2596417467 + - 0.3180066791 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index 98b6ac2f71..74526312f8 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.8356571872866272 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9483391007 + - -0.8161192598 + - -0.3790592025 + - - -0.7309152509 + - 0.0187314889 + - -0.6750938386 + - - 0.5859963228 + - -0.2115464389 + - -0.0337154934 + - - -0.2515373971 + - 1.3286817795 + - 0.4998338063 + - - 0.7362153077 + - -1.2957438513 + - 1.0064833973 + - - 1.8138471574 + - -0.0129927779 + - -0.8917929498 + - - -2.8515214589 + - -0.2818783513 + - -0.6734613999 + - - -2.0296827224 + - -1.0483963168 + - 0.6805758034 + - - -1.9119140674 + - -1.7525205235 + - -0.9421479428 + - - -0.6689126851 + - 0.3558769251 + - -1.7057420099 + - - 1.6140508939 + - -1.1016011132 + - 1.6238067468 + - - 0.8775219305 + - -2.2640616078 + - 0.5173022439 + - - -0.1278074006 + - -1.356001187 + - 1.6629548326 + - - 1.6547225044 + - 0.7787654206 + - -1.6224798264 + - - 2.673936289 + - 0.2563924737 + - -0.2774480879 + - - 2.0533784513 + - -0.9394591581 + - -1.4216327391 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index e3db7c59db..b5b8ef4a65 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.585092212485367 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1284744044 + - -0.2390582137 + - 0.1170085728 + - - 1.796e-06 + - 0.5963076375 + - 4.8864e-06 + - - -1.1284783819 + - -0.2390520861 + - -0.1170122461 + - - 1.309704478 + - -0.4727712567 + - -0.8065646027 + - - -1.3096870263 + - -0.472807445 + - 0.8065548973 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index 6aa9293e5e..ad6b6b416c 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u1 p2 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.96031888593309 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1399295743 + - -0.1114322948 + - 1.6537e-06 + - - -0.1577217401 + - 0.5403471914 + - -1.4393e-06 + - - -1.0900485982 + - -0.2981836798 + - 9.869e-07 + - - 0.8627261122 + - -1.0458497352 + - -9.6097e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index 21e942fd46..c0e0205596 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 O u0 p2 c0 {4,D} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.1971023357905 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1763043007 + - -0.170165251 + - 0.0 + - - -0.0953610342 + - 0.3529184841 + - 0.0 + - - -1.2193510447 + - -0.2281279107 + - 0.0 + - - 2.0319804083 + - 0.496320833 + - 0.0 + - - 1.3447741912 + - -1.2434412738 + - 0.0 + - - -0.1076058405 + - 1.4756243274 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index 8198db3165..397536e7e9 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.549875713037538 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1642700672 + - -0.1708969811 + - 0.0 + - - -0.1348457551 + - 0.4072983044 + - 0.0 + - - -1.1613977297 + - -0.2659511201 + - 0.0 + - - 2.049845513 + - 0.4485477608 + - 0.0 + - - 1.2601717781 + - -1.2477531219 + - 0.0 + - - -0.1953813259 + - 1.5084063814 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index bd4296bcfe..f15fe73797 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.83632119578882 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5738258476 + - -0.0249149616 + - 0.0 + - - -0.7568234591 + - 0.1936729341 + - 0.0 + - - 1.2964159268 + - 0.8014425667 + - 0.0 + - - 1.0660420618 + - -1.0158723603 + - 0.0 + - - -1.2644723198 + - -0.7981180409 + - 3.0e-10 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index a5eddfe69c..e787de7ff4 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.304479235294327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6439583688 + - -0.2753509623 + - 0.0001073325 + - - 0.5808290624 + - 0.5032574209 + - 8.13306e-05 + - - -1.0384770821 + - -0.1129713541 + - -0.0002356182 + - - 1.5624026012 + - -1.3532475786 + - -7.51781e-05 + - - 2.6295582969 + - 0.1695244937 + - 0.000317871 + - - 0.6217655595 + - 1.5829640258 + - 0.0002582839 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index 3395ef7640..896e9626c3 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.9124811814239744 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1316415852 + - 0.2240410229 + - 0.2099863385 + - - -0.9238533918 + - 0.2039462193 + - -0.3217461581 + - - -0.0393865818 + - -0.8080516464 + - -0.0527280438 + - - 1.2848509264 + - -0.486418878 + - 0.0036833288 + - - 1.8023017109 + - 0.724512969 + - 0.1490860297 + - - -2.8315537469 + - 0.9917794452 + - -0.0828791169 + - - -2.4414172828 + - -0.5251717629 + - 0.9250474615 + - - -0.5651374676 + - 0.9376486848 + - -1.0360907301 + - - 1.890568837 + - -1.3792701249 + - -0.0707878951 + - - 2.8761808446 + - 0.8317535841 + - 0.1726707587 + - - 1.1965055087 + - 1.6111853457 + - 0.2678066384 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index d018276bdf..d74738e78d 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.43881537561291 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1737675462 + - -0.1999483017 + - 0.0 + - - 0.022297658 + - 0.4345927723 + - 0.0 + - - -1.1522007194 + - -0.2230002431 + - 0.0 + - - 1.2208179028 + - -1.2797359262 + - 0.0 + - - 2.0893812915 + - 0.3713646243 + - 0.0 + - - -0.1167839449 + - 1.5075066665 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index ad95f2f586..71398891d4 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.13049058458631 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5852880692 + - -0.029509516 + - 0.0 + - - -0.7031801911 + - 0.1425708637 + - 0.0 + - - 1.2801895459 + - 0.804704432 + - 0.0 + - - 1.0269452848 + - -1.0269888058 + - 0.0 + - - -1.5997820992 + - -0.4560837126 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 144ab59e13..4519b5003d 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 99.16264682012819 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.813925504 + - -2.2279e-06 + - -0.0 + - - -0.4747776329 + - -4.652e-07 + - 0.0 + - - -1.0174298056 + - 0.9413378279 + - -0.0 + - - -1.0174574215 + - -0.9413216692 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 2f6833736d..426b22256a 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.716811453012184 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1171786926 + - - -0.7626165626 + - -0.0 + - -0.4687147703 + - - 0.7626165626 + - 0.0 + - -0.4687147703 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index d059c56f4d..8fa4ba054f 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.5923471947558093 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.660559508 + - 0.0 + - 0.96282001 + - - -1.6336645967 + - 0.0 + - -0.4510717871 + - - 0.660559508 + - -4.94e-08 + - 0.96282001 + - - 1.6336645967 + - 1.21e-08 + - -0.4510717871 + - - -1.2111768594 + - 0.0 + - 1.8912996787 + - - 1.2111768594 + - -9.16e-08 + - 1.8912996787 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 327c07ee83..22d520977b 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.797237944047005 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6610025451 + - -1.29702294 + - -0.0602744797 + - - -0.6610913269 + - -1.2969878054 + - 0.0603122351 + - - -1.4888193625 + - -0.0422874313 + - 0.1118851017 + - - -0.6886848519 + - 1.181082531 + - -0.3274762122 + - - 0.6887868591 + - 1.1809871195 + - 0.3275642773 + - - 1.4888057422 + - -0.042370871 + - -0.1120149827 + - - 1.1887039493 + - -2.2433692966 + - -0.1189430576 + - - -1.1888773716 + - -2.2432800511 + - 0.1191554708 + - - -2.3735430034 + - -0.1638732658 + - -0.5185014135 + - - -1.8668246444 + - 0.1020787655 + - 1.1307184876 + - - -1.2337811544 + - 2.0957929593 + - -0.0868881601 + - - -0.5655237317 + - 1.1594915255 + - -1.415278062 + - - 0.5656218242 + - 1.1591233945 + - 1.4153596079 + - - 1.2339822659 + - 2.0956931575 + - 0.0871710751 + - - 1.8665801362 + - 0.1019764007 + - -1.1309354515 + - - 2.3736640992 + - -0.1640372057 + - 0.5181658665 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index eedc679678..a5852ea30e 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.43465855704457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0737400349 + - -0.0282088601 + - 0.0701773202 + - - -0.8827500878 + - -0.0024811627 + - -0.003537396 + - - -0.1273094878 + - -1.1287874842 + - 0.0491745243 + - - 1.2626765021 + - -0.8145543719 + - -0.132281384 + - - 1.3970545624 + - 0.6647879399 + - 0.2220498926 + - - 0.025893332 + - 1.2009265921 + - -0.1688930706 + - - 1.8376227549 + - -1.4769481104 + - 0.5098460974 + - - 1.5268149148 + - -1.0107050339 + - -1.1740082385 + - - 2.2234890987 + - 1.1403186268 + - -0.3017529478 + - - 1.5584447525 + - 0.7801767116 + - 1.2943843215 + - - -0.0152774925 + - 1.5016752829 + - -1.2185934118 + - - -0.3399436989 + - 2.0293792931 + - 0.4312811708 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index b035c39651..2f5e1225c5 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.41045468351217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9412037411 + - 1.1022324231 + - -0.0960994155 + - - 9.31883e-05 + - 0.0002392689 + - 0.378627861 + - - 1.4253280681 + - 0.2638219236 + - -0.096101758 + - - -0.4840945502 + - -1.3660749035 + - -0.0959464916 + - - -1.9599707227 + - 0.9345659683 + - 0.2578738465 + - - -0.6170256716 + - 2.0823173277 + - 0.2587396074 + - - -0.9686024125 + - 1.1349622153 + - -1.1889670157 + - - 7.57909e-05 + - 0.0002487673 + - 1.474250398 + - - 2.1114594854 + - -0.5075024559 + - 0.2586106919 + - - 1.7901820279 + - 1.2298167229 + - 0.2579750842 + - - 1.4672162536 + - 0.2710481157 + - -1.1889929895 + - - -1.4952779638 + - -1.5748166398 + - 0.2580762013 + - - 0.1694567885 + - -2.1653760558 + - 0.2584009815 + - - -0.4982513662 + - -1.4065762382 + - -1.1888479809 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index 9e7aedc604..09c3962650 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.987761202474783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2616289415 + - 0.6765797389 + - 0.1023048536 + - - -1.04624e-05 + - -0.0585176282 + - -0.3512115872 + - - 1.2616929486 + - 0.6764581044 + - 0.1022190535 + - - -6.89347e-05 + - -1.4750964303 + - 0.0995916156 + - - -1.2834113204 + - 1.6939037875 + - -0.2919990565 + - - -2.1614593844 + - 0.161759033 + - -0.2380251101 + - - -1.2980440545 + - 0.7342235546 + - 1.1924226586 + - - -6.60311e-05 + - -0.0530583385 + - -1.4543365703 + - - 1.2836176192 + - 1.693743384 + - -0.2921719567 + - - 1.2981350437 + - 0.7341948224 + - 1.1923318875 + - - 2.1614470522 + - 0.1614844266 + - -0.2380813439 + - - -0.9272517078 + - -2.0215100814 + - 0.2056950833 + - - 0.9271251233 + - -2.0212832973 + - 0.2067407949 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index 96b7365b34..b913a403d8 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.14844719973226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0770845684 + - 0.0379621396 + - 0.1046197882 + - - 0.7481302506 + - 0.6798309283 + - -0.2756855379 + - - -0.4792685972 + - 0.0033301615 + - 0.3370051187 + - - -1.7407302099 + - 0.7937145783 + - 0.0041389686 + - - -0.6242556416 + - -1.4447612701 + - -0.1219005405 + - - 2.1854206224 + - -0.0195610579 + - 1.1904711889 + - - 2.9169040993 + - 0.6163201651 + - -0.2821452728 + - - 2.167527393 + - -0.9738215127 + - -0.292140774 + - - 0.75508519 + - 1.729706139 + - 0.0327355619 + - - 0.6371600581 + - 0.6827072723 + - -1.3662938202 + - - -0.3507650847 + - 0.0054472757 + - 1.42659433 + - - -1.6650272392 + - 1.8269152096 + - 0.3485240023 + - - -2.6229518558 + - 0.3469818291 + - 0.465987362 + - - -1.9050838425 + - 0.8132146081 + - -1.076975472 + - - -0.7075968416 + - -1.4918494417 + - -1.2118497626 + - - -1.5228586869 + - -1.8987151324 + - 0.2997095647 + - - 0.2264239659 + - -2.0578045795 + - 0.1763163097 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index ef09a2a666..d7803b491d 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.773797463320403 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2863435652 + - -0.1987139148 + - 0.0017157833 + - - 6.21e-08 + - 0.5404789787 + - -0.0309462311 + - - -1.286343511 + - -0.1987138533 + - 0.0017158396 + - - 1.3143840552 + - -0.9834823649 + - -0.7624705432 + - - 2.1423417246 + - 0.4568104887 + - -0.1539109413 + - - 1.4356889751 + - -0.7108442837 + - 0.9633796871 + - - -1.197e-07 + - 1.6167248582 + - 0.0710913908 + - - -1.4356847907 + - -0.7108517383 + - 0.9633763408 + - - -2.1423420447 + - 0.4568121324 + - -0.1539017473 + - - -1.3143884974 + - -0.9834763562 + - -0.7624765378 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index a6262f0210..82c63407a2 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.05512313553762 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5164881178 + - -1.0255342859 + - 0.0046053434 + - - 1.2190699773 + - -0.262684821 + - -0.0071737836 + - - 0.0028678584 + - -0.9431758131 + - 0.0010600373 + - - -1.2129488004 + - -0.273232206 + - 0.0082717962 + - - -2.5144116087 + - -1.0290051403 + - -0.0058221405 + - - -1.2040259086 + - 1.1203009245 + - 0.0100755153 + - - -0.0058050011 + - 1.8127571418 + - -0.0001913904 + - - 1.2013800755 + - 1.1253983903 + - -0.0099103316 + - - 2.5105722841 + - -1.8241336389 + - -0.7382937184 + - - 2.6883813063 + - -1.4874628498 + - 0.9790622686 + - - 3.360602937 + - -0.3703749079 + - -0.2076374233 + - - 0.0068429641 + - -2.0290240565 + - 0.001822866 + - - -3.2176701562 + - -0.6150602999 + - 0.7176902162 + - - -2.3626018561 + - -2.0816623164 + - 0.2310918568 + - - -2.9864763277 + - -0.9726645183 + - -0.9889553938 + - - -2.1428828653 + - 1.662043951 + - 0.0186450717 + - - -0.008516841 + - 2.8957738964 + - -0.000399627 + - - 2.136060294 + - 1.6736195986 + - -0.0185163933 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index e80641c8a8..55af275e7a 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.620873671772344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.945879263 + - -0.1194075613 + - -1.5567e-06 + - - 0.5613148248 + - 0.5151289885 + - 4.0046e-06 + - - -0.5613116578 + - -0.5151205554 + - 3.9178e-06 + - - -1.9458818856 + - 0.1194023408 + - -1.1966e-06 + - - 2.0865605905 + - -0.7495568927 + - -0.880754388 + - - 2.7343041877 + - 0.6340957458 + - -0.0002173112 + - - 2.0867307159 + - -0.7492337954 + - 0.8809547833 + - - 0.4522877045 + - 1.1639056937 + - 0.8748705083 + - - 0.4522764902 + - 1.16389981 + - -0.8748652357 + - - -0.4522716264 + - -1.1638850566 + - -0.8748700367 + - - -0.4522786377 + - -1.1639037177 + - 0.8748647957 + - - -2.0866798925 + - 0.7493598566 + - 0.880869681 + - - -2.7342936884 + - -0.6341148891 + - -4.33964e-05 + - - -2.0866391106 + - 0.7494139698 + - -0.8808404138 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index 8653c1b013..99ed1674f7 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.36828584728656 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8753501211 + - -0.1337517772 + - 0.0126241147 + - - 0.503685417 + - 0.5246938108 + - -0.0429017894 + - - -0.6359520447 + - -0.4880379577 + - 0.0196763278 + - - -1.9852023964 + - 0.1274084702 + - -0.0051347681 + - - 1.9989750461 + - -0.7034378485 + - 0.9361150866 + - - 2.0112281706 + - -0.8250899767 + - -0.8217103721 + - - 2.6765213144 + - 0.6044465026 + - -0.0332928815 + - - 0.3969388347 + - 1.2303649686 + - 0.7862026317 + - - 0.4092971697 + - 1.1118300023 + - -0.9603531859 + - - -0.5358125765 + - -1.2058688351 + - -0.8041205449 + - - -0.5169583746 + - -1.095256574 + - 0.9315773486 + - - -2.8676203273 + - -0.4720803247 + - -0.1750848817 + - - -2.1198558393 + - 1.1732168093 + - 0.2350834893 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index 4c86e250ba..dbc9c38b5f 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -24,6 +24,135 @@ adjacency_list: | 22 H u0 p0 c0 {7,S} 23 H u0 p0 c0 {7,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.39564771366022 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.809127766 + - -0.3543903693 + - -1.73458e-05 + - - 2.5448726791 + - 0.495200219 + - -0.0004597797 + - - 1.2721336199 + - -0.3420051788 + - 0.0003172313 + - - -1.008e-07 + - 0.4951470219 + - 0.0002560748 + - - -1.2721350632 + - -0.3420029882 + - 9.30191e-05 + - - -2.5448743635 + - 0.4952025638 + - 0.0002396344 + - - -3.8091269307 + - -0.3543917604 + - -0.0003571362 + - - 3.8463668985 + - -0.9979038525 + - 0.8815118104 + - - 3.8456145251 + - -0.9999086278 + - -0.8801119319 + - - 4.7087539445 + - 0.2621550295 + - -0.0011046231 + - - 2.5421709861 + - 1.153378448 + - 0.8739777173 + - - 2.5418950188 + - 1.152060876 + - -0.8758868423 + - - 1.2728665622 + - -1.0013671021 + - -0.8750394931 + - - 1.2733365249 + - -1.0005563545 + - 0.8762828225 + - - 6.87925e-05 + - 1.1538965598 + - -0.8754519374 + - - -6.49644e-05 + - 1.1538327948 + - 0.8760100669 + - - -1.2731170754 + - -1.0011546949 + - 0.8756073863 + - - -1.273084877 + - -1.0007647468 + - -0.8757149441 + - - -2.5421874427 + - 1.1523444634 + - 0.8754557726 + - - -2.5418788343 + - 1.1530993734 + - -0.8744093728 + - - -3.8458214254 + - -0.9985109456 + - -0.8814672108 + - - -3.8461468777 + - -0.9993065193 + - 0.8801570286 + - - -4.7087573963 + - 0.2621482503 + - -0.000246437 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index 9b8120bc81..d577e3ba47 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.15708189156727 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.1955477999 + - -0.2083404981 + - -0.0001215986 + - - 1.8750168132 + - 0.5509055346 + - -5.37103e-05 + - - 0.6637683429 + - -0.3729388396 + - 0.000181178 + - - -0.6637739314 + - 0.3730078267 + - 0.0002246244 + - - -1.8749872816 + - -0.550883958 + - -2.99311e-05 + - - -3.1955690337 + - 0.2082708596 + - -0.0001410833 + - - 4.0499066203 + - 0.4695081734 + - -0.0007036947 + - - 3.2772529329 + - -0.8490850502 + - -0.880688869 + - - 3.2778293489 + - -0.8483026542 + - 0.8809594984 + - - 1.8263921218 + - 1.2065434371 + - -0.8750444335 + - - 1.8266088529 + - 1.2067778849 + - 0.8747731932 + - - 0.71074179 + - -1.0303161045 + - -0.8754464317 + - - 0.7109178612 + - -1.030181554 + - 0.8758992914 + - - -0.7107875656 + - 1.0304404994 + - -0.8753590055 + - - -0.7109102367 + - 1.0301879955 + - 0.8759899785 + - - -1.8265589175 + - -1.2067446069 + - 0.8748047586 + - - -1.8263018365 + - -1.2065315036 + - -0.8750104565 + - - -3.2773431637 + - 0.8489295151 + - -0.8807641873 + - - -3.2778953987 + - 0.8483013347 + - 0.8808861239 + - - -4.0498686646 + - -0.4696529174 + - -0.0006526409 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index bc20f1bf37..bc544220b1 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -27,6 +27,150 @@ adjacency_list: | 25 H u0 p0 c0 {8,S} 26 H u0 p0 c0 {8,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.71895164988871 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.458593447 + - -0.2568920731 + - -0.0002872257 + - - 3.1621170182 + - 0.5427116901 + - -0.0002163277 + - - 1.9230270194 + - -0.3434475528 + - 0.0002172689 + - - 0.6191612573 + - 0.4433728154 + - 0.0003346967 + - - -0.619150858 + - -0.4432544033 + - 0.0002886118 + - - -1.923045819 + - 0.343516493 + - 0.0002682798 + - - -3.1620747621 + - -0.5427297408 + - -0.0001640554 + - - -4.4586236991 + - 0.2567543967 + - -0.0003320426 + - - 5.3334864393 + - 0.3942469978 + - -0.0008785279 + - - 4.5203494504 + - -0.8998815198 + - -0.8808355767 + - - 4.5209534771 + - -0.8990961295 + - 0.8807906456 + - - 3.1335209207 + - 1.1994200492 + - -0.8752889069 + - - 3.133873542 + - 1.1998487529 + - 0.8745456707 + - - 1.9498566512 + - -1.0017562806 + - 0.8759755536 + - - 1.9494927513 + - -1.0020448877 + - -0.8753358095 + - - 0.5932538497 + - 1.1016499382 + - -0.8753312939 + - - 0.5933173756 + - 1.1015366448 + - 0.8760864862 + - - -0.593237144 + - -1.1014291241 + - -0.8754545143 + - - -0.5932846011 + - -1.1015245807 + - 0.8759601605 + - - -1.9495824685 + - 1.0021580325 + - -0.8752491605 + - - -1.9498798259 + - 1.0017737342 + - 0.876064833 + - - -3.1338057129 + - -1.1998162114 + - 0.8746350468 + - - -3.1333882013 + - -1.199486479 + - -0.8751978367 + - - -4.5204396388 + - 0.899632836 + - -0.8809570355 + - - -4.5210595859 + - 0.8990545861 + - 0.8806704098 + - - -5.3334489015 + - -0.3944761107 + - -0.0008553788 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index 7ed0a2b28b..6094432a9a 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.867278277750515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5370428903 + - -0.325406859 + - -5.6777e-05 + - - 1.2728706781 + - 0.5243570071 + - 7.17869e-05 + - - -2.379e-07 + - -0.3123760747 + - 6.29674e-05 + - - -1.2728708994 + - 0.5243574524 + - -6.38232e-05 + - - -2.53704286 + - -0.3254068562 + - 1.0665e-06 + - - 3.4366908575 + - 0.291085732 + - -9.26699e-05 + - - 2.5737988958 + - -0.9698548715 + - -0.8809029232 + - - 2.5739334443 + - -0.9699524154 + - 0.8807123559 + - - 1.2702337511 + - 1.1819268473 + - -0.874822122 + - - 1.2703170907 + - 1.181794692 + - 0.8750644118 + - - -4.32143e-05 + - -0.9715288961 + - 0.8757172581 + - - 4.30457e-05 + - -0.9716179143 + - -0.8755244109 + - - -1.2703040566 + - 1.181970913 + - 0.874796905 + - - -1.2702457829 + - 1.181751387 + - -0.8750896738 + - - -2.5737330135 + - -0.9701570493 + - -0.8806268662 + - - -2.5739966794 + - -0.9696506562 + - 0.8809881478 + - - -3.4366917652 + - 0.2910842149 + - -0.0003117366 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index afdcae13c8..8308771d58 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -22,6 +22,125 @@ adjacency_list: | 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {6,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.78088525131392 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.7091137553 + - 0.0007738227 + - -0.24002419 + - - -2.2212682886 + - -0.0022402004 + - -0.5633067178 + - - -1.3521965561 + - 0.0008982897 + - 0.6960529838 + - - 0.1191767774 + - 0.0003716889 + - 0.3773374113 + - - 0.8097084519 + - -1.1953455856 + - 0.203270167 + - - 2.1554122854 + - -1.1988705488 + - -0.1342479122 + - - 2.8329144843 + - -0.0002116532 + - -0.3054865838 + - - 2.1556470096 + - 1.1987305419 + - -0.1352097179 + - - 0.8100014259 + - 1.1957497115 + - 0.2025147778 + - - -4.3157795925 + - 0.0006604139 + - -1.1460851022 + - - -3.9839722675 + - -0.8787861354 + - 0.3460238295 + - - -3.9806120726 + - 0.8830624386 + - 0.3434527902 + - - -1.9664849306 + - 0.8699798624 + - -1.1718318573 + - - -1.9685578367 + - -0.878914131 + - -1.166098443 + - - -1.5982351647 + - 0.8800663853 + - 1.2982542974 + - - -1.5980150424 + - -0.8750320338 + - 1.3031860619 + - - 0.2857292425 + - -2.1350603275 + - 0.3397344579 + - - 2.6770205147 + - -2.13915946 + - -0.2610772796 + - - 3.8834107005 + - -0.0004275204 + - -0.5666445049 + - - 2.6774864666 + - 2.1387999759 + - -0.2628369116 + - - 0.2863189758 + - 2.1356741323 + - 0.3385213516 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index e5c3330f9c..602c66ca8a 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.43498261217925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2469921238 + - 1.387823997 + - -0.591766134 + - - 2.73617e-05 + - -7.78839e-05 + - 8.46728e-05 + - - -0.7396663587 + - -0.8650663025 + - -1.0207885584 + - - 1.3389918129 + - -0.6521328801 + - 0.3459339738 + - - -0.8463410271 + - 0.1293787171 + - 1.2666648467 + - - -0.6958539999 + - 1.8770009585 + - -0.8465209212 + - - 0.7771754752 + - 2.026347611 + - 0.1185321484 + - - 0.849337898 + - 1.3228975786 + - -1.5007378958 + - - -0.9300067372 + - -1.8638964574 + - -0.6215498819 + - - -1.7010509884 + - -0.4192626247 + - -1.2858687382 + - - -0.1545165969 + - -0.974047645 + - -1.9366917778 + - - 1.1902424042 + - -1.6479771095 + - 0.7697064132 + - - 1.9645903586 + - -0.7547538825 + - -0.5436598184 + - - 1.8876732034 + - -0.0532681799 + - 1.0764046772 + - - -1.8092412114 + - 0.5956115731 + - 1.0459908224 + - - -1.0399850934 + - -0.8505357419 + - 1.708927204 + - - -0.338388188 + - 0.7423300336 + - 2.0146949624 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index 3a7b3a9501..b84abdfc91 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 116.55011899429145 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7011717253 + - -1.0487884765 + - 0.0 + - - -1.45544043 + - 0.1311546295 + - 0.0 + - - -0.618094957 + - 1.2284270584 + - 0.0 + - - 0.618087528 + - 1.2284178303 + - 0.0 + - - 1.4554441441 + - 0.131154406 + - 0.0 + - - 0.7011750209 + - -1.0487841112 + - 0.0 + - - -1.2219527698 + - -1.9987508846 + - 0.0 + - - -2.5354902031 + - 0.1339871747 + - 0.0 + - - 2.5354922367 + - 0.1340198521 + - 0.0 + - - 1.2219532511 + - -1.9987441611 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index 3bf14848a0..348b1dbfd8 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.68506653042262 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9282350909 + - -0.1646306775 + - -0.0315783047 + - - 0.5616604805 + - 0.5068331443 + - 0.0362700298 + - - -0.574790355 + - -0.4490314527 + - 0.0109647041 + - - -1.9745322129 + - 0.0420158384 + - -0.02569173 + - - 2.0308171757 + - -0.7439755812 + - -0.95048316 + - - 2.0663935581 + - -0.8471641665 + - 0.8088273866 + - - 2.7348077534 + - 0.5682666109 + - -0.0035060782 + - - 0.4557560459 + - 1.2225942847 + - -0.7905093628 + - - 0.5038128202 + - 1.126489552 + - 0.9451515987 + - - -0.3764963465 + - -1.5048774147 + - 0.1458197629 + - - -2.6915390235 + - -0.7676188459 + - -0.1553700459 + - - -2.2425110191 + - 0.5733411431 + - 0.8986819102 + - - -2.1244789852 + - 0.761823303 + - -0.8384002067 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index 220601325c..f63579a11a 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.024578117452519 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6964099293 + - 1.3030824096 + - -0.0155227676 + - - 0.0003292049 + - 1.34393e-05 + - 0.1590986915 + - - 1.4771993735 + - -0.0487355014 + - -0.0155610517 + - - -0.7808182759 + - -1.254336954 + - -0.0155169454 + - - -1.6923546524 + - 1.2918425177 + - 0.4323452953 + - - -0.1296282992 + - 2.126535244 + - 0.4238394599 + - - -0.833479261 + - 1.5484365969 + - -1.0813880933 + - - 1.7588072198 + - -0.0567460534 + - -1.0812841714 + - - 1.9658983665 + - 0.8204928544 + - 0.4295790801 + - - 1.906654706 + - -0.9498548987 + - 0.4270504829 + - - -1.7706360285 + - -1.1807853322 + - 0.4400841389 + - - -0.9415377815 + - -1.4852875799 + - -1.0813118414 + - - -0.2655265086 + - -2.1147737102 + - 0.4160980882 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index 6f718f62e0..371f5e52cf 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.36239579437145963 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9518210188 + - -0.0782432585 + - 3.0324e-05 + - - 0.5316941586 + - 0.3956457286 + - -6.66705e-05 + - - -0.5316896242 + - -0.3956274527 + - -5.97892e-05 + - - -1.9518243738 + - 0.0782341778 + - 3.22215e-05 + - - 2.0030571038 + - -1.1674792225 + - -0.0011566085 + - - 2.4894947722 + - 0.2873970374 + - 0.8777395885 + - - 2.4903173844 + - 0.2893737366 + - -0.8763365972 + - - 0.3778088165 + - 1.4729179276 + - -4.06378e-05 + - - -0.3777942127 + - -1.4728984395 + - -4.34668e-05 + - - -2.4901870164 + - -0.2890817704 + - -0.8765450334 + - - -2.4896049588 + - -0.2877529067 + - 0.8775297991 + - - -2.0030989648 + - 1.1674684664 + - -0.0007635589 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: From 1e4bdab048a22e2c65cacaa23d22c40aba973ed7 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Wed, 27 May 2020 16:58:56 -0400 Subject: [PATCH 35/75] Add DLPNO-CCSD(T)-F12/cc-pVTZ-F12//wB97M-V/def2-TZVPD calculations NormalPNO --- input/reference_sets/main/(E)-Diazene.yml | 34 +++++ .../main/(Methylamino)methyl.yml | 59 +++++++ .../main/(Methylthio)cyclopentane.yml | 109 +++++++++++++ .../main/(Methylthio)ethane.yml | 74 +++++++++ .../reference_sets/main/(R)-(-)-2-Butanol.yml | 89 +++++++++++ input/reference_sets/main/(Z)-2-Pentene.yml | 89 +++++++++++ .../main/1-(Methylthio)butane.yml | 104 +++++++++++++ input/reference_sets/main/1-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/1-Butene.yml | 74 +++++++++ input/reference_sets/main/1-Butyne.yml | 64 ++++++++ input/reference_sets/main/1-Hydroxyethyl.yml | 54 +++++++ .../main/1-Methyl-1H-Pyrrole.yml | 79 ++++++++++ .../main/1-Methylcyclopentene.yml | 94 ++++++++++++ input/reference_sets/main/1-Methylethenyl.yml | 54 +++++++ input/reference_sets/main/1-Pentanethiol.yml | 104 +++++++++++++ input/reference_sets/main/1-Pentanol.yml | 104 +++++++++++++ input/reference_sets/main/1-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/1-Propanol.yml | 74 +++++++++ input/reference_sets/main/1-Propenyl.yml | 54 +++++++ .../reference_sets/main/1-Propynyl anion.yml | 44 ++++++ input/reference_sets/main/1-Propynyl.yml | 44 ++++++ .../reference_sets/main/11-Dichloroethane.yml | 54 +++++++ .../reference_sets/main/11-Dichloroethene.yml | 44 ++++++ .../reference_sets/main/11-Difluoroethane.yml | 54 +++++++ .../reference_sets/main/11-Difluoroethene.yml | 44 ++++++ .../main/11-Dimethoxyethane.yml | 94 ++++++++++++ .../main/111-Trichloroethane.yml | 54 +++++++ input/reference_sets/main/12-Butadiene.yml | 64 ++++++++ .../reference_sets/main/12-Butanediamine.yml | 104 +++++++++++++ .../reference_sets/main/12-Diaminopropane.yml | 89 +++++++++++ .../reference_sets/main/12-Dichloroethane.yml | 54 +++++++ .../main/12-Difluoroacetylene.yml | 34 +++++ .../reference_sets/main/12-Difluoroethane.yml | 54 +++++++ .../main/12-Dimethoxyethane.yml | 94 ++++++++++++ .../reference_sets/main/12-Ethanedithiol.yml | 64 ++++++++ .../main/12-Propadienyl anion.yml | 44 ++++++ .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 64 ++++++++ input/reference_sets/main/13-Butadiyne.yml | 44 ++++++ .../main/13-Dithiane-2-thione.yml | 64 ++++++++ .../reference_sets/main/13-Propanedithiol.yml | 79 ++++++++++ input/reference_sets/main/135-Triazine.yml | 59 +++++++ input/reference_sets/main/135-Trioxane.yml | 74 +++++++++ .../reference_sets/main/14-Butanedithiol.yml | 94 ++++++++++++ .../main/14-Difluorobenzene.yml | 74 +++++++++ input/reference_sets/main/14-Dioxane.yml | 84 ++++++++++ input/reference_sets/main/15-Hexadiene.yml | 94 ++++++++++++ input/reference_sets/main/1H-124-Triazole.yml | 54 +++++++ input/reference_sets/main/1H-Imidazole.yml | 59 +++++++ input/reference_sets/main/1H-Pyrazole.yml | 59 +++++++ .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/2-Butyne.yml | 64 ++++++++ .../reference_sets/main/2-Butynedinitrile.yml | 44 ++++++ input/reference_sets/main/2-Chlorobutane.yml | 84 ++++++++++ input/reference_sets/main/2-Chloroethanol.yml | 59 +++++++ input/reference_sets/main/2-Hydroxyethyl.yml | 54 +++++++ .../reference_sets/main/2-Methoxypropane.yml | 89 +++++++++++ .../main/2-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-1-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-1-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 104 +++++++++++++ .../main/2-Methyl-2-(methylthio)propane.yml | 104 +++++++++++++ .../main/2-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-2-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-2-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-2H-tetrazole.yml | 64 ++++++++ .../main/2-Methylpropanamide.yml | 89 +++++++++++ .../reference_sets/main/2-Methylthiophene.yml | 74 +++++++++ input/reference_sets/main/2-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/2-Propanol.yml | 74 +++++++++ input/reference_sets/main/2-Propynyl.yml | 44 ++++++ input/reference_sets/main/2-Propynylidyne.yml | 34 +++++ .../main/22-Dimethyl-1-propanethiol.yml | 104 +++++++++++++ input/reference_sets/main/23-Butanedione.yml | 74 +++++++++ .../main/23-Dihydrothiophene.yml | 69 +++++++++ .../reference_sets/main/23-Dimethylbutane.yml | 114 ++++++++++++++ .../main/25-Dihydrothiophene.yml | 69 +++++++++ .../main/3-Ethylsulphinyl-1-propene.yml | 99 ++++++++++++ .../main/3-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanone.yml | 94 ++++++++++++ .../main/3-Methylenepentane.yml | 104 +++++++++++++ .../reference_sets/main/3-Methylisoxazole.yml | 69 +++++++++ .../reference_sets/main/3-Methylthiophene.yml | 74 +++++++++ .../main/34-Dihydro-2H-pyran.yml | 84 ++++++++++ .../main/4-Methylene-2-oxetanone.yml | 64 ++++++++ .../reference_sets/main/4-Methylthiazole.yml | 69 +++++++++ .../main/4-Thiazolecarbonitrile.yml | 59 +++++++ .../main/45-Dihydro-2-methyl-oxazole.yml | 79 ++++++++++ .../reference_sets/main/5-Methylisoxazole.yml | 69 +++++++++ input/reference_sets/main/Acetaldehyde.yml | 49 ++++++ input/reference_sets/main/Acetaldoxime.yml | 59 +++++++ input/reference_sets/main/Acetic acid.yml | 54 +++++++ input/reference_sets/main/Acetone.yml | 64 ++++++++ input/reference_sets/main/Acetonyl.yml | 59 +++++++ input/reference_sets/main/Acetyl chloride.yml | 49 ++++++ input/reference_sets/main/Acetyl.yml | 44 ++++++ input/reference_sets/main/Acetylene.yml | 34 +++++ input/reference_sets/main/Adamantane.yml | 144 ++++++++++++++++++ input/reference_sets/main/Allene.yml | 49 ++++++ input/reference_sets/main/Allyl.yml | 54 +++++++ input/reference_sets/main/Amidogen.yml | 29 ++++ input/reference_sets/main/Aminomethyl.yml | 44 ++++++ input/reference_sets/main/Aminomethylium.yml | 44 ++++++ input/reference_sets/main/Ammonia.yml | 34 +++++ input/reference_sets/main/Ammonium.yml | 39 +++++ input/reference_sets/main/Aniline.yml | 84 ++++++++++ input/reference_sets/main/Anisole.yml | 94 ++++++++++++ input/reference_sets/main/Azanide.yml | 29 ++++ input/reference_sets/main/Benzaldehyde.yml | 84 ++++++++++ input/reference_sets/main/Benzene.yml | 74 +++++++++ input/reference_sets/main/Benzenethiol.yml | 79 ++++++++++ input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 84 ++++++++++ .../main/Bicyclo1.1.0butane.yml | 64 ++++++++ input/reference_sets/main/Butanamide.yml | 89 +++++++++++ input/reference_sets/main/Carbon dioxide.yml | 29 ++++ .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 24 +++ input/reference_sets/main/Carbonic acid.yml | 44 ++++++ .../main/Carbonoxidesulfide.yml | 29 ++++ .../reference_sets/main/Chlorine fluoride.yml | 24 +++ .../reference_sets/main/Chlorine monoxide.yml | 24 +++ .../main/Chloro hypochlorite.yml | 29 ++++ input/reference_sets/main/Chloroacetylene.yml | 34 +++++ input/reference_sets/main/Chlorobenzene.yml | 74 +++++++++ .../reference_sets/main/Chlorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Chloroethane.yml | 54 +++++++ input/reference_sets/main/Chloroform.yml | 39 +++++ input/reference_sets/main/Chloroformyl.yml | 29 ++++ input/reference_sets/main/Chloromethane.yml | 39 +++++ input/reference_sets/main/Chloromethyl.yml | 34 +++++ input/reference_sets/main/Chloromethylene.yml | 29 ++++ .../main/Chlorooxy hypochlorite.yml | 34 +++++ .../main/Chlorotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Cyanato.yml | 29 ++++ input/reference_sets/main/Cyanic acid.yml | 34 +++++ input/reference_sets/main/Cyanic fluoride.yml | 29 ++++ input/reference_sets/main/Cyanide.yml | 24 +++ .../reference_sets/main/Cyanogen chloride.yml | 29 ++++ input/reference_sets/main/Cyanogen.yml | 34 +++++ input/reference_sets/main/Cyclobutane.yml | 74 +++++++++ input/reference_sets/main/Cyclobutene.yml | 64 ++++++++ input/reference_sets/main/Cyclobutylamine.yml | 84 ++++++++++ input/reference_sets/main/Cyclohexane.yml | 104 +++++++++++++ input/reference_sets/main/Cyclohexanone.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentadiene.yml | 69 +++++++++ .../reference_sets/main/Cyclopentanamine.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentane.yml | 89 +++++++++++ .../reference_sets/main/Cyclopentanethiol.yml | 94 ++++++++++++ input/reference_sets/main/Cyclopentene.yml | 79 ++++++++++ .../reference_sets/main/Cycloprop-1-enyl.yml | 44 ++++++ .../reference_sets/main/Cycloprop-2-enyl.yml | 44 ++++++ input/reference_sets/main/Cyclopropane.yml | 59 +++++++ .../main/Cyclopropanecarbonitrile.yml | 64 ++++++++ input/reference_sets/main/Cyclopropene.yml | 49 ++++++ .../main/Cyclopropenylidene.yml | 39 +++++ input/reference_sets/main/Diazenyl.yml | 29 ++++ input/reference_sets/main/Diazynium.yml | 29 ++++ input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 34 +++++ input/reference_sets/main/Dichloromethane.yml | 39 +++++ input/reference_sets/main/Dichloromethyl.yml | 34 +++++ .../reference_sets/main/Dichloromethylene.yml | 29 ++++ .../reference_sets/main/Diethyl sulfoxide.yml | 94 ++++++++++++ .../main/Diethylhydroxylamine.yml | 99 ++++++++++++ input/reference_sets/main/Difluorine.yml | 24 +++ .../main/Difluorodichloromethane.yml | 39 +++++ .../reference_sets/main/Difluorodioxidane.yml | 34 +++++ .../reference_sets/main/Difluoromethylene.yml | 29 ++++ .../reference_sets/main/Difluorophosgene.yml | 34 +++++ .../main/Dihydro-2-(3H)-thiophenone.yml | 74 +++++++++ .../main/Dihydro-3-(2H)-thiophenone.yml | 74 +++++++++ input/reference_sets/main/Dihydrogen.yml | 24 +++ .../reference_sets/main/Dimethoxymethane.yml | 79 ++++++++++ .../main/Dimethyl disulfide.yml | 64 ++++++++ .../main/Dimethyl ester sulfurous acid.yml | 74 +++++++++ input/reference_sets/main/Dimethyl ether.yml | 59 +++++++ .../reference_sets/main/Dimethyl sulfate.yml | 79 ++++++++++ .../reference_sets/main/Dimethyl sulfide.yml | 59 +++++++ .../main/Dimethyl sulfoxide.yml | 64 ++++++++ input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen dioxide.yml | 34 +++++ .../main/Dinitrogen pentoxide.yml | 49 ++++++ .../main/Dinitrogen tetraoxide.yml | 44 ++++++ .../main/Dinitrogen trioxide.yml | 39 +++++ input/reference_sets/main/Dinitrogen.yml | 24 +++ input/reference_sets/main/Dioxidanide.yml | 29 ++++ input/reference_sets/main/Dioxidanyl.yml | 29 ++++ input/reference_sets/main/Dioxirane.yml | 39 +++++ input/reference_sets/main/Dioxygen.yml | 24 +++ input/reference_sets/main/Dioxymethyl.yml | 39 +++++ .../reference_sets/main/Disulfur monoxide.yml | 29 ++++ input/reference_sets/main/Disulfur.yml | 24 +++ input/reference_sets/main/Ethane.yml | 54 +++++++ .../reference_sets/main/Ethanedithioamide.yml | 64 ++++++++ input/reference_sets/main/Ethanethiol.yml | 59 +++++++ input/reference_sets/main/Ethanol.yml | 59 +++++++ input/reference_sets/main/Ethenol.yml | 49 ++++++ input/reference_sets/main/Ethoxide.yml | 54 +++++++ input/reference_sets/main/Ethoxy.yml | 54 +++++++ .../main/Ethoxyacetonitrile.yml | 79 ++++++++++ input/reference_sets/main/Ethoxyethene.yml | 79 ++++++++++ input/reference_sets/main/Ethyl acetate.yml | 84 ++++++++++ .../main/Ethyl methyl sulfite.yml | 89 +++++++++++ .../main/Ethyl propyl sulfide.yml | 104 +++++++++++++ input/reference_sets/main/Ethyl.yml | 49 ++++++ input/reference_sets/main/Ethylbenzene.yml | 104 +++++++++++++ .../reference_sets/main/Ethylcyclobutane.yml | 104 +++++++++++++ input/reference_sets/main/Ethylene glycol.yml | 64 ++++++++ input/reference_sets/main/Ethylene.yml | 44 ++++++ input/reference_sets/main/Ethylenediamine.yml | 74 +++++++++ input/reference_sets/main/Ethylidene.yml | 44 ++++++ input/reference_sets/main/Ethylidyne.yml | 39 +++++ input/reference_sets/main/Ethynol anion.yml | 34 +++++ input/reference_sets/main/Fluoroacetylene.yml | 34 +++++ input/reference_sets/main/Fluorobenzene.yml | 74 +++++++++ .../reference_sets/main/Fluorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Fluoroethane.yml | 54 +++++++ input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 29 ++++ input/reference_sets/main/Fluoromethylene.yml | 29 ++++ .../reference_sets/main/Fluoromethylidyne.yml | 24 +++ input/reference_sets/main/Fluorooxidanyl.yml | 24 +++ .../main/Formaldehyde cation.yml | 34 +++++ input/reference_sets/main/Formaldehyde.yml | 34 +++++ input/reference_sets/main/Formate.yml | 34 +++++ input/reference_sets/main/Formic acid.yml | 39 +++++ input/reference_sets/main/Formyl anion.yml | 29 ++++ input/reference_sets/main/Formyl chloride.yml | 34 +++++ input/reference_sets/main/Formyl fluoride.yml | 34 +++++ input/reference_sets/main/Formyl.yml | 29 ++++ input/reference_sets/main/Formyloxidanyl.yml | 34 +++++ input/reference_sets/main/Fulminic acid.yml | 34 +++++ input/reference_sets/main/Fulvene.yml | 74 +++++++++ input/reference_sets/main/Furan.yml | 59 +++++++ input/reference_sets/main/Glyoxal.yml | 44 ++++++ input/reference_sets/main/Hydrazine.yml | 44 ++++++ .../main/Hydrazinecarbothioamide.yml | 64 ++++++++ input/reference_sets/main/Hydrazino.yml | 39 +++++ input/reference_sets/main/Hydrazoic acid.yml | 34 +++++ .../reference_sets/main/Hydrogen chloride.yml | 24 +++ .../reference_sets/main/Hydrogen cyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen fluoride.yml | 24 +++ .../main/Hydrogen isocyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen peroxide.yml | 34 +++++ .../reference_sets/main/Hydrogen sulfide.yml | 29 ++++ input/reference_sets/main/Hydroxide.yml | 24 +++ input/reference_sets/main/Hydroxyformyl.yml | 34 +++++ input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 39 +++++ input/reference_sets/main/Hydroxymethyl.yml | 39 +++++ .../reference_sets/main/Hydroxymethylene.yml | 34 +++++ .../reference_sets/main/Hydroxymethylium.yml | 39 +++++ .../main/Hydroxyoxomethylium.yml | 34 +++++ .../reference_sets/main/Hypochlorous acid.yml | 29 ++++ .../reference_sets/main/Hypoflorous acid.yml | 29 ++++ input/reference_sets/main/Hypofluorite.yml | 24 +++ input/reference_sets/main/Imidogen.yml | 24 +++ input/reference_sets/main/Iminomethyl.yml | 34 +++++ input/reference_sets/main/Isobutene.yml | 74 +++++++++ input/reference_sets/main/Isocyanic acid.yml | 34 +++++ .../reference_sets/main/Isofulminic acid.yml | 34 +++++ input/reference_sets/main/Isoprene.yml | 79 ++++++++++ input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 49 ++++++ .../main/Metadifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Methane.yml | 39 +++++ input/reference_sets/main/Methanethiol.yml | 44 ++++++ input/reference_sets/main/Methanide.yml | 34 +++++ input/reference_sets/main/Methanimine.yml | 39 +++++ input/reference_sets/main/Methanol.yml | 44 ++++++ input/reference_sets/main/Methoxide.yml | 39 +++++ input/reference_sets/main/Methoxy.yml | 39 +++++ .../main/Methoxyacetonitrile.yml | 64 ++++++++ input/reference_sets/main/Methyl fluoride.yml | 39 +++++ input/reference_sets/main/Methyl formate.yml | 54 +++++++ .../main/Methyl hydroperoxide.yml | 49 ++++++ input/reference_sets/main/Methyl nitrate.yml | 54 +++++++ input/reference_sets/main/Methyl nitrite.yml | 49 ++++++ .../main/Methyl propyl ether.yml | 89 +++++++++++ input/reference_sets/main/Methyl.yml | 34 +++++ .../main/Methylamidogen anion.yml | 44 ++++++ input/reference_sets/main/Methylamidogen.yml | 44 ++++++ input/reference_sets/main/Methylamine.yml | 49 ++++++ .../main/Methylcyclopentane.yml | 104 +++++++++++++ .../main/Methylene fluoride.yml | 39 +++++ input/reference_sets/main/Methylene.yml | 29 ++++ .../main/Methyleneamidogen anion.yml | 34 +++++ .../reference_sets/main/Methyleneamidogen.yml | 34 +++++ input/reference_sets/main/Methylidyne.yml | 24 +++ input/reference_sets/main/Methylium.yml | 34 +++++ .../main/Methylperoxy anion.yml | 44 ++++++ input/reference_sets/main/Methylperoxy.yml | 44 ++++++ input/reference_sets/main/Methylthiirane.yml | 64 ++++++++ input/reference_sets/main/Nitrate.yml | 34 +++++ input/reference_sets/main/Nitric acid.yml | 39 +++++ input/reference_sets/main/Nitric oxide.yml | 24 +++ input/reference_sets/main/Nitrilomethyl.yml | 24 +++ input/reference_sets/main/Nitrite.yml | 29 ++++ input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 29 ++++ input/reference_sets/main/Nitromethane.yml | 49 ++++++ input/reference_sets/main/Nitronium.yml | 29 ++++ input/reference_sets/main/Nitrooxidanyl.yml | 34 +++++ .../reference_sets/main/Nitrosyl chloride.yml | 29 ++++ .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 34 +++++ input/reference_sets/main/Nitrous oxide.yml | 29 ++++ input/reference_sets/main/Nitroxyl.yml | 34 +++++ input/reference_sets/main/Nitryl chloride.yml | 34 +++++ input/reference_sets/main/Octasulfur.yml | 54 +++++++ .../main/Orthodifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Oxetane.yml | 64 ++++++++ input/reference_sets/main/Oxirane.yml | 49 ++++++ input/reference_sets/main/Oxoethenyl.yml | 34 +++++ input/reference_sets/main/Oxomethylium.yml | 29 ++++ input/reference_sets/main/Oxonium.yml | 34 +++++ .../reference_sets/main/Oxygen difluoride.yml | 29 ++++ input/reference_sets/main/Ozone.yml | 29 ++++ .../main/Peroxyhypochlorous acid.yml | 34 +++++ .../main/Peroxynitrous acid.yml | 39 +++++ input/reference_sets/main/Phenide.yml | 69 +++++++++ input/reference_sets/main/Phenol.yml | 79 ++++++++++ input/reference_sets/main/Phenolate.yml | 74 +++++++++ input/reference_sets/main/Phenoxy.yml | 74 +++++++++ input/reference_sets/main/Phenyl.yml | 69 +++++++++ input/reference_sets/main/Phenylethene.yml | 94 ++++++++++++ input/reference_sets/main/Phenylium.yml | 69 +++++++++ input/reference_sets/main/Phosgene.yml | 34 +++++ input/reference_sets/main/Piperidine.yml | 99 ++++++++++++ .../reference_sets/main/Propadienylidene.yml | 39 +++++ input/reference_sets/main/Propanamide.yml | 74 +++++++++ input/reference_sets/main/Propane.yml | 69 +++++++++ input/reference_sets/main/Propene.yml | 59 +++++++ input/reference_sets/main/Propionaldehyde.yml | 64 ++++++++ input/reference_sets/main/Propyl.yml | 64 ++++++++ input/reference_sets/main/Propylene oxide.yml | 64 ++++++++ input/reference_sets/main/Propyne.yml | 49 ++++++ input/reference_sets/main/Propynylidene.yml | 39 +++++ input/reference_sets/main/Pyridine.yml | 69 +++++++++ input/reference_sets/main/Pyrrolidine.yml | 84 ++++++++++ .../main/S-Ethyl thioacetate.yml | 84 ++++++++++ .../main/S-Isopropyl thioacetate.yml | 99 ++++++++++++ input/reference_sets/main/Succinic acid.yml | 84 ++++++++++ input/reference_sets/main/Succinonitrile.yml | 64 ++++++++ input/reference_sets/main/Sulfanyl.yml | 24 +++ .../main/Sulfur Hexafluoride.yml | 49 ++++++ input/reference_sets/main/Sulfur dioxide.yml | 29 ++++ input/reference_sets/main/Sulfur monoxide.yml | 24 +++ input/reference_sets/main/Sulfur trioxide.yml | 34 +++++ input/reference_sets/main/Sulfuric acid.yml | 49 ++++++ .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 39 +++++ .../main/Tetrafluoroethylene.yml | 44 ++++++ .../main/Tetrafluoromethane.yml | 39 +++++ .../main/Tetrahydro-2-methylthiophene.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-pyran.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-thiopyran.yml | 94 ++++++++++++ .../main/Tetrahydro-3-methylthiophene.yml | 94 ++++++++++++ input/reference_sets/main/Tetrahydrofuran.yml | 79 ++++++++++ .../main/Tetrahydrothiophene.yml | 79 ++++++++++ .../main/Tetramethylthiourea.yml | 114 ++++++++++++++ input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thiirane.yml | 49 ++++++ input/reference_sets/main/Thioacetamide.yml | 59 +++++++ input/reference_sets/main/Thiophene.yml | 59 +++++++ input/reference_sets/main/Thiourea.yml | 54 +++++++ input/reference_sets/main/Toluene.yml | 89 +++++++++++ input/reference_sets/main/Trichloromethyl.yml | 34 +++++ input/reference_sets/main/Trifluoromethyl.yml | 34 +++++ input/reference_sets/main/Trimethylamine.yml | 79 ++++++++++ .../reference_sets/main/Trimethylthiirane.yml | 94 ++++++++++++ input/reference_sets/main/Trioxidane.yml | 39 +++++ input/reference_sets/main/Trioxidanyl.yml | 34 +++++ input/reference_sets/main/Vinoxide.yml | 44 ++++++ input/reference_sets/main/Vinoxy.yml | 44 ++++++ input/reference_sets/main/Vinyl anion.yml | 39 +++++ input/reference_sets/main/Vinyl chloride.yml | 44 ++++++ input/reference_sets/main/Vinyl ether.yml | 69 +++++++++ input/reference_sets/main/Vinyl fluoride.yml | 44 ++++++ input/reference_sets/main/Vinyl.yml | 39 +++++ input/reference_sets/main/Vinylidene.yml | 34 +++++ input/reference_sets/main/Water.yml | 29 ++++ .../main/cis-12-Dichloroethene.yml | 44 ++++++ input/reference_sets/main/cyclohexene.yml | 94 ++++++++++++ .../main/gammaButyrolactone.yml | 74 +++++++++ input/reference_sets/main/iso-Butane.yml | 84 ++++++++++ input/reference_sets/main/iso-Butyl.yml | 79 ++++++++++ input/reference_sets/main/iso-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/iso-Propyl.yml | 64 ++++++++ input/reference_sets/main/meta-Xylene.yml | 104 +++++++++++++ input/reference_sets/main/n-Butane.yml | 84 ++++++++++ input/reference_sets/main/n-Butyl.yml | 79 ++++++++++ input/reference_sets/main/n-Heptane.yml | 129 ++++++++++++++++ input/reference_sets/main/n-Hexane.yml | 114 ++++++++++++++ input/reference_sets/main/n-Octane.yml | 144 ++++++++++++++++++ input/reference_sets/main/n-Pentane.yml | 99 ++++++++++++ .../reference_sets/main/n-Propyl benzene.yml | 119 +++++++++++++++ input/reference_sets/main/neo-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/o-Benzyne.yml | 64 ++++++++ input/reference_sets/main/sec-Butyl.yml | 79 ++++++++++ input/reference_sets/main/t-Butyl.yml | 79 ++++++++++ input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 406 files changed, 23459 insertions(+) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index f53eb80ebe..862912c979 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -73,6 +73,40 @@ calculated_data: - N - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.32368242106043 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1730442229 + - -0.6596028169 + - -0.0 + - - 0.5865048061 + - 0.1884634825 + - 0.0 + - - -0.5865048061 + - -0.1884634825 + - 0.0 + - - -1.1730442229 + - 0.6596028169 + - -0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index 7dcf573a22..2a742f5d24 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -129,6 +129,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.870373814793126 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1838140816 + - -0.1872417005 + - -0.0320270848 + - - -0.0934385042 + - 0.4746567349 + - 0.1276855821 + - - -1.2477529659 + - -0.2520396478 + - -0.075347621 + - - 1.3625336034 + - -0.5222112089 + - -1.0603757763 + - - 1.2168325627 + - -1.061499438 + - 0.6192905411 + - - 1.9869267232 + - 0.4846724903 + - 0.266153164 + - - -0.1191367086 + - 1.4200348882 + - -0.2194129818 + - - -2.1826033478 + - 0.2863363039 + - -0.0636222346 + - - -1.2268499981 + - -1.2942420904 + - 0.2084164479 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 7eeffcb737..e3d601e662 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -238,6 +238,115 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.258520823944545 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5817969765 + - -0.4925082795 + - 0.002442184 + - - 1.2430187211 + - 0.6318056049 + - 0.4359501353 + - - 0.0041061973 + - 0.1425400932 + - -0.8020155329 + - - -1.2117700787 + - 1.0598821729 + - -0.6532983667 + - - -1.9982088261 + - 0.4757479043 + - 0.5333083007 + - - -1.5953215938 + - -1.0166493058 + - 0.6102942745 + - - -0.5954784102 + - -1.2387203378 + - -0.5368197411 + - - 2.8787116028 + - -0.3577191822 + - -1.0376954669 + - - 2.3117905356 + - -1.5330100564 + - 0.1758478173 + - - 3.4270044453 + - -0.2437689324 + - 0.641689732 + - - 0.4687422086 + - 0.2220611775 + - -1.7863867723 + - - -1.8024989899 + - 0.9916202814 + - -1.5701305205 + - - -0.9378085981 + - 2.106237852 + - -0.5160957507 + - - -3.0719599117 + - 0.6070869022 + - 0.3999016723 + - - -1.7269091554 + - 0.9892196569 + - 1.4557255004 + - - -2.4544799452 + - -1.6812461135 + - 0.5213334892 + - - -1.1228976244 + - -1.2301033481 + - 1.5684482299 + - - -1.119479884 + - -1.5611070422 + - -1.4418185142 + - - 0.1507401891 + - -1.9999143582 + - -0.3094882922 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index 77df87707f..29c84249c1 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.079245030296178 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8112080904 + - -0.5538418082 + - 0.2596124159 + - - 0.9379615325 + - 0.4392593564 + - -0.4905406664 + - - -0.7082575792 + - 0.6783094368 + - 0.2193537927 + - - -1.4407965018 + - -0.9290274233 + - -0.1384615736 + - - 1.9382958816 + - -0.2475109117 + - 1.2978688762 + - - 2.796996313 + - -0.6223198531 + - -0.2048339915 + - - 1.3736762081 + - -1.552454952 + - 0.2529628127 + - - 0.8240625648 + - 0.1510948298 + - -1.5378002544 + - - 1.3914591883 + - 1.4312162405 + - -0.4803831133 + - - -1.4028206522 + - -1.1421506994 + - -1.2068655822 + - - -0.9560668563 + - -1.73048545 + - 0.4159173083 + - - -2.483720107 + - -0.8786809434 + - 0.1698122054 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index d46bc2ee72..0f31cc3bb7 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -69.15495856484759 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7777698531 + - 0.6798566149 + - -0.0003000975 + - - -0.4750007067 + - -0.0309294297 + - -0.323876803 + - - -0.4698823182 + - -1.355523172 + - 0.2110569821 + - - 0.7287359612 + - 0.6834089824 + - 0.263771209 + - - 2.0521871431 + - 0.0297676589 + - -0.1096171146 + - - -1.906771242 + - 0.752032088 + - 1.0810546458 + - - -2.6326502573 + - 0.1391973589 + - -0.412717985 + - - -1.784774857 + - 1.6863192208 + - -0.422127535 + - - -0.3509077731 + - -0.0832469638 + - -1.4150671848 + - - -1.2224848155 + - -1.8348836397 + - -0.1477136337 + - - 0.6099318772 + - 0.703594462 + - 1.3513167597 + - - 0.7097335322 + - 1.7213998732 + - -0.0793275165 + - - 2.1882992632 + - 0.0171294997 + - -1.1935560063 + - - 2.8935028006 + - 0.5697440546 + - 0.32571937 + - - 2.0862647498 + - -0.9997235367 + - 0.2441000652 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 20d4658dc4..edfb2a2094 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.655151115006019 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.034413879 + - -0.6880983926 + - 0.069869543 + - - 1.293039132 + - 0.6111313382 + - 0.1598824496 + - - 0.0136669879 + - 0.8336056509 + - -0.1213615624 + - - -1.0109633692 + - -0.1581324876 + - -0.5865427447 + - - -2.1548614555 + - -0.3077440956 + - 0.4170840861 + - - 2.5025954534 + - -0.9279820642 + - 1.0270581144 + - - 1.3932426082 + - -1.5220811505 + - -0.2079512744 + - - 2.8392710513 + - -0.6223613288 + - -0.6659905995 + - - 1.8848034688 + - 1.4583360052 + - 0.4944343078 + - - -0.3593678552 + - 1.8466200526 + - 0.0108887506 + - - -1.4199504234 + - 0.1816192445 + - -1.5431996792 + - - -0.5558268328 + - -1.1305698218 + - -0.7755469501 + - - -2.6300783461 + - 0.6554058662 + - 0.612765758 + - - -2.92048554 + - -0.9898360775 + - 0.0455644241 + - - -1.7859746291 + - -0.6937228054 + - 1.3683865178 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index 9f3b1719ff..bc54d05cba 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.964761951582673 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0193034339 + - -0.60632175 + - 0.1524916758 + - - 1.7308817727 + - 0.1458832732 + - 0.4590199826 + - - 0.8491049264 + - 0.3071638239 + - -0.7720406721 + - - -0.4494862551 + - 1.0610079608 + - -0.5103229653 + - - -1.6041067089 + - 0.2514462101 + - 0.62576078 + - - -2.0977192977 + - -1.1555877637 + - -0.3864521724 + - - 3.6404648218 + - -0.7152827093 + - 1.0420242258 + - - 3.6095876172 + - -0.085784054 + - -0.6047378369 + - - 2.8048932482 + - -1.6074242759 + - -0.22809348 + - - 1.9668332226 + - 1.1365446654 + - 0.861195317 + - - 1.1691743382 + - -0.374990988 + - 1.2372418232 + - - 1.4044572823 + - 0.8473996523 + - -1.546563516 + - - 0.6262895101 + - -0.6773660076 + - -1.1950407253 + - - -0.2363132523 + - 2.0282798848 + - -0.0495059653 + - - -0.9773692614 + - 1.2604556433 + - -1.44517174 + - - -2.5035712672 + - -0.8215185151 + - -1.3414631197 + - - -1.272426394 + - -1.8446710183 + - -0.5576160108 + - - -2.8788200047 + - -1.6816549041 + - 0.159383457 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index 611264f34d..7a482f8d6b 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.853034445713877 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3434386507 + - -0.2035145319 + - 0.0781710163 + - - 0.7505391674 + - 0.6591808408 + - -0.0469548703 + - - -0.4599567899 + - -0.2572204956 + - 0.0282264529 + - - -1.7754014636 + - 0.5109918036 + - -0.0396538553 + - - -2.9879684168 + - -0.4084804677 + - 0.0297995737 + - - 2.2035194074 + - -0.94620278 + - -1.0285676174 + - - 0.7344802761 + - 1.2544772492 + - -0.9602340844 + - - 0.7505280239 + - 1.3593690695 + - 0.7907300081 + - - -0.4172412829 + - -0.979988788 + - -0.7929989395 + - - -0.413734124 + - -0.8389423667 + - 0.9527618873 + - - -1.8070720312 + - 1.0945640256 + - -0.9648428582 + - - -1.813287999 + - 1.2346238656 + - 0.7803434986 + - - -2.9919103691 + - -0.9793044141 + - 0.9604047663 + - - -2.9830017678 + - -1.1232658982 + - -0.7954876782 + - - -3.920573528 + - 0.1540724601 + - -0.0213490488 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 4028accfde..582f275b6c 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.3609174916887963 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4341623737 + - -0.574278249 + - 1.75822e-05 + - - 0.6405420263 + - 0.7229588139 + - -2.54631e-05 + - - -0.8515723493 + - 0.5605281812 + - 2.3207e-05 + - - -1.5132139699 + - -0.5874979264 + - -1.03726e-05 + - - 1.2084674517 + - -1.1760302624 + - -0.8817679075 + - - 2.5048700277 + - -0.3695977419 + - -0.0002034086 + - - 1.2087739243 + - -1.1757790472 + - 0.8820538737 + - - 0.9194339284 + - 1.328012514 + - -0.8690200378 + - - 0.9194928248 + - 1.3281020986 + - 0.8688867673 + - - -1.4197524527 + - 1.4869095625 + - 7.2557e-05 + - - -2.5951896958 + - -0.6078307033 + - 8.1222e-06 + - - -1.005604493 + - -1.5440513388 + - -5.96874e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index 7f1ea22357..7939ae9136 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.32749813413245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5724692637 + - -0.4876776389 + - -8.49e-08 + - - 0.5502113893 + - 0.6503217514 + - -6.1526e-06 + - - -0.8287860259 + - 0.1623525706 + - 2.90625e-05 + - - -1.9496736591 + - -0.2618869399 + - -6.704e-06 + - - 1.4493583055 + - -1.1160099264 + - 0.8814192331 + - - 1.4490951318 + - -1.1162445252 + - -0.8812147812 + - - 2.58640995 + - -0.0876407667 + - -0.0002054904 + - - 0.6977654297 + - 1.2870094878 + - 0.8749607587 + - - 0.6977151954 + - 1.2869502722 + - -0.8750253593 + - - -2.9456698209 + - -0.6327230002 + - -3.10875e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index 4af786a6f5..5347ab0676 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -118,6 +118,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.062019004039117 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2248984126 + - -0.1626746116 + - -0.0103364277 + - - -0.0904753647 + - 0.5039563032 + - 0.0895778026 + - - -1.1639869944 + - -0.3403582148 + - -0.018920111 + - - 1.3889284995 + - -0.6078849461 + - -1.0013888908 + - - 1.3080882721 + - -0.9705261668 + - 0.7205818659 + - - 2.0262780743 + - 0.5517076045 + - 0.1735854344 + - - -0.2397203108 + - 1.5314199078 + - -0.2209122346 + - - -1.9782168674 + - 0.1704591698 + - 0.004046464 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 6af050f2b6..8dd2dbd525 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.68027740649797 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0644612223 + - 1.07187e-05 + - 0.0248116481 + - - -0.6201308261 + - 2.9462e-05 + - -0.0364115133 + - - 0.1735330808 + - -1.1126118901 + - -0.0130923258 + - - 1.4837052875 + - -0.7094576405 + - 0.0143315288 + - - 1.4837394476 + - 0.7094153363 + - 0.0143419538 + - - 0.1735782048 + - 1.1126361739 + - -0.0130766799 + - - -2.4204734533 + - 0.0009953267 + - 1.056422736 + - - -2.4506431414 + - 0.8820246716 + - -0.4826516207 + - - -2.4503826891 + - -0.8831459095 + - -0.4808399169 + - - -0.2620017633 + - -2.0981773299 + - -0.0233599997 + - - 2.3428533328 + - -1.3591526663 + - 0.0224201131 + - - 2.3429197201 + - 1.3590743262 + - 0.0224004752 + - - -0.2619250137 + - 2.0982191577 + - -0.023407943 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 7f860e6857..6c64ac3752 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7515615087885814 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.243128886 + - 0.0290720835 + - 0.0402664039 + - - 0.7517422369 + - 0.0744276212 + - 0.0041133929 + - - -0.0245350354 + - 1.152580029 + - 0.0269351375 + - - -1.4872747296 + - 0.812056318 + - -0.0937845229 + - - -1.5049843789 + - -0.706805683 + - 0.1678979018 + - - -0.0736522535 + - -1.1833432148 + - -0.1334643201 + - - 2.6383221687 + - -0.4413091186 + - -0.8641912569 + - - 2.6724771961 + - 1.0271498584 + - 0.1221894814 + - - 2.5952195929 + - -0.5681863343 + - 0.8850841283 + - - 0.3455847473 + - 2.1696724192 + - 0.0773656093 + - - -1.8552143033 + - 1.0542358376 + - -1.09698824 + - - -2.1154004304 + - 1.3619954404 + - 0.6094678693 + - - -2.2607277067 + - -1.230332605 + - -0.4168023383 + - - -1.7265208781 + - -0.8848057355 + - 1.2217911166 + - - 0.0216940208 + - -1.5801799472 + - -1.1511567846 + - - 0.258017239 + - -1.9761627383 + - 0.5414564563 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 2d84480cb0..4a3a1de756 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -118,6 +118,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.021748346744374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.26622642 + - -0.0765043596 + - 1.67e-06 + - - -0.1265052525 + - 0.3843843876 + - -6.9924e-06 + - - -1.3363875232 + - -0.0990513736 + - 1.0657e-06 + - - 1.7997682706 + - 0.282010465 + - 0.8810920903 + - - 1.306746227 + - -1.1736533345 + - -0.0006522593 + - - 1.800162917 + - 0.2830486697 + - -0.8804244902 + - - -1.5096302791 + - -1.1779054104 + - 1.61563e-05 + - - -2.2170490013 + - 0.5335276839 + - -5.9577e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index 9b671261e0..ace0d8fd3f 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.740956578675974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.6994127645 + - -0.1474425898 + - -0.021550413 + - - 2.3558710688 + - 0.5667136749 + - 0.0458044121 + - - 1.1749026082 + - -0.3936997441 + - -0.0223412672 + - - -0.1720988597 + - 0.317451858 + - 0.0355311212 + - - -1.3415162017 + - -0.6509410566 + - -0.0396458461 + - - -2.9708304126 + - 0.1432040611 + - 0.0686797658 + - - 4.5307552115 + - 0.5562122642 + - 0.0307873989 + - - 3.8081430053 + - -0.8542356309 + - 0.8036408617 + - - 3.7966643215 + - -0.7100836754 + - -0.9523850055 + - - 2.2794511776 + - 1.2875188918 + - -0.7739860303 + - - 2.2921491219 + - 1.148588069 + - 0.970249788 + - - 1.244375785 + - -1.1117990494 + - 0.8023550378 + - - 1.2396818849 + - -0.9812019882 + - -0.945022883 + - - -0.2429062486 + - 1.0327168047 + - -0.7901873029 + - - -0.248844239 + - 0.9016665239 + - 0.9563582471 + - - -1.3166927069 + - -1.344240248 + - 0.8033803531 + - - -1.2940784475 + - -1.2519065657 + - -0.94811011 + - - -2.8548405458 + - 0.8830067712 + - -1.0427446513 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 91ab7915a9..7ad6153e51 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -69.84410146579754 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9300223856 + - -0.5065271391 + - -0.1082516143 + - - 1.7801021413 + - 0.4188020036 + - 0.2678703489 + - - 0.4314098029 + - -0.0906118111 + - -0.2239830141 + - - -0.7213404353 + - 0.8321001948 + - 0.1501083255 + - - -2.0673361477 + - 0.3362381692 + - -0.3333465903 + - - -2.3515895697 + - -0.8959048755 + - 0.3234080615 + - - 3.8866067452 + - -0.1273935959 + - 0.2533924462 + - - 3.0032676574 + - -0.6177290786 + - -1.1923441813 + - - 2.7829482442 + - -1.5019449882 + - 0.3157739271 + - - 1.7433609177 + - 0.5370615483 + - 1.3554345278 + - - 1.9618811724 + - 1.417761665 + - -0.1417594113 + - - 0.4631255932 + - -0.2054358147 + - -1.314024138 + - - 0.243319456 + - -1.0858056419 + - 0.186309604 + - - -0.5511149757 + - 1.8281669821 + - -0.270873204 + - - -0.7647216816 + - 0.9498936584 + - 1.2371878895 + - - -2.0412569176 + - 0.1923111514 + - -1.4208702069 + - - -2.8426680471 + - 1.0765113114 + - -0.1081190203 + - - -3.1891780879 + - -1.236166698 + - -0.0017574593 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index 078cad64bc..85f04744eb 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.004950073802494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4029882044 + - -0.0725100373 + - -0.0121117491 + - - 0.9962247974 + - 0.5083074661 + - 0.0729660671 + - - -0.0682253962 + - -0.5677587974 + - -0.0745136292 + - - -1.7708374262 + - 0.0449289573 + - 0.0716609818 + - - 3.1587861111 + - 0.70672159 + - 0.0876266284 + - - 2.5730175286 + - -0.8051978824 + - 0.7792510336 + - - 2.5648775772 + - -0.5739022345 + - -0.9684319774 + - - 0.8555228428 + - 1.2595838437 + - -0.708869011 + - - 0.8521845675 + - 1.0229695635 + - 1.0250974962 + - - 0.0274980221 + - -1.3078451552 + - 0.7224650405 + - - 0.0439104921 + - -1.1007763585 + - -1.0191678917 + - - -1.7283239564 + - 0.8713515277 + - -0.9825911603 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index a1d94d6e1d..251f932bd5 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.16411583245069 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5314926424 + - -0.5167442818 + - -0.1281917294 + - - 0.6335064814 + - 0.6399979003 + - 0.2914585316 + - - -0.7592007584 + - 0.5445050317 + - -0.2954082598 + - - -1.3803496419 + - -0.6300648352 + - 0.2186212508 + - - 1.6456464983 + - -0.545981183 + - -1.2144067946 + - - 2.5255742423 + - -0.4224979014 + - 0.3098713876 + - - 1.1079733136 + - -1.4685543925 + - 0.1896855148 + - - 1.0699243257 + - 1.5918411349 + - -0.0228751013 + - - 0.5463139968 + - 0.6739289739 + - 1.3805052005 + - - -0.6974489936 + - 0.4964146456 + - -1.3900104159 + - - -1.3414158175 + - 1.4327483041 + - -0.0270272596 + - - -2.2485606227 + - -0.7239328015 + - -0.1818637923 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index 71f31feb04..749791038d 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -118,6 +118,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.63227859271983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1895030155 + - -0.1530728289 + - 8.5e-09 + - - -0.2123775413 + - 0.3895698413 + - 2.697e-07 + - - -1.306942036 + - -0.3167391689 + - -9.5e-08 + - - 1.7344643232 + - 0.1958365814 + - 0.878872024 + - - 1.7344608366 + - 0.1958295198 + - -0.8788770152 + - - 1.1878288019 + - -1.2412499324 + - 4.3026e-06 + - - -0.3062653285 + - 1.4800947877 + - -4.618e-07 + - - -2.3715892628 + - -0.1490580175 + - 5.13e-08 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index e4067e2033..e902caf075 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.52296922058937 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1323879161 + - -2.2286e-06 + - 7.59536e-05 + - - 0.3368958907 + - 0.0001083235 + - -0.0005729442 + - - 1.5708231027 + - -3.9699e-05 + - 0.0002794955 + - - -1.5499259914 + - -0.1431520351 + - 1.0047781031 + - - -1.5512140073 + - 0.9413769663 + - -0.3779083092 + - - -1.5508464651 + - -0.7986233068 + - -0.6255648235 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index 51b8da1d73..d51f01f551 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.0493723783454 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1345382059 + - -0.0321294195 + - -0.0002057213 + - - -0.3089568693 + - 0.0419416628 + - -0.0004583268 + - - -1.5847593588 + - 0.0112831744 + - 0.0004934274 + - - 1.5662494063 + - 0.4257589766 + - 0.889725768 + - - 1.4094506965 + - -1.0935183188 + - 0.0132233907 + - - 1.5655196175 + - 0.4030173048 + - -0.9018244437 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index 66323ec7a0..9a9f205718 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.173663211589016 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.33356e-05 + - 1.7290097819 + - -0.1438230167 + - - -3.509e-07 + - 0.3347688137 + - 0.4304273718 + - - 1.4593887558 + - -0.5566419253 + - -0.0702764354 + - - -1.4593962101 + - -0.556629704 + - -0.0702773686 + - - -0.8885538918 + - 2.2617293407 + - 0.1931878594 + - - 0.8883754896 + - 2.2618499183 + - 0.1935375586 + - - 0.0002330225 + - 1.6879549109 + - -1.2318588089 + - - -5.8045e-06 + - 0.3314119542 + - 1.5149219286 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 69dc3d436c..e4ebc8a6d4 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -95,6 +95,50 @@ calculated_data: - Cl - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.0234356513573917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.7813e-06 + - -1.7408225338 + - 0.0 + - - 7.714e-07 + - -0.4222114168 + - 0.0 + - - -1.4474302951 + - 0.5160802851 + - 2.4e-09 + - - 1.4474343239 + - 0.5160737988 + - 0.0 + - - 0.9330494504 + - -2.2842161322 + - 0.0 + - - -0.9330758807 + - -2.2841995902 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 068202679e..656a6920c9 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -120.98836598212245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.368729578 + - -2.5279e-06 + - 0.0906655126 + - - 0.0615476624 + - -4.67e-08 + - -0.3582053592 + - - 0.7108494679 + - -1.097844456 + - 0.1357365464 + - - 0.7108448039 + - 1.097846716 + - 0.1357367363 + - - -1.4027780207 + - -0.0002534156 + - 1.1794014337 + - - -1.8733092516 + - -0.8872649702 + - -0.288115967 + - - -1.8731676407 + - 0.8875157757 + - -0.287705284 + - - 0.1970979601 + - -2.2821e-06 + - -1.4416006473 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index f3912cc281..908181e185 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -95,6 +95,50 @@ calculated_data: - F - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.88402748066184 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.3803646481 + - - 0.0 + - 0.0 + - 0.067672691 + - - 1.0775742984 + - 0.0 + - -0.6950827568 + - - -1.0775742984 + - 5.1e-09 + - -0.6950827568 + - - 0.9370307254 + - 0.0 + - 1.911624121 + - - -0.9370307254 + - -4.47e-08 + - 1.911624121 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index 81f3469225..ab9b8f3807 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.74668937722917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5510495073 + - 1.7863124625 + - 0.0121709376 + - - 0.0037626879 + - 0.3963552566 + - 0.2375332513 + - - -1.318112465 + - 0.3863415364 + - -0.1870612009 + - - -1.9948226854 + - -0.8238745152 + - 0.1007270033 + - - 0.7175304092 + - -0.5760599636 + - -0.5041887835 + - - 1.8834948907 + - -1.0371321651 + - 0.1394323173 + - - -0.011191596 + - 2.5108093861 + - 0.5996665325 + - - 0.4611816008 + - 2.0344967284 + - -1.044849668 + - - 1.5998542105 + - 1.8390948872 + - 0.3037048387 + - - 0.0552511421 + - 0.1129271727 + - 1.304885288 + - - -3.0326483455 + - -0.6820869314 + - -0.1910875108 + - - -1.9507232121 + - -1.0479068936 + - 1.1731391429 + - - -1.5694639979 + - -1.6595129856 + - -0.4565481423 + - - 2.30032413 + - -1.8283865863 + - -0.4795022396 + - - 2.6347752829 + - -0.2480615685 + - 0.2491661621 + - - 1.6563908294 + - -1.443592024 + - 1.1322444145 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 08b65404d5..c7a7683191 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.515933743060714 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0018016408 + - 0.0031120136 + - 1.7607750115 + - - 0.0005863237 + - -0.0002813455 + - 0.2490435918 + - - -0.958322835 + - 1.3669281149 + - -0.3628637533 + - - 1.6643945978 + - 0.1455441097 + - -0.3603579938 + - - -0.705129658 + - -1.5141659803 + - -0.3601458809 + - - -1.0262940984 + - -0.0839126266 + - 2.1169998828 + - - 0.4330964506 + - 0.9346400925 + - 2.1181332629 + - - 0.584473768 + - -0.8389176283 + - 2.1232049117 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index c02d361ff7..e6b2d4c77f 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.27684192934076 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9289873321 + - -0.2157214559 + - 1.47228e-05 + - - 0.6877616225 + - 0.1769685994 + - -5.0732e-05 + - - -0.5548335315 + - 0.5638070082 + - -1.08256e-05 + - - -1.7351726092 + - -0.3680537978 + - -1.18989e-05 + - - 2.4628273384 + - -0.3829651635 + - -0.9274263695 + - - 2.4626109742 + - -0.383127446 + - 0.9275535884 + - - -0.7551127747 + - 1.6314353248 + - 0.0001673451 + - - -1.4112344234 + - -1.4071855241 + - -0.0017006349 + - - -2.3588399562 + - -0.2012351578 + - 0.8800532004 + - - -2.3607080418 + - -0.1989241568 + - -0.8782947267 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index c0f7d0224d..6cc02c65e5 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.365151261755273 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5266670935 + - 0.0911867798 + - -0.2571760157 + - - 1.2290188361 + - 0.7008088944 + - 0.2568337534 + - - -0.0268832674 + - -0.0333961184 + - -0.2145503771 + - - -0.1043336811 + - -1.4369876263 + - 0.1963151915 + - - -1.2893878307 + - 0.675654575 + - 0.277072337 + - - -2.5445888777 + - 0.1311273046 + - -0.2189702849 + - - 2.6674386515 + - -0.9257558844 + - 0.1132085158 + - - 3.3910545638 + - 0.6745558047 + - 0.0607470018 + - - 2.5345167481 + - 0.0536660997 + - -1.3492329345 + - - 1.1639976056 + - 1.7445518698 + - -0.0656377461 + - - 1.2335484295 + - 0.7165898997 + - 1.3530847653 + - - -0.0426414659 + - -0.0279521006 + - -1.3115920324 + - - 0.053973873 + - -1.5176550662 + - 1.1962413216 + - - 0.6013828594 + - -1.9976092292 + - -0.2629980129 + - - -1.237508801 + - 1.7352038326 + - 0.0162663888 + - - -1.3009089594 + - 0.6281217962 + - 1.3726342769 + - - -2.5144654433 + - -0.8792184769 + - -0.1297637412 + - - -2.6444191393 + - 0.3309989221 + - -1.2074503352 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index 690b1ba541..b64f7e19ec 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.30910075175129 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7554942626 + - -0.7121159322 + - 0.0029469221 + - - -0.4735146472 + - 0.0354249931 + - -0.3227332726 + - - -0.528884957 + - 1.3823072001 + - 0.2357865975 + - - 0.7358824406 + - -0.674023568 + - 0.2678371726 + - - 1.9684234785 + - 0.0188621471 + - -0.1099307163 + - - -1.8834097277 + - -0.7804687339 + - 1.0848081683 + - - -1.7407898838 + - -1.7195340507 + - -0.4171134453 + - - -2.6232910702 + - -0.1907572704 + - -0.4046425569 + - - -0.344081471 + - 0.0433000438 + - -1.4186156688 + - - -1.2214941247 + - 1.9462093823 + - -0.2406129291 + - - 0.3748256072 + - 1.8268870093 + - 0.1175731275 + - - 0.6459091022 + - -0.6391316285 + - 1.3561570875 + - - 0.7163413834 + - -1.7280683945 + - -0.037334742 + - - 2.2116709215 + - -0.1828772901 + - -1.0724133984 + - - 2.746308428 + - -0.279457455 + - 0.4628982559 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index 5e0040bbd5..9b26224a76 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.092404063399606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4888515996 + - -0.5757086495 + - 6.11815e-05 + - - -2.1556517198 + - 0.070373832 + - -3.19193e-05 + - - 0.4888515996 + - 0.5757086495 + - 6.11815e-05 + - - 2.1556517198 + - -0.070373832 + - -3.19193e-05 + - - -0.3736892347 + - -1.1913629764 + - 0.8874203689 + - - -0.3736093123 + - -1.1914244605 + - -0.8872447835 + - - 0.3736093123 + - 1.1914244605 + - -0.8872447835 + - - 0.3736892347 + - 1.1913629764 + - 0.8874203689 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 1b9cbc3012..84cf80cb4d 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -73,6 +73,40 @@ calculated_data: - C - C - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7085942054539612 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.48633e-05 + - 1.876778226 + - - -0.0 + - 7.07921e-05 + - 0.5910644578 + - - 0.0 + - -7.07921e-05 + - -0.5910644578 + - - -0.0 + - 1.48633e-05 + - -1.876778226 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index 94e088860d..4e72a21a1c 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.06739798671742 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6807176922 + - -0.3144593987 + - 0.5105100396 + - - 1.4385788776 + - 0.1711587406 + - -0.5449803379 + - - -0.6807176922 + - 0.3144593987 + - 0.5105100396 + - - -1.4385788776 + - -0.1711587406 + - -0.5449803379 + - - 0.6043732326 + - -1.3975097221 + - 0.4008147922 + - - 1.1997456648 + - -0.0725661386 + - 1.4409479524 + - - -0.6043732326 + - 1.3975097221 + - 0.4008147922 + - - -1.1997456648 + - 0.0725661386 + - 1.4409479524 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index 454f9415bc..59ea676cff 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -80.95058796169657 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9642959225 + - -0.1172159582 + - 0.0002309381 + - - 1.7114523093 + - 0.5254281825 + - -0.0007070041 + - - 0.6445767324 + - -0.3944041474 + - 0.0001661068 + - - -0.6445831181 + - 0.3944752596 + - 0.0003706758 + - - -1.7114190308 + - -0.5254046175 + - -0.0005285304 + - - -2.9643092512 + - 0.1171440354 + - 0.000120494 + - - 3.0888139157 + - -0.7473172248 + - -0.8882952744 + - - 3.0893421514 + - -0.7436522003 + - 0.8912718252 + - - 3.7296395689 + - 0.6556897267 + - -0.0016054515 + - - 0.685272886 + - -1.0394667254 + - 0.8872980496 + - - 0.6844428414 + - -1.0401668852 + - -0.8864922177 + - - -0.684618002 + - 1.0404549446 + - -0.8861220554 + - - -0.6851559207 + - 1.0393122889 + - 0.8876717572 + - - -3.7295794048 + - -0.6558360884 + - -0.0011368086 + - - -3.0893357247 + - 0.7441421035 + - 0.8907684744 + - - -3.0889702521 + - 0.746656404 + - -0.888803311 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index bb53f5b57b..e93081d7e5 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.7684357654963736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7590776075 + - -0.4406221556 + - 0.1046601908 + - - 0.6746138613 + - 0.9399308404 + - -0.3506016814 + - - -0.6746556897 + - 0.9399416092 + - 0.3505545609 + - - -1.759093357 + - -0.4406583215 + - -0.1045943594 + - - 1.1073204204 + - -1.3808753871 + - -0.5927165268 + - - 1.2295063477 + - 1.8367747128 + - -0.068816359 + - - 0.5484140675 + - 0.9547383892 + - -1.4320117035 + - - -0.5484418964 + - 0.9548517161 + - 1.4319634157 + - - -1.2295625793 + - 1.8367515877 + - 0.0686924855 + - - -1.1067333992 + - -1.3809880829 + - 0.592118108 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index c7351e6703..153f40b646 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.5313877745326 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.232968052 + - 0.0225637525 + - 0.0 + - - 0.1153115621 + - -0.0062394481 + - 0.0 + - - 1.3816980563 + - -0.1482031489 + - 0.0 + - - -1.7991584119 + - 0.0254118384 + - -0.9261587669 + - - -1.7991584119 + - 0.0254118384 + - 0.9261587669 + - - 2.0140681774 + - 0.7404482171 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 7611bcce93..a40538a273 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.43572581739318 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.3058466178 + - 1.28927e-05 + - -9.3632e-06 + - - 1.6769078702 + - -2.37654e-05 + - 5.053e-07 + - - 0.7242206229 + - 1.4542338981 + - 5.7919e-06 + - - -0.849641468 + - 0.6960087731 + - 5.2033e-06 + - - -2.0490476223 + - 1.3985138084 + - 3.201e-07 + - - -3.2412463453 + - 0.6960356112 + - -6.3588e-06 + - - -3.2412590125 + - -0.6960009216 + - -7.4423e-06 + - - -2.0490676097 + - -1.3984976395 + - -9.926e-07 + - - -0.849652707 + - -0.6960026779 + - 5.0575e-06 + - - 0.7241932067 + - -1.454263176 + - 6.8448e-06 + - - -2.0465514423 + - 2.4809579409 + - -4.478e-07 + - - -4.1784789647 + - 1.235943412 + - -1.23235e-05 + - - -4.1785021676 + - -1.2358928117 + - -1.47524e-05 + - - -2.0465932172 + - -2.4809455091 + - -2.6066e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index a600d2d0f9..f72ff3271d 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.200484863409777 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8345016089 + - -0.1112928452 + - 0.0 + - - 0.6093489748 + - 0.4026727961 + - 0.0 + - - -0.6093370298 + - -0.4026385343 + - 0.0 + - - -1.8345122999 + - 0.11127115 + - 0.0 + - - 2.7136624196 + - 0.5183037069 + - 0.0 + - - 1.9922338488 + - -1.1837579851 + - 0.0 + - - 0.4758006972 + - 1.4807238559 + - 0.0 + - - -0.4757583563 + - -1.480686469 + - 0.0 + - - -2.7136312589 + - -0.5183842032 + - 0.0 + - - -1.9923148742 + - 1.1837256946 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index 06b1b7e2e0..80f6d20bf0 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -95,6 +95,50 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 111.39742841959253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.6359e-06 + - 1.8893746518 + - - -0.0 + - -2.5903e-06 + - 0.6896962954 + - - -0.0 + - -2.22564e-05 + - -0.6896962987 + - - 0.0 + - 4.7811e-06 + - -1.8893746469 + - - 0.0 + - 1.31071e-05 + - 2.9525202274 + - - 1.0e-10 + - 5.54709e-05 + - -2.9525202366 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index 3132aed804..691313073e 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.898950983944633 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2967385234 + - 1.12639e-05 + - 1.17261e-05 + - - 0.67317875 + - 2.71948e-05 + - -3.8747e-06 + - - -0.2810367688 + - 1.4588080736 + - 0.0867688236 + - - -1.8741783181 + - 0.69368352 + - -0.3062288745 + - - -1.8741340135 + - -0.6937643903 + - 0.3062608458 + - - -0.2809724169 + - -1.4587869372 + - -0.0867989506 + - - -2.6631593214 + - 1.3180811956 + - 0.1115605517 + - - -1.9893495424 + - 0.6464270197 + - -1.3889351303 + - - -2.6631055714 + - -1.3182157441 + - -0.1114709738 + - - -1.9892534784 + - -0.6464888231 + - 1.3889713872 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index 5675fb4aff..948da79b6f 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.828454692517584 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9424323362 + - -0.6621077238 + - 0.1927458632 + - - -1.0034500871 + - 0.5203567205 + - -0.8190520312 + - - -0.0020631494 + - 1.3688708219 + - -0.04833433 + - - 1.0100526727 + - 0.5813446967 + - 0.7728762736 + - - 2.0254198898 + - -0.5803965817 + - -0.1887297588 + - - -2.5233544515 + - 0.2403675649 + - 0.9963372223 + - - -0.4851890708 + - -0.098752442 + - -1.552145468 + - - -1.6985634569 + - 1.1538927113 + - -1.3668368983 + - - -0.5413987271 + - 2.0413138158 + - 0.6267911494 + - - 0.5286641123 + - 1.9986508808 + - -0.7678558374 + - - 0.520906298 + - 0.0268995177 + - 1.5707924977 + - - 1.7202327696 + - 1.2648083017 + - 1.237519012 + - - 1.1236650511 + - -1.5705448961 + - -0.2417988216 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index b9eba14631..e4c721a4e0 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.265208874497056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2240773111 + - 0.6035235551 + - 0.0 + - - 0.0843739929 + - 1.2846291459 + - 0.0 + - - -1.134756873 + - 0.7583008034 + - 0.0 + - - -1.1548767359 + - -0.5693003055 + - 0.0 + - - -0.0893371461 + - -1.3616913879 + - 0.0 + - - 1.0705122623 + - -0.7153682024 + - 0.0 + - - 0.1555399291 + - 2.3669601555 + - 0.0 + - - -2.1273419952 + - -1.0491729327 + - 0.0 + - - 1.9718619067 + - -1.318481845 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index d1b63b091d..5ebcbbff22 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.6383462186486 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2485994331 + - -1.3150512 + - 0.2666537204 + - - -1.0040015723 + - -0.8633786914 + - -0.1809309337 + - - -1.2635302147 + - 0.4427302072 + - 0.2663014117 + - - -0.2454835293 + - 1.3008908516 + - -0.181359626 + - - 1.01481755 + - 0.8723765144 + - 0.2672815187 + - - 1.249552225 + - -0.4374874106 + - -0.1815502724 + - - -1.7628226323 + - -1.5163739585 + - 0.2379968079 + - - -1.0285298569 + - -0.8847312532 + - -1.2827851699 + - - -0.2506953898 + - 1.3319773342 + - -1.283290356 + - - -0.4313307438 + - 2.2850609477 + - 0.2367481653 + - - 1.279081178 + - -0.4474388959 + - -1.2834999637 + - - 2.194800557 + - -0.7690868443 + - 0.2359823025 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index 68f1a21070..b1f8720996 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.445151828652472 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4591304123 + - 0.5226391364 + - 0.2963988626 + - - -1.1995796895 + - 0.142489076 + - -0.9595164797 + - - -0.3556237156 + - -1.092352856 + - -0.6711656722 + - - 0.3558948179 + - -1.0874242444 + - 0.6787691515 + - - 1.1992323612 + - 0.1498042845 + - 0.9582924474 + - - 2.4593169116 + - 0.520526965 + - -0.2998696253 + - - -3.1353793412 + - -0.6303985039 + - 0.1928960174 + - - -1.6836083931 + - 0.0535869872 + - -1.9306429486 + - - -0.5750954003 + - 1.0362752677 + - -1.0026426389 + - - 0.3824158813 + - -1.178413669 + - -1.4726843977 + - - -0.9895949243 + - -1.9813644135 + - -0.7295520096 + - - 0.9904360982 + - -1.9756127401 + - 0.7432207713 + - - -0.3821511779 + - -1.1684391982 + - 1.4807728217 + - - 0.5744324071 + - 1.0437136255 + - 0.9946309258 + - - 1.6828659913 + - 0.0681194936 + - 1.9302598323 + - - 3.1331522255 + - -0.6332220323 + - -0.1890028535 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index 33aa508bf7..b47b986b7c 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.76619159959813 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7073836416 + - -1.141e-07 + - 0.0 + - - 1.3585328573 + - 7.864e-07 + - -5.0e-10 + - - 0.693618004 + - 1.2098355438 + - 0.0 + - - -0.6936184735 + - 1.2098343177 + - 0.0 + - - -1.3585328573 + - -7.864e-07 + - -5.0e-10 + - - -2.7073836416 + - 1.141e-07 + - -1.13e-08 + - - -0.693618004 + - -1.2098355438 + - 1.04e-08 + - - 0.6936184735 + - -1.2098343177 + - -1.56e-08 + - - 1.258230171 + - 2.1317280116 + - 0.0 + - - -1.2582355551 + - 2.1317237464 + - 0.0 + - - -1.258230171 + - -2.1317280116 + - 1.093e-07 + - - 1.2582355551 + - -2.1317237464 + - -5.6e-08 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index fb17f1de9d..5de3326b46 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -74.33750543168274 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0005439824 + - -1.3783441679 + - -0.2944760275 + - - -1.162825346 + - -0.7321381973 + - 0.1955186276 + - - -1.1633957143 + - 0.7312665207 + - -0.1955219038 + - - -0.0005398046 + - 1.3783441037 + - 0.2944763325 + - - 1.1628246091 + - 0.7321355841 + - -0.1955271671 + - - 1.1633951802 + - -0.7312638496 + - 0.1955302756 + - - -1.2038925754 + - -0.82063055 + - 1.2894626272 + - - -2.0201071899 + - -1.2501010872 + - -0.2340836522 + - - -1.2045619193 + - 0.8197731549 + - -1.2894644532 + - - -2.021069715 + - 1.2485590948 + - 0.2341106137 + - - 1.2038742263 + - 0.8206116502 + - -1.2894731812 + - - 2.0201120342 + - 1.2501061314 + - 0.2340544442 + - - 1.2045449693 + - -0.8197543405 + - 1.2894747829 + - - 2.0210743732 + - -1.2485638873 + - -0.2340826151 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index c465f63e5d..09a22ba670 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.88937963865289 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8537013448 + - -0.593952043 + - -0.0209635226 + - - 1.9189542042 + - 0.3319785403 + - 0.1298123458 + - - 0.5679244057 + - 0.296907408 + - -0.5154945708 + - - -0.5679186111 + - 0.296779891 + - 0.5155375152 + - - -1.9189432997 + - 0.3319871488 + - -0.129778644 + - - -2.8537172061 + - -0.5939334098 + - 0.0208859207 + - - 2.6906672973 + - -1.4583566274 + - -0.6549847704 + - - 3.8109981094 + - -0.520464469 + - 0.4782787245 + - - 2.1173558672 + - 1.1835325928 + - 0.7768020174 + - - 0.4514384699 + - 1.1715828297 + - -1.1647382821 + - - 0.4842466819 + - -0.5853928153 + - -1.1543339927 + - - -0.4842319996 + - -0.5856702078 + - 1.1541719927 + - - -0.4514495489 + - 1.1713016404 + - 1.1649915672 + - - -2.1173071572 + - 1.1836111178 + - -0.7766894958 + - - -3.8110145003 + - -0.520365389 + - -0.478343777 + - - -2.6907082457 + - -1.4583838848 + - 0.6548517508 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index e59a999112..ebc02ce65b 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.259161358828784 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4397533133 + - -1.0978320182 + - 0.0 + - - -1.1148169531 + - 0.0297167712 + - 0.0 + - - -0.3539534984 + - 1.157040823 + - 0.0 + - - 0.8685128049 + - 0.6786121599 + - 0.0 + - - 0.8355479464 + - -0.6625238803 + - 0.0 + - - -2.1920380752 + - 0.0441397364 + - 0.0 + - - 1.7823633936 + - 1.2497126925 + - 0.0 + - - 1.5946116273 + - -1.3206204866 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index 92362550cc..a0c831bf20 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.89141164087095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9956169394 + - 0.5142574748 + - 0.0 + - - -0.1016315652 + - 1.2224803196 + - 0.0 + - - -1.126030877 + - 0.3060016527 + - 0.0 + - - -0.6319901867 + - -0.9638363223 + - 0.0 + - - 0.734155148 + - -0.8187965524 + - 0.0 + - - 2.000167583 + - 0.9055337285 + - 0.0 + - - -2.1574945329 + - 0.6158838094 + - 0.0 + - - -1.109013518 + - -1.9275039595 + - 0.0 + - - 1.4131001341 + - -1.5582367802 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 7bef0a0ce1..a6b36cdddd 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.91661951932578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0016069693 + - 0.4081972343 + - 0.0 + - - -0.0816422995 + - 1.1958683991 + - 0.0 + - - -1.101098832 + - 0.3538269863 + - 0.0 + - - -0.6707622446 + - -0.9884605951 + - 0.0 + - - 0.6992158683 + - -0.9074206341 + - 0.0 + - - 1.9120220597 + - 0.8312887837 + - 0.0 + - - -2.1082559096 + - 0.7378142532 + - 0.0 + - - -1.271865117 + - -1.8803798759 + - 0.0 + - - 1.4642175285 + - -1.664857137 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index 9b4d46ac3e..1c6cde155b 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.90744274362529 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9287711369 + - -1.4942395679 + - 0.2558016816 + - - -0.7109011719 + - -0.1249098951 + - -0.3704911192 + - - -1.9073776867 + - 0.7888294161 + - -0.1397153458 + - - 0.7509675514 + - 0.7280001775 + - 0.2958229552 + - - 2.0632180987 + - -0.3694127922 + - -0.2700437836 + - - -0.0825897176 + - -2.1601934476 + - 0.0876234019 + - - -1.0802158234 + - -1.3983968305 + - 1.3324920885 + - - -1.8134961377 + - -1.9681446433 + - -0.1763495862 + - - -0.5472302496 + - -0.2363133661 + - -1.446266783 + - - -2.0620214364 + - 0.9539133995 + - 0.9287555465 + - - -1.765854614 + - 1.7577440759 + - -0.6184058935 + - - -2.8117487711 + - 0.3311735256 + - -0.5439543917 + - - 3.00725777 + - 0.1257944714 + - -0.0497984163 + - - 2.0459017279 + - -1.3274797842 + - 0.2461377046 + - - 1.9975078107 + - -0.5277032066 + - -1.3467095514 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index 639681714e..d8f76c772c 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.88092734113144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2224530623 + - 1.5456710431 + - 0.0138907662 + - - 0.2382603245 + - 0.4348706333 + - 0.3498961154 + - - 0.9560982391 + - -1.2089123174 + - 0.0051572616 + - - -1.1102218232 + - 0.6447946394 + - -0.3355777083 + - - -2.2018713113 + - -0.3133054968 + - 0.1169303045 + - - 2.1728647185 + - 1.3988718219 + - 0.5245250989 + - - 1.4158931698 + - 1.5705027301 + - -1.0611338331 + - - 0.8138864709 + - 2.516488013 + - 0.303896688 + - - 0.0808255493 + - 0.4082174928 + - 1.4326303215 + - - 1.1622238526 + - -0.9982707705 + - -1.3041251913 + - - -0.9656776154 + - 0.5696123511 + - -1.4184314836 + - - -1.4233719111 + - 1.6754690948 + - -0.1383694754 + - - -2.3742580167 + - -0.2256674187 + - 1.1921718929 + - - -1.9284845908 + - -1.3465354371 + - -0.095001779 + - - -3.1431949663 + - -0.0982757128 + - -0.3895152908 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index e4497a7e7d..cfe71a2847 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.943246542831915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0605499399 + - -0.000413202 + - -0.0001412601 + - - 0.5995798227 + - -7.35812e-05 + - 0.000235855 + - - -0.599487018 + - 0.0001634616 + - 0.0002688905 + - - -2.0604571048 + - 0.000414766 + - -4.93572e-05 + - - 2.4492817073 + - 0.8724297323 + - -0.5250208709 + - - 2.4488962821 + - -0.891092871 + - -0.4944741237 + - - 2.4498687697 + - 0.0171454873 + - 1.0180912409 + - - -2.448831239 + - 0.8634590315 + - -0.5411376435 + - - -2.4497362758 + - 0.0371897141 + - 1.0176862516 + - - -2.4492048582 + - -0.8991971642 + - -0.4776193124 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index e84c97400f..4c53919696 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -95,6 +95,50 @@ calculated_data: - C - C - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 129.6839578818955 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 7.02478e-05 + - -5.07986e-05 + - 3.1288164598 + - - -3.18827e-05 + - 0.0002384358 + - 1.978880043 + - - -7.98238e-05 + - 5.66784e-05 + - 0.5995775659 + - - -2.72344e-05 + - -0.0002993484 + - -0.5995775593 + - - 1.43442e-05 + - -0.0002619228 + - -1.978880106 + - - 3.65494e-05 + - 0.0002789332 + - -3.1288164114 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index e8890cda51..faf59c621a 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.79225378045595 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3365234769 + - 1.4435402519 + - -0.0081395669 + - - 0.2682219308 + - 0.4354279905 + - 0.359989703 + - - 0.8593313867 + - -1.2208644424 + - -0.0701061292 + - - -1.0603504674 + - 0.7043832928 + - -0.3248595064 + - - -2.1886726195 + - -0.2146396611 + - 0.1179594815 + - - 1.5067040233 + - 1.4411763208 + - -1.0854348651 + - - 2.2775612862 + - 1.2190388587 + - 0.4906018982 + - - 1.0136443269 + - 2.4432419334 + - 0.2901478274 + - - 0.1296495746 + - 0.4014501928 + - 1.4409521345 + - - -0.9131940791 + - 0.6378868556 + - -1.4062439048 + - - -1.3228258943 + - 1.7445591735 + - -0.1055483018 + - - -2.3464360902 + - -0.14739624 + - 1.196617492 + - - -3.1233332864 + - 0.0550277686 + - -0.3737968318 + - - -1.9647373605 + - -1.2525605876 + - -0.125191919 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 627796fceb..4418c1d31c 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.91556002034615 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3931879197 + - -0.2922947922 + - -0.0648765614 + - - 0.0961132939 + - 0.8998932685 + - 0.2855004229 + - - -1.2060553786 + - 0.4504296364 + - -0.3376342836 + - - -1.675512622 + - -0.7627515963 + - 0.2067937312 + - - 0.4218038532 + - 1.8549708923 + - -0.1198480221 + - - 0.0126794001 + - 0.9609828229 + - 1.3677684891 + - - -1.9679995483 + - 1.201890368 + - -0.1228543049 + - - -1.0899128365 + - 0.3837087032 + - -1.4246707734 + - - -0.9970120184 + - -1.4324659774 + - 0.0609594694 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index b27e578312..6c2d39a138 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -118,6 +118,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.927794556160229 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2307980489 + - -0.2710342808 + - 0.0082180719 + - - -0.0069165783 + - 0.5377157683 + - -0.0302433867 + - - -1.1898326705 + - -0.2547151827 + - -0.0431512893 + - - 1.2739129312 + - -1.2013498317 + - -0.5406935806 + - - 2.1316257687 + - 0.1122892573 + - 0.4642298953 + - - -0.0581845958 + - 1.131264479 + - -0.9514981032 + - - -0.0236508407 + - 1.2539208544 + - 0.8000437194 + - - -1.1483307231 + - -0.8584922225 + - 0.7052802718 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index 5126ed5e0d..9891395e2e 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.91852150976964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6199450506 + - -1.4397367308 + - -0.1019131657 + - - -0.4189085103 + - 0.00902891 + - 0.3187984149 + - - 0.690424339 + - 0.6053674279 + - -0.3411108541 + - - 1.9418543593 + - 0.1174362985 + - 0.0805308607 + - - -1.6253310986 + - 0.8625619177 + - -0.0145458123 + - - -0.7699152097 + - -1.4946623752 + - -1.1819508428 + - - 0.2329447391 + - -2.0646107867 + - 0.1624272388 + - - -1.4995961507 + - -1.8555780741 + - 0.3915059735 + - - -0.2348565805 + - 0.0461544535 + - 1.4032067535 + - - 2.0380011785 + - 0.1617847776 + - 1.1726590288 + - - 2.7026902173 + - 0.7551401501 + - -0.3651491477 + - - 2.119202679 + - -0.9130529852 + - -0.2435350002 + - - -2.5137563586 + - 0.4857657051 + - 0.4932807979 + - - -1.8067484995 + - 0.8453163593 + - -1.090628477 + - - -1.4573789253 + - 1.8950609808 + - 0.2898487223 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index c7cb899576..c9258230f1 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.086735263101577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9691475225 + - -1.3458686693 + - 0.0794106004 + - - 1.439129744 + - -0.0548183669 + - -0.5328252535 + - - 0.5626282959 + - 0.7728808852 + - 0.4065877202 + - - 0.1245670731 + - 2.0694932947 + - -0.2641190751 + - - -0.6347634552 + - -0.008930556 + - 0.9534431576 + - - -1.8043925656 + - -0.6403788446 + - -0.2908688 + - - 1.1665889891 + - -2.0505989588 + - 0.3068439166 + - - 2.5058190316 + - -1.1473869462 + - 1.0101388173 + - - 2.6583209314 + - -1.8481102659 + - -0.5999493129 + - - 0.8715355451 + - -0.2750512387 + - -1.4421736745 + - - 2.2800486722 + - 0.5693397623 + - -0.8470315001 + - - 1.1699162536 + - 1.0279245145 + - 1.2851102042 + - - -0.4468070234 + - 2.6981626739 + - 0.4217284911 + - - -0.5039918403 + - 1.8594057807 + - -1.1312224006 + - - 0.9897269648 + - 2.6410530315 + - -0.6038014842 + - - -1.2401329078 + - 0.643285245 + - 1.5847932602 + - - -0.3133841315 + - -0.8408243321 + - 1.5776643924 + - - -1.0316145163 + - -1.6276772786 + - -0.763182806 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index b61d6b4099..767ae41042 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.585647868318787 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7182076514 + - -0.7826320562 + - 0.0030555215 + - - -0.4581076369 + - 0.003034241 + - -0.3439242103 + - - -0.586181966 + - 1.4536212892 + - 0.1067436123 + - - 0.7662501857 + - -0.6781659944 + - 0.2755507891 + - - 2.0719508222 + - -0.1190638382 + - -0.0524527376 + - - -1.6483443624 + - -1.8180042039 + - -0.3361100814 + - - -2.6027070946 + - -0.3366930289 + - -0.4543650774 + - - -1.8753709199 + - -0.7955803521 + - 1.0852724233 + - - -0.3280547242 + - -0.0118319638 + - -1.4335736397 + - - -1.4604783116 + - 1.9285278414 + - -0.3413531754 + - - -0.6993523555 + - 1.5063587479 + - 1.1937712875 + - - 0.2863559611 + - 2.0468160367 + - -0.1712885525 + - - 0.7705367943 + - -1.731121969 + - -0.019614884 + - - 0.6599394759 + - -0.6667347447 + - 1.365642183 + - - 2.1600110913 + - 0.8305309968 + - 0.2860356676 + - - 2.2112911019 + - -0.0939653713 + - -1.0558012632 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index 37a544cfdc..90786ab414 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.59450491785918 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9929138493 + - -1.4548237663 + - -0.0958685222 + - - -0.8761661316 + - 0.000994836 + - 0.3385484375 + - - -2.1599707657 + - 0.7629338179 + - 0.018104124 + - - 0.3047480847 + - 0.7023902156 + - -0.3284955691 + - - 1.949786357 + - 0.0721390689 + - 0.1151550106 + - - -1.8651989854 + - -1.9254242123 + - 0.3599669536 + - - -1.1074282338 + - -1.5228293597 + - -1.182042697 + - - -0.1159744416 + - -2.0342045267 + - 0.1933650777 + - - -0.7095194122 + - 0.0290352487 + - 1.4200027689 + - - -3.0188322608 + - 0.3037957803 + - 0.5096551259 + - - -2.1001248079 + - 1.802829006 + - 0.3447103538 + - - -2.3521992999 + - 0.7590645238 + - -1.0583071429 + - - 0.3305590856 + - 1.7519162496 + - -0.0293298736 + - - 0.1958444558 + - 0.6836302259 + - -1.4148273082 + - - 1.8921081596 + - -1.0710086568 + - -0.579404249 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index fbcc397d3b..cd98ab7752 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.80049149224328 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.6941336447 + - 0.797575427 + - 0.0080754067 + - - -0.4470257918 + - -0.0063050396 + - -0.343029896 + - - -0.5680555888 + - -1.4502511882 + - 0.1299500579 + - - 0.7786853063 + - 0.6625488751 + - 0.2522875547 + - - 1.940333159 + - -0.03839344 + - -0.1772128893 + - - -1.6271327469 + - 1.825272966 + - -0.3542528783 + - - -2.5836955973 + - 0.3439314314 + - -0.4305622099 + - - -1.8405888868 + - 0.8305132459 + - 1.0912673595 + - - -0.3172757001 + - -0.0030541688 + - -1.430440985 + - - 0.3269986208 + - -2.0198688478 + - -0.1146630634 + - - -0.7073973026 + - -1.4844461611 + - 1.2146030293 + - - -1.4269090462 + - -1.939812786 + - -0.332200616 + - - 0.7014029919 + - 0.6483150456 + - 1.3481523935 + - - 0.8205659371 + - 1.7094894206 + - -0.0708849841 + - - 2.7145447718 + - 0.3753989283 + - 0.2129863293 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 3df4d98756..64fa5f9c8d 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.198036951285783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4562602619 + - -1.5174325929 + - -0.1897890643 + - - -0.4299800972 + - -0.0064432303 + - 0.0282023161 + - - -0.4944381473 + - 0.2375906685 + - 1.4712030964 + - - -1.6476887476 + - 0.6346411254 + - -0.6238678891 + - - 0.8420651001 + - 0.5902169723 + - -0.598263686 + - - 2.0489022166 + - 0.045597127 + - 0.0228297616 + - - -1.3858134846 + - -1.9311960965 + - 0.2003975255 + - - 0.3670418276 + - -2.0001550538 + - 0.3400827729 + - - -0.3795138127 + - -1.7631395587 + - -1.2518820127 + - - 0.4039577994 + - -0.006508038 + - 1.8779405751 + - - -0.6302586008 + - 1.2280543898 + - 1.6473808623 + - - -1.6381166211 + - 1.7192601188 + - -0.4844612681 + - - -2.5609915599 + - 0.2416110439 + - -0.1767430547 + - - -1.6693947211 + - 0.4328828808 + - -1.6963172439 + - - 0.810159399 + - 0.4398758392 + - -1.6863286331 + - - 0.8305898712 + - 1.6690624134 + - -0.4211690971 + - - 2.2770754355 + - -0.8631315525 + - -0.3598429562 + - - 2.8452000217 + - 0.6451753982 + - -0.1449775361 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index e04617e1ec..e75d717935 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.144465841793064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7983809694 + - 0.9199675661 + - 1.2665944247 + - - 0.6613293385 + - 0.0812181921 + - 5.51396e-05 + - - -0.913594012 + - -0.8581107708 + - 0.0008322714 + - - -2.1581816728 + - 0.4448817902 + - 0.0002726609 + - - 1.7438102737 + - -0.9964442498 + - -0.0285363247 + - - 0.7738602922 + - 0.9619425947 + - -1.2399589295 + - - 1.7718859018 + - 1.4176371549 + - 1.2768207029 + - - 0.0336440247 + - 1.6957924475 + - 1.3198071587 + - - 0.7189973897 + - 0.2947633601 + - 2.1561251231 + - - -3.122459305 + - -0.0610077712 + - 0.0146563861 + - - -2.1064126166 + - 1.0574738367 + - -0.8980209376 + - - -2.089690903 + - 1.0744561384 + - 0.8857443781 + - - 2.7292456912 + - -0.5253068778 + - -0.0240777754 + - - 1.6718559931 + - -1.6480293081 + - 0.8437021821 + - - 1.6614933712 + - -1.6113393389 + - -0.9260042062 + - - 0.0166577754 + - 1.7468669503 + - -1.2458257257 + - - 1.7520955062 + - 1.4499134949 + - -1.2583290914 + - - 0.6649961574 + - 0.3691568859 + - -2.1484763628 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index 88ed562548..93ee43fda7 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.918340464766032 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1191432027 + - -0.8422938759 + - -1.4499261637 + - - -0.2419547842 + - -0.3886815167 + - 0.0034073363 + - - -0.9361973358 + - 1.3124523532 + - -0.0714955813 + - - -1.2089554199 + - -1.3013370384 + - 0.7506665169 + - - 1.1186042806 + - -0.3992688518 + - 0.714306424 + - - 2.2337266164 + - 0.3875486341 + - 0.0400586524 + - - 0.4848251055 + - -0.1536306476 + - -2.0403684206 + - - 0.3524863736 + - -1.8272612837 + - -1.485973996 + - - -1.1031160201 + - -0.916163266 + - -1.9144765362 + - - -1.0705889698 + - 1.4799166319 + - 1.2525034647 + - - -0.8346110974 + - -2.3288400076 + - 0.739282655 + - - -2.1956998472 + - -1.2843153672 + - 0.2884743337 + - - -1.3130683388 + - -0.9921069152 + - 1.7924621856 + - - 1.4219092665 + - -1.4482036813 + - 0.8118592321 + - - 0.9707856165 + - -0.0287355553 + - 1.7330766627 + - - 1.9379396481 + - 1.4240137348 + - -0.1239143053 + - - 2.5061587224 + - -0.045037399 + - -0.9233522 + - - 3.1284719723 + - 0.3853219967 + - 0.6632796296 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index fb325d3278..422f0ad59b 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.63237296518273 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2520048351 + - -0.8020963904 + - 0.3354482096 + - - -7.30425e-05 + - -0.0050402104 + - -0.016344613 + - - 0.0010145481 + - 0.1954161128 + - -1.4722800647 + - - 0.0038283343 + - 1.3203124476 + - 0.7520588071 + - - 1.246824533 + - -0.8095856312 + - 0.3361647818 + - - -1.2601521894 + - -1.7489389709 + - -0.2047465655 + - - -2.1527013687 + - -0.2459268801 + - 0.0634354439 + - - -1.2941939211 + - -1.0058248133 + - 1.4067499148 + - - -0.8111738434 + - 0.7353434196 + - -1.7519698606 + - - 0.817248107 + - 0.7293878138 + - -1.7515843116 + - - -0.878300506 + - 1.9132562416 + - 0.4994309222 + - - 0.8904998625 + - 1.9069631484 + - 0.5007153366 + - - 0.0025122532 + - 1.1550050349 + - 1.831913445 + - - 1.2501691073 + - -1.7558269973 + - -0.2051072028 + - - 2.1509445279 + - -0.2581704638 + - 0.0658727632 + - - 1.2865961963 + - -1.0147216173 + - 1.407287454 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index 1e360958b1..c27ff8c64b 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.5349213848366 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8362638333 + - 0.7223625518 + - 1.2525413765 + - - 0.343287334 + - 0.0056979685 + - 1.44078e-05 + - - -1.4923300309 + - -0.076134733 + - -7.4841e-05 + - - 0.8366260183 + - 0.7180108302 + - -1.2548613451 + - - 0.8125069609 + - -1.4474174006 + - 0.002543515 + - - 0.4878165128 + - 1.7563475639 + - 1.2747351014 + - - 0.4789141289 + - 0.2225434032 + - 2.1525864754 + - - 1.9297301263 + - 0.7334079458 + - 1.2693610035 + - - -1.705956077 + - 1.2478201056 + - -0.0009285692 + - - 0.4796078259 + - 0.2149858937 + - -2.1532488869 + - - 0.4881022189 + - 1.751871847 + - -1.2808560654 + - - 1.9300985425 + - 0.7290378056 + - -1.2713604882 + - - 0.4564137637 + - -1.9744340035 + - 0.8888328505 + - - 1.9042671768 + - -1.4777846745 + - 0.0024342876 + - - 0.4561813965 + - -1.9775638583 + - -0.8817859773 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index a497d1bb19..30add541e0 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 73.64906891869457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9978189461 + - 0.0369591817 + - 9.25639e-05 + - - 0.5502847351 + - 0.0167283144 + - -0.0001580661 + - - -0.1908855697 + - 1.1072143724 + - -6.22259e-05 + - - -1.4081022837 + - 0.5940177201 + - 6.76167e-05 + - - -1.3989733686 + - -0.7515824887 + - 7.02322e-05 + - - -0.14279949 + - -1.0986353732 + - -5.88988e-05 + - - 2.3537250106 + - 0.5490554337 + - 0.8905634866 + - - 2.3537848247 + - 0.5537465425 + - -0.8876130057 + - - 2.3341544152 + - -0.9948555685 + - -0.0025694357 + - - -2.3033483729 + - 1.1901184071 + - 0.0001205804 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index e678fd77fa..0512a8490f 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.12925895578074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3948618967 + - -1.1751977462 + - 0.3377767692 + - - 0.6113668285 + - 0.1293470746 + - 0.4546159602 + - - 1.3008670682 + - 1.2577343089 + - -0.3118595761 + - - -0.7840974412 + - -0.0702016362 + - -0.119144689 + - - -1.8192751912 + - 0.2372895606 + - 0.7089791666 + - - -0.9638248771 + - -0.4734225865 + - -1.2513616665 + - - 0.9215438613 + - -1.9792459135 + - 0.902936199 + - - 1.4451394282 + - -1.4798793416 + - -0.7073991953 + - - 2.4101598883 + - -1.0425396557 + - 0.7139796427 + - - 0.5301112362 + - 0.4095397049 + - 1.5094061 + - - 0.7520663539 + - 2.196866384 + - -0.2255627096 + - - 1.3661963741 + - 0.9969795044 + - -1.3683885032 + - - 2.3099382171 + - 1.414674927 + - 0.0715507707 + - - -1.6713196675 + - 0.6044728776 + - 1.6299433106 + - - -2.7563004496 + - 0.1553932738 + - 0.3532427654 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index 892990afe3..591a069b30 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.311441373825932 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2659752742 + - 0.1058956058 + - -3.49934e-05 + - - 0.7741224913 + - 0.2177272134 + - 1.18059e-05 + - - -0.2311525092 + - -1.1792151366 + - 2.87572e-05 + - - -1.6638539062 + - -0.2394700596 + - -5.56475e-05 + - - -1.3840053912 + - 1.0892343578 + - -9.7714e-06 + - - 0.0168245923 + - 1.3488859845 + - 3.69736e-05 + - - 2.7075381449 + - 1.101727832 + - 0.0003842442 + - - 2.630023326 + - -0.4240622933 + - -0.881268297 + - - 2.6300510593 + - -0.4248266707 + - 0.8807262663 + - - -2.6298166941 + - -0.7170987379 + - -7.6939e-05 + - - -2.1429371341 + - 1.8579446912 + - -2.8535e-06 + - - 0.449203082 + - 2.3401187529 + - 8.72605e-05 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index 77241d8bcb..6784bd463a 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.878293133353836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0843491717 + - 1.2620484493 + - -0.1116821227 + - - 0.4014112844 + - 8.7893e-06 + - 0.3946977078 + - - 1.0842537545 + - -1.2620989177 + - -0.1116456629 + - - -1.3842730594 + - 4.25238e-05 + - 0.0172421929 + - - 0.5958761571 + - 2.1565089902 + - 0.2715261607 + - - 1.0527377339 + - 1.2994221191 + - -1.2030419471 + - - 2.1330555112 + - 1.2759108617 + - 0.1945698713 + - - 0.4146222042 + - 2.54441e-05 + - 1.4876123389 + - - 0.5956930136 + - -2.1565171626 + - 0.2715441308 + - - 1.0526763041 + - -1.2994731053 + - -1.2030073378 + - - 2.1329475329 + - -1.2760686152 + - 0.194638514 + - - -1.2493247708 + - -0.0002388383 + - -1.3179363509 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index f8bab84508..85bb67b555 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.28910512758527 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1784425048 + - -0.7940166341 + - 0.1028340493 + - - 0.0016680241 + - 0.0405565916 + - -0.3656915963 + - - -0.0654932393 + - 1.365435173 + - 0.1634093834 + - - 1.3263496925 + - -0.5342842445 + - 0.0894895087 + - - -1.1818822139 + - -0.8575372053 + - 1.1924246152 + - - -2.1241918279 + - -0.3524750438 + - -0.2196470261 + - - -1.1252437792 + - -1.8041929718 + - -0.3066127174 + - - -0.0066049379 + - 0.0905252388 + - -1.4624847684 + - - -0.9070651659 + - 1.7557482753 + - -0.0913857694 + - - 1.4701533179 + - -1.5360667247 + - -0.3168611399 + - - 1.3522740064 + - -0.5914275951 + - 1.1791478662 + - - 2.1490552441 + - 0.0984103646 + - -0.2416478976 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index aa2dd15c1f..b066a181cf 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.67539446710974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.253817191 + - -4.9532e-06 + - -3.73521e-05 + - - -0.1156175547 + - 2.95326e-05 + - -8.74248e-05 + - - -1.3324832515 + - 6.15559e-05 + - -0.0001342557 + - - 1.8028762972 + - 0.9298563913 + - -2.07304e-05 + - - 1.8028305968 + - -0.9298933411 + - -2.08201e-05 + - - -2.3952063751 + - 9.09833e-05 + - -0.0001810534 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynylidyne.yml b/input/reference_sets/main/2-Propynylidyne.yml index de9b5718ae..f0c63a39ef 100644 --- a/input/reference_sets/main/2-Propynylidyne.yml +++ b/input/reference_sets/main/2-Propynylidyne.yml @@ -74,6 +74,40 @@ calculated_data: - C - C - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 172.7230061467189 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1447465854 + - -0.0010524717 + - 0.0 + - - -0.09083695 + - 0.0001698443 + - 0.0 + - - -1.4221981351 + - 0.0002010303 + - 0.0 + - - 2.2097309984 + - 0.0040895832 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + symbols: + - C + - C + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index 5fc514f2c2..5788cc4fc0 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.111561769229997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.8037669211 + - -1.5176975877 + - 0.2245786874 + - - -0.794839241 + - -0.0054230105 + - 0.0109333768 + - - -0.8687830345 + - 0.7100482417 + - 1.3584915527 + - - -2.0019100301 + - 0.3918992922 + - -0.8429760706 + - - 0.4602709301 + - 0.4246691491 + - -0.7622417099 + - - 2.0683448379 + - 0.0798647591 + - 0.0122764108 + - - -1.7380507955 + - -1.8282450825 + - 0.6964819934 + - - 0.0160924792 + - -1.8297390937 + - 0.8730870412 + - - -0.7151027091 + - -2.0502175687 + - -0.7262008338 + - - -0.8906296848 + - 1.7945095436 + - 1.2234567884 + - - -1.7756103915 + - 0.4196334478 + - 1.8929357896 + - - -0.0102744512 + - 0.4620970345 + - 1.9834171242 + - - -2.0162263872 + - 1.4690115064 + - -1.0257116595 + - - -2.9325964678 + - 0.1240426101 + - -0.3389665311 + - - -1.9844315761 + - -0.1162599299 + - -1.8099573856 + - - 0.4498487091 + - 1.5087286386 + - -0.8955593419 + - - 0.4559597231 + - -0.0181046221 + - -1.7591782915 + - - 2.1016739253 + - -1.2342691387 + - -0.2429422852 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index 6007a5cf24..11a75908d5 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -76.66166350604729 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8877590555 + - -0.55594052 + - 0.0003534396 + - - 0.6916983235 + - 0.3459358288 + - -0.0002410681 + - - 0.7445629762 + - 1.5503361426 + - -0.0004085203 + - - -0.691716373 + - -0.3459845781 + - -0.0002404806 + - - -0.744632296 + - -1.5503804776 + - -0.0004083902 + - - -1.8877020725 + - 0.5559937555 + - 0.0003533599 + - - 1.8550089119 + - -1.2130968872 + - -0.869513464 + - - 2.7943282167 + - 0.0423757316 + - -0.0035359883 + - - 1.8586302572 + - -1.2061531495 + - 0.8756420016 + - - -2.7943701821 + - -0.0421688111 + - -0.0035540801 + - - -1.8584595529 + - 1.2062032633 + - 0.87564082 + - - -1.8548166931 + - 1.213167615 + - -0.8694955097 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 200048c1d6..755e133ee5 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.45230772534124 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0568205109 + - -1.2528095818 + - 0.2171993457 + - - -1.3718196544 + - -0.5784634133 + - -0.1803266935 + - - -1.1710485413 + - 0.8956831736 + - 0.0597570361 + - - 0.10011828 + - 1.2746939704 + - 0.0850023375 + - - 1.2643386671 + - -0.0330477608 + - -0.0920664683 + - - 0.1488108319 + - -2.1585562593 + - -0.3479729203 + - - -0.0517266369 + - -1.4891833523 + - 1.2817544923 + - - -2.205874755 + - -0.9906148669 + - 0.3889685126 + - - -1.5880643269 + - -0.7464735525 + - -1.2419085134 + - - -1.9970811672 + - 1.5902807382 + - 0.1280112584 + - - 0.4619399398 + - 2.2886865724 + - 0.1744185082 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index 530db1b7f6..49d8b5b1a7 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -249,6 +249,120 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.71613943249158 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9727823989 + - -1.1824995118 + - 0.8500237306 + - - -0.7000435535 + - -0.3216315034 + - -0.3819567139 + - - -1.8024936072 + - 0.7213527045 + - -0.5478562049 + - - 0.7000386451 + - 0.321630151 + - -0.3819522096 + - - 1.8024962439 + - -0.7213447037 + - -0.5478574565 + - - 0.9727769215 + - 1.1824906603 + - 0.8500327413 + - - -1.9294876521 + - -1.6979644867 + - 0.7484922497 + - - -0.2045931742 + - -1.9415279356 + - 1.0025886191 + - - -1.0270749784 + - -0.57026352 + - 1.7527901077 + - - -0.7342496397 + - -0.9776686456 + - -1.2598590591 + - - -1.8624353843 + - 1.3776402134 + - 0.3229814113 + - - -2.7763145899 + - 0.2412985629 + - -0.6607151702 + - - -1.6304272221 + - 1.3448701215 + - -1.4275889071 + - - 0.7342587296 + - 0.9776736797 + - -1.2598504601 + - - 1.8625582632 + - -1.3775531717 + - 0.3230313438 + - - 2.7762862778 + - -0.2412617748 + - -0.6608590108 + - - 1.6303696292 + - -1.3449457022 + - -1.4275191852 + - - 1.026571932 + - 0.5703128861 + - 1.7528686709 + - - 0.2048605549 + - 1.9418515707 + - 1.0023176866 + - - 1.9297237482 + - 1.6975514215 + - 0.7487183809 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index ebbdada577..72136687ee 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.875276013977473 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0047010314 + - -1.3418112046 + - 0.0001442265 + - - -1.2401763169 + - -1.32439e-05 + - -9.92132e-05 + - - -0.0047446278 + - 1.3418036641 + - 0.0001434279 + - - 1.3305490477 + - 0.6611614652 + - -8.48166e-05 + - - 1.3305737832 + - -0.6611299231 + - -8.73579e-05 + - - -0.1354855074 + - -1.9706510103 + - -0.881881141 + - - -0.1353250184 + - -1.9702467941 + - 0.8824883659 + - - -0.1353731305 + - 1.9702435515 + - 0.88248441 + - - -0.1355276443 + - 1.9706418077 + - -0.8818840662 + - - 2.2372070266 + - 1.2535766884 + - -0.0001546572 + - - 2.237262314 + - -1.2534963498 + - -0.0001583798 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 30f2619128..7d855a4707 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.276988988258925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4277244663 + - 1.1681458595 + - 0.1745413703 + - - 0.9746703922 + - 0.9922182538 + - -0.236153102 + - - 0.6094568786 + - -0.7699455117 + - -0.3909789185 + - - 0.7293765471 + - -1.34999496 + - 0.9744003048 + - - -1.1753181018 + - -0.6175067996 + - -0.737075903 + - - -1.9346399612 + - 0.0003702246 + - 0.3879982126 + - - -2.6902136551 + - 1.0815673582 + - 0.2645919592 + - - 2.6575959055 + - 2.2252213229 + - 0.3071369507 + - - 3.1053165375 + - 0.7645283055 + - -0.5790942747 + - - 2.6175101452 + - 0.6542659879 + - 1.116231811 + - - 0.7629802422 + - 1.4460634038 + - -1.2076509787 + - - 0.2904344971 + - 1.4038144462 + - 0.5064937976 + - - -1.4894903272 + - -1.649872559 + - -0.9055901717 + - - -1.283201037 + - -0.0641373841 + - -1.6723222269 + - - -1.8275410777 + - -0.4896600363 + - 1.3494770229 + - - -2.8065911571 + - 1.587921578 + - -0.6873693228 + - - -3.2266750063 + - 1.4921734238 + - 1.1097324281 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index 1d295bd1f5..3cf97e1b27 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.20960789149761 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3920132479 + - -1.4192561459 + - -0.3145925176 + - - -1.1508506062 + - -0.0390088865 + - 0.2901354896 + - - -2.475965002 + - 0.6744270804 + - 0.5394257818 + - - -0.254590644 + - 0.8281746983 + - -0.5930087547 + - - 1.110325728 + - 0.2399324522 + - -0.9268166242 + - - 2.1955960765 + - -0.0477390764 + - 0.5040772864 + - - -2.0730888191 + - -2.0011338377 + - 0.3084520503 + - - -0.4702611924 + - -1.9948330089 + - -0.4175200539 + - - -1.8431224667 + - -1.3307218689 + - -1.3072025126 + - - -0.6495459983 + - -0.1653587638 + - 1.2553873587 + - - -3.1147827642 + - 0.0981936209 + - 1.2105590673 + - - -3.0192090529 + - 0.8147622191 + - -0.3991820731 + - - -2.3183986507 + - 1.6582646806 + - 0.9850168654 + - - -0.7778875339 + - 1.0197266279 + - -1.5382375883 + - - -0.1109715266 + - 1.7976570824 + - -0.1083150082 + - - 1.0237990526 + - -0.6851377835 + - -1.4947354804 + - - 1.6716596222 + - 0.9376916806 + - -1.5487702075 + - - 1.5308347382 + - -1.0909006171 + - 1.0184507495 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index 19b08f2e6d..21fb967e9e 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.675793928691686 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1670815726 + - 1.605319648 + - 0.4194248105 + - - 0.4406924887 + - 0.2783374522 + - 0.590888089 + - - 1.3241965535 + - -1.0672915705 + - -0.2754322726 + - - -1.057620424 + - 0.3605527568 + - 0.256439036 + - - -1.3345907145 + - 0.6442457483 + - -1.216194055 + - - -1.8036239898 + - -0.8886032944 + - 0.7108933721 + - - 1.2070139109 + - 1.9030479754 + - -0.6295224445 + - - 0.6522861227 + - 2.393721708 + - 0.9737971393 + - - 2.1910189618 + - 1.535301588 + - 0.7836003557 + - - 0.5225739622 + - -0.0256260749 + - 1.6385199432 + - - 1.4333713194 + - -0.4472413669 + - -1.4590611925 + - - -1.4336409572 + - 1.2098343637 + - 0.8406148315 + - - -1.014326939 + - -0.1955966208 + - -1.8362199805 + - - -2.4045746809 + - 0.783218616 + - -1.3781561264 + - - -0.8287501438 + - 1.5445680012 + - -1.5678521472 + - - -2.8765081451 + - -0.7788746975 + - 0.5443578189 + - - -1.6452291973 + - -1.0821125549 + - 1.7741565996 + - - -1.462012668 + - -1.7626896735 + - 0.153974049 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index e8aa840ed9..bc238ae5b4 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.12559635619438 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9413788724 + - -0.5153730706 + - 0.443306577 + - - 0.7441852979 + - 0.2598427145 + - -0.0508825674 + - - -0.6218713057 + - -0.2320774937 + - 0.4037134263 + - - -1.0671903005 + - -1.3493557243 + - -0.5485505045 + - - -1.6399009892 + - 0.8980670058 + - 0.4384608947 + - - 0.8650623765 + - 1.2156317057 + - -0.7797821074 + - - 2.8233686289 + - -0.255591429 + - -0.1362694812 + - - 1.761331437 + - -1.5905451892 + - 0.4041936842 + - - 2.1121306205 + - -0.2562368575 + - 1.4914856959 + - - -0.5029854823 + - -0.6614241321 + - 1.4041001811 + - - -0.3471402151 + - -2.1678493629 + - -0.5907920121 + - - -2.0235813301 + - -1.7606448126 + - -0.2243064328 + - - -1.191578757 + - -0.9514752077 + - -1.5571405382 + - - -1.7472346045 + - 1.3399214179 + - -0.5517492569 + - - -1.3324616117 + - 1.6900120492 + - 1.1217377187 + - - -2.6119571478 + - 0.5221592882 + - 0.7607103431 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index bd8c23993e..54f57a0812 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.445092827879112 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.572589757 + - -0.0278115847 + - 0.0002443998 + - - 1.2625202469 + - 0.7438873991 + - -0.0003706331 + - - -1.0149e-06 + - -0.0812326219 + - -5.85692e-05 + - - -1.2625193889 + - 0.7438901089 + - 0.000269006 + - - -2.5725883692 + - -0.0278105397 + - -6.07279e-05 + - - -2.4764e-06 + - -1.4089927916 + - -6.36812e-05 + - - 2.6591208267 + - -0.6643191305 + - -0.8815379026 + - - 3.4192086315 + - 0.6590181659 + - 5.1806e-05 + - - 2.6587592884 + - -0.6634249708 + - 0.882709491 + - - 1.2291196825 + - 1.4108083302 + - 0.8684433691 + - - 1.2293289793 + - 1.4097794525 + - -0.8699854997 + - - -1.229222946 + - 1.4106833711 + - -0.8686477161 + - - -1.2292200429 + - 1.4099083505 + - 0.8697821467 + - - -2.6589383827 + - -0.6634785772 + - -0.8824680445 + - - -2.658936065 + - -0.6642644105 + - 0.8817787394 + - - -3.4192094519 + - 0.6590164077 + - 0.0002614109 + - - 0.9199554064 + - -1.9776512477 + - -0.0002414542 + - - -0.9199584532 + - -1.9776555615 + - 9.48878e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 1a824f89b3..c2fb0e5fbc 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.255257563532393 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1225843544 + - 0.0257209877 + - 3.22163e-05 + - - 0.6318236957 + - 0.0252371512 + - -6.83459e-05 + - - -0.025793687 + - -1.0992797029 + - -5.2628e-05 + - - -1.3699015445 + - -0.7631426368 + - 3.54649e-05 + - - -1.4769771835 + - 0.5685109247 + - 3.35636e-05 + - - -0.2567671654 + - 1.1414225355 + - -2.61737e-05 + - - 2.5070682515 + - 0.5422971978 + - -0.8797030674 + - - 2.5069067462 + - 0.5382255936 + - 0.8822315601 + - - 2.4933119385 + - -0.9968238464 + - -0.0022403292 + - - -2.4795866959 + - 0.9622602712 + - 5.10874e-05 + - - -0.0119142821 + - 2.1887902045 + - -8.21369e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index f061562580..174fa52b67 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.168716058568876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4642792909 + - -0.1941909343 + - -2.8924e-06 + - - 0.9743703277 + - -0.0273650237 + - 4.4199e-06 + - - 0.0762778018 + - -1.0510972077 + - 3.5063e-06 + - - -1.5434111741 + - -0.4960050803 + - -1.733e-06 + - - -1.0381082848 + - 1.1368424776 + - -1.0772e-06 + - - 0.3169602164 + - 1.2404036539 + - 1.9652e-06 + - - 2.742269533 + - -1.2473885989 + - 0.0001246731 + - - 2.9108844404 + - 0.2729329389 + - 0.8794691644 + - - 2.9108505372 + - 0.2727082289 + - -0.8796123722 + - - 0.2902753063 + - -2.1083888822 + - 6.5799e-06 + - - -1.7646338305 + - 1.9329101167 + - -6.992e-07 + - - 0.842256687 + - 2.1857496868 + - 4.8522e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index 48cecd6719..6b7205c088 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.459455250989887 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.4821267307 + - -1.2284112614 + - 0.3002418216 + - - -0.8824227983 + - -1.0091642509 + - -0.3262932009 + - - -1.4343243668 + - 0.3416543397 + - 0.1236054601 + - - -0.3385546941 + - 1.3691165243 + - 0.0657564125 + - - 0.9387543321 + - 1.0332584183 + - -0.082310268 + - - 1.4206582604 + - -0.2383377093 + - -0.1200065628 + - - 0.4050028476 + - -1.1871985697 + - 1.3931753245 + - - 0.9164619334 + - -2.1847664199 + - 0.0157112022 + - - -0.7739513207 + - -1.0261252221 + - -1.4135529773 + - - -1.5486377905 + - -1.8273330052 + - -0.0479567433 + - - -2.2642513145 + - 0.6456510214 + - -0.51811385 + - - -1.8423806368 + - 0.2670181997 + - 1.1367119163 + - - -0.5842816926 + - 2.4218454489 + - 0.1025826554 + - - 1.7332966688 + - 1.7588876011 + - -0.1945063765 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index c9d2437e1f..a920b9a768 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.675733498447464 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2122937382 + - -0.1862646856 + - 0.0 + - - 1.0463832848 + - -0.0056896068 + - 0.0 + - - 0.053619757 + - 1.1502014112 + - 0.0 + - - 0.0417392733 + - -0.9643401547 + - 0.0 + - - -0.9524754296 + - 0.0317174201 + - 0.0 + - - -2.2519301479 + - -0.1554716414 + - 0.0 + - - 0.0897159318 + - 1.7686373948 + - -0.894022622 + - - 0.0897159318 + - 1.7686373948 + - 0.894022622 + - - -2.9164437683 + - 0.6950545638 + - 0.0 + - - -2.6688376616 + - -1.152034722 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index 8843e9939e..8ecf2f0304 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.017425650950713 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4307435062 + - -0.1665889805 + - -2.56236e-05 + - - 0.9427207919 + - -0.0375787237 + - 4.40876e-05 + - - 0.04576767 + - -1.0592281087 + - 3.43547e-05 + - - -1.5520865395 + - -0.4463548212 + - -1.86722e-05 + - - -0.9117529681 + - 1.1442646193 + - -4.8115e-06 + - - 0.3804143231 + - 1.2194599789 + - 2.26708e-05 + - - 2.7353163414 + - -1.2118953621 + - 0.00098856 + - - 2.8529605897 + - 0.3223970841 + - 0.8783540185 + - - 2.8527444222 + - 0.3205812427 + - -0.8795290339 + - - 0.2469934116 + - -2.11762323 + - 4.57306e-05 + - - -1.5624043943 + - 2.0067847127 + - -7.2588e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 9df50a8f2a..4f563a1ff2 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -128,6 +128,65 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.57235750210045 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.2226913741 + - -0.1508237563 + - 0.0 + - - 2.0796656915 + - -0.0439055976 + - 0.0 + - - 0.647573186 + - 0.0456476067 + - 0.0 + - - -0.1780404517 + - -1.038072169 + - 0.0 + - - -1.7961346259 + - -0.5125940523 + - 0.0 + - - -1.250028904 + - 1.117304444 + - 0.0 + - - 0.0337600058 + - 1.273016426 + - 0.0 + - - 0.0987523163 + - -2.0787149326 + - 0.0 + - - -1.9507750913 + - 1.9390253764 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index ad1dd50610..4013103b7f 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.706438081051573 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1492567652 + - 0.0070917091 + - -0.0064258622 + - - 0.6675963108 + - 0.1089248985 + - -0.000426668 + - - -0.017885514 + - 1.1703896428 + - -0.0256108522 + - - -1.4266386911 + - 0.7657289157 + - 0.0293116135 + - - -1.3912276337 + - -0.7712127438 + - -0.0402575146 + - - 0.013067978 + - -1.0856730105 + - 0.0436247963 + - - 2.4799508135 + - -0.565602671 + - -0.8729348721 + - - 2.582270847 + - 1.0021679861 + - -0.0341631709 + - - 2.4881039941 + - -0.5191605708 + - 0.8861832005 + - - -1.8729815432 + - 1.1324262727 + - 0.9551945466 + - - -1.9777199567 + - 1.2087655281 + - -0.7997234372 + - - -1.7711541623 + - -1.1659419474 + - -0.9827886759 + - - -1.9017357259 + - -1.2631946903 + - 0.7853005915 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index d5c4a6afa5..4dacba57e6 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.321915363024928 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0959912043 + - 0.0141399008 + - 6.07949e-05 + - - 0.615276598 + - 0.1109005785 + - -0.0001090644 + - - -0.2545012839 + - 1.1482347389 + - -5.39553e-05 + - - -1.524593283 + - 0.513582435 + - 6.94414e-05 + - - -1.424563217 + - -0.7822188704 + - 3.94399e-05 + - - -0.0638508041 + - -1.0456639621 + - -6.46748e-05 + - - 2.4445630991 + - -0.5275044566 + - -0.8794665851 + - - 2.4448611698 + - -0.5206885488 + - 0.8836618872 + - - 2.534726968 + - 1.0092088597 + - -0.0037994402 + - - -0.0275401105 + - 2.1992562179 + - -9.34454e-05 + - - -2.5069015875 + - 0.9594257982 + - 0.0001356036 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index acb982f268..29787626b8 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.85643304501032 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1633561962 + - -0.1480308398 + - -2.18723e-05 + - - -0.232650515 + - 0.3978822253 + - -2.85204e-05 + - - -1.2272836619 + - -0.2769435423 + - 5.9295e-06 + - - 1.6971694852 + - 0.2228500526 + - 0.8779056017 + - - 1.6981317855 + - 0.2247741532 + - -0.8765300683 + - - 1.1505321145 + - -1.2353705947 + - -0.0011415726 + - - -0.3117981776 + - 1.5041864142 + - 2.09591e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index d1160618f6..368e58b0fa 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.5090788942519313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8314697857 + - -0.0931749342 + - 6.9858e-06 + - - 0.415722244 + - 0.37238931 + - -2.08967e-05 + - - -0.527353436 + - -0.469121319 + - -1.84543e-05 + - - -1.7719870033 + - 0.168816158 + - 1.08309e-05 + - - 2.3577552734 + - 0.2828184373 + - 0.8791388633 + - - 2.3580790471 + - 0.2836177905 + - -0.8785834037 + - - 1.8704017162 + - -1.1805530859 + - -0.0004648127 + - - 0.189847132 + - 1.4389502954 + - -4.0523e-06 + - - -2.3918652684 + - -0.5667997226 + - 3.94031e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index b6d9e4f9e7..d9ca0657a2 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -117,6 +117,60 @@ calculated_data: - H - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -101.87709556525348 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3895690603 + - -0.1221765449 + - -0.0001943063 + - - -0.0886160311 + - 0.1256460216 + - -0.000570993 + - - -0.6264273725 + - 1.1997582044 + - 8.17652e-05 + - - 1.9168331797 + - 0.8258487122 + - -0.0183334905 + - - 1.6637012846 + - -0.6885271163 + - 0.8894487011 + - - 1.6608782773 + - -0.7228323045 + - -0.8676619224 + - - -0.7887315822 + - -1.030992069 + - -0.00013228 + - - -1.725859279 + - -0.7854352349 + - 0.0015426256 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 7d51eca1a5..b27b9f3148 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.66116965609032 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2833604571 + - -0.610814849 + - -0.0016921747 + - - -3.4987e-06 + - 0.1845486109 + - -6.81906e-05 + - - 2.24882e-05 + - 1.3918699601 + - 1.29587e-05 + - - -1.2833840526 + - -0.610779009 + - 0.0016655549 + - - 2.1353112248 + - 0.0566567975 + - -0.0983428219 + - - 1.3636080623 + - -1.1754973452 + - 0.9298362784 + - - 1.2802703464 + - -1.3375175933 + - -0.8160957821 + - - -1.3628633763 + - -1.1771755614 + - -0.928875847 + - - -2.1354093369 + - 0.0568506119 + - 0.0965396128 + - - -1.2809342607 + - -1.3360051075 + - 0.8174037524 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 9c4b700308..085084f1ee 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -129,6 +129,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.696839673580295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3510696016 + - -0.3579670001 + - -2.9528e-05 + - - -0.0830763857 + - 0.1198024537 + - -0.0001157336 + - - -0.3601097225 + - 1.3158420001 + - -2.379e-06 + - - -1.1287692773 + - -0.8657293051 + - 4.611e-06 + - - 2.0192022658 + - 0.4987363182 + - -0.004417468 + - - 1.5453998047 + - -0.9780353579 + - -0.8769022754 + - - 1.5473041627 + - -0.970034517 + - 0.8820686264 + - - -2.1551829283 + - -0.5292029803 + - 0.0003489683 + - - -0.9111891568 + - -1.9248363554 + - -0.000234916 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index e2281cc68e..ccf4fd0885 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.03346130357684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3158069044 + - -0.9928961839 + - 7.45157e-05 + - - 0.4694065836 + - 0.2406599847 + - 0.0001738821 + - - 0.8273763156 + - 1.3649175973 + - -4.44606e-05 + - - -1.2854747323 + - -0.1479961468 + - -7.3867e-06 + - - 1.0824446778 + - -1.5881240173 + - -0.8818446864 + - - 2.3646420609 + - -0.7079140732 + - 0.0047286117 + - - 1.0756922572 + - -1.5939509957 + - 0.8761069464 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index a133d075e9..06cf356700 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.8974613258934416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1647236343 + - -0.0982583775 + - 1.8977e-06 + - - -0.2472651951 + - 0.4321836987 + - 3.81e-06 + - - -1.2538437061 + - -0.174105128 + - -8.602e-07 + - - 1.6785343483 + - 0.2895026399 + - -0.8783372227 + - - 1.1688260985 + - -1.189918213 + - 0.0001213027 + - - 1.6786385671 + - 0.2897046704 + - 0.8781885552 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index b5820247b3..9ba6459221 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -73,6 +73,40 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.7117482666365 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 3.3443e-06 + - 0.597758051 + - - -0.0 + - -3.3443e-06 + - -0.597758051 + - - -1.0e-10 + - -7.2204e-06 + - 1.6611893439 + - - 1.0e-10 + - 7.2204e-06 + - -1.6611893439 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index ab6fdd94f6..bc75cbff82 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -315,6 +315,150 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.92654179355389 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9238364201 + - 0.6247407366 + - 1.3717405972 + - - 0.4023352875 + - 1.2020758465 + - 0.8653163642 + - - 1.4888792703 + - 0.1244140634 + - 0.9456426131 + - - 1.089911566 + - -1.0774100034 + - 0.0826558573 + - - -0.2378783635 + - -1.649234067 + - 0.5910851003 + - - -1.3285000619 + - -0.5756832378 + - 0.509608987 + - - -1.4890024984 + - -0.1241100439 + - -0.9456358856 + - - -0.1638741242 + - 0.4509370371 + - -1.4577059334 + - - 0.2379656444 + - 1.6492387707 + - -0.5910647534 + - - 0.9239380459 + - -0.6251156669 + - -1.3716965794 + - - -1.7039927857 + - 1.3916772295 + - 1.3340003938 + - - -0.8229032605 + - 0.3170906343 + - 2.4173905 + - - 0.6891369173 + - 2.0583734516 + - 1.4819399916 + - - 1.6267145444 + - -0.191241488 + - 1.9846383079 + - - 2.4451532162 + - 0.5308543106 + - 0.6012113437 + - - 1.8664024684 + - -1.845109178 + - 0.1416448964 + - - -0.5243124398 + - -2.519037047 + - -0.0086168467 + - - -0.1261239052 + - -1.99112226 + - 1.6249201605 + - - -2.2749192923 + - -0.9856599185 + - 0.8730354748 + - - -1.7955272247 + - -0.9703981053 + - -1.568457116 + - - -2.2767572077 + - 0.6325714135 + - -1.0170004169 + - - -0.2806447505 + - 0.7723911304 + - -2.4963408799 + - - -0.524540027 + - 2.4316831607 + - -0.6583316494 + - - 1.1758936214 + - 2.0779071288 + - -0.9581368101 + - - 0.6550040828 + - -1.4794507929 + - -2.0009654113 + - - 1.8717859653 + - -0.2296502818 + - -1.7506101427 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 46b44cb132..6235970be9 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.55798987300646 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.624e-07 + - -1.829e-07 + - 1.3001794078 + - - 3.1791e-06 + - 2.5926e-06 + - 6.7e-09 + - - -2.966e-07 + - -6.324e-07 + - -1.3001793955 + - - 0.9285438195 + - -0.0 + - 1.8566360397 + - - -0.9285518216 + - -4.1375e-06 + - 1.8566255608 + - - -2.205e-07 + - -0.9285510353 + - -1.8566265804 + - - -4.4979e-06 + - 0.9285445086 + - -1.8566351338 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index c1ed5ab8e4..b79649f456 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -118,6 +118,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.51530921168798 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2184530511 + - 0.0 + - 0.1968885009 + - - 0.0 + - 0.0 + - -0.4463600507 + - - -1.2184530511 + - -1.89e-08 + - 0.1968885009 + - - 1.2733676725 + - 0.0 + - 1.2780953597 + - - 2.1473381663 + - 0.0 + - -0.3542461414 + - - 0.0 + - 0.0 + - -1.5321994746 + - - -2.1473381663 + - 2.619e-07 + - -0.3542461414 + - - -1.2733676725 + - -2.094e-07 + - 1.2780953597 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index be914ca2d3..cf948827eb 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -63,6 +63,35 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.92728632143101 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1412772202 + - - -0.8041943049 + - -0.0 + - -0.4944702708 + - - 0.8041943049 + - 0.0 + - -0.4944702708 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index e40c094385..c24d4e06f0 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.898154560246205 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7252541279 + - 0.0695045682 + - 0.0 + - - 0.6532017699 + - -0.090956344 + - 0.0 + - - -1.2421913338 + - -0.0989357727 + - 0.9315507448 + - - -1.2421913338 + - -0.0989357727 + - -0.9315507448 + - - 1.1317473038 + - 0.2087684883 + - -0.8343420245 + - - 1.1317473038 + - 0.2087684883 + - 0.8343420245 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index b527a175d4..b345959511 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 179.87375713738643 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6721138574 + - - 0.0 + - 0.0 + - -0.5977604391 + - - 0.9421579054 + - 0.0 + - 1.2078466247 + - - -0.9421579054 + - -4.59e-08 + - 1.2078466247 + - - -0.8654154089 + - 0.0 + - -1.1320265498 + - - 0.8654154089 + - -6.05e-08 + - -1.1320265498 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 44822b2299..90c40b02dc 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -73,6 +73,40 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.500307781010624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.49741e-05 + - 3.0676e-05 + - -0.1128768872 + - - 0.1717456763 + - -0.9245787457 + - 0.2633179809 + - - 0.7150671173 + - 0.6108431531 + - 0.2633953695 + - - -0.8867079749 + - 0.3135208607 + - 0.2634248597 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index f8702baf6a..6b60800603 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 151.39580552022474 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 9.1337e-06 + - -4.07975e-05 + - 3.42847e-05 + - - 0.7696641706 + - -0.6748829163 + - -0.0120518323 + - - 0.3256316032 + - 0.8811242048 + - 0.4064760534 + - - -0.3242986519 + - 0.1649800647 + - -0.956651205 + - - -0.7710610579 + - -0.3709357707 + - 0.5619869908 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index f682f2a88c..a40cf18342 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.845239891311543 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.325210123 + - 2.48282e-05 + - 0.0744606366 + - - -0.9300634138 + - 6.4431e-06 + - 0.010298761 + - - -0.2199976225 + - -1.2003380108 + - 0.0065834819 + - - 1.1649945108 + - -1.1952748123 + - -0.0038491878 + - - 1.8702735899 + - -7.7246e-06 + - -0.0093539474 + - - 1.1650048175 + - 1.1952673482 + - -0.003843332 + - - -0.219985687 + - 1.2003455381 + - 0.0065967961 + - - -2.7651358413 + - 0.8338916945 + - -0.2803669448 + - - -2.765129928 + - -0.8340428729 + - -0.2799015799 + - - -0.7611967391 + - -2.1395654582 + - 0.0167252217 + - - 1.6979223806 + - -2.137851114 + - -0.0077725493 + - - 2.9518896234 + - -1.25757e-05 + - -0.0175469951 + - - 1.6979424614 + - 2.1378382954 + - -0.0077452158 + - - -0.761178266 + - 2.1395755433 + - 0.0167881768 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 88a409e69b..5cba35f906 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.315438535439363 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.745085574 + - -0.3279475169 + - 0.0003857131 + - - 1.7513132051 + - 0.6774248241 + - -0.0003604182 + - - 0.4505041413 + - 0.2761522751 + - -0.0002138113 + - - 0.0414341758 + - -1.0516073324 + - -0.000229136 + - - -1.3193416135 + - -1.3450552264 + - -5.62966e-05 + - - -2.265960291 + - -0.3371699061 + - 0.0001530983 + - - -1.8441899267 + - 0.9891786987 + - 0.0001553142 + - - -0.4981621755 + - 1.2976283013 + - -3.85994e-05 + - - 3.699657414 + - 0.1909552967 + - 0.0004770431 + - - 2.6757992119 + - -0.9565666442 + - 0.8922382841 + - - 2.6764376067 + - -0.957375659 + - -0.8909427748 + - - 0.7602800967 + - -1.8577649664 + - -0.0003872943 + - - -1.6328349551 + - -2.3814865533 + - -7.89965e-05 + - - -3.320790151 + - -0.5768744027 + - 0.0003214469 + - - -2.5729362295 + - 1.7896792862 + - 0.0003348748 + - - -0.1523379413 + - 2.3229592901 + - -1.69304e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index 5d126b632b..f43918c6cf 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -62,6 +62,35 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.036023257885578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1435451957 + - - -0.7974709983 + - -0.0 + - -0.5024081849 + - - 0.7974709983 + - 0.0 + - -0.5024081849 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index 7d725a00c3..a59b271555 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.454737283245081 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2043967139 + - 0.2432026821 + - 0.0 + - - 1.3237828975 + - 1.320728374 + - 0.0 + - - -0.0410373964 + - 1.0977547723 + - 0.0 + - - -0.5268398654 + - -0.2073409718 + - 0.0 + - - 0.3542268568 + - -1.2814747954 + - 0.0 + - - 1.7232168717 + - -1.0575988431 + - 0.0 + - - -1.9860041061 + - -0.4648366271 + - 0.0 + - - -2.8311541888 + - 0.3935029343 + - 0.0 + - - 3.2721838253 + - 0.422083728 + - 0.0 + - - 1.7088450719 + - 2.3320769045 + - 0.0 + - - -0.7484063599 + - 1.9167368255 + - 0.0 + - - -0.0370479938 + - -2.2927677022 + - 0.0 + - - 2.4119187454 + - -1.8919670666 + - 0.0 + - - -2.2687116103 + - -1.5367937094 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index 8887398e65..b9b8127491 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.559616683571242 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1064983175 + - -1.3840764259 + - -0.0002512383 + - - -1.1451514841 + - -0.7842096748 + - -0.0001692298 + - - -1.2516380517 + - 0.5995946759 + - -0.0001016588 + - - -0.106075863 + - 1.3834257734 + - -0.0001163736 + - - 1.1455739639 + - 0.7835589097 + - -0.0001984241 + - - 1.2520605777 + - -0.6002452013 + - -0.0002659351 + - - 0.189398676 + - -2.46360599 + - -0.0003035641 + - - -2.0381395669 + - -1.3960832211 + - -0.0001579315 + - - -2.2276772117 + - 1.067876463 + - -3.79547e-05 + - - -0.188977309 + - 2.462955344 + - -6.40404e-05 + - - 2.0385622319 + - 1.395432237 + - -0.0002098268 + - - 2.2280990853 + - -1.0685281768 + - -0.0003295402 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index bd22b05666..9735d641aa 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.44480641988514 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2727269911 + - -0.0830858969 + - -7.23133e-05 + - - 0.50562284 + - -0.0001116833 + - 1.45376e-05 + - - -0.1915962198 + - 1.2030984746 + - -2.77485e-05 + - - -1.5780294136 + - 1.2007131565 + - -1.60466e-05 + - - -2.2804775725 + - 0.0046572811 + - -6.3522e-06 + - - -1.5829233938 + - -1.1947159712 + - 1.46363e-05 + - - -0.1972332827 + - -1.2012704902 + - 4.55798e-05 + - - 2.4891305189 + - 1.2376563281 + - 0.0009897552 + - - 0.3461606456 + - 2.142830126 + - -8.47642e-05 + - - -2.1107108994 + - 2.1430693308 + - -3.34832e-05 + - - -3.3623949075 + - 0.0071698401 + - -1.08207e-05 + - - -2.1194529319 + - -2.1347894892 + - 3.43144e-05 + - - 0.3414579719 + - -2.1407863902 + - 0.0001143729 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index f9b0e9af42..12658c6ece 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -184,6 +184,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.03590411171894 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8267925952 + - -0.0005433905 + - 0.0010043358 + - - 1.126500002 + - 1.204596866 + - 0.0008124843 + - - -0.2511967141 + - 1.2108128034 + - 0.0006842787 + - - -0.9869657491 + - -0.0003294527 + - 0.0007444536 + - - -0.2513732874 + - -1.2115808947 + - 0.0009400581 + - - 1.1263218294 + - -1.2055801801 + - 0.0010672313 + - - -2.3877413727 + - -0.0002624826 + - 0.0006143087 + - - 2.9088391262 + - -0.0006243028 + - 0.001104017 + - - 1.6685115931 + - 2.1417560871 + - 0.0007624156 + - - -0.7924749255 + - 2.1492139398 + - 0.000533887 + - - -0.7927996986 + - -2.1498965469 + - 0.0009901314 + - - 1.6681857974 + - -2.1428247638 + - 0.0012167172 + - - -2.9431764325 + - -0.9272206071 + - 0.0006570269 + - - -2.9431451734 + - 0.9267134763 + - 0.0004695179 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 583a6128e7..5074b05130 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.962282838384148 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.869538852 + - -1.64311e-05 + - 2.5363e-06 + - - 1.1328657269 + - 1.1917855197 + - 2.053e-07 + - - -0.2423827743 + - 1.2063951492 + - -2.6868e-06 + - - -1.0349240267 + - 2.3309e-05 + - -1.4172e-06 + - - -0.2424011499 + - -1.2063610685 + - -2.6865e-06 + - - 1.1328426844 + - -1.1918077941 + - 2.037e-07 + - - -2.4150684769 + - -5.1539e-06 + - 1.0869e-06 + - - 2.9525606116 + - -2.70786e-05 + - 5.1223e-06 + - - 1.6614119748 + - 2.1429057346 + - 6.644e-07 + - - -0.764909059 + - 2.1592243619 + - -4.2896e-06 + - - -0.7649616793 + - -2.1591706644 + - -4.4676e-06 + - - 1.6613548745 + - -2.1429475202 + - 6.539e-07 + - - -2.9741862561 + - 0.9287730278 + - 9.21e-06 + - - -2.9740954798 + - -0.9288390433 + - 9.6555e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index f4643fd6ac..98a9e49f97 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.70448315648644 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.321775784 + - -0.7404700639 + - 0.0 + - - 0.3155869124 + - -1.0372e-06 + - -1.1300790012 + - - -0.3217706212 + - 0.7404729343 + - 0.0 + - - 0.3155869124 + - -1.0372e-06 + - 1.1300790012 + - - -1.1515043965 + - -1.4246035724 + - 0.0 + - - 1.4010307468 + - -6.3239e-06 + - -1.2138525401 + - - -0.2124125732 + - 1.1884e-06 + - -2.0768513308 + - - -1.151496422 + - 1.4246094067 + - 0.0 + - - 1.4010307468 + - -6.3239e-06 + - 1.2138525401 + - - -0.2124125732 + - 1.1884e-06 + - 2.0768513308 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index bf8b17a71d..17763ff043 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.95092663030763 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9866897153 + - 0.2166459128 + - 0.8438442579 + - - -1.5144001505 + - -0.1474951114 + - -0.5580213976 + - - -0.151646205 + - -0.8292433863 + - -0.5512953806 + - - 0.9564934638 + - 0.1166801551 + - -0.1216646788 + - - 1.9916469241 + - -0.4609815698 + - 0.5474613142 + - - 0.9384865519 + - 1.304661557 + - -0.3741412243 + - - -1.2898228023 + - 0.9083472264 + - 1.3194855992 + - - -2.9644792433 + - 0.698189138 + - 0.8181476762 + - - -2.0694447062 + - -0.6716839066 + - 1.4750916827 + - - -1.4462716667 + - 0.7511448134 + - -1.1708166133 + - - -2.2378527394 + - -0.812938486 + - -1.0353973362 + - - -0.1644762549 + - -1.7131930185 + - 0.0929729428 + - - 0.1076422719 + - -1.1715576692 + - -1.5573208135 + - - 2.013105059 + - -1.4435915736 + - 0.7449345037 + - - 2.7796348402 + - 0.1113365873 + - 0.7966261479 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index 379353365f..a0894a920e 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -62,6 +62,35 @@ calculated_data: - C - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -93.26764665642678 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.19e-08 + - 1.8e-09 + - 1.6e-09 + - - -8.2e-09 + - -7.0e-10 + - 1.1583612371 + - - -8.2e-09 + - -7.0e-10 + - -1.1583612383 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 9c7de8459b..5670c5c96f 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -62,6 +62,35 @@ calculated_data: - S - C - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.76471665129017 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.9456e-06 + - 0.0 + - 1.5477499352 + - - -3.17097e-05 + - 0.0 + - 1.41e-08 + - - 5.9456e-06 + - 0.0 + - -1.5477499405 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index 52d1c476cb..b03112ea62 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - C - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.5012334086251 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.642439562 + - - 0.0 + - 0.0 + - -0.4818296715 + isotopes: + - 12 + - 16 + symbols: + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 07f7a69f5e..040704536c 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -95,6 +95,50 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -145.57394381919232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086126738 + - -0.0 + - 0.6771937554 + - - 0.0 + - 0.0 + - -0.0991542633 + - - 0.0 + - 0.0 + - -1.3004492162 + - - -1.086126738 + - 0.0 + - 0.6771937554 + - - 1.8470236196 + - -0.0 + - 0.0817136218 + - - -1.8470236196 + - 0.0 + - 0.0817136218 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index 026067557d..bb38c39964 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -62,6 +62,35 @@ calculated_data: - O - C - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.99125380025091 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.4e-09 + - -1.6769167162 + - - 0.0 + - -1.49e-08 + - -0.5257349885 + - - 0.0 + - 2.4e-09 + - 1.0356089788 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index c6016062c7..f3b67e92c7 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - Cl - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.514390394008952 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5622927484 + - - 0.0 + - 0.0 + - -1.0621085248 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 7715f3741b..0586c2ad9f 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - Cl - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.68161755919731 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5002397687 + - - 0.0 + - 0.0 + - -1.0630095085 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 6eb0c7fe5f..51a1911157 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -62,6 +62,35 @@ calculated_data: - Cl - O - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.4928233166921 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3949116087 + - -0.0 + - 0.1799906798 + - - 0.0 + - 0.0 + - -0.764959103 + - - -1.3949116087 + - 0.0 + - 0.1799906798 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index 95e70e6728..a275de6067 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -73,6 +73,40 @@ calculated_data: - C - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.89395303105464 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 6.84e-08 + - -2.15332e-05 + - 1.8107265552 + - - -3.51e-08 + - 8.99441e-05 + - 0.6149468496 + - - 6.0e-10 + - -1.63184e-05 + - -1.0251420719 + - - -2.101e-07 + - -0.0001330519 + - 2.8733747944 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index d843e9ffbe..735f4f901d 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.749938239974998 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2668120981 + - -0.0038379933 + - 7.42466e-05 + - - 1.5735160414 + - 1.19796298 + - 3.51527e-05 + - - 0.1865081457 + - 1.2082302858 + - -4.17133e-05 + - - -0.4942528507 + - 0.0021701918 + - -7.76064e-05 + - - 0.1812711562 + - -1.2068285873 + - -4.23828e-05 + - - 1.568300193 + - -1.2026192372 + - 3.42245e-05 + - - -2.2337820036 + - 0.0058557515 + - -0.0001622425 + - - 3.3488189883 + - -0.0061956132 + - 0.0001367427 + - - 2.1125029686 + - 2.1363555048 + - 6.59694e-05 + - - -0.3653477336 + - 2.137498558 + - -7.09971e-05 + - - -0.3745955276 + - -2.1337011167 + - -7.21465e-05 + - - 2.1031852515 + - -2.1433582048 + - 6.40521e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index 80036ae4ef..67ce3c1b83 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -63,6 +63,35 @@ calculated_data: - Cl - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.852451409182702 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3230764104 + - -0.0601127549 + - 0.0 + - - -1.0238363263 + - 0.5202092348 + - -0.0 + - - -1.7877010458 + - -0.3924696305 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index dd4bda2030..8e0885eb86 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.55290151966212 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.59955331 + - -0.3555850321 + - 3.1365e-06 + - - 0.477633466 + - 0.6572447006 + - 3.5395e-06 + - - -1.1248875305 + - -0.1511768975 + - 4.36e-08 + - - 2.5602066307 + - 0.1632436729 + - -0.0005045688 + - - 1.549713741 + - -0.9904246328 + - 0.8836975314 + - - 1.5491218371 + - -0.9910277271 + - -0.8832239414 + - - 0.5004629098 + - 1.2891426876 + - 0.8839741768 + - - 0.5004622444 + - 1.2891152461 + - -0.8839839945 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index c59c969c1a..47df58a381 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -84,6 +84,45 @@ calculated_data: - Cl - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.566730299995783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001031249 + - -0.0007485688 + - 0.4590745316 + - - 1.6584356545 + - -0.2547437245 + - -0.0843574687 + - - -1.0503071738 + - -1.3076461783 + - -0.0841943646 + - - -0.6085560383 + - 1.5626397071 + - -0.0841440781 + - - 0.0010809841 + - 0.0002447397 + - 1.5413833034 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index 1d20a7842b..c98e9002c4 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -63,6 +63,35 @@ calculated_data: - Cl - C - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.715970665563299 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0224038825 + - -0.0557697815 + - -0.0 + - - -0.7025344419 + - 0.4470017332 + - 0.0 + - - -1.6457074189 + - -0.2167405142 + - -0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index 004c9e4a24..fba015196f 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.71634349107305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1247767926 + - 9.0653e-06 + - 7.187e-06 + - - 0.6563712109 + - 1.1218e-05 + - -5.1386e-06 + - - -1.4698413586 + - -0.5156188403 + - -0.8901017492 + - - -1.4696501443 + - -0.5133817104 + - 0.8914224997 + - - -1.4701583268 + - 1.0287554538 + - -0.0012765167 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index 3afcab167d..fea93a5826 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -74,6 +74,40 @@ calculated_data: - Cl - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.295401355291443 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1097509256 + - -0.0003277862 + - 0.0 + - - 0.5814008327 + - 2.65173e-05 + - 0.0 + - - -1.6126530631 + - 0.0007579607 + - 0.9509743351 + - - -1.6126530631 + - 0.0007579607 + - -0.9509743351 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 5ad9eb5083..ec78c30a90 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -63,6 +63,35 @@ calculated_data: - C - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.39864316929835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1709385492 + - 0.1763143411 + - -0.0 + - - -0.5031634975 + - -0.0109430036 + - 0.0 + - - 1.528148162 + - -0.8718549847 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index ca00ed720d..1143a497fe 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -73,6 +73,40 @@ calculated_data: - O - O - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.69927378002999 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6565274857 + - -0.3810700097 + - -0.0662056951 + - - 0.5475642659 + - 0.809779638 + - 0.4256186799 + - - -0.5475685844 + - 0.8097667466 + - -0.4256233518 + - - -1.6565254535 + - -0.3810694654 + - 0.0662078936 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index f399108773..a096eaad9c 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -84,6 +84,45 @@ calculated_data: - F - F - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -171.00167402702374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.347395845 + - 1.15715e-05 + - 6.60933e-05 + - - 0.8087942708 + - 1.1690164487 + - 0.4273626978 + - - 0.8080996402 + - -0.2143234785 + - -1.2262799169 + - - 0.8087422732 + - -0.9547886815 + - 0.7985166065 + - - -1.406770631 + - 4.65866e-05 + - 0.0001887619 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index 1514c16b24..eec65dc71c 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -63,6 +63,35 @@ calculated_data: - N - C - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.642375282442732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -9.503e-07 + - -1.2609440864 + - - 0.0 + - 2.2661e-06 + - -0.0385877697 + - - 0.0 + - -8.681e-07 + - 1.1322669029 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 2490a587fd..33743425df 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -73,6 +73,40 @@ calculated_data: - C - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.932399069697679 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1124777254 + - 0.1094862136 + - -0.0 + - - -0.1821628158 + - 0.0072068279 + - 0.0 + - - -1.332131963 + - -0.021491239 + - 0.0 + - - 1.5180788334 + - -0.7686920032 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index ea5062cdc3..8356984741 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -62,6 +62,35 @@ calculated_data: - F - C - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.2366166247418873 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -5.36797e-05 + - 1.1131323106 + - - 0.0 + - 0.0001692986 + - -0.1525259784 + - - -0.0 + - -7.60963e-05 + - -1.3004335606 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index 9aed48bdf1..377d696cff 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - C - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.548100091707493 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6290567936 + - - 0.0 + - 0.0 + - -0.5391915374 + isotopes: + - 12 + - 14 + symbols: + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 95d77bbc14..8eba34e707 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -62,6 +62,35 @@ calculated_data: - Cl - C - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.86032815019513 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -7.83649e-05 + - 0.9759566357 + - - 0.0 + - 0.0005376626 + - -0.6575117499 + - - -0.0 + - -0.0002705391 + - -1.8065989011 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index 5df5421c12..569d529f9e 100644 --- a/input/reference_sets/main/Cyanogen.yml +++ b/input/reference_sets/main/Cyanogen.yml @@ -73,6 +73,40 @@ calculated_data: - C - C - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.324821473542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.7576e-06 + - 3.2685e-06 + - 1.8417372894 + - - -6.9985e-06 + - -3.4812e-05 + - 0.6942834234 + - - -2.3504e-06 + - 6.46982e-05 + - -0.6942834314 + - - 3.2557e-06 + - -2.88852e-05 + - -1.8417372825 + isotopes: + - 14 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 0fea4767b9..92ae284f0f 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.237865207464361 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0761767707 + - 0.0 + - -0.1334618025 + - - 0.0 + - -1.0761767707 + - 0.1334618025 + - - -1.0761767707 + - -0.0 + - -0.1334618025 + - - -0.0 + - 1.0761767707 + - 0.1334618025 + - - 1.3840137051 + - -5.29574e-05 + - -1.1799675428 + - - 1.9666520023 + - 0.0001592317 + - 0.493570737 + - - 0.0001592317 + - -1.9666520023 + - -0.493570737 + - - -5.29574e-05 + - -1.3840137051 + - 1.1799675428 + - - -1.9666520023 + - -0.0001592317 + - 0.493570737 + - - -1.3840137051 + - 5.29574e-05 + - -1.1799675428 + - - 5.29574e-05 + - 1.3840137051 + - 1.1799675428 + - - -0.0001592317 + - 1.9666520023 + - -0.493570737 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 2aca419c83..2bdfda5aa0 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.63115500209604 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6981813664 + - -0.7814783156 + - -3.3649e-06 + - - -0.698287178 + - 0.7814066309 + - 3.3928e-06 + - - 0.8115286641 + - 0.6660271438 + - -4.8296e-06 + - - 0.8115581604 + - -0.6659552255 + - 3.6966e-06 + - - -1.1388180128 + - -1.2383574703 + - -0.8872135606 + - - -1.1388361028 + - -1.2383738204 + - 0.8871892372 + - - -1.138988344 + - 1.238278617 + - -0.8871813028 + - - -1.138965818 + - 1.2382604377 + - 0.8872088759 + - - 1.5978822796 + - 1.4090713072 + - -9.397e-06 + - - 1.5980163165 + - -1.4088804726 + - 1.27783e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index 994e96a494..99d32cdc9c 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.883423558222983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.879362786 + - 0.1057832682 + - 0.0988535657 + - - -0.5253435033 + - 0.0014318452 + - -0.3961462935 + - - 0.4685792315 + - -1.0793164881 + - 0.1040490265 + - - 1.5797342965 + - -0.0097409648 + - 0.0263301608 + - - 0.4763539334 + - 1.0705570025 + - 0.0733667081 + - - -2.4680806811 + - -0.6320206584 + - -0.2671860844 + - - -1.8971627556 + - 0.0376619735 + - 1.1101133338 + - - -0.5624495452 + - -0.0134682774 + - -1.488084835 + - - 0.580237167 + - -1.9934243221 + - -0.4789671571 + - - 0.2471627159 + - -1.3410652582 + - 1.1417058253 + - - 2.3319435163 + - -0.0010832275 + - 0.8124667075 + - - 2.0822024741 + - -0.0249495522 + - -0.9410634471 + - - 0.256250228 + - 1.3606158385 + - 1.1036839698 + - - 0.5894926344 + - 1.9696622374 + - -0.5302408842 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 6e3b4bec63..e8334d33c8 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.47161384683582 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1391609193 + - -1.4475566302 + - 0.2323100406 + - - -1.3240022295 + - -0.6032122479 + - -0.2323626353 + - - -1.1844430557 + - 0.8442912708 + - 0.2324673754 + - - 0.1391658168 + - 1.4475565756 + - -0.2323088512 + - - 1.3240007201 + - 0.6032084098 + - 0.2323728234 + - - 1.1844416399 + - -0.844287815 + - -0.2324789559 + - - -0.1438875702 + - -1.4987868773 + - 1.3273115591 + - - -0.2369625666 + - -2.4733941244 + - -0.1304206757 + - - -1.3722520469 + - -0.6253459273 + - -1.3272911989 + - - -2.260951627 + - -1.0309611566 + - 0.1316068241 + - - -2.0231436437 + - 1.4426015119 + - -0.1310760684 + - - -1.2270309329 + - 0.8742939006 + - 1.3274057636 + - - 0.2369642214 + - 2.473393229 + - 0.1304251653 + - - 0.1439060216 + - 1.4987892182 + - -1.3273101635 + - - 2.2609566082 + - 1.0309623871 + - -0.1315736417 + - - 1.372230687 + - 0.6253246184 + - 1.3273026957 + - - 2.0231484831 + - -1.4426041556 + - 0.1310396988 + - - 1.2270105317 + - -0.8742700021 + - -1.3274187405 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index 4c13977aec..4cdff764dc 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.41374955673251 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2719149433 + - -8.6211e-06 + - 0.3651858679 + - - -1.1461820962 + - -9.1438e-06 + - -0.0737254463 + - - -0.3881351934 + - 1.2775098826 + - -0.3621341646 + - - 1.0003086079 + - 1.2564469904 + - 0.2880112674 + - - 1.7739410991 + - 2.81789e-05 + - -0.099067696 + - - 1.0003625677 + - -1.2564339548 + - 0.2879745459 + - - -0.3881129061 + - -1.2775298753 + - -0.3620957354 + - - -0.2716640488 + - 1.3508614584 + - -1.4497957124 + - - -0.9895187131 + - 2.1215406602 + - -0.0280437532 + - - 0.8865490241 + - 1.2886356707 + - 1.3762837991 + - - 1.5528725559 + - 2.153450203 + - 0.0035305691 + - - 1.951209728 + - 5.24189e-05 + - -1.1805069615 + - - 2.7543723552 + - 3.28721e-05 + - 0.3812984415 + - - 0.8866616369 + - -1.2886938616 + - 1.3762504841 + - - 1.5529361194 + - -2.1534048032 + - 0.0034106541 + - - -0.2717130324 + - -1.3509347092 + - -1.4497616026 + - - -0.9894785517 + - -2.1215434079 + - -0.0279294884 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index 9db634f636..12a00c086d 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.62662615178249 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0060379196 + - -1.2119604518 + - -1.0584e-06 + - - -1.1718328072 + - -0.2854427956 + - 1.7667e-06 + - - -0.7388055864 + - 0.9817820124 + - -4.279e-07 + - - 0.7290505117 + - 0.9891226986 + - -4.694e-07 + - - 1.174712455 + - -0.2737241745 + - 1.9953e-06 + - - 0.0093683896 + - -1.8690422617 + - -0.8763867882 + - - 0.0093679662 + - -1.8690587182 + - 0.8763718236 + - - -2.2003111635 + - -0.6148177953 + - 3.5325e-06 + - - -1.3593256359 + - 1.866672966 + - -1.1227e-06 + - - 1.339766844 + - 1.8806379615 + - -1.758e-06 + - - 2.2061586439 + - -0.593055887 + - 3.4752e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 2c50d68429..2f39544d75 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.432696770189754 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.609183135 + - -1.503e-05 + - 0.7532339507 + - - -0.8748406108 + - 0.0004782277 + - -0.5147200125 + - - 0.0839844344 + - 1.1890192734 + - -0.5369072157 + - - 1.2390506906 + - 0.7732292198 + - 0.3905205134 + - - 1.2376974003 + - -0.7743407786 + - 0.390998126 + - - 0.0834946771 + - -1.1884191275 + - -0.538093366 + - - -2.2062984652 + - 0.8153209484 + - 0.8216960229 + - - -2.2064452289 + - -0.8153088332 + - 0.8209751548 + - - -1.5363172054 + - 0.0010672391 + - -1.3900750859 + - - 0.4427059137 + - 1.3336819568 + - -1.5590236891 + - - -0.3987004882 + - 2.1178326128 + - -0.2261417229 + - - 1.0680631533 + - 1.1495098827 + - 1.3979996489 + - - 2.1895772233 + - 1.1843104031 + - 0.0497683315 + - - 2.1881111585 + - -1.1874776733 + - 0.0524345274 + - - 1.0638629829 + - -1.149582802 + - 1.3983781933 + - - 0.4431141455 + - -1.3314242494 + - -1.5601401045 + - - -0.3997107931 + - -2.117625165 + - -0.2292972028 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 9cc3f9ab50..371b0ff81b 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.113934613995575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8870679272 + - -0.9438520308 + - 0.0579840349 + - - -0.6534860252 + - -1.1138252431 + - 0.0852551229 + - - -1.2299646729 + - 0.278027623 + - -0.2184475902 + - - -0.1457458405 + - 1.236767193 + - 0.2710829919 + - - 1.1395053614 + - 0.5538951675 + - -0.1964816425 + - - 1.3551618741 + - -1.5655826365 + - -0.7051524849 + - - 1.3181113269 + - -1.2436271492 + - 1.0143064034 + - - -0.9780353793 + - -1.4430476147 + - 1.0739111576 + - - -1.0002882324 + - -1.8639681711 + - -0.6253576685 + - - -2.2006345092 + - 0.4448589549 + - 0.2492924122 + - - -1.3611306157 + - 0.4047206928 + - -1.2969246963 + - - -0.2587713566 + - 2.2512911307 + - -0.1128270786 + - - -0.1641478913 + - 1.2907627979 + - 1.3642354487 + - - 2.0327945062 + - 0.9224837484 + - 0.308463724 + - - 1.2726797775 + - 0.7360319889 + - -1.2663047194 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index 9decc425ce..ec6da2c65b 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.939319473939898 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1255901038 + - 0.0001479324 + - -0.0332423289 + - - -0.3493933434 + - 0.0008137765 + - -0.3848493847 + - - 0.4334843443 + - 1.1933198947 + - 0.1584022939 + - - 1.9012893551 + - 0.7766104419 + - -0.0198607922 + - - 1.9021378523 + - -0.7761819675 + - -0.0148552359 + - - 0.4330303267 + - -1.1942225234 + - 0.1539136245 + - - -2.0071489961 + - -0.0028202914 + - 1.3034329094 + - - -0.299142481 + - 0.003203658 + - -1.4783583551 + - - 0.1794731691 + - 2.1275802424 + - -0.3409730326 + - - 0.1934271508 + - 1.3121434517 + - 1.21911546 + - - 2.2861906678 + - 1.151154536 + - -0.9693459391 + - - 2.5362349543 + - 1.1915915363 + - 0.7622305876 + - - 2.2973449998 + - -1.1569129891 + - -0.9575237186 + - - 2.5297694877 + - -1.1846012032 + - 0.7765589174 + - - 0.181657714 + - -2.1254305369 + - -0.3524251835 + - - 0.1883437835 + - -1.3203130552 + - 1.2126625825 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index 1745ad192d..06cc28516b 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.598404181771317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.03425e-05 + - -1.2171449087 + - -0.1466656332 + - - -1.2260680478 + - -0.3195514936 + - 0.1112355061 + - - -0.6631362893 + - 1.0698797183 + - -0.0499279815 + - - 0.6632089178 + - 1.0698470731 + - -0.0499089495 + - - 1.2260465713 + - -0.3196304754 + - 0.1112287721 + - - -4.6554e-05 + - -1.5287145432 + - -1.1927114744 + - - -7.30386e-05 + - -2.1199494538 + - 0.4630256534 + - - -1.6219669691 + - -0.4518658635 + - 1.1239956968 + - - -2.0483816821 + - -0.5286941844 + - -0.57508067 + - - -1.2830517921 + - 1.9548573815 + - -0.1119437584 + - - 1.283166165 + - 1.954794251 + - -0.1119130249 + - - 2.048321768 + - -0.528830533 + - -0.5751160149 + - - 1.6219672457 + - -0.4519965362 + - 1.1239733082 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index 9a005446ed..a326a12f13 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 125.48464260955922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8296465428 + - 0.1683157762 + - 0.0 + - - -0.7675977936 + - 0.3400542363 + - 0.0 + - - -0.2699870409 + - -0.8286138306 + - 0.0 + - - 1.3654187607 + - 0.3924572597 + - 0.9170275705 + - - 1.3654187607 + - 0.3924572597 + - -0.9170275705 + - - -1.4832065533 + - 1.13654727 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 4440cba821..83867bfb94 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 116.4398429554489 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4171719428 + - 0.0128627341 + - 0.6535765581 + - - -0.4171719428 + - 0.0128627341 + - -0.6535765581 + - - 0.8722055105 + - -0.1366405563 + - 0.0 + - - -0.9802950103 + - 0.0689285977 + - 1.5674523497 + - - -0.9802950103 + - 0.0689285977 + - -1.5674523497 + - - 1.7334164362 + - 0.5276310777 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index d3e245e661..c8e78c38f9 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.777842229536674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8283072177 + - -0.2559218077 + - 0.0 + - - -0.1925340479 + - 0.8452002736 + - 0.0 + - - -0.6358119105 + - -0.5893307691 + - 0.0 + - - 1.3869857034 + - -0.4283988471 + - 0.9090861531 + - - 1.3869857034 + - -0.4283988471 + - -0.9090861531 + - - -0.3223410976 + - 1.4152999292 + - 0.9090878793 + - - -0.3223410976 + - 1.4152999292 + - -0.9090878793 + - - -1.0645283008 + - -0.9867443867 + - 0.9091148118 + - - -1.0645283008 + - -0.9867443867 + - -0.9091148118 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 024ae3df7a..8609faaa95 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.97563906425321 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2325326757 + - 0.2383035839 + - 0.0 + - - -1.1462899277 + - -0.1355113882 + - 0.0 + - - 0.2215255404 + - -0.5874486937 + - 0.0 + - - 1.2505875178 + - 0.2292332406 + - 0.7462457879 + - - 1.2505875178 + - 0.2292332406 + - -0.7462457879 + - - 0.3347617544 + - -1.6622060485 + - 0.0 + - - 2.021378101 + - -0.3230300809 + - 1.2632279236 + - - 0.8958736643 + - 1.11355308 + - 1.2546005582 + - - 0.8958736643 + - 1.11355308 + - -1.2546005582 + - - 2.021378101 + - -0.3230300809 + - -1.2632279236 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index 8ef7308f28..e5b87baa53 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.89551034067448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8609825738 + - -1.88e-07 + - 0.0 + - - -0.4993370112 + - 6.186e-07 + - -0.6427291078 + - - -0.4993370112 + - 6.186e-07 + - 0.6427291078 + - - 1.4541080796 + - 0.9116933011 + - 0.0 + - - 1.4541058414 + - -0.9116952523 + - 0.0 + - - -1.0410348135 + - -2.8447e-06 + - -1.5702050332 + - - -1.0410348135 + - -2.8447e-06 + - 1.5702050332 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index 8ba3f61f37..1523ea286d 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -84,6 +84,45 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 118.3279705054108 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6600636417 + - 0.0 + - 0.3203985317 + - - 0.0 + - 0.0 + - -0.9270541691 + - - -0.6600636417 + - 2.27e-08 + - 0.3203985317 + - - 1.5928110351 + - 0.0 + - 0.8587709284 + - - -1.5928110351 + - -7.44e-08 + - 0.8587709284 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 6f6bfc6a58..8283d1cbeb 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -63,6 +63,35 @@ calculated_data: - N - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.41493788729674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6543840186 + - -0.0546400275 + - 0.0 + - - -0.4926506083 + - 0.1526472891 + - -0.0 + - - -1.1321338724 + - -0.6860508313 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 98fd14ee98..3e3c37c51f 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -62,6 +62,35 @@ calculated_data: - N - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 247.64840876089232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 8.366e-06 + - 0.6474876662 + - - -0.0 + - -1.71117e-05 + - -0.4368902749 + - - 0.0 + - 6.12203e-05 + - -1.4741817388 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index eafb580114..27176051b9 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.2602805433930088 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9941836232 + - - 0.0 + - 0.0 + - -0.9941836232 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index cd4afa3eff..55fe38aa74 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -73,6 +73,40 @@ calculated_data: - C - C - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.65397483192453 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2375525358 + - 0.0001556778 + - 5.0536e-06 + - - 0.5976206489 + - 6.44662e-05 + - 5.2063e-06 + - - -0.5976540379 + - -6.323e-06 + - 5.4654e-06 + - - -2.2375859595 + - -9.77178e-05 + - 5.8488e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index 316342538b..500ee6fa00 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -84,6 +84,45 @@ calculated_data: - Cl - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.815118496906386 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7667745606 + - - -1.4694777045 + - 0.0 + - -0.2162909099 + - - 1.4694777045 + - -3.01e-08 + - -0.2162909099 + - - 0.0 + - -0.8945552606 + - 1.3766205687 + - - 9.28e-08 + - 0.8945552606 + - 1.3766205687 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index d4b7921116..c420648c3c 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -74,6 +74,40 @@ calculated_data: - Cl - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.82356204582018 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0690889929 + - -0.6791471966 + - 0.0 + - - -0.006727143 + - 0.1705884237 + - -1.4616322758 + - - -0.006727143 + - 0.1705884237 + - 1.4616322758 + - - -0.1858110859 + - -1.7251233893 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index a5630d0650..438c7409f9 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -63,6 +63,35 @@ calculated_data: - C - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.86243236763333 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.8420659728 + - - -1.3928761744 + - -0.0 + - -0.1485999807 + - - 1.3928761744 + - 0.0 + - -0.1485999807 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index 32165aae25..14257780ce 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.21472356270915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.6797728126 + - 0.1040311075 + - -0.0514877046 + - - 1.3497277785 + - 0.7873004999 + - 0.2205635732 + - - 2.823e-07 + - -0.2353821535 + - -0.410921347 + - - -4.1707e-06 + - -1.4828718632 + - 0.4019923782 + - - -1.3497269937 + - 0.7873074768 + - 0.2205537745 + - - -2.6797705326 + - 0.104030317 + - -0.0514837397 + - - 2.8529744513 + - -0.0091601737 + - -1.1225645574 + - - 2.6941201695 + - -0.8850883958 + - 0.4049498777 + - - 3.4991488031 + - 0.6886373415 + - 0.3659872689 + - - 1.1747617009 + - 0.9137372803 + - 1.2911633798 + - - 1.2766584071 + - 1.7584024668 + - -0.2745632351 + - - -1.2766593981 + - 1.7584004641 + - -0.2745908557 + - - -1.1747595977 + - 0.9137643572 + - 1.291150945 + - - -2.694117298 + - -0.8850770287 + - 0.4049800021 + - - -3.4991486996 + - 0.6886467545 + - 0.3659725168 + - - -2.8529680777 + - -0.0091901111 + - -1.122558236 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index c3a304cbe3..d42e686e13 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.319416379181384 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -5.87792e-05 + - 1.3084436277 + - -0.3752313951 + - - 1.25673e-05 + - 0.0056720559 + - 0.2311024447 + - - -1.2044347584 + - -0.6625411435 + - -0.2501645796 + - - -2.4638129588 + - -0.0384131539 + - 0.3177834952 + - - 1.2044707492 + - -0.6624364128 + - -0.2502854253 + - - 2.4638280132 + - -0.0384225598 + - 0.3178335504 + - - -4.39332e-05 + - 1.9080464174 + - 0.3772240988 + - - -1.1252720994 + - -1.7036644407 + - 0.0694020133 + - - -1.2298706155 + - -0.649608582 + - -1.3494693121 + - - -3.3440074888 + - -0.5873115057 + - -0.0185796809 + - - -2.5640678805 + - 0.9949362769 + - -0.0115314887 + - - -2.4407092055 + - -0.0567179481 + - 1.4082522205 + - - 1.1253197976 + - -1.7036404217 + - 0.0690221088 + - - 1.2299148077 + - -0.6492311355 + - -1.3495845654 + - - 3.3440716602 + - -0.5869587172 + - -0.0189925585 + - - 2.5638363215 + - 0.9951354337 + - -0.0109052815 + - - 2.4409046277 + - -0.0573591699 + - 1.4082942496 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 340234f16b..a06f33b84a 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7052874467288989 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6906682906 + - - 0.0 + - 0.0 + - -0.6906682906 + isotopes: + - 19 + - 19 + symbols: + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 338b2deb89..b9d3924c07 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -84,6 +84,45 @@ calculated_data: - F - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -119.22527665924652 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.3350837244 + - - 0.0 + - 1.0777559524 + - -1.1198104443 + - - 7.2e-09 + - -1.0777559524 + - -1.1198104443 + - - -1.4555904335 + - 0.0 + - 0.651973007 + - - 1.4555904335 + - -1.986e-07 + - 0.651973007 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 93469cb41f..26a2e3782f 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -73,6 +73,40 @@ calculated_data: - O - O - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.537135531489339 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4289667344 + - -0.1196461551 + - 0.4738050094 + - - 0.5048410806 + - 0.3809935519 + - -0.5330323139 + - - -0.5048410806 + - -0.3809935519 + - -0.5330323139 + - - -1.4289667344 + - 0.1196461551 + - 0.4738050094 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index 760fb47ce8..aecba4d90e 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -63,6 +63,35 @@ calculated_data: - C - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.83807547749755 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5968364728 + - - -1.0289551187 + - -0.0 + - -0.1989454909 + - - 1.0289551187 + - 0.0 + - -0.1989454909 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 0662a75e3c..8077b867d6 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -73,6 +73,40 @@ calculated_data: - F - F - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -145.6200870695986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.1433546678 + - -3.322e-07 + - -0.0 + - - -0.6313260792 + - 1.0621701987 + - -0.0 + - - -0.6313314482 + - -1.0621671324 + - 0.0 + - - 1.3129737176 + - -3.2005e-06 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index be9f152080..3773b3cb0b 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.69497583142911 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1877153745 + - 0.1749820436 + - -0.0546073098 + - - 0.9929767883 + - 0.1860723538 + - 0.0211174499 + - - 0.1135221898 + - 1.4136732177 + - 0.1912978418 + - - -1.2809311542 + - 1.0542210231 + - -0.2942368653 + - - -1.561927942 + - -0.3680439549 + - 0.1906747741 + - - -0.0147551795 + - -1.2873949691 + - -0.0436503124 + - - 0.1098106282 + - 1.6492620525 + - 1.2604703303 + - - 0.5724044904 + - 2.2498144393 + - -0.3329741583 + - - -2.0382202907 + - 1.747440841 + - 0.0720198898 + - - -1.3057599907 + - 1.0725520141 + - -1.3854623768 + - - -2.3522729063 + - -0.85212064 + - -0.3784049596 + - - -1.8334413466 + - -0.3840213875 + - 1.2464955479 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index adec71be0e..c1cd6845f7 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.301516772867515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3498021994 + - -0.278940515 + - 0.025786031 + - - 1.1647410449 + - -0.0830582601 + - 0.0102766945 + - - 0.1401055428 + - -1.1946340361 + - -0.196711672 + - - -1.4846236803 + - -0.4958319436 + - 0.168036454 + - - -0.9261747122 + - 1.171888756 + - -0.3049362035 + - - 0.5088153783 + - 1.2754892829 + - 0.1869458625 + - - 0.2111051138 + - -1.5371395529 + - -1.2317371129 + - - 0.3674312923 + - -2.0332415268 + - 0.4574979129 + - - -0.9857147 + - 1.2887546903 + - -1.3876994674 + - - -1.5903721275 + - 1.8979313739 + - 0.1572959543 + - - 0.5274126711 + - 1.4950253688 + - 1.2581910523 + - - 1.1007755171 + - 2.0353904081 + - -0.3218679398 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 35f8064c3f..8846311833 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.5090509328796105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.370931658 + - - 0.0 + - 0.0 + - -0.370931658 + isotopes: + - 1 + - 1 + symbols: + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index 75662e2d77..daed9a8182 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.87264015666011 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7817025849 + - -0.5704662138 + - 0.2363904747 + - - -0.9668013318 + - 0.1688782986 + - -0.6564843394 + - - 2.014e-06 + - 0.9350844152 + - -3.781e-07 + - - 0.9668002646 + - 0.168876859 + - 0.6564865016 + - - 1.7817018891 + - -0.570467764 + - -0.2363920428 + - - -2.5357574306 + - -1.0745747422 + - -0.3630145478 + - - -2.2755903713 + - 0.0956816476 + - 0.9522718885 + - - -1.2010393743 + - -1.3114926693 + - 0.7899425879 + - - -0.4578735805 + - 1.5569215081 + - 0.7758209425 + - - 0.4578865987 + - 1.556911092 + - -0.7758236942 + - - 1.2010113507 + - -1.3114128548 + - -0.7900240814 + - - 2.2756780317 + - 0.0956950116 + - -0.9521997558 + - - 2.5356854041 + - -1.074672878 + - 0.3630210399 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 97ab103fb3..999b8d6282 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.329798565358436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8067545033 + - -0.8040430241 + - 0.37758167 + - - 0.8958936689 + - 0.5002278871 + - -0.483701498 + - - -0.8958874907 + - 0.500208379 + - 0.4837123755 + - - -1.8067626081 + - -0.8040224939 + - -0.3775990024 + - - 2.7955191369 + - -0.8440743976 + - -0.0805363366 + - - 1.3196663289 + - -1.7686734993 + - 0.2518827714 + - - 1.9057628145 + - -0.5665937906 + - 1.4340481878 + - - -1.9057465731 + - -0.5665612638 + - -1.4340641578 + - - -1.3197123078 + - -1.7686700914 + - -0.2518987515 + - - -2.7955396215 + - -0.8440141066 + - 0.0804982402 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index ce46f1fc8b..c996bcefce 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.54169792597577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.561967745 + - 1.6888404151 + - -0.2291146087 + - - 0.0198749203 + - 0.4977923801 + - 0.3701707561 + - - 0.7414872203 + - -0.7878752881 + - -0.3330018471 + - - 2.1220561982 + - -0.927942446 + - 0.0289664028 + - - -1.3850286888 + - 0.2578499543 + - -0.3746807616 + - - -2.1334854018 + - -0.8786342352 + - 0.0822167194 + - - 2.4405753639 + - -1.8928361688 + - -0.3541555374 + - - 2.714211765 + - -0.1333951245 + - -0.4230519172 + - - 2.2470108274 + - -0.9104718378 + - 1.1145906106 + - - -2.1154767787 + - -0.9458082194 + - 1.1722148567 + - - -3.1540517807 + - -0.7216737533 + - -0.2536551647 + - - -1.7291031111 + - -1.7915535422 + - -0.3513959402 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index 6ac20bf24a..f6d30aa30a 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.240131136625855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1648399778 + - -0.1963291348 + - 8.82e-08 + - - 3.92e-08 + - 0.5932172011 + - 1.658e-06 + - - -1.1648400562 + - -0.196329102 + - 2.3e-07 + - - 1.2130694207 + - -0.8357967336 + - 0.8898891369 + - - 2.0191584334 + - 0.4770980208 + - -0.0002839333 + - - 1.2127997654 + - -0.836195296 + - -0.8896163876 + - - -1.2128438819 + - -0.8361457992 + - 0.8896500682 + - - -1.2130249632 + - -0.8358462889 + - -0.8898555059 + - - -2.0191586184 + - 0.4770979087 + - 0.0002014485 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index aa9d7ccac8..a0ab32e6f5 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -165.80254307987667 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.91525774 + - -1.1513792274 + - -0.0347843747 + - - -0.9249819763 + - -0.4335781454 + - -0.801984357 + - - 5.2947e-06 + - 0.5583465489 + - -1.245e-07 + - - -0.763280381 + - 1.2377564501 + - 0.9844502949 + - - 0.7633106559 + - 1.2377308347 + - -0.9844530962 + - - 0.9249551053 + - -0.4335960471 + - 0.8019778947 + - - 1.9152445241 + - -1.1513961389 + - 0.0347914381 + - - -2.4434515616 + - -1.7662317115 + - -0.7559728256 + - - -2.5927464847 + - -0.4490824232 + - 0.4436924346 + - - -1.429229435 + - -1.776362164 + - 0.7134201153 + - - 2.592746051 + - -0.4490959627 + - -0.4436617357 + - - 2.4434193258 + - -1.7662571351 + - 0.75598617 + - - 1.4292294537 + - -1.7763679266 + - -0.7134304374 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index c8123ca599..7c15866237 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.741889909171562 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3665266809 + - -0.5118550718 + - -3.4273e-06 + - - -3.34e-08 + - 0.6607762168 + - -2.4457e-06 + - - -1.3665266741 + - -0.5118550288 + - -4.7681e-06 + - - 1.342794231 + - -1.1392705378 + - 0.8906079107 + - - 2.2908139625 + - 0.0628686348 + - 0.0004745026 + - - 1.3433527425 + - -1.1386771699 + - -0.8910461939 + - - -1.3434875571 + - -1.1385230611 + - -0.8911597494 + - - -2.2908141959 + - 0.0628677794 + - 0.0007177393 + - - -1.3426586898 + - -1.1394245101 + - 0.8904940941 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index 19955c9852..c26af7f069 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.80647067748289 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3389227885 + - -0.7958086759 + - 0.1817811689 + - - -9.6864e-06 + - 0.2316583122 + - -0.4403485895 + - - -8.73335e-05 + - 1.4670823696 + - 0.3837136467 + - - 1.3390102333 + - -0.7956735169 + - 0.1817838424 + - - -2.2688096307 + - -0.2854189559 + - -0.0598268917 + - - -1.3137815543 + - -1.770373577 + - -0.3054517883 + - - -1.2363510088 + - -0.8915951329 + - 1.262510951 + - - 1.2364533246 + - -0.8914611372 + - 1.2625154984 + - - 1.313966553 + - -1.7702482733 + - -0.3054376947 + - - 2.2688512977 + - -0.2852017195 + - -0.0598318843 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index f41bcbbe26..4bc435c3f8 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.1235695504656342 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2062871683 + - -0.2236113867 + - 0.0201415408 + - - 3.678e-07 + - 0.5671221547 + - -0.1484960502 + - - -1.2062862461 + - -0.2236122579 + - 0.0201415628 + - - 2.0839867187 + - 0.4182630543 + - -0.0495585481 + - - 1.2464265781 + - -0.7678049169 + - 0.976064861 + - - 1.2697315837 + - -0.9612949682 + - -0.7822465919 + - - 2.1952e-06 + - 1.3351451938 + - 0.5092506405 + - - -1.2698698062 + - -0.9611221318 + - -0.7823958418 + - - -1.2463115367 + - -0.7680058455 + - 0.9759558008 + - - -2.0839738406 + - 0.4183063989 + - -0.0492965906 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index ca380e863a..386ee63ddd 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -73,6 +73,40 @@ calculated_data: - N - N - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.80541273340086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6662469432 + - -0.1024431763 + - 0.0337055878 + - - 0.5312424355 + - -0.0246328553 + - -0.1148088199 + - - 0.3380517243 + - 0.0907318637 + - -1.9470706107 + - - 1.4162228077 + - 0.0495853245 + - -2.3368879394 + isotopes: + - 16 + - 14 + - 14 + - 16 + symbols: + - O + - N + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index d26c5002db..d3790a1c5d 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -106,6 +106,55 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.27003535463507 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1213546653 + - -0.9789211101 + - 0.733589161 + - - 1.2162480436 + - 0.0160538987 + - 0.0986491089 + - - 2.1273759881 + - 0.5468304736 + - -0.4349737908 + - - 0.0010243956 + - 0.8315921845 + - -0.0041305651 + - - -1.2162957891 + - 0.0172598223 + - -0.0989140083 + - - -1.126073394 + - -0.9778441305 + - -0.7341848608 + - - -2.1236398777 + - 0.5491930766 + - 0.4399318427 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index a9f442a144..9c3152949b 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -95,6 +95,50 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.299110727854915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3127608414 + - -1.0880721679 + - 0.0 + - - 0.8549272279 + - 0.0008706665 + - 0.0 + - - 1.3103984456 + - 1.0908043638 + - 0.0 + - - -0.8547008155 + - -0.0009821621 + - 0.0 + - - -1.3101699475 + - -1.0909160089 + - 0.0 + - - -1.3125336038 + - 1.0879603244 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index b809b7689f..efa653b002 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -84,6 +84,45 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.70403447220539 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5695749504 + - -1.2202544315 + - 0.0 + - - -0.6015885268 + - -0.0273240615 + - 0.0 + - - 0.9921910594 + - 0.7204268002 + - 0.0 + - - 1.7473649258 + - -0.1231020162 + - 0.0 + - - -1.5195671914 + - 0.7368915513 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index a8a57c26d2..3b8f79eacb 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - N - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.24570420291084236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5446495561 + - - 0.0 + - 0.0 + - -0.5446495561 + isotopes: + - 14 + - 14 + symbols: + - N + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index c976834a5b..a437134064 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -62,6 +62,35 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.01879123272408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6837088229 + - 0.1182848894 + - -0.0 + - - -0.8004109657 + - -0.0170472311 + - 0.0 + - - 0.9336171421 + - -0.8099012663 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index 79e54622cd..d0c3b23e51 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -63,6 +63,35 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.001695346750609 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5935271057 + - 0.1246549104 + - -0.0 + - - -0.7135491823 + - -0.0273071381 + - -0.0 + - - 0.9601766126 + - -0.7787821783 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 7ac40df48d..0d6c646609 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -84,6 +84,45 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.577029716386689 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7322483708 + - -3.77563e-05 + - 0.0 + - - -0.4370869929 + - 0.7383586533 + - 0.0 + - - -0.4371656089 + - -0.738315986 + - 0.0 + - - 1.3002652792 + - -5.74595e-05 + - -0.9273244625 + - - 1.3002652792 + - -5.74595e-05 + - 0.9273244625 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index 69e6b2083f..e6552cee3c 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.16748648724060775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5985634757 + - - 0.0 + - 0.0 + - -0.5985634757 + isotopes: + - 16 + - 16 + symbols: + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index 0785585d61..46b6ce0301 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -84,6 +84,45 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.930862904094088 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1689216208 + - -0.1948345624 + - 0.0 + - - -0.0081574712 + - 0.4649594805 + - -0.0 + - - -1.0548633896 + - -0.2059764792 + - 0.0 + - - -0.9822006131 + - -1.2878714868 + - 0.0 + - - -1.9747322464 + - 0.3627310179 + - -0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index ebe8a0eb7d..1453ad9575 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -62,6 +62,35 @@ calculated_data: - S - S - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.68058376705444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2713448285 + - -0.1650143531 + - 0.0 + - - -0.4965411868 + - 0.4420402379 + - -0.0 + - - -1.5496072832 + - -0.5540517697 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 530d62f2b2..85e25d8200 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - S - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.635302374368752 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9410184307 + - - 0.0 + - 0.0 + - -0.9410184307 + isotopes: + - 32 + - 32 + symbols: + - S + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index c2cf65a440..b3d1b47c6d 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.546247977931102 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7618184927 + - 5.4733e-06 + - 1.90321e-05 + - - 0.7618185082 + - -5.2972e-06 + - -1.90041e-05 + - - -1.1583083924 + - 0.0432126439 + - -1.0150849208 + - - -1.1584713443 + - -0.9008158131 + - 0.4700418466 + - - -1.1584091334 + - 0.857634319 + - 0.5448544668 + - - 1.1584723686 + - 0.9006915262 + - -0.4702794688 + - - 1.1584080295 + - -0.8577781862 + - -0.5446283722 + - - 1.158308379 + - -0.0429455461 + - 1.0150962805 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 4f80efead4..e09443bb05 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.709855166639105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.145153312 + - -0.2290607125 + - -2.56166e-05 + - - 0.6341363902 + - 0.4311915931 + - 9.7265e-06 + - - 0.385129012 + - 1.7306794387 + - 3.94539e-05 + - - -0.6341311441 + - -0.4311905956 + - 9.6912e-06 + - - -0.3851388744 + - -1.7306816053 + - 3.92463e-05 + - - -2.1451480173 + - 0.229062083 + - -2.55908e-05 + - - 1.1490449972 + - 2.3839709293 + - 3.27592e-05 + - - -0.581166034 + - 2.0369184588 + - 4.25606e-05 + - - 0.5811466041 + - -2.0369491468 + - 4.35202e-05 + - - -1.1490727226 + - -2.3839529879 + - 3.30716e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index e6a99c2022..104369bf67 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.937011358056425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6302330856 + - -0.349677839 + - -0.0531933421 + - - 0.4914288279 + - 0.6449842747 + - 0.0903788739 + - - -1.1569589469 + - -0.1000888523 + - -0.0791272631 + - - 1.5784981831 + - -0.862384625 + - -1.013250785 + - - 1.5883548003 + - -1.1047650145 + - 0.7329451839 + - - 2.5940295587 + - 0.1584442382 + - 0.0190470855 + - - 0.531515532 + - 1.395142678 + - -0.7000941256 + - - 0.545688384 + - 1.1771032919 + - 1.0390344533 + - - -1.0567147895 + - -0.9339575461 + - 0.9652412056 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 5ddd1c40ea..1b9d25330d 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.40109948274996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2179978232 + - -0.2226390037 + - -2.686e-06 + - - -0.0814557941 + - 0.5480229782 + - 5.8864e-06 + - - -1.1485922342 + - -0.3952140833 + - 7.7864e-06 + - - 1.2825518289 + - -0.8572387543 + - 0.8838356219 + - - 1.282295146 + - -0.8575751274 + - -0.8836180677 + - - 2.0670387049 + - 0.4617682755 + - -0.000256659 + - - -0.1394291808 + - 1.1909137817 + - 0.8852738017 + - - -0.1394322368 + - 1.1909209668 + - -0.8852564723 + - - -1.9835385636 + - 0.0806196767 + - -5.97185e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 824d7160b9..2c7c7e3790 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.775580870004127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1937524318 + - -0.2075912415 + - 0.0 + - - 0.0390200961 + - 0.4413335287 + - 0.0 + - - -1.2019676735 + - -0.1132319923 + - 0.0 + - - 1.2441806427 + - -1.2901860258 + - 0.0 + - - 2.1199429493 + - 0.345777628 + - 0.0 + - - -0.0242137354 + - 1.5218486678 + - 0.0 + - - -1.1208036352 + - -1.0740380554 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index ed8a722a93..8453fe40b5 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.47795817238352 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1752267163 + - -0.2059046348 + - -1.937e-07 + - - -0.2113003312 + - 0.4869782474 + - 1.1655e-06 + - - -1.2428279213 + - -0.3620233531 + - -1.0141e-06 + - - 1.2613756989 + - -0.8457398926 + - 0.8840535765 + - - 1.261224207 + - -0.8459676549 + - -0.8839027099 + - - 2.0033079765 + - 0.5193953552 + - -0.000162375 + - - -0.1834234588 + - 1.1910216712 + - 0.8854155279 + - - -0.1834193639 + - 1.1910356704 + - -0.8854017379 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index ae74cdf4d5..de070a64d4 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -118,6 +118,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.2368556310682197 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1826721286 + - -0.1954070024 + - 8.61e-08 + - - -0.1773440859 + - 0.4787754644 + - -9.833e-07 + - - -1.2499597668 + - -0.3639080302 + - -2.9131e-06 + - - 1.2943711427 + - -0.8234192322 + - 0.8835939676 + - - 1.2941666284 + - -0.8237941003 + - -0.8833530718 + - - 1.9817933632 + - 0.5476151756 + - -0.0002508531 + - - -0.3013022599 + - 1.1553521897 + - -0.864656667 + - - -0.3013189963 + - 1.1552994359 + - 0.8646953125 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index fd9eb7c2f2..5515ba7b7f 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.621921731554876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4883377593 + - -1.0286224261 + - -0.1157693236 + - - 1.7780429486 + - -0.1330499436 + - -0.0179458677 + - - 0.8484582479 + - 1.0105948616 + - 0.1157198881 + - - -0.4330895363 + - 0.7209052916 + - -0.3592885917 + - - -1.1113188117 + - -0.2615111839 + - 0.4196141823 + - - -2.4851653246 + - -0.4604608055 + - -0.1715574405 + - - 1.2376892514 + - 1.8406832886 + - -0.4717552291 + - - 0.8348142142 + - 1.310126464 + - 1.170730384 + - - -0.5405752548 + - -1.1965574503 + - 0.4089860283 + - - -1.174357186 + - 0.0845798383 + - 1.4592527126 + - - -3.0341902854 + - -1.2071269237 + - 0.4022257369 + - - -2.408664146 + - -0.8041868139 + - -1.2026501526 + - - -3.0484669789 + - 0.4721586745 + - -0.1570800547 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index 9b97c96992..ac67bbe3f7 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.130154385490094 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0307238593 + - -0.5874177918 + - -2.1791e-05 + - - 1.3513973947 + - 0.5547501743 + - -1.41857e-05 + - - 0.0111555635 + - 0.7238959884 + - 5.85589e-05 + - - -0.7775835792 + - -0.4592153952 + - 4.46706e-05 + - - -2.2304262467 + - -0.0491302778 + - -4.78799e-05 + - - 3.1094672022 + - -0.5446358978 + - -0.0001074678 + - - 1.5634001339 + - -1.5606589545 + - 6.04341e-05 + - - 1.8504976406 + - 1.5157596468 + - -8.48975e-05 + - - -0.5332129362 + - -1.0554936706 + - -0.8853318103 + - - -0.5333065028 + - -1.0554655904 + - 0.8854666894 + - - -2.4613129405 + - 0.5442630416 + - 0.8841930956 + - - -2.4611169066 + - 0.5444465165 + - -0.884217517 + - - -2.8683287673 + - -0.9333032564 + - -0.0002118818 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index f2a02ccc31..bf88d71c3f 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -104.21329460455144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1347231523 + - -0.8756549902 + - -8.1136e-06 + - - 1.0316661001 + - 0.1434792673 + - -0.0001828413 + - - -0.1761977158 + - -0.4469538643 + - 0.0002270548 + - - -1.3036665862 + - 0.4484792436 + - 0.0007872741 + - - -2.5530803819 + - -0.3972167884 + - -0.000536793 + - - 1.1830862021 + - 1.3371752545 + - -0.0004114014 + - - 2.0486313255 + - -1.5110387206 + - 0.8809402801 + - - 3.0941985581 + - -0.3684872053 + - -0.0033635696 + - - 2.0447992939 + - -1.5160782173 + - -0.8768699834 + - - -1.2421638885 + - 1.0904753287 + - -0.8784146355 + - - -1.2427541237 + - 1.0885200082 + - 0.8814657568 + - - -2.5914907863 + - -1.0340581758 + - 0.8829640204 + - - -3.4331633094 + - 0.2462400098 + - 2.3974e-05 + - - -2.5910186649 + - -1.0318645433 + - -0.8856282273 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index cb49269120..527c5ea4ed 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -121.01168243075045 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8154073481 + - -0.0294845556 + - -0.4741094458 + - - 1.5974497442 + - 0.8246756476 + - -0.217470522 + - - 0.8354233308 + - 0.2738179108 + - 0.8950735924 + - - -0.4992486754 + - -0.5292109409 + - 0.5746645551 + - - -0.2997433763 + - -1.3519017262 + - -0.6027160253 + - - -1.3280937782 + - 0.7865016604 + - 0.0568496127 + - - -2.5961673027 + - 0.4679763817 + - -0.5303688204 + - - 3.4242422536 + - -0.1130251009 + - 0.425863023 + - - 2.518077141 + - -1.0267845713 + - -0.7944499882 + - - 3.42210813 + - 0.4234682278 + - -1.2598315534 + - - 0.9562276551 + - 0.8859115596 + - -1.0950154836 + - - 1.8599872884 + - 1.8335836149 + - 0.0949781388 + - - -2.460731739 + - -0.1043289606 + - -1.4469690224 + - - -3.0738042585 + - 1.4186001387 + - -0.7490179476 + - - -3.2189558131 + - -0.096397456 + - 0.1678452422 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index 457676f91a..eaacbe1098 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.389199045141428 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4490329835 + - -0.2120902314 + - 0.7039671881 + - - -1.5019571883 + - -0.8455722249 + - -0.305553331 + - - -0.6354689954 + - 0.1629401388 + - -1.0519500906 + - - 0.4653074255 + - 1.1647134538 + - -0.0178049184 + - - 1.4539759313 + - -0.1149627291 + - 0.7958368401 + - - 2.2370828641 + - -1.0074486356 + - -0.1534556568 + - - -1.8984974371 + - 0.3339079988 + - 1.4700455595 + - - -3.0614079893 + - -0.9686560194 + - 1.1953665211 + - - -3.120090093 + - 0.4964315879 + - 0.213584036 + - - -2.0756979982 + - -1.4046761788 + - -1.0505631802 + - - -0.8633496578 + - -1.5807135001 + - 0.1919151132 + - - -0.0478846417 + - -0.3330906707 + - -1.8250942563 + - - -1.2657319044 + - 0.8990277172 + - -1.5560720404 + - - 2.1316194289 + - 0.4466806943 + - 1.4400871417 + - - 0.8147677522 + - -0.706852885 + - 1.4529850514 + - - 2.8678173479 + - -1.699753771 + - 0.4074131836 + - - 1.5725132612 + - -1.6034289308 + - -0.7800861692 + - - 2.8734253543 + - -0.4114892115 + - -0.807771966 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index 55e3d37516..ceecdacddb 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -107,6 +107,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.11548229979323 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.69136801 + - 0.0002671358 + - -0.0021344628 + - - 0.7909627042 + - 4.424e-06 + - -0.0162429431 + - - -1.1018398216 + - -0.8759110152 + - -0.5069422397 + - - -1.1014254411 + - 0.8927532757 + - -0.477301776 + - - -1.0878929565 + - -0.0176806527 + - 1.0227712829 + - - 1.3461972151 + - -0.9248376857 + - 0.0357647816 + - - 1.3473928389 + - 0.9240467193 + - 0.0359723869 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index 7d7af88f9d..f720c23b31 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.250571723629935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3055194275 + - 0.0075333942 + - -0.2385289215 + - - 1.6164615977 + - 1.2027256107 + - -0.0903539751 + - - 0.2584182224 + - 1.1921938767 + - 0.1925436007 + - - -0.4333398108 + - -0.0071463837 + - 0.3336670584 + - - 0.2690998692 + - -1.1988871502 + - 0.183475421 + - - 1.6272945034 + - -1.1948161358 + - -0.0997970291 + - - -1.9176632106 + - -0.0138135439 + - 0.5921749765 + - - -2.7243341699 + - 0.0101429276 + - -0.7069061589 + - - 3.3656691518 + - 0.0131346924 + - -0.4571066727 + - - 2.1387473963 + - 2.1456289706 + - -0.19237171 + - - -0.2748941507 + - 2.1291342867 + - 0.3108544497 + - - -0.255392696 + - -2.1415307863 + - 0.2950577381 + - - 2.1581045652 + - -2.1321595154 + - -0.2091100226 + - - -2.1818664462 + - -0.9019743692 + - 1.1703702581 + - - -2.1837367399 + - 0.8512357901 + - 1.2038742238 + - - -2.4891341976 + - -0.8589866299 + - -1.3232872576 + - - -2.4896805855 + - 0.9018251146 + - -1.2901897555 + - - -3.7965548708 + - 0.0060968727 + - -0.5057410833 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index db485dcfac..385f3979c2 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.489568266150814 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4332704117 + - -0.3491516832 + - 0.0781432452 + - - 1.3109193532 + - 0.6296839501 + - -0.2455415293 + - - -0.0096642472 + - 0.2164950613 + - 0.3695425233 + - - -0.6976536387 + - -1.0703613404 + - -0.1460365819 + - - -2.055972543 + - -0.3484069175 + - -0.008649641 + - - -1.2910171739 + - 0.9930545135 + - -0.0074002819 + - - 3.3740193264 + - -0.0512048879 + - -0.385998067 + - - 2.1886559386 + - -1.3520900432 + - -0.2782840408 + - - 2.5971920237 + - -0.4126779127 + - 1.1561660528 + - - 1.5781636886 + - 1.632728492 + - 0.1019294799 + - - 1.1843224997 + - 0.7016295612 + - -1.3313193093 + - - 0.0861729886 + - 0.1676691622 + - 1.4593325812 + - - -0.5495193504 + - -1.9951311582 + - 0.4104881098 + - - -0.4442696087 + - -1.2453186886 + - -1.1948999211 + - - -2.5145894 + - -0.5457924143 + - 0.9607851677 + - - -2.7998909895 + - -0.5106624285 + - -0.7870567009 + - - -1.207621267 + - 1.4033181963 + - -1.0164501075 + - - -1.6319288229 + - 1.7796506184 + - 0.664960349 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index 10d17486f1..d60e5f99b5 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -92.25598241219627 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4337748675 + - -0.5689463503 + - -0.189386208 + - - 0.7296855011 + - 0.5682505199 + - 0.2714698389 + - - -0.6794731348 + - 0.6012837846 + - -0.2693410165 + - - -1.3286679701 + - -0.5707638916 + - 0.2197334596 + - - 0.8760835145 + - -1.3328830074 + - -0.0014709845 + - - 1.2784728967 + - 1.4462452463 + - -0.0696626777 + - - 0.6939521263 + - 0.5886893383 + - 1.367115167 + - - -0.6508962093 + - 0.5991278357 + - -1.3633360028 + - - -1.1919687493 + - 1.5060002939 + - 0.074679535 + - - -2.1477729558 + - -0.7067035984 + - -0.2628759837 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 37282607a6..3b42c497bf 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.301453121212013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6611885672 + - -3.70562e-05 + - -2.942e-07 + - - -0.6612091649 + - 6.9685e-06 + - -1.558e-06 + - - 1.2285691771 + - 0.9222315681 + - 2.696e-07 + - - 1.2285074693 + - -0.9223436794 + - 3.15e-07 + - - -1.2285284462 + - 0.9223133792 + - -2.1144e-06 + - - -1.2285894549 + - -0.9222618795 + - -2.1597e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index e7baacccc0..ae85a83883 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.8451327506569957 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4566816205 + - -0.55721054 + - -0.2378641541 + - - 0.7220187695 + - 0.5878878419 + - 0.2856307093 + - - -0.6787614009 + - 0.6016838034 + - -0.2988580451 + - - -1.4086680564 + - -0.5922430049 + - 0.1344081004 + - - 2.3416550197 + - -0.6749474385 + - 0.2375676106 + - - 0.9055134845 + - -1.3936738663 + - -0.0811777742 + - - 1.237817083 + - 1.506875187 + - -0.0019009384 + - - 0.6404762575 + - 0.5939765515 + - 1.384075191 + - - -0.5971844656 + - 0.5698676515 + - -1.3868249282 + - - -1.1777565366 + - 1.5397044132 + - -0.02656238 + - - -1.7043215675 + - -0.4992364357 + - 1.0990017897 + - - -2.2418384353 + - -0.7338211192 + - -0.4206221802 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index 4a7e75e502..473b4feebc 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.20332064905857 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8385305108 + - 0.1462125936 + - -1.4848e-06 + - - -0.6128109178 + - -0.0253179394 + - 5.3562e-06 + - - 1.6891031 + - -0.5176296134 + - 5.50131e-05 + - - -0.9596936486 + - -0.5757807033 + - -0.8835642333 + - - -1.123504696 + - 0.9404184531 + - -0.001997899 + - - -0.9602223135 + - -0.5723760615 + - 0.885483891 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index 4b88d36f8f..30fa3e0c1d 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -85,6 +85,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.5059538343408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.929652233 + - 5.357e-07 + - -0.0362123409 + - - 0.5008331565 + - 4.195e-07 + - -0.0235073132 + - - 0.5568567009 + - -1.24597e-05 + - 1.091699997 + - - 1.0080278444 + - -0.9101051383 + - -0.3666999612 + - - 1.0080299139 + - 0.9101118668 + - -0.3666821116 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 6f02280372..d870974c6c 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -73,6 +73,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.704804046644254 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2527743045 + - -0.118555733 + - -0.0 + - - 0.0071312074 + - 0.0194558112 + - 0.0 + - - -1.2121321701 + - 0.0142070554 + - 0.0 + - - 2.1376242891 + - 0.4809430877 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index 50a52651c8..fb9a3072a8 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -73,6 +73,40 @@ calculated_data: - C - F - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.964098853197708 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.341e-07 + - 1.0176e-05 + - 1.2865480939 + - - 4.52e-08 + - -2.99339e-05 + - 0.0958185941 + - - 2.77e-08 + - 1.06908e-05 + - -1.1824789093 + - - 8.839e-07 + - 2.23298e-05 + - 2.348110056 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index 2705869c23..4b5c6787a1 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.780091333138433 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8239588795 + - 2.786e-06 + - 0.0 + - - 1.1285148646 + - 1.2012836915 + - 0.0 + - - -0.2589880512 + - 1.2109129864 + - 0.0 + - - -0.9216314357 + - -2.1989e-06 + - 0.0 + - - -0.2589854051 + - -1.2109154257 + - 0.0 + - - 1.128517746 + - -1.2012817308 + - 0.0 + - - -2.270677204 + - -3.55e-08 + - 0.0 + - - 2.9057635912 + - 3.6366e-06 + - 0.0 + - - 1.6674434771 + - 2.1396541668 + - 0.0 + - - -0.8264484929 + - 2.1313698765 + - 0.0 + - - -0.8264360389 + - -2.1313786607 + - 0.0 + - - 1.6674527115 + - -2.1396493507 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index a11aa949c2..4c657ce8f7 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -63,6 +63,35 @@ calculated_data: - F - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.974545930622439 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1686754738 + - -0.1720594637 + - 0.0 + - - -0.2293151158 + - 0.5096459993 + - -0.0 + - - -1.0854447922 + - -0.3160791027 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index 63dab9c8b6..71ced9665a 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.22834167270813 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1893143134 + - -0.2231781463 + - 1.073e-07 + - - -0.1054203043 + - 0.5477485097 + - 1.387e-07 + - - -1.1829119402 + - -0.3397906554 + - -3.56e-08 + - - 2.0319664702 + - 0.4700412254 + - -1.1298e-05 + - - 1.2603724298 + - -0.8538353248 + - -0.8856706385 + - - 1.2603836867 + - -0.8538204139 + - 0.8856805572 + - - -0.2049398856 + - 1.1741540538 + - 0.8880790846 + - - -0.2049392941 + - 1.174154178 + - -0.8880788611 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 7d97e80d70..d77f735291 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -84,6 +84,45 @@ calculated_data: - F - F - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -168.10863670335937 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.96197e-05 + - 6.0686e-06 + - -0.3404162589 + - - 0.5922936992 + - -1.1030419345 + - 0.1285860954 + - - -1.2514445101 + - 0.0386180764 + - 0.1286255866 + - - 0.6591969384 + - 1.0644059891 + - 0.1286066845 + - - -0.0001174294 + - 0.000124409 + - -1.4298677447 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index 97f87524cc..cd7e286631 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -63,6 +63,35 @@ calculated_data: - F - C - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.55864275473954 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0961001352 + - -0.1219899955 + - -0.0 + - - -0.1243830418 + - 0.402918809 + - 0.0 + - - -1.1398253707 + - -0.1649503617 + - -0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index 8089dc17a4..ae1b757c31 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -63,6 +63,35 @@ calculated_data: - C - F - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.57329203163354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.698924052 + - 0.1880695004 + - -0.0 + - - -0.589667521 + - -0.0305172095 + - -0.0 + - - 1.1134633771 + - -0.8537621163 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index dd9f054633..f80976134a 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - C - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.400974234181355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7628949559 + - - 0.0 + - 0.0 + - -0.5085966373 + isotopes: + - 12 + - 19 + symbols: + - C + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 64f3446b1b..75f262b7ed 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - O - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.86335668208055 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7075799232 + - - 0.0 + - 0.0 + - -0.6289599317 + isotopes: + - 16 + - 19 + symbols: + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index 8b8a044413..9ede443b3f 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -74,6 +74,40 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 224.96234199269188 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5240511022 + - - -2.6e-09 + - 0.0 + - -0.6625191154 + - - 0.9703917662 + - -0.0 + - 1.0779231785 + - - -0.9703917662 + - 0.0 + - 1.0779231785 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 17b1c31318..633a510471 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -73,6 +73,40 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.779746513536818 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5262594264 + - - 0.0 + - 0.0 + - -0.671853413 + - - 0.9388572259 + - -0.0 + - 1.1086353452 + - - -0.9388572259 + - 0.0 + - 1.1086353452 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 161fc42b1d..c3207c0ebe 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -73,6 +73,40 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.73349788004751 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6e-09 + - -0.0 + - 0.315739131 + - - -1.1325245047 + - 0.0 + - -0.208989239 + - - 1.1325245044 + - -0.0 + - -0.2089892383 + - - 0.0 + - 0.0 + - 1.4493930322 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index 7028282866..e9bac3a0df 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -84,6 +84,45 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.67777853167632 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1303557232 + - -0.4013866813 + - 0.0001811821 + - - -1.1248375088 + - 0.2619470115 + - 6.07376e-05 + - - 1.1177135296 + - 0.0891442936 + - 0.0003975452 + - - -0.1024355212 + - -1.4971780893 + - 0.0001313048 + - - 1.0470069674 + - 1.0569030528 + - 0.000434294 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index 0bbdcb2e79..f8b51a1682 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -62,6 +62,35 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.7610480497264183 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6011486806 + - 0.2101636463 + - -0.0 + - - -0.6052985755 + - -0.0543176378 + - -0.0 + - - 1.2354965208 + - -0.8264407754 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 14a3ca4b5a..c9e488e896 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -73,6 +73,40 @@ calculated_data: - O - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.69404781890682 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6805316082 + - -0.4275306649 + - 0.0 + - - 1.5811003189 + - 0.3312352719 + - 0.0 + - - -1.0121464424 + - 0.0784560053 + - 0.0 + - - 0.7502095549 + - -1.5209162855 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 7d43d67fab..811634231e 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -73,6 +73,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.53961588249265 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0864164063 + - -0.1950138182 + - -0.0 + - - -0.1288936087 + - 0.3778991738 + - 0.0 + - - -1.1235163202 + - -0.2473131548 + - 0.0 + - - -0.0162554426 + - 1.4662345598 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index 9c35a77d72..f9e4f976a3 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -63,6 +63,35 @@ calculated_data: - C - H - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.05197535589341 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5585069035 + - -0.1738753065 + - -0.0 + - - 1.3594785412 + - 0.6143559264 + - -0.0 + - - -0.5888149952 + - 0.053611989 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index 942911abc3..de56bb2b75 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -74,6 +74,40 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.63491335478898 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.072280608 + - -0.2401843842 + - -6.1972e-06 + - - -1.1662906994 + - 0.2323796667 + - 6.9326e-06 + - - 1.1413879928 + - 0.1247480449 + - 3.814e-06 + - - 0.0971851128 + - -1.3790409216 + - -3.77492e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index d37df867e8..74cedea8a4 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -73,6 +73,40 @@ calculated_data: - N - C - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.55427568306247 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0807498924 + - -0.1226126087 + - 0.0 + - - -0.2380625103 + - 0.0277708666 + - 0.0 + - - -1.4036097197 + - 0.001629888 + - 0.0 + - - 1.4420967515 + - 0.7767254756 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 4f5f322092..f78a1682b8 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.757665207934345 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0908622992 + - -9.6799e-06 + - 0.0 + - - 0.7594960912 + - -2.05273e-05 + - 0.0 + - - -0.1270305245 + - 1.1758489247 + - -1.7e-09 + - - -1.3956219311 + - 0.7369808092 + - 0.0 + - - -1.3956553435 + - -0.7369441613 + - 0.0 + - - -0.1270746735 + - -1.1758625031 + - 0.0 + - - 2.6530768115 + - 0.9253173605 + - 0.0 + - - 2.6531304582 + - -0.9253046864 + - 0.0 + - - 0.2169195871 + - 2.1989245974 + - 0.0 + - - -2.2848999144 + - 1.3499289009 + - 0.0 + - - -2.2849434963 + - -1.3498786214 + - 0.0 + - - 0.2168610475 + - -2.1989447248 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index fc2f6a0af8..9293148a1f 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.719200492859653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0002689359 + - -1.154637392 + - -2.5e-09 + - - -1.0888252423 + - -0.3448967134 + - 0.0 + - - -0.7169224507 + - 0.9532303875 + - 0.0 + - - 0.7164210419 + - 0.9536294429 + - 0.0 + - - 1.0890230185 + - -0.344403055 + - 0.0 + - - -2.0433100034 + - -0.8404612695 + - 0.0 + - - -1.3742862615 + - 1.8056247681 + - 0.0 + - - 1.3735602203 + - 1.8062528917 + - 0.0 + - - 2.0437063521 + - -0.8396776267 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index 038e57a259..510bf9185e 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -95,6 +95,50 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.00168813731912 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7134656017 + - -0.1710442007 + - 0.0 + - - 0.6547465874 + - 0.3904911309 + - -0.0 + - - -0.6547484879 + - -0.3904964098 + - 0.0 + - - -1.7134625261 + - 0.1710489365 + - -0.0 + - - 0.5441106155 + - 1.4897644594 + - -0.0 + - - -0.5441238176 + - -1.4897706727 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index 9f2adc7299..c8477bc02c 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.840858117115655 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7067970477 + - 0.0733862933 + - 0.098963282 + - - -0.7067999582 + - 0.0734996458 + - -0.0988938241 + - - 1.1435156687 + - 0.3227092799 + - -0.7775707808 + - - 1.0545635656 + - -0.8366054923 + - 0.3787645264 + - - -1.0546094308 + - -0.836214572 + - -0.3796016385 + - - -1.1434494302 + - 0.3219092106 + - 0.7779216875 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index c505b39411..9c1df9a340 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.05552585205876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1863163269 + - 0.2657922298 + - 0.0006742138 + - - 0.8585163558 + - 0.6944452672 + - -0.0014049962 + - - -0.1733046361 + - -0.1851669176 + - -0.0003628965 + - - 0.1695777586 + - -1.480636089 + - -0.0001403866 + - - -1.74875481 + - 0.3619944035 + - 0.000292062 + - - 2.6643784139 + - 0.5986272464 + - 0.8287961766 + - - 2.6669983125 + - 0.5994053221 + - -0.8255822899 + - - 0.6138798698 + - 1.6717261975 + - 0.0004531278 + - - -0.5663780322 + - -2.1613070886 + - 0.0003037572 + - - 1.1401531239 + - -1.7465704828 + - -0.0003682026 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index 15d520fed5..db2c9295e9 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -85,6 +85,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.45215980269318 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5923984926 + - -0.024380524 + - 0.0688270747 + - - -0.735124387 + - 0.1512798258 + - -0.0221232974 + - - 1.0153268165 + - -0.9035355915 + - -0.194845481 + - - 1.1324290387 + - 0.7954297054 + - -0.1548115621 + - - -1.1486745946 + - -0.7801892265 + - 0.0227306018 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index dd41b1d50d..3bafbd630d 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -73,6 +73,40 @@ calculated_data: - N - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.40571681631828 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117101151 + - -0.1397533404 + - 0.0 + - - -0.1113990397 + - 0.0172400302 + - -0.0 + - - -1.2298787004 + - 0.012222854 + - -0.0 + - - 1.5692361236 + - 0.7720331939 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index dc572cb397..751eee0e77 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.17067596826322 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0710595236 + - - 0.0 + - 0.0 + - -1.2080119006 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index b035486e9b..8de256f0c8 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -62,6 +62,35 @@ calculated_data: - C - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.50141250818372 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 2.4769e-06 + - -0.4959063589 + - - -0.0 + - -1.0244e-06 + - 0.6483122641 + - - -0.0 + - -7.6906e-06 + - -1.5627476955 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 5a04dbd1cb..5a953aefbc 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - F - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.69188535504162 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0923622076 + - - 0.0 + - 0.0 + - -0.8312598688 + isotopes: + - 19 + - 1 + symbols: + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index e53c43becc..75534470c7 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -62,6 +62,35 @@ calculated_data: - C - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.384094713619504 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -8.41134e-05 + - 0.7357997181 + - - 0.0 + - 0.0001561952 + - -0.4272179527 + - - -0.0 + - -0.0005886861 + - -1.4242726397 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index 0061674a4c..b26cf09ca4 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -73,6 +73,40 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.218241959166146 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7075051338 + - -0.1127480467 + - -0.0597311666 + - - 0.7075051338 + - 0.1127480467 + - -0.0597311666 + - - -1.0147027503 + - 0.6289117891 + - 0.477849273 + - - 1.0147027503 + - -0.6289117891 + - 0.477849273 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index d5455c234b..efb841fa24 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -62,6 +62,35 @@ calculated_data: - S - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.837592830693228 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1030486621 + - - -0.9654222015 + - -0.0 + - -0.8243890478 + - - 0.9654222015 + - 0.0 + - -0.8243890478 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 954113187b..61d1ca5e3b 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.974547894102106 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1072197758 + - - 0.0 + - 0.0 + - -0.8577582061 + isotopes: + - 16 + - 1 + symbols: + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index a69ad469b9..87495cb60f 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -74,6 +74,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.884791874066906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1149895385 + - -0.0179666658 + - -0.0 + - - -0.1348758805 + - 0.4214282757 + - 0.0 + - - -1.1522067905 + - -0.1738060997 + - 0.0 + - - 1.1069932986 + - -0.9943875306 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 1fdf79cb06..80a734404a 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.139577001279726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1082169676 + - - 0.0 + - 0.0 + - -0.8657357406 + isotopes: + - 16 + - 1 + symbols: + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 0bda63eb58..7a5f4351f2 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.683606118373316 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6829283215 + - -1.50732e-05 + - -0.1524625073 + - - 0.7182161335 + - 1.71124e-05 + - 0.1399041009 + - - -1.042798201 + - -0.8113202521 + - 0.3408828255 + - - -1.0428018053 + - 0.8113814084 + - 0.340730028 + - - 1.1203691891 + - -9.25432e-05 + - -0.7336081096 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index 171f24e83f..e84a057167 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -85,6 +85,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.9199750218163563 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6818983997 + - -0.0270917972 + - 0.0510188203 + - - -0.6684498835 + - 0.1261120608 + - -0.0173938942 + - - 1.2381600256 + - 0.8852314293 + - -0.0815782817 + - - 1.1149271297 + - -0.9992505665 + - -0.1331047464 + - - -1.0968784858 + - -0.7323265657 + - 0.04772126 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index c4c5990af6..d3172255a2 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -74,6 +74,40 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.143222144872457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7040430081 + - 0.2255010502 + - 0.0 + - - -0.5454750739 + - -0.1551391827 + - -0.0 + - - 1.2483106628 + - -0.7439862888 + - -0.0 + - - -1.1087681207 + - 0.6320934495 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index 4d94cc182c..24ab82b29f 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 169.788559642202 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6230339425 + - -0.0337649067 + - -0.0 + - - -0.6094021341 + - 0.1306457625 + - -0.0 + - - 1.0676936318 + - -1.029567246 + - 0.0 + - - 1.2227694436 + - 0.8745376926 + - -0.0 + - - -1.1534496578 + - -0.6875471058 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index 124f4cc299..c28c2e3692 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -73,6 +73,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.36157233025867 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1043463203 + - 0.111810805 + - 0.0 + - - -0.1109514145 + - -0.01009522 + - -0.0 + - - -1.2303854134 + - -0.0172775537 + - -0.0 + - - 1.6740212322 + - -0.6956946902 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index 3b33b5426d..cee0dfeb74 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -62,6 +62,35 @@ calculated_data: - O - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.289348703786654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0843886344 + - 0.1180619174 + - -0.0 + - - -0.5918457557 + - -0.0084787924 + - -0.0 + - - 1.3862687711 + - -0.800355868 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 7e84a53020..3363e7b005 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -62,6 +62,35 @@ calculated_data: - O - F - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.270341697358017 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6900668133 + - 0.1201402477 + - -0.0 + - - -0.7171047545 + - -0.0157446558 + - 0.0 + - - 0.933408284 + - -0.8194200796 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index dacf985660..9a55bbd123 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - O - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.85968752958231 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7917354693 + - - 0.0 + - 0.0 + - -0.7037648616 + isotopes: + - 16 + - 19 + symbols: + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index d67c0815b7..a15b65acc2 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.44070462472122 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1296151357 + - - 0.0 + - 0.0 + - -0.90730595 + isotopes: + - 14 + - 1 + symbols: + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index 2a79dd1c94..da9d0f247a 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -74,6 +74,40 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.70949770466571 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6317504157 + - 0.1228336563 + - -0.0 + - - -0.5845546646 + - 0.1000737871 + - -0.0 + - - 1.4059020891 + - -0.6548223429 + - 0.0 + - - -1.104521931 + - -0.7826961045 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index d32a80b043..d4cf47cf79 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.6860835516406154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2695768858 + - -0.6763774882 + - -1.8336e-06 + - - 6.12e-08 + - 0.1251782042 + - -9.3484e-06 + - - -6.8987e-06 + - 1.4523625993 + - -1.517e-07 + - - -1.2695703268 + - -0.6763881262 + - 1.9974e-06 + - - 1.3128250555 + - -1.3286692718 + - -0.876086718 + - - 1.314506396 + - -1.3257331295 + - 0.8781902795 + - - 2.1505532613 + - -0.0362567623 + - -0.0018831419 + - - -0.9246552818 + - 2.0163467271 + - 0.0001800235 + - - 0.9246340063 + - 2.0163589891 + - -0.0001620549 + - - -2.150551245 + - -0.0362731163 + - 0.0015586903 + - - -1.3143518578 + - -1.3259962469 + - -0.8780096912 + - - -1.3129586631 + - -1.3284283242 + - 0.8762686304 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index b45cebb224..6489d31725 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -73,6 +73,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.520762402612256 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1577693359 + - -0.1238307159 + - 0.0 + - - -0.044812105 + - 0.0175475058 + - -0.0 + - - -1.2061907506 + - 0.0154433113 + - 0.0 + - - 1.8140132832 + - 0.6379834857 + - -0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index 03e3ca6f91..af75d5ff3f 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -73,6 +73,40 @@ calculated_data: - N - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.20830076104824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -8.37013e-05 + - 1.1723919822 + - - 0.0 + - 8.50498e-05 + - 0.0219533991 + - - -0.0 + - -2.87182e-05 + - -1.1777193566 + - - 0.0 + - 0.0001366049 + - 2.2337291662 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 371b03e37f..8bf3cf4b9c 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.12535270992921 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.646302204 + - -1.3956354157 + - 4.93628e-05 + - - -0.5175141763 + - 0.099892497 + - 2.36944e-05 + - - -1.5830743665 + - 0.899417151 + - -7.91872e-05 + - - 0.8312778125 + - 0.684411271 + - 0.0001097763 + - - 1.9670214037 + - -0.0055668525 + - -8.80857e-05 + - - -1.6930575423 + - -1.6946214471 + - -0.000173875 + - - -0.1636643346 + - -1.8286231476 + - -0.8786732674 + - - -0.1640599076 + - -1.8285259995 + - 0.8790396278 + - - -2.589760542 + - 0.5013709482 + - -0.0001754992 + - - -1.4740115877 + - 1.9771740295 + - -8.01944e-05 + - - 0.870493071 + - 1.7696591372 + - 0.0003259513 + - - 1.9807544944 + - -1.0883042076 + - -0.0003212893 + - - 2.9248555325 + - 0.4967587825 + - -3.48183e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index b0673cf6ce..b626cdbc47 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -84,6 +84,45 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.451499359634985 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.2058575763 + - - 0.0 + - 0.0 + - -0.1030918521 + - - 0.0 + - 0.0 + - -1.2599815853 + - - 0.9409077998 + - 0.0 + - 1.7316312006 + - - -0.9409077998 + - 1.805e-07 + - 1.7316312006 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index 1da748f374..a8a88cdfa4 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -106,6 +106,55 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.44506185614996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1872042064 + - -0.5892222772 + - 0.0 + - - 1.2187839119 + - 0.0225855867 + - 0.0 + - - 5.331e-07 + - 0.8363610345 + - 0.0 + - - -1.2188047289 + - 0.0226210074 + - 0.0 + - - -2.1871918639 + - -0.5892391174 + - 0.0 + - - 1.68374e-05 + - 1.4799133529 + - -0.8807529167 + - - 1.68374e-05 + - 1.4799133529 + - 0.8807529167 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index f1a33c53ea..8f9e97a66e 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -72.34373337315608 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3388410666 + - 0.0 + - 0.9799468426 + - - 1.1765606731 + - 0.0 + - 0.302415749 + - - 1.2082537354 + - 0.0 + - -1.0780435511 + - - 0.0 + - 0.0 + - -1.7601344244 + - - -1.2082537354 + - -1.72e-08 + - -1.0780435511 + - - -1.1765606731 + - -6.45e-08 + - 0.302415749 + - - -2.3388410666 + - 3.75e-08 + - 0.9799468426 + - - 0.0 + - 0.0 + - 1.0254841168 + - - 2.1577895972 + - 0.0 + - -1.5936852714 + - - 0.0 + - 0.0 + - -2.8419816317 + - - -2.1577895972 + - 7.85e-08 + - -1.5936852714 + - - 0.0 + - 0.0 + - 2.105738663 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index 3b31c7c2b5..f11b3b13eb 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.237218211782285 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.5777e-05 + - 2.2429e-06 + - 1.25003e-05 + - - -0.2144461387 + - -0.8913654053 + - -0.5856307938 + - - -0.5317227304 + - -0.0523123193 + - 0.9476202669 + - - 1.070011562 + - 0.0622894796 + - 0.1871896801 + - - -0.324057355 + - 0.8813747877 + - -0.5492541546 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 8c98002e96..533fb46d4f 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.216626395723565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1495351868 + - -0.0198500478 + - 3.9787e-06 + - - -0.6592572478 + - 0.0866795386 + - 1.0498e-06 + - - 1.5171529942 + - -0.5205443126 + - 0.8917568973 + - - 1.5170887799 + - -0.5212561638 + - -0.891374127 + - - 1.5172108505 + - 1.0043411913 + - -0.0004283536 + - - -0.9005477806 + - -1.2303130457 + - 4.914e-06 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 7b039f3ce2..3e362872a3 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -73,6 +73,40 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.68351983318974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.61274e-05 + - 1.82073e-05 + - -0.1484052646 + - - 0.344760323 + - -0.9545212294 + - 0.2967708666 + - - -0.9991067171 + - 0.1787229703 + - 0.2968440109 + - - 0.6544431582 + - 0.7756890156 + - 0.2968167098 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index 481f283fff..85855e094f 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.623985003490176 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5841160363 + - -0.0289243928 + - 0.0 + - - -0.6643464052 + - 0.1546970861 + - -1.5e-09 + - - 1.2439644037 + - 0.8372937182 + - 0.0 + - - 1.0640097685 + - -1.0110226802 + - 0.0 + - - -1.1622455536 + - -0.7356042841 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index fedc43ec4b..88e7215479 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.56910049246423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6645920876 + - -0.0203784853 + - 8.151e-07 + - - -0.7468365293 + - 0.1223609799 + - 1.2417e-06 + - - 1.0241890919 + - -0.5439739355 + - 0.8902419114 + - - 1.0839109172 + - 0.9834889437 + - -0.0002060557 + - - 1.0241493608 + - -0.5443176426 + - -0.8900523883 + - - -1.1451096614 + - -0.7518142932 + - 1.7079e-06 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index f5ac29c414..8eeef39dd8 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.583341136508423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5455214909 + - -2.676e-06 + - 1.9934e-06 + - - 0.7952412615 + - 1.7818e-05 + - -1.35605e-05 + - - -1.0295882052 + - -0.6658617435 + - -0.7748761538 + - - -1.0297854046 + - 1.0040287138 + - -0.1890695115 + - - -1.0294275369 + - -0.3382934586 + - 0.9640421892 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index 983e1f36ec..95d0f7bde3 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -85,6 +85,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.3401679173213665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5739933176 + - -1.14398e-05 + - -0.0133677092 + - - 0.7894550931 + - -5.3756e-06 + - -0.0072625702 + - - -1.0010866888 + - -0.9074666013 + - -0.4563258459 + - - -0.8695627643 + - 0.0004269137 + - 1.0516133539 + - - -1.0010313862 + - 0.9071513312 + - -0.4569806914 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index d0bb807bc2..b600227539 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.5144531191039095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1413370088 + - -0.6400672172 + - 0.0960228834 + - - 1.2380748635 + - 0.055083936 + - -0.033961046 + - - 0.0602528856 + - 0.9333095461 + - -0.2072852861 + - - -1.0790580166 + - 0.4369205845 + - 0.4324915834 + - - -1.5475586055 + - -0.775530866 + - -0.1353451042 + - - -0.103088903 + - 1.0677524197 + - -1.2834884811 + - - 0.2855879996 + - 1.9041570529 + - 0.2311440801 + - - -1.7913165425 + - -0.6409077683 + - -1.1946662047 + - - -2.4464086661 + - -1.0496069554 + - 0.4095966877 + - - -0.8062836787 + - -1.5734646015 + - -0.0351303157 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 9ac582d3c4..59a635edf7 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.669720575749025 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6349415293 + - -1.8e-08 + - -2.7967e-05 + - - -0.7519099532 + - 2.68e-08 + - -2.6113e-06 + - - 0.9858792446 + - 0.8932867424 + - -0.5153967786 + - - 0.9857823266 + - -0.0001216023 + - 1.0311953487 + - - 0.9858788317 + - -0.8931652728 + - -0.5156072669 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index 6ad5f76ad2..63c908a602 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.75960788086591 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3547645253 + - -0.4009203287 + - 6.524e-07 + - - 0.4736214814 + - 0.732551372 + - -1.34076e-05 + - - -0.8267921295 + - 0.4324993797 + - 1.91618e-05 + - - -1.2841556715 + - -0.6744123649 + - -1.17146e-05 + - - 1.1859780554 + - -1.0105552233 + - -0.8855957171 + - - 2.3596371086 + - 0.0083987989 + - -0.0014519134 + - - 1.187938398 + - -1.0089458236 + - 0.8870866614 + - - -1.417114416 + - 1.3565158858 + - 4.30619e-05 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index 9edada8331..a90bf015fb 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.079209686594748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1205607674 + - -0.2235110839 + - -0.0217779293 + - - -0.0232868127 + - 0.6058374045 + - 0.0196519981 + - - -1.1528679801 + - -0.2709957902 + - 0.1015696084 + - - 1.9653913881 + - 0.4643050459 + - -0.0251862182 + - - 1.135238238 + - -0.8357771916 + - -0.9265516916 + - - 1.1680016381 + - -0.8640358105 + - 0.8603009227 + - - -1.5827575261 + - -0.1021584549 + - -0.7476682889 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index c4d4b56833..e859b2791b 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.350716987823585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4466473529 + - -1.2377706363 + - -1.39574e-05 + - - -0.6097063702 + - -0.0466539593 + - -5.2292e-06 + - - -1.6257953575 + - 0.5789865278 + - 2.81526e-05 + - - 0.5246649707 + - 0.7534088251 + - -4.50397e-05 + - - 1.7479816107 + - 0.0038467002 + - 2.68093e-05 + - - 1.8245118474 + - -0.6135248515 + - 0.8919082928 + - - 1.8243230876 + - -0.6140388883 + - -0.8915100734 + - - 2.5134419091 + - 0.7740635207 + - -0.0002757142 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index b4f896b2e9..1c921834bc 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.645832720325151 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6293830052 + - -0.1346781787 + - -2.41209e-05 + - - 0.3531812208 + - 0.5101402571 + - 2.57007e-05 + - - -0.6715390557 + - -0.434849917 + - 4.09795e-05 + - - -1.7177774441 + - 0.0801356292 + - -3.6362e-05 + - - 2.1723924159 + - 0.172073947 + - -0.8916942377 + - - 1.4957708752 + - -1.2158351894 + - 0.0009376955 + - - 2.1730818543 + - 0.1735726436 + - 0.890699702 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index b52b320c87..129831be7c 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.000215225489434 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9770280044 + - -0.7223124014 + - -0.135842628 + - - 1.3221841472 + - 0.6026636666 + - 0.2332228384 + - - -0.1048992495 + - 0.7068244277 + - -0.2611389129 + - - -0.8835961218 + - -0.2932904222 + - 0.3627583518 + - - -2.2214482476 + - -0.2701841236 + - -0.0703724933 + - - 1.4220562935 + - -1.5571157445 + - 0.2902567689 + - - 2.0022058141 + - -0.8547986892 + - -1.2200519199 + - - 3.0027355027 + - -0.7714882656 + - 0.2309634533 + - - 1.3235242468 + - 0.735236268 + - 1.3180446639 + - - 1.888719434 + - 1.4364567078 + - -0.1896169141 + - - -0.5223130513 + - 1.6976312393 + - -0.0339989316 + - - -0.1401750859 + - 0.5754331193 + - -1.3535020961 + - - -2.7524677206 + - -1.0612556925 + - 0.4548720994 + - - -2.2942364801 + - -0.4469795678 + - -1.1505736161 + - - -2.6984679053 + - 0.6912545866 + - 0.1563268528 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 9bb1ebf10a..bd4ff21a13 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -74,6 +74,40 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.026565669051976 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.3476e-06 + - -5.65681e-05 + - 0.0 + - - -0.9473546937 + - -0.5139237509 + - 0.0 + - - 0.0283042205 + - 1.0771798891 + - 0.0 + - - 0.9190645586 + - -0.5629167295 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index 3671474700..9926175964 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.8620863417707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6104612109 + - -0.0161605303 + - 5.107e-07 + - - -0.8121890396 + - 0.1433369302 + - 1.784e-06 + - - 1.0717145299 + - -0.5431806777 + - -0.8821161383 + - - 1.09692835 + - 0.9750323992 + - -0.0001563646 + - - 1.0717607294 + - -0.5429216648 + - 0.8822517629 + - - -1.2178475973 + - -0.795325386 + - 5.1877e-06 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index 19cd98c364..50a8e68ad5 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.33869946114032 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6258391663 + - -0.0124440418 + - 4.88052e-05 + - - -0.7988418585 + - 0.1529064409 + - 2.10664e-05 + - - 0.961010315 + - -0.5817892712 + - -0.8778619313 + - - 1.1257181275 + - 0.9548124857 + - 0.0018531399 + - - 0.9610689062 + - -0.5853557602 + - 0.8755690194 + - - -1.2109393369 + - -0.7833482894 + - -5.237e-07 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 599dc05231..565d981986 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.518838921500073 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7060102127 + - -5.297e-07 + - 0.0177552676 + - - 0.7482210375 + - -2.947e-07 + - -0.1211063759 + - - -1.115235154 + - 0.8767778765 + - -0.4838896748 + - - -1.0714174799 + - -6.5448e-05 + - 1.0513726399 + - - -1.1152498236 + - -0.8767056043 + - -0.48400599 + - - 1.1502074588 + - 0.8121580617 + - 0.3288693399 + - - 1.1502090122 + - -0.8121596449 + - 0.3288667109 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index cc5272250d..a684f43306 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.13537845666738 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2149825493 + - -3.9001e-06 + - 0.0449957477 + - - -0.7527550034 + - -2.36449e-05 + - -0.3649498427 + - - 0.0530635726 + - -1.1870921926 + - 0.163846212 + - - 1.5202612844 + - -0.7754637341 + - -0.0312441694 + - - 1.5202789812 + - 0.7754584979 + - -0.0311073733 + - - 0.0530408466 + - 1.1871116832 + - 0.1637390951 + - - -2.7359206986 + - 0.8819808428 + - -0.3323101927 + - - -2.3039652764 + - -0.0002606481 + - 1.1348041564 + - - -2.7360771213 + - -0.8817108425 + - -0.3327405775 + - - -0.6853160276 + - -7.36855e-05 + - -1.4605041046 + - - -0.1698031068 + - -1.3103085757 + - 1.2292419689 + - - -0.1962120258 + - -2.1275470851 + - -0.3302936617 + - - 2.1652474348 + - -1.1882483998 + - 0.7443990878 + - - 1.894687396 + - -1.1534533076 + - -0.9839240586 + - - 1.8949716323 + - 1.1536191647 + - -0.9836119547 + - - 2.1650781632 + - 1.1880731941 + - 0.7447823098 + - - -0.1699571138 + - 1.3105334246 + - 1.2290819417 + - - -0.1961760486 + - 2.1274756617 + - -0.3306029314 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index 757e7e035d..b4933904d5 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -84,6 +84,45 @@ calculated_data: - F - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.73042173022279 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5047153108 + - - -1.1015957955 + - 1.7e-09 + - -0.2907624355 + - - 1.1015957955 + - -1.7e-09 + - -0.2907624355 + - - 0.0 + - -0.9112486746 + - 1.1027159012 + - - 2.44e-08 + - 0.9112486746 + - 1.1027159012 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 155bda74b5..f9c848ec96 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -63,6 +63,35 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 92.94754107502273 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1001940936 + - - -0.9992055561 + - -0.0 + - -0.3005822808 + - - 0.9992055561 + - 0.0 + - -0.3005822808 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index 71cc4eea4e..72d335b814 100644 --- a/input/reference_sets/main/Methyleneamidogen anion.yml +++ b/input/reference_sets/main/Methyleneamidogen anion.yml @@ -73,6 +73,40 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.63083599024808 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4878159788 + - - 0.0 + - 0.0 + - -0.749273603 + - - 0.9273314686 + - -0.0 + - 1.1590086897 + - - -0.9273314686 + - 0.0 + - 1.1590086897 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index 013d4dc5df..d54a603b75 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -74,6 +74,40 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.12598794145595 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5007246046 + - - 0.0 + - 0.0 + - -0.7349428539 + - - 0.937474576 + - -0.0 + - 1.0701264898 + - - -0.937474576 + - 0.0 + - 1.0701264898 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index dabccd2914..1020aab3da 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - C - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.23518036103707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1600067534 + - - 0.0 + - 0.0 + - -0.9600405206 + isotopes: + - 12 + - 1 + symbols: + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index 27ffc0d8c8..c017d3139f 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -73,6 +73,40 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 260.99711746356945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.53306e-05 + - -8.41919e-05 + - 0.0 + - - 0.0764720219 + - 1.0875135388 + - 0.0 + - - -0.9805217919 + - -0.4773506151 + - 0.0 + - - 0.9041417539 + - -0.6096577721 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index 0aa9aa0bc1..75ae65d9fe 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.772141267494387 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0390685402 + - -0.2189543143 + - -3.66e-08 + - - -0.0628510854 + - 0.6097213119 + - 3.653e-07 + - - -1.2237163405 + - -0.2781719131 + - -4.49e-08 + - - 1.0573787121 + - -0.8747058337 + - -0.8876988219 + - - 1.9433531315 + - 0.4107253025 + - -1.48787e-05 + - - 1.0573963223 + - -0.8746887729 + - 0.8877113565 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index 2b28c04e0e..b41281cff9 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.813743258393985 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0856953681 + - -0.1816616203 + - -1.2881e-06 + - - -0.1589513623 + - 0.5428342703 + - 2.3287e-06 + - - -1.1728922502 + - -0.2788524566 + - 3.761e-07 + - - 1.1370956855 + - -0.797653417 + - 0.8950223507 + - - 1.1367337814 + - -0.7982449144 + - -0.8946345983 + - - 1.8667472251 + - 0.5740135436 + - -0.0004016624 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 0b03dd1194..b1f6731ffc 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.955864063929756 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7666426522 + - -0.2953445567 + - 0.1777647395 + - - -0.507583215 + - 0.1612890448 + - -0.5078972492 + - - 1.077027075 + - -0.526423158 + - 0.0559445519 + - - 0.3782604217 + - 1.1430786963 + - 0.1534994037 + - - -1.6055048746 + - -0.3710270178 + - 1.2533252076 + - - -2.5757531525 + - 0.4154375044 + - -0.0071465466 + - - -2.0819716418 + - -1.2717526136 + - -0.189265783 + - - -0.5692535249 + - 0.2384086667 + - -1.5874799894 + - - 0.8736348352 + - 1.888747336 + - -0.4536141587 + - - 0.1022078324 + - 1.4688175462 + - 1.1488670766 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index b104827e1a..a79b27dbe8 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -73,6 +73,40 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.37254367817847 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0890928764 + - 0.6135054243 + - -0.0 + - - -6.7373e-06 + - 5.03678e-05 + - 0.0 + - - -1.0759605852 + - 0.6362404292 + - 0.0 + - - -0.0131263961 + - -1.2497899252 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index 27d57297e8..c779861abc 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -84,6 +84,45 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.6340198765564 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.107212639 + - 0.5659242938 + - 0.0 + - - -0.1428426874 + - -0.0354833901 + - 2.3e-09 + - - -0.1434020989 + - -1.2397422511 + - 0.0 + - - -1.053236686 + - 0.728858492 + - 0.0 + - - 1.7153079783 + - -0.1919405469 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index 35b6cd2912..8274ea5f20 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - N - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.016312507510417 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6088353476 + - - 0.0 + - 0.0 + - -0.5327309291 + isotopes: + - 14 + - 16 + symbols: + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index fadfa95f3f..357e0c54be 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - C - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 105.93829462745585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6239793759 + - - 0.0 + - 0.0 + - -0.5348394651 + isotopes: + - 12 + - 14 + symbols: + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 202b825a8d..b5a31c9357 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -62,6 +62,35 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.87039425516673 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4576080186 + - - -1.0613247735 + - -0.0 + - -0.2002035081 + - - 1.0613247735 + - 0.0 + - -0.2002035081 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 4f3e770cb6..5261f40d16 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.783205977884233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2764982757 + - -1.075791438 + - -9.8422e-05 + - - 1.714140828 + - 1.956e-07 + - 3.19e-08 + - - 2.2765034941 + - 1.0757894262 + - 9.82568e-05 + - - 0.2372647081 + - 1.639e-07 + - 1.661e-07 + - - -0.4254927241 + - -1.2135004228 + - 3.62723e-05 + - - -1.8110158333 + - -1.2050692206 + - 4.01447e-05 + - - -2.5006827991 + - 9.928e-07 + - -5.84e-08 + - - -1.8110156675 + - 1.2050703363 + - -4.01617e-05 + - - -0.4254922512 + - 1.2135010756 + - -3.60738e-05 + - - 0.141833995 + - -2.1319050234 + - 6.27994e-05 + - - -2.3525440023 + - -2.1412599478 + - 7.39624e-05 + - - -3.5829800057 + - 1.541e-07 + - -2.775e-07 + - - -2.3525439976 + - 2.141260652 + - -7.43196e-05 + - - 0.1418414585 + - 2.1319013381 + - -6.28015e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index b6278933a6..7eac58f71b 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -63,6 +63,35 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.192827400646564 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3206131058 + - - -1.0919743092 + - -0.0 + - -0.1402682338 + - - 1.0919743092 + - 0.0 + - -0.1402682338 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 9ba84626ff..09ed746bbf 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.114573109148951 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.317777914 + - 0.0003044586 + - -0.0034605072 + - - 0.1722086368 + - 6.233e-07 + - -0.0089350052 + - - 0.7273020422 + - 1.0779285406 + - 0.0023153957 + - - 0.7266853402 + - -1.0782487517 + - 0.0023148665 + - - -1.6542726228 + - -0.9025252683 + - -0.4994101619 + - - -1.6224110331 + - -0.0025367472 + - 1.040362711 + - - -1.6540083768 + - 0.9057925898 + - -0.494686567 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index f5caf38516..9f4d5532cc 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -62,6 +62,35 @@ calculated_data: - O - N - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 232.5785805565155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 6.3e-09 + - -1.1113887148 + - - 0.0 + - -1.44e-08 + - 2.2e-09 + - - 0.0 + - 6.3e-09 + - 1.1113887129 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index ddf6765df5..2c26df185c 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -74,6 +74,40 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.866311198323906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6562271065 + - -1.0171246451 + - 0.0 + - - -0.065232113 + - -0.0001122266 + - 0.0 + - - 0.6560025679 + - 1.0173052856 + - -0.0 + - - -1.2551515756 + - -8.24422e-05 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index 1780dfcb78..93597d67f9 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -62,6 +62,35 @@ calculated_data: - Cl - N - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.015228180385932 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0511932749 + - -0.0615396122 + - -0.0 + - - -0.8002697321 + - 0.5268089954 + - 0.0 + - - -1.5335496935 + - -0.330186195 + - -0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index a82cf0cfbd..cac9b767ca 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -62,6 +62,35 @@ calculated_data: - N - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.342048287007543 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5576985092 + - 0.1576390138 + - -0.0 + - - -0.619966207 + - -0.0410015939 + - -0.0 + - - 1.0558400917 + - -0.7754603451 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index b30451d057..2c9779bfa3 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -73,6 +73,40 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.711284377466768 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1621894841 + - -0.5191791209 + - -0.0 + - - -1.0470027353 + - 0.254871325 + - 0.0 + - - 1.0750223891 + - 0.0700300092 + - -0.0 + - - 0.911169158 + - 1.0350431734 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index ace3b82bc4..4fb5a73dcc 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -62,6 +62,35 @@ calculated_data: - N - N - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.524696483634678 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -3.74502e-05 + - 1.1902010872 + - - -0.0 + - 7.27488e-05 + - 0.0753845873 + - - 0.0 + - -3.08862e-05 + - -1.1073874651 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index 5362f4be39..b38bd2ce0b 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -74,6 +74,40 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.344907723099954 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5385433221 + - -0.0260916563 + - -4.0e-10 + - - 0.7309499368 + - 0.0064543392 + - 8.0e-10 + - - -1.0388981146 + - 0.0655034401 + - -0.87583556 + - - -1.0388981146 + - 0.0655034401 + - 0.87583556 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index f57fa1395a..27d7781f02 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -73,6 +73,40 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.2714168373835975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2470305305 + - -1.3433e-06 + - -3.0e-10 + - - -0.5837965152 + - -1.23e-08 + - 0.0 + - - -1.0695559014 + - 1.0807150106 + - -1.4e-09 + - - -1.0695620252 + - -1.0807121452 + - -1.4e-09 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 2e8303decc..17f1283f88 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -117,6 +117,60 @@ calculated_data: - S - S - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.391080795228085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1860568416 + - -0.8086952063 + - 0.5019390409 + - - 2.1201115103 + - 0.9761449149 + - -0.5019473414 + - - 0.8086596935 + - 2.1859886896 + - 0.5020162627 + - - -0.976105749 + - 2.1200602739 + - -0.5020078637 + - - -2.1860568416 + - 0.8086952063 + - 0.5019390409 + - - -2.1201115103 + - -0.9761449149 + - -0.5019473414 + - - -0.8086596935 + - -2.1859886896 + - 0.5020162627 + - - 0.976105749 + - -2.1200602739 + - -0.5020078637 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 43b191b3a2..58ce4fdf28 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -68.40863242982253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3440798952 + - 0.0 + - 1.7018265093 + - - 0.6924921461 + - 0.0 + - 0.5303488013 + - - 1.392998352 + - 0.0 + - -0.6571908725 + - - 0.6933054141 + - 0.0 + - -1.85652283 + - - -0.6933054141 + - -5.15e-08 + - -1.85652283 + - - -1.392998352 + - -3.87e-08 + - -0.6571908725 + - - -0.6924921461 + - 4.63e-08 + - 0.5303488013 + - - -1.3440798952 + - 4.48e-08 + - 1.7018265093 + - - 2.4741830628 + - 0.0 + - -0.625387434 + - - 1.2376538959 + - 0.0 + - -2.7908341616 + - - -1.2376538959 + - -1.812e-07 + - -2.7908341616 + - - -2.4741830628 + - -6.81e-08 + - -0.625387434 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index 01fa711fc8..23a7fa1975 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.155249460308585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0004859948 + - -1.0658690108 + - 0.0027792537 + - - -1.0338772476 + - -0.0620029019 + - -0.0014942308 + - - -0.0005547527 + - 1.0736363428 + - 0.0014489655 + - - 1.0338721637 + - -0.0609971266 + - -0.0014801832 + - - -1.6584435537 + - -0.1325182408 + - -0.8943591494 + - - -1.6658328674 + - -0.1322079221 + - 0.8860720344 + - - -0.0008644458 + - 1.6978699836 + - 0.8914432737 + - - -0.0008557611 + - 1.704645895 + - -0.8837335061 + - - 1.6658835591 + - -0.1305873447 + - 0.8860948118 + - - 1.6585187734 + - -0.1309048625 + - -0.8943367171 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index 97cdb88ac0..751e0f9629 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.84651141322066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.730794103 + - -0.3731647794 + - -3.3909e-05 + - - 4.6298e-06 + - 0.8477473981 + - 2.4399e-06 + - - -0.7308422162 + - -0.3731304686 + - 1.41581e-05 + - - 1.263924835 + - -0.5909209254 + - 0.9186874998 + - - 1.2638641407 + - -0.590902418 + - -0.9187949608 + - - -1.263922741 + - -0.5908615684 + - 0.9187706675 + - - -1.2639829419 + - -0.590843101 + - -0.9187117593 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index 3c8325c70b..cf72a9e5a8 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -74,6 +74,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.05625806160375 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2556806851 + - -0.1315074788 + - 0.0 + - - -0.0226417922 + - 0.036177769 + - 0.0 + - - -1.1892079766 + - 0.0081051622 + - 0.0 + - - 2.1154304553 + - 0.5071369609 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index 17813fe2a7..b3c6afac7a 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -62,6 +62,35 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 197.83778799590903 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.4905e-06 + - 0.0 + - 0.5137366825 + - - 3.5531e-06 + - 0.0 + - -0.5866090001 + - - 2.85186e-05 + - 0.0 + - 1.6104519057 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index cde2cdea2a..eed56f3ff7 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -73,6 +73,40 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.60866175726844 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.7996e-06 + - 5.84926e-05 + - -0.0755541902 + - - -0.0355211666 + - -0.9398575064 + - 0.2013856593 + - - 0.831957985 + - 0.4389616179 + - 0.2015288096 + - - -0.7964832154 + - 0.5004279478 + - 0.201519053 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index bec606c84d..a6c5a17df1 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -62,6 +62,35 @@ calculated_data: - F - O - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.264245211822829 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0874693878 + - -0.0 + - 0.2642897805 + - - 0.0 + - 0.0 + - -0.5946520242 + - - -1.0874693878 + - 0.0 + - 0.2642897805 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index a2cabc39df..c5149e38d0 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -62,6 +62,35 @@ calculated_data: - O - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.539518265541446 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0616830383 + - 0.0 + - 0.2136329769 + - - 0.0 + - 0.0 + - -0.4272659099 + - - -1.0616830383 + - -0.0 + - 0.2136329769 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index f735f3cf40..449ba7fb34 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -73,6 +73,40 @@ calculated_data: - O - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7629990326107843 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4964319122 + - -0.3121305488 + - -0.1228842213 + - - 0.480942692 + - 0.6497705395 + - 0.0275530788 + - - -1.0289555855 + - -0.1253069115 + - -0.0019372012 + - - 1.6732481184 + - -0.5709024304 + - 0.7955815606 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index ee864b3f04..1f18e568ec 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -84,6 +84,45 @@ calculated_data: - N - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.06726182038258806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2773363026 + - -0.4680932102 + - 6.041e-07 + - - 0.5288525832 + - 0.7284056088 + - -3.543e-07 + - - -0.8214186071 + - 0.540525219 + - 1.02e-07 + - - -1.1587553327 + - -0.5895700895 + - 1.836e-07 + - - 0.5704618252 + - -1.1496150053 + - -4.1811e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 45794657e6..4a17f907f9 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.07798301451895 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1695986437 + - -0.7496438262 + - 0.0 + - - 1.1917768719 + - 0.6456804425 + - 0.0 + - - 9.59072e-05 + - 1.3622731018 + - 0.0 + - - -1.1916771449 + - 0.6458410593 + - 0.0 + - - -1.1697120074 + - -0.7494863042 + - 0.0 + - - -0.0001077826 + - -1.541252139 + - 0.0 + - - 2.1441656327 + - -1.2451496913 + - 0.0 + - - 2.1410308434 + - 1.1804103277 + - 0.0 + - - 0.0001645544 + - 2.4484165875 + - 0.0 + - - -2.1408576676 + - 1.1806962417 + - 0.0 + - - -2.1443502904 + - -1.244847471 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index f21bbd77a8..6035e0045e 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.939722070820302 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8462532073 + - 0.0291754429 + - 6.701e-07 + - - 1.1240013283 + - 1.2124123142 + - -8.27e-08 + - - -0.26341338 + - 1.1912114243 + - -8.763e-07 + - - -0.9321934797 + - -0.0257161683 + - -6.145e-07 + - - -0.2182050337 + - -1.2170505364 + - -4.613e-07 + - - 1.1659317156 + - -1.1821886083 + - 1.545e-07 + - - -2.2953762749 + - -0.1109780771 + - -7.582e-07 + - - 2.9277263605 + - 0.049120721 + - 1.661e-06 + - - 1.6403008579 + - 2.1638362307 + - -1.31e-07 + - - -0.8264592181 + - 2.1182583533 + - -2.1885e-06 + - - -0.7608159304 + - -2.1528654961 + - -4.88e-08 + - - 1.7195227968 + - -2.1124544816 + - 8.433e-07 + - - -2.6715108139 + - 0.7748660786 + - 1.31908e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index 07e4093059..8e229a608f 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.82270628030275 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8199082435 + - 3.3014e-06 + - 0.0 + - - 1.0942295132 + - 1.1930062922 + - 0.0 + - - -0.2862860716 + - 1.2056686253 + - 0.0 + - - -1.0713479953 + - -1.2124e-06 + - 0.0 + - - -0.2862788624 + - -1.2056675295 + - 0.0 + - - 1.0942360746 + - -1.1930053337 + - 0.0 + - - -2.3362615933 + - -4.0007e-06 + - 0.0 + - - 2.9035806607 + - 6.3978e-06 + - 0.0 + - - 1.629284426 + - 2.1402567066 + - 0.0 + - - -0.8294225548 + - 2.145642044 + - 0.0 + - - -0.8294107019 + - -2.1456442555 + - 0.0 + - - 1.6292955038 + - -2.1402537477 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index bde5b9533d..97c4e667d1 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -162,6 +162,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.259715299505341 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7718368497 + - 4.0376e-06 + - 0.0 + - - 1.0795044982 + - 1.220280654 + - 0.0 + - - -0.2877451221 + - 1.2360571833 + - 0.0 + - - -1.042475229 + - -2.4254e-06 + - 0.0 + - - -0.2877374994 + - -1.2360575654 + - 0.0 + - - 1.0795119326 + - -1.2202781871 + - 0.0 + - - -2.2869004498 + - -3.5758e-06 + - 0.0 + - - 2.8540327634 + - 7.025e-06 + - 0.0 + - - 1.6367741768 + - 2.1481176374 + - 0.0 + - - -0.8548899455 + - 2.1573820474 + - 0.0 + - - -0.8548741778 + - -2.1573884249 + - 0.0 + - - 1.6367882016 + - -2.148111861 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 376be7d932..a398a2873a 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -151,6 +151,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 81.81563885703305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2201485883 + - -0.7674131287 + - 0.0 + - - 1.2069825322 + - 0.6277344084 + - 0.0 + - - 2.4599e-06 + - 1.3152130691 + - 0.0 + - - -1.2069753175 + - 0.627744368 + - 0.0 + - - -1.2201563678 + - -0.7674063133 + - 0.0 + - - -3.4533e-06 + - -1.3870276701 + - 0.0 + - - 2.1517302444 + - -1.3183674021 + - 0.0 + - - 2.1427253604 + - 1.1730684367 + - 0.0 + - - 1.02157e-05 + - 2.3975111162 + - 0.0 + - - -2.1427154102 + - 1.1730767238 + - 0.0 + - - -2.1517410611 + - -1.3183572751 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 36ec5d5380..90f7223c06 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.09921056758837 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2435911071 + - 0.2647401477 + - 0.0357037926 + - - 1.345359762 + - 1.3217762898 + - -0.0450160732 + - - -0.0166634151 + - 1.0797690414 + - -0.0939107338 + - - -0.5103139181 + - -0.2247692826 + - -0.0575872232 + - - 0.4016955426 + - -1.2758981961 + - 0.011314102 + - - 1.7670826249 + - -1.0364782868 + - 0.0614511684 + - - -1.9527348908 + - -0.5299531981 + - -0.0909183406 + - - -2.9457849833 + - 0.3288396779 + - 0.1049750033 + - - 3.3081393121 + - 0.4571461985 + - 0.0713187652 + - - 1.7111072901 + - 2.3402573558 + - -0.0771169898 + - - -0.7024530704 + - 1.9132807784 + - -0.1742647597 + - - 0.0314397725 + - -2.2944408091 + - 0.0310480451 + - - 2.4581995397 + - -1.8675480527 + - 0.1186326295 + - - -2.1964778736 + - -1.5711854369 + - -0.2809881594 + - - -3.9762137711 + - 0.0036166889 + - 0.0613220399 + - - -2.772179766 + - 1.3750076693 + - 0.3239317675 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 63558e2d56..7e92713673 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 273.204104438379 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2684697547 + - -0.8166405487 + - 0.0 + - - 1.2082938953 + - 0.606806686 + - 0.0 + - - 0.0001246194 + - 1.2879981232 + - 0.0 + - - -1.2081411516 + - 0.6069423087 + - 0.0 + - - -1.2686712384 + - -0.81638491 + - 0.0 + - - -0.0001098223 + - -1.1703545972 + - 0.0 + - - 2.1768127853 + - -1.4000517554 + - 0.0 + - - 2.1619751194 + - 1.1202038169 + - 0.0 + - - 0.0002225586 + - 2.3687399523 + - 0.0 + - - -2.1616843109 + - 1.1205574735 + - 0.0 + - - -2.1771224937 + - -1.3996518591 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 4cc81e3822..295c79b52a 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -73,6 +73,40 @@ calculated_data: - O - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.41632223749239 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4942050495 + - - 0.0 + - 0.0 + - 1.6669154048 + - - -1.4438618007 + - 0.0 + - -0.4794285066 + - - 1.4438618007 + - -0.0 + - -0.4794285066 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index b22f8ba73e..8e2a1a2668 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.553372297237647 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3721363542 + - -0.0603466099 + - 0.3174299591 + - - 0.7984966823 + - 1.1727280501 + - -0.2078613218 + - - -0.6554668686 + - 1.2856223671 + - 0.2285603277 + - - -1.4468333625 + - 0.0636276609 + - -0.2330456058 + - - -0.7663448384 + - -1.2231107551 + - 0.2285739461 + - - 0.6924904132 + - -1.23828141 + - -0.207683072 + - - 2.3605875228 + - -0.1035411985 + - 0.1085573812 + - - 0.8411298902 + - 1.2078259287 + - -1.3109162502 + - - 1.3775086413 + - 2.0166898708 + - 0.170490739 + - - -1.0932905404 + - 2.2019161092 + - -0.173542206 + - - -0.6877297478 + - 1.3542822826 + - 1.3196013811 + - - -2.4738868201 + - 0.1087496199 + - 0.1350987771 + - - -1.5024321934 + - 0.0659837296 + - -1.3277727798 + - - -1.2831117175 + - -2.097291275 + - -0.1739058381 + - - -0.8045017533 + - -1.2884907792 + - 1.3196353202 + - - 1.1946787054 + - -2.1301251586 + - 0.1702560875 + - - 0.7320413778 + - -1.2770883386 + - -1.3107779708 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 808a929e50..e863fe71d7 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -85,6 +85,45 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.43721529248154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1177392816 + - -1.0483e-06 + - -2.2934e-06 + - - -0.199783668 + - 4.4488e-06 + - 1.24399e-05 + - - -1.4788909668 + - -1.9305e-06 + - -6.9973e-06 + - - 1.6828114961 + - 0.9265745886 + - -9.4479e-06 + - - 1.6828006233 + - -0.9265834084 + - -9.4473e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index 4e37c45945..f4c040bb78 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.10221374812688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9644557292 + - -0.0384235024 + - 0.0671663318 + - - 0.6749844989 + - 0.749891151 + - -0.0848309602 + - - -0.5565885461 + - -0.1359338916 + - -0.0163146257 + - - -1.7416457959 + - 0.5329742181 + - 0.0610308391 + - - -0.5042447363 + - -1.348299226 + - -0.0350028593 + - - 2.0385056165 + - -0.8057370878 + - -0.7011143165 + - - 1.9993630263 + - -0.541462946 + - 1.0326220347 + - - 2.8279416827 + - 0.621898307 + - -0.011703781 + - - 0.6506003054 + - 1.2696303281 + - -1.0473462615 + - - 0.5934389986 + - 1.5237940964 + - 0.6831373403 + - - -2.5932785743 + - -0.000450296 + - 0.0561854682 + - - -1.7882026854 + - 1.5346993378 + - 0.0449020413 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index 7708f7c43c..95273131fe 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.38601735554653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2652093736 + - -0.25990258 + - -1.2614e-06 + - - -4.56e-08 + - 0.5889218925 + - 1.7768e-06 + - - -1.2652095286 + - -0.2599025422 + - 2.2054e-06 + - - 1.3012448782 + - -0.905062343 + - -0.8804812609 + - - 1.3017518112 + - -0.9043183512 + - 0.8810018816 + - - 2.1648078083 + - 0.3567751882 + - -0.0005207417 + - - 1.28764e-05 + - 1.2452561852 + - 0.8741521712 + - - -1.25767e-05 + - 1.2452548352 + - -0.874149832 + - - -2.1648083322 + - 0.3567747579 + - 0.0003108347 + - - -1.3016404213 + - -0.9044541357 + - -0.880906314 + - - -1.30135484 + - -0.904926758 + - 0.8805769368 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index f1dc58441b..40cb88b0b3 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.755937603912764 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2278543457 + - -0.1619407523 + - 1.058e-07 + - - -0.1350853073 + - 0.4559337079 + - 3.5498e-06 + - - -1.2727201371 + - -0.2219535597 + - -8.55e-08 + - - 1.1673312239 + - -1.2504053852 + - 0.0001124321 + - - 1.7986439299 + - 0.1511969531 + - 0.8768777776 + - - 1.7985494706 + - 0.1510174079 + - -0.8770042802 + - - -0.1719868635 + - 1.5419980256 + - -1.6858e-06 + - - -2.2310925365 + - 0.2803712323 + - -7.7335e-06 + - - -1.2817386326 + - -1.3064146094 + - 2.0694e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index c71d8ab0ad..4a5ceb21e6 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.914128406774786 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4297034002 + - -0.5019173161 + - 8.8876e-05 + - - 0.5444441521 + - 0.7315177611 + - -0.000142238 + - - -0.9264651535 + - 0.4221309229 + - 0.000159555 + - - -1.3889027516 + - -0.6878619269 + - -0.0001049424 + - - 1.235899333 + - -1.1170125024 + - 0.8778773913 + - - 1.2343637476 + - -1.1184113638 + - -0.8763680537 + - - 2.4824225145 + - -0.2211050314 + - -0.0010307326 + - - 0.7342044634 + - 1.3711453311 + - -0.8694541545 + - - 0.7345701253 + - 1.3717885821 + - 0.8686012043 + - - -1.5963325633 + - 1.3061021924 + - 0.0005767267 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 962597d40c..c9bfdb9efc 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -140,6 +140,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.545497742666925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2186561476 + - -0.2407013277 + - -0.0219834402 + - - -0.0808877942 + - 0.5556121723 + - 0.0289893259 + - - -1.2948405409 + - -0.2960900622 + - -0.0177463317 + - - 1.2736423548 + - -0.9437474168 + - 0.8110886219 + - - 2.0887834528 + - 0.4137587118 + - 0.0335827057 + - - 1.2860678749 + - -0.8152402605 + - -0.9469523674 + - - -0.0926997223 + - 1.1684122873 + - 0.9428211843 + - - -0.1066526894 + - 1.2832022295 + - -0.790469834 + - - -2.2730328932 + - 0.1381198242 + - -0.165895121 + - - -1.2336752529 + - -1.3574300702 + - 0.1802674863 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index 4ea533455c..0674bcbb93 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.495087704581675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.5002201455 + - 0.1003313123 + - 0.1475479502 + - - -0.1504987253 + - -0.0438156871 + - -0.4892430884 + - - 1.0350521114 + - 0.6151621044 + - 0.056391241 + - - 0.8219103564 + - -0.7822238632 + - 0.2477708775 + - - -1.3950489519 + - 0.3308578026 + - 1.2076805482 + - - -2.0712047229 + - -0.8238459099 + - 0.0501010388 + - - -2.0653948708 + - 0.901123697 + - -0.3322367544 + - - -0.147768052 + - -0.2717738831 + - -1.5523830144 + - - 0.934131946 + - 1.2211765332 + - 0.9512976606 + - - 1.8640023568 + - 0.8701862886 + - -0.5948031156 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 47e2bb81ff..26c6567b71 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.64935717657067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2390901184 + - -1.99869e-05 + - -2.32176e-05 + - - -0.2199611915 + - 0.000155129 + - -8.71927e-05 + - - -1.4176940777 + - -3.14496e-05 + - 1.84037e-05 + - - 1.6236207373 + - -0.0998973759 + - 1.014683267 + - - 1.6243685479 + - 0.9285702197 + - -0.4207388348 + - - 1.6238864414 + - -0.8291434755 + - -0.593443538 + - - -2.4804848217 + - -0.0001515233 + - 5.11454e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index c80edebe2e..9e8cbedc59 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -85,6 +85,45 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 129.63751971999963 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2649463489 + - -0.0271756583 + - -0.0381844928 + - - -5.685e-07 + - 5.843e-07 + - -0.0382338274 + - - -1.2649461524 + - 0.0271771558 + - -0.0381834896 + - - 2.3273888733 + - -0.0491504798 + - -0.0380528324 + - - -2.3273885014 + - 0.0491483979 + - -0.0380533634 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index 724a055ed0..ae30e54d00 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.05420873572585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1361537965 + - 0.7174562553 + - 0.0 + - - 0.0003060699 + - 1.4105496613 + - 0.0 + - - -1.1358847961 + - 0.7179315491 + - 0.0 + - - -1.1909674507 + - -0.6682425851 + - 0.0 + - - -0.0002404796 + - -1.3763166302 + - 0.0 + - - 1.1906662858 + - -0.6687196832 + - 0.0 + - - 2.0502000583 + - 1.3012369383 + - 0.0 + - - -2.0497836001 + - 1.30189739 + - 0.0 + - - -2.1465315387 + - -1.1749646788 + - 0.0 + - - -0.0004389978 + - -2.4589781091 + - 0.0 + - - 2.1460474534 + - -1.1756926039 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 2a68e86c58..ccf7d58ee2 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.09774144907822356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0017147906 + - -1.1642739654 + - -0.3573476634 + - - -1.1531076213 + - -0.4458551112 + - 0.1742967955 + - - -0.7754162686 + - 1.0213633001 + - -0.0582519668 + - - 0.7720828253 + - 1.0239744483 + - -0.0574364526 + - - 1.154661509 + - -0.4423347979 + - 0.1736747629 + - - 0.0033039901 + - -2.1401529827 + - -0.0898239616 + - - -2.067510411 + - -0.738727059 + - -0.3416246049 + - - -1.2947832732 + - -0.6278356743 + - 1.2510706929 + - - -1.1564354375 + - 1.3604821048 + - -1.0207302905 + - - -1.1951650046 + - 1.6704995618 + - 0.7093058137 + - - 1.1887260502 + - 1.6733843031 + - 0.7115847558 + - - 1.1530556331 + - 1.3659017679 + - -1.0189297537 + - - 1.2979492503 + - -0.6246258505 + - 1.2501685631 + - - 2.0695330013 + - -0.731895449 + - -0.3432864046 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index 329a4a49df..1c6439af71 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.17580654946765 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2510995882 + - -0.5849420423 + - 0.615293634 + - - -1.6008678129 + - 0.1771442301 + - -0.5275712629 + - - -0.0920977582 + - 1.0433728393 + - -0.0356958733 + - - 1.0556123182 + - -0.3071103925 + - -0.0784258856 + - - 2.454062102 + - 0.0728393418 + - 0.3374842836 + - - 0.7456175798 + - -1.4231305779 + - -0.4079261137 + - - -3.162747415 + - -1.0750239934 + - 0.2689085046 + - - -2.5120586181 + - 0.0849965092 + - 1.4346090064 + - - -1.5767951107 + - -1.3516824434 + - 0.9934378131 + - - -1.3302271869 + - -0.4904377993 + - -1.3440856246 + - - -2.2604150709 + - 0.950245489 + - -0.9215276864 + - - 2.5582250871 + - 1.141501324 + - 0.5150011238 + - - 3.1461382169 + - -0.2442511775 + - -0.4417784371 + - - 2.7002614756 + - -0.4718555368 + - 1.249293568 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index f44c85af79..b397f0740f 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.60499392607711 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.579149335 + - -1.2783758372 + - 0.7377414967 + - - 1.3085515858 + - -0.16522502 + - -0.2628029682 + - - 2.5157735138 + - 0.7425783426 + - -0.4573805974 + - - -0.0929849251 + - 0.8681622476 + - 0.2678053042 + - - -1.4507136872 + - -0.1816243206 + - -0.1738231942 + - - -1.3126330663 + - -1.2461173543 + - -0.7204828839 + - - -2.7964757772 + - 0.379158445 + - 0.2110495709 + - - 0.7035686339 + - -1.9127946625 + - 0.8624261808 + - - 2.403956064 + - -1.901311734 + - 0.3841611079 + - - 1.8560743153 + - -0.8630066227 + - 1.708476759 + - - 1.0019150261 + - -0.5966596636 + - -1.2158062323 + - - 2.7981820257 + - 1.2263339893 + - 0.4799468951 + - - 3.3670485728 + - 0.1496917261 + - -0.7955611435 + - - 2.3203268667 + - 1.5178190325 + - -1.1978150301 + - - -3.1808669449 + - -0.2054596586 + - 1.0478727636 + - - -2.7396279871 + - 1.4254832791 + - 0.5049532423 + - - -3.4794630618 + - 0.2591775282 + - -0.6283821864 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index 4cbcf042db..36cc1843b8 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -194.216064809426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.6561611684 + - -0.2229828144 + - 0.4823052784 + - - -1.5085646756 + - -0.0786087477 + - -0.2067522645 + - - -1.205050862 + - -0.7952962463 + - -1.1228001749 + - - -0.6976895414 + - 1.0879481223 + - 0.2923676042 + - - 0.6969210494 + - 1.0861188279 + - -0.3008064336 + - - 1.5087991071 + - -0.0757752145 + - 0.2076107814 + - - 1.2081433192 + - -0.7824598499 + - 1.1323276844 + - - 2.653895893 + - -0.2281242945 + - -0.4838478081 + - - -3.1199509702 + - -0.9814871889 + - 0.0974900642 + - - -1.2348725177 + - 1.9993694918 + - 0.0217621976 + - - -0.6686268359 + - 1.0439131441 + - 1.3806684628 + - - 1.2333925399 + - 2.0000054563 + - -0.0370712296 + - - 0.6680388007 + - 1.0337385993 + - -1.3887164762 + - - 3.1186058925 + - -0.9827317884 + - -0.0925309828 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index c00c6786f1..2a7e44d66b 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.459160754526685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9549818547 + - -0.208167747 + - -0.0002175346 + - - 1.8702699887 + - 0.1644829008 + - -1.4135e-06 + - - 0.4757201468 + - 0.6037377731 + - 0.0001778478 + - - -0.4757163677 + - -0.6037254251 + - 0.0001778553 + - - -1.8702688121 + - -0.1644793022 + - -1.418e-06 + - - -2.9549878339 + - 0.2081504869 + - -0.000217533 + - - 0.3007934405 + - 1.2244582655 + - -0.8784424184 + - - 0.3009524883 + - 1.224348565 + - 0.878906538 + - - -0.3009464331 + - -1.224336006 + - 0.8789062879 + - - -0.3007873746 + - -1.2244456832 + - -0.8784421647 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 4f6126f40b..a1222c1689 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - S - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.94373618479153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0789580623 + - - 0.0 + - 0.0 + - -1.2633289964 + isotopes: + - 32 + - 1 + symbols: + - S + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index f55c8eb69f..7d5963480b 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -106,6 +106,55 @@ calculated_data: - F - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -296.7451158954289 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.5468355275 + - -1.2310281003 + - 0.8039157298 + - - -1.4414386787 + - 0.6183114332 + - -0.0335268635 + - - 0.2906166528 + - 0.7504321669 + - 1.3463879375 + - - 1.4414386787 + - -0.6183114332 + - 0.0335268635 + - - -0.2906166528 + - -0.7504321669 + - -1.3463879375 + - - 0.5468355275 + - 1.2310281003 + - -0.8039157298 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index b33538addb..ca4386355b 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -62,6 +62,35 @@ calculated_data: - O - S - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.22660892432175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2315520489 + - 0.0 + - 0.3618033241 + - - -0.0 + - -0.0 + - -0.3618033241 + - - -1.2315520489 + - 0.0 + - 0.3618033241 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 319f32b8ae..ad0c1003ab 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - S - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.8935132508542859 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4931962329 + - - 0.0 + - 0.0 + - -0.9863924658 + isotopes: + - 32 + - 16 + symbols: + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index 9e47a10fb3..b43240f894 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -73,6 +73,40 @@ calculated_data: - O - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -94.72814600029254 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 5.62218e-05 + - - 0.0 + - 0.0 + - -1.4189793634 + - - -1.2288953849 + - 0.0 + - 0.7094334599 + - - 1.2288953849 + - 0.0 + - 0.7094334599 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index 505805631b..f32479e27e 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -106,6 +106,55 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -174.65526416741608 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0391834876 + - -0.6594088838 + - 0.8390121014 + - - -1.3566e-06 + - 7.1397e-06 + - -0.1545256749 + - - -0.6349436885 + - 1.0777908912 + - -0.8209723401 + - - 1.0391924876 + - 0.659335317 + - 0.8390598479 + - - 0.6349355502 + - -1.0777197161 + - -0.8210687021 + - - -1.6980590674 + - 0.0042020996 + - 1.0920938034 + - - 1.6980738799 + - -0.0042972 + - 1.0920697391 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index e84a6d0736..45572293ce 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -84,6 +84,45 @@ calculated_data: - Cl - Cl - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.69805520174226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.721e-07 + - -1.174990908 + - -1.2449446836 + - - -5.95e-07 + - -0.5010881548 + - -2.339e-07 + - - -1.5441352603 + - 0.7887459523 + - 4.232e-07 + - - 1.5441375384 + - 0.7887432996 + - 1.6019e-06 + - - -3.3789e-06 + - -1.1749974426 + - 1.2449408482 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index 55e8c82796..2c23d3067c 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -84,6 +84,45 @@ calculated_data: - Cl - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.47064185556814 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.20955e-05 + - 0.0004819846 + - 0.0002048507 + - - 0.6123786853 + - -1.1980366087 + - 1.1437719354 + - - -1.3644586633 + - 0.8592110551 + - 0.7208199874 + - - 1.281952125 + - 1.1510343381 + - -0.3890519514 + - - -0.5298502309 + - -0.8123788967 + - -1.4756122716 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index 42b3987416..f2ff9382c0 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -95,6 +95,50 @@ calculated_data: - F - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -161.18438731237237 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.658438466 + - 3.5171e-06 + - 4.471e-07 + - - -0.6584165481 + - 1.39643e-05 + - 4.538e-07 + - - -1.3838012542 + - -1.0987585292 + - 4.791e-07 + - - -1.3837845952 + - 1.0987973827 + - 3.358e-07 + - - 1.383805727 + - -1.098780469 + - 3.358e-07 + - - 1.3838238978 + - 1.0987754423 + - 4.786e-07 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index a62ce4c07f..ef8b5a4210 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -84,6 +84,45 @@ calculated_data: - F - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -224.22792032852936 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.68632e-05 + - -4.4503e-06 + - 3.48319e-05 + - - -0.1635155956 + - 0.2742434228 + - -1.2833374863 + - - -0.9279177136 + - 0.6244066424 + - 0.7058561539 + - - -0.1058550764 + - -1.30468219 + - 0.18896323 + - - 1.1972704768 + - 0.4060350916 + - 0.3884948811 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 38cda2401b..47d35d7bb8 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.408830934325064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2581394684 + - -0.1281796339 + - 0.216397567 + - - -0.87406592 + - -0.2269209229 + - -0.4006373192 + - - -0.0334147617 + - -1.3770226618 + - 0.1429619849 + - - 1.4184217874 + - -1.0568925698 + - -0.1833896572 + - - 1.6535451423 + - 0.3721223938 + - 0.2966131041 + - - 0.1167399654 + - 1.2828852017 + - -0.0747923284 + - - -2.8337201321 + - -1.0310678115 + - -0.0009474331 + - - -2.184454131 + - -0.012293349 + - 1.2987770519 + - - -2.811693032 + - 0.7240194505 + - -0.1784590923 + - - -0.9661340421 + - -0.330542284 + - -1.4842199769 + - - -0.1656108366 + - -1.4338551414 + - 1.228290953 + - - -0.3574810562 + - -2.3291687681 + - -0.2830276413 + - - 2.1150568151 + - -1.7520014489 + - 0.288135025 + - - 1.5719857446 + - -1.1108688782 + - -1.2641456847 + - - 2.4885597825 + - 0.8517845051 + - -0.210108502 + - - 1.8375707641 + - 0.3991908667 + - 1.3707084771 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index ce87d537d1..7009b98b4d 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.104275989019705 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1739816821 + - -0.76203059 + - 0.2020835868 + - - 1.2470525504 + - 0.6952483823 + - -0.2258737752 + - - -0.0033637746 + - 1.4387492069 + - 0.2369398919 + - - -1.2503522718 + - 0.6894796053 + - -0.2258566812 + - - -1.1703666203 + - -0.7674083753 + - 0.2020653707 + - - 0.0032840444 + - -1.3932508464 + - -0.2872944839 + - - 2.0149908021 + - -1.3356575482 + - -0.1860517256 + - - 1.1925729407 + - -0.8288667618 + - 1.3008092204 + - - 2.1507607015 + - 1.152355247 + - 0.1842014501 + - - 1.3221106392 + - 0.7378670081 + - -1.3162972149 + - - -0.0057155439 + - 2.4651011807 + - -0.1346440407 + - - -0.0034720588 + - 1.4960474983 + - 1.3313082479 + - - -2.1561561618 + - 1.1422986438 + - 0.1843630298 + - - -1.3257579812 + - 0.7318639995 + - -1.3162673367 + - - -2.0086980322 + - -1.3449809106 + - -0.1860091548 + - - -1.1886170553 + - -0.8342509614 + - 1.3007930377 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index bbdb143133..21f443697b 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.500202463448913 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.708169718 + - 1.99527e-05 + - -0.1669614924 + - - 0.979144753 + - 1.272447984 + - 0.2581201831 + - - -0.4217249643 + - 1.3612122349 + - -0.332387188 + - - -1.4874386724 + - -2.46824e-05 + - 0.2001606956 + - - -0.4216734646 + - -1.3612150281 + - -0.3323927247 + - - 0.9791860944 + - -1.2724206705 + - 0.2581260675 + - - 2.7175995658 + - 3.46783e-05 + - 0.249781499 + - - 1.8213053743 + - 1.8145e-05 + - -1.2574959131 + - - 0.9077659108 + - 1.3083596713 + - 1.3488382968 + - - 1.5548021125 + - 2.146979929 + - -0.0581298677 + - - -0.3763065437 + - 1.3706633397 + - -1.425034828 + - - -0.9256323197 + - 2.2747956163 + - -0.0165990996 + - - -0.925560741 + - -2.2748168742 + - -0.0166381098 + - - -0.3762409086 + - -1.3706320162 + - -1.4250395865 + - - 0.9078067005 + - -1.3083368977 + - 1.3488443392 + - - 1.5548667878 + - -2.1469375114 + - -0.0581269324 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index 3f25f8d664..693667d662 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.149719701544727 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4655551228 + - 0.1935529835 + - 0.0418055762 + - - -1.009863768 + - 0.0052065825 + - -0.3581350903 + - - -0.1236895345 + - 1.1632013151 + - 0.095061293 + - - 1.595791327 + - 0.5637996754 + - 0.0236228634 + - - 1.1107966897 + - -1.1927438224 + - -0.1114843901 + - - -0.3702795544 + - -1.2455204826 + - 0.2381044348 + - - -2.5601948176 + - 0.2495994058 + - 1.1291241395 + - - -2.8778111413 + - 1.1121406166 + - -0.3786244714 + - - -3.0797344058 + - -0.6382980975 + - -0.3064241711 + - - -0.9400482464 + - -0.066974666 + - -1.4493925769 + - - -0.2287004792 + - 2.0377978578 + - -0.5453456344 + - - -0.3703520506 + - 1.4519204817 + - 1.1187041084 + - - 1.285989277 + - -1.5374037194 + - -1.1306865264 + - - 1.7236488834 + - -1.7864407915 + - 0.5638776572 + - - -0.4977233914 + - -1.2257809707 + - 1.3250786051 + - - -0.8361871198 + - -2.1595343804 + - -0.136387885 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index bfde2c04e6..318c0df54f 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.51316149209166 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.001971905 + - -1.2450085745 + - 0.0045015345 + - - -1.1626196346 + - -0.4226244386 + - 0.1314091399 + - - -0.724638004 + - 0.9909379936 + - -0.2310190873 + - - 0.7299290773 + - 0.9864210018 + - 0.2336208938 + - - 1.1595497427 + - -0.426949582 + - -0.1370897228 + - - -1.5252605368 + - -0.4698138175 + - 1.1641437131 + - - -1.9412381121 + - -0.8143615087 + - -0.5242579521 + - - -1.334172415 + - 1.7548444395 + - 0.2496026131 + - - -0.7755467377 + - 1.1398053224 + - -1.3117039383 + - - 1.3427340025 + - 1.7501666349 + - -0.2431239827 + - - 0.7822520656 + - 1.128211157 + - 1.3152027983 + - - 1.9448346495 + - -0.8236095359 + - 0.5073595088 + - - 1.5088452358 + - -0.471883944 + - -1.1747623779 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 029dc60495..f3b8740d4e 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.217511992980164 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2728790457 + - -0.7090341317 + - 0.2797647884 + - - 1.2729141922 + - 0.70901026 + - -0.2797058211 + - - -0.0550107695 + - 1.3298057467 + - 0.1394097056 + - - -1.2992400011 + - -7.334e-07 + - 2.84214e-05 + - - -0.0550124251 + - -1.3297861514 + - -0.1395110309 + - - 1.3335021917 + - -0.6716842043 + - 1.370510087 + - - 2.116662034 + - -1.2981951776 + - -0.0831527839 + - - 2.1166637362 + - 1.2981661565 + - 0.0832970566 + - - 1.3336639276 + - 0.671644299 + - -1.370442883 + - - -0.0152209253 + - 1.6804815769 + - 1.1706841397 + - - -0.3484250776 + - 2.1610880348 + - -0.4987403721 + - - -0.3484709586 + - -2.1611707611 + - 0.4984860958 + - - -0.0151551706 + - -1.6802925317 + - -1.1708419346 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index 16f27d19a3..3b11f61c30 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -249,6 +249,120 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.196441071463576 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4064944281 + - -0.2246210124 + - 0.3598536304 + - - 1.1508486781 + - 0.4421656131 + - 0.0688112566 + - - 1.3026822312 + - 1.6710347635 + - -0.6989294852 + - - 2.25246e-05 + - -0.293050279 + - 2.4658e-06 + - - -5.21782e-05 + - -1.9602537158 + - 7.65731e-05 + - - -1.1507800555 + - 0.4422190046 + - -0.068900253 + - - -2.4064113932 + - -0.2245350245 + - -0.3601233365 + - - -1.3027288521 + - 1.6709025214 + - 0.6991219019 + - - 3.130801077 + - 0.5336502681 + - 0.6592182652 + - - 2.7880997087 + - -0.7652887785 + - -0.5114132113 + - - 2.2726458094 + - -0.9381365752 + - 1.1674397426 + - - 2.0794668809 + - 1.5286539335 + - -1.4551856004 + - - 1.594381723 + - 2.509613028 + - -0.0622352261 + - - 0.376662629 + - 1.9191032868 + - -1.2085254554 + - - -2.7881206652 + - -0.7652784476 + - 0.5110511126 + - - -3.1306781265 + - 0.5337838674 + - -0.659465404 + - - -2.2724945039 + - -0.937954829 + - -1.1677821384 + - - -0.3767193257 + - 1.9190349236 + - 1.208705457 + - - -2.0794261525 + - 1.5282434424 + - 1.4554202037 + - - -1.5946181933 + - 2.509557196 + - 0.0626190014 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index d07d245ab0..968b43ef9a 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.298533044228758 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0841613557 + - -0.0643154728 + - 0.0 + - - -0.3374280147 + - 0.1290918712 + - -1.1419406816 + - - -1.3274576845 + - -0.154011201 + - 0.0 + - - -0.3374280147 + - 0.1290918712 + - 1.1419406816 + - - -0.3976343409 + - 1.1477232741 + - -1.5224945446 + - - -0.3449902792 + - -0.571016134 + - -1.9732410045 + - - -1.6157233361 + - -1.2045354319 + - 0.0 + - - -2.2317263461 + - 0.4551337021 + - 0.0 + - - -0.3976343409 + - 1.1477232741 + - 1.5224945446 + - - -0.3449902792 + - -0.571016134 + - 1.9732410045 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index e1c17b8a61..53f68339f9 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.089121222083136 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7991664389 + - -0.7399582804 + - -4.47768e-05 + - - 0.7993795811 + - 0.7397761087 + - -2.23334e-05 + - - -0.8510860791 + - 0.000148493 + - 0.0001279156 + - - 1.0786839045 + - -1.2482767585 + - 0.9127042548 + - - 1.0785035698 + - -1.2482487373 + - -0.9128648079 + - - 1.078864047 + - 1.2480134108 + - -0.9128267544 + - - 1.0790440975 + - 1.2479859849 + - 0.9127420896 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index 3cec265933..245bff3ef3 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.947584145324767 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2333059776 + - -1.1006991969 + - 0.0003397298 + - - 0.2752236762 + - 0.0592098182 + - 0.0072352037 + - - -1.3576078507 + - -0.118412449 + - -0.0001565369 + - - 0.86793397 + - 1.2639490444 + - 0.0001130605 + - - 2.0012671943 + - -0.9732692239 + - 0.7664507234 + - - 1.7312998264 + - -1.1528370933 + - -0.9705612675 + - - 0.6993303411 + - -2.0287003918 + - 0.1710341079 + - - 0.2947591952 + - 2.0899860059 + - -0.0179323679 + - - 1.8683533412 + - 1.3607128476 + - 0.0072723703 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index 370da4ac25..a795c6742a 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.59832965514997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1830525139 + - 4.168e-07 + - 0.0 + - - -0.0037739364 + - 1.229481868 + - 0.0 + - - -1.2621810479 + - 0.7112280912 + - 0.0 + - - -1.2621801025 + - -0.7112289158 + - 0.0 + - - -0.0037721477 + - -1.2294812462 + - 0.0 + - - 0.2869417124 + - 2.2673991308 + - 0.0 + - - -2.1556431756 + - 1.3181165023 + - 0.0 + - - -2.1556389586 + - -1.31812245 + - 0.0 + - - 0.2869436075 + - -2.267398635 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 6d4dd8f5a4..26204f764e 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.709912564983091 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0427781671 + - -1.1422868548 + - 0.0474354297 + - - -0.3126059819 + - 1.3467e-06 + - 1.3681e-06 + - - -1.04279346 + - 1.1422773419 + - -0.0474289922 + - - 1.3464063547 + - 4.9971e-06 + - -5.911e-07 + - - -2.0057635814 + - -1.1435574018 + - -0.2447804221 + - - -0.5281367292 + - -1.9996815702 + - -0.04969848 + - - -2.0057895075 + - 1.1435291644 + - 0.2447517956 + - - -0.5281745769 + - 1.9996883651 + - 0.0496832927 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index 8796deea21..b5502b4a87 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.240246274151357 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8929753278 + - 0.0043711991 + - 0.000117087 + - - 1.1880531329 + - 1.2011464039 + - 2.60868e-05 + - - -0.1973537431 + - 1.1927861659 + - -0.0001219856 + - - -0.9067441446 + - -0.0065059164 + - -0.0001500222 + - - -0.1898341591 + - -1.1973321283 + - -0.0001199808 + - - 1.1990339743 + - -1.1950791605 + - 2.68523e-05 + - - -2.4117989328 + - -0.00248645 + - 0.000127996 + - - 2.975400758 + - 0.0090430621 + - 0.0001931476 + - - 1.7210413239 + - 2.1435778507 + - 2.12987e-05 + - - -0.7410227631 + - 2.1309915948 + - -0.0002545324 + - - -0.7257114347 + - -2.1394862421 + - -0.0002563782 + - - 1.7383037659 + - -2.133907006 + - 2.17241e-05 + - - -2.8027845764 + - 0.5167491415 + - -0.8765166548 + - - -2.8088230324 + - -1.0168850882 + - -0.004452279 + - - -2.8023927734 + - 0.508516005 + - 0.8818074729 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 51f8d6c66b..c33264f42a 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -74,6 +74,40 @@ calculated_data: - Cl - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.57339112028573 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -8.31585e-05 + - 0.0005735917 + - -0.2402961124 + - - 0.0843640595 + - -1.6777360051 + - 0.0282484232 + - - -1.496430756 + - 0.7657821377 + - 0.0282827505 + - - 1.4120960465 + - 0.9117514233 + - 0.028279219 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index 402c9e22c3..6672a69b5d 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -74,6 +74,40 @@ calculated_data: - F - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -113.57615619223138 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.06167e-05 + - -2.29132e-05 + - 0.3265604155 + - - 1.0963776249 + - -0.6120610642 + - -0.0725755693 + - - -0.0181261284 + - 1.2555164727 + - -0.0725656617 + - - -1.0782785743 + - -0.643440133 + - -0.0725657127 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index 281a81e104..b16ee67ad2 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.9921376958830885 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7337516145 + - 1.1664571773 + - -0.0621358794 + - - -0.000142307 + - 4.4553e-06 + - 0.3856756591 + - - -1.3773638425 + - 0.0520519125 + - -0.062216266 + - - 0.6436074659 + - -1.2185596492 + - -0.0621731643 + - - 0.2587719158 + - 2.0718283402 + - 0.3168682489 + - - 1.7545742162 + - 1.1315078556 + - 0.3194264595 + - - 0.7800140162 + - 1.2370070665 + - -1.1631953643 + - - -1.9239159968 + - -0.8113847168 + - 0.3184048654 + - - -1.4617232569 + - 0.0550476913 + - -1.1632280119 + - - -1.8570357641 + - 0.9543971691 + - 0.3180761389 + - - 0.6829333815 + - -1.292869122 + - -1.1632395676 + - - 0.1027097401 + - -2.0856203674 + - 0.318302796 + - - 1.6646964691 + - -1.2596417467 + - 0.3180066791 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index 74526312f8..fef55b4f61 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.629802088560894 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9483391007 + - -0.8161192598 + - -0.3790592025 + - - -0.7309152509 + - 0.0187314889 + - -0.6750938386 + - - 0.5859963228 + - -0.2115464389 + - -0.0337154934 + - - -0.2515373971 + - 1.3286817795 + - 0.4998338063 + - - 0.7362153077 + - -1.2957438513 + - 1.0064833973 + - - 1.8138471574 + - -0.0129927779 + - -0.8917929498 + - - -2.8515214589 + - -0.2818783513 + - -0.6734613999 + - - -2.0296827224 + - -1.0483963168 + - 0.6805758034 + - - -1.9119140674 + - -1.7525205235 + - -0.9421479428 + - - -0.6689126851 + - 0.3558769251 + - -1.7057420099 + - - 1.6140508939 + - -1.1016011132 + - 1.6238067468 + - - 0.8775219305 + - -2.2640616078 + - 0.5173022439 + - - -0.1278074006 + - -1.356001187 + - 1.6629548326 + - - 1.6547225044 + - 0.7787654206 + - -1.6224798264 + - - 2.673936289 + - 0.2563924737 + - -0.2774480879 + - - 2.0533784513 + - -0.9394591581 + - -1.4216327391 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index b5b8ef4a65..89b5df46a2 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -84,6 +84,45 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.534718254357237 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1284744044 + - -0.2390582137 + - 0.1170085728 + - - 1.796e-06 + - 0.5963076375 + - 4.8864e-06 + - - -1.1284783819 + - -0.2390520861 + - -0.1170122461 + - - 1.309704478 + - -0.4727712567 + - -0.8065646027 + - - -1.3096870263 + - -0.472807445 + - 0.8065548973 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index ad6b6b416c..449225fe12 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -74,6 +74,40 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.538521637599453 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1399295743 + - -0.1114322948 + - 1.6537e-06 + - - -0.1577217401 + - 0.5403471914 + - -1.4393e-06 + - - -1.0900485982 + - -0.2981836798 + - 9.869e-07 + - - 0.8627261122 + - -1.0458497352 + - -9.6097e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index c0e0205596..ea5abec014 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.68593571589498 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1763043007 + - -0.170165251 + - 0.0 + - - -0.0953610342 + - 0.3529184841 + - 0.0 + - - -1.2193510447 + - -0.2281279107 + - 0.0 + - - 2.0319804083 + - 0.496320833 + - 0.0 + - - 1.3447741912 + - -1.2434412738 + - 0.0 + - - -0.1076058405 + - 1.4756243274 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index 397536e7e9..fa02f7d72c 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.11804807703997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1642700672 + - -0.1708969811 + - 0.0 + - - -0.1348457551 + - 0.4072983044 + - 0.0 + - - -1.1613977297 + - -0.2659511201 + - 0.0 + - - 2.049845513 + - 0.4485477608 + - 0.0 + - - 1.2601717781 + - -1.2477531219 + - 0.0 + - - -0.1953813259 + - 1.5084063814 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index f15fe73797..d907597b23 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.41922978497516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5738258476 + - -0.0249149616 + - 0.0 + - - -0.7568234591 + - 0.1936729341 + - 0.0 + - - 1.2964159268 + - 0.8014425667 + - 0.0 + - - 1.0660420618 + - -1.0158723603 + - 0.0 + - - -1.2644723198 + - -0.7981180409 + - 3.0e-10 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index e787de7ff4..4add8ff75a 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.735343642453501 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6439583688 + - -0.2753509623 + - 0.0001073325 + - - 0.5808290624 + - 0.5032574209 + - 8.13306e-05 + - - -1.0384770821 + - -0.1129713541 + - -0.0002356182 + - - 1.5624026012 + - -1.3532475786 + - -7.51781e-05 + - - 2.6295582969 + - 0.1695244937 + - 0.000317871 + - - 0.6217655595 + - 1.5829640258 + - 0.0002582839 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index 896e9626c3..38edb8e036 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.0301596812084612 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1316415852 + - 0.2240410229 + - 0.2099863385 + - - -0.9238533918 + - 0.2039462193 + - -0.3217461581 + - - -0.0393865818 + - -0.8080516464 + - -0.0527280438 + - - 1.2848509264 + - -0.486418878 + - 0.0036833288 + - - 1.8023017109 + - 0.724512969 + - 0.1490860297 + - - -2.8315537469 + - 0.9917794452 + - -0.0828791169 + - - -2.4414172828 + - -0.5251717629 + - 0.9250474615 + - - -0.5651374676 + - 0.9376486848 + - -1.0360907301 + - - 1.890568837 + - -1.3792701249 + - -0.0707878951 + - - 2.8761808446 + - 0.8317535841 + - 0.1726707587 + - - 1.1965055087 + - 1.6111853457 + - 0.2678066384 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index d74738e78d..c960b4cd72 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.820110817595754 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1737675462 + - -0.1999483017 + - 0.0 + - - 0.022297658 + - 0.4345927723 + - 0.0 + - - -1.1522007194 + - -0.2230002431 + - 0.0 + - - 1.2208179028 + - -1.2797359262 + - 0.0 + - - 2.0893812915 + - 0.3713646243 + - 0.0 + - - -0.1167839449 + - 1.5075066665 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index 71398891d4..487302fc7d 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -85,6 +85,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.43246463736689 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5852880692 + - -0.029509516 + - 0.0 + - - -0.7031801911 + - 0.1425708637 + - 0.0 + - - 1.2801895459 + - 0.804704432 + - 0.0 + - - 1.0269452848 + - -1.0269888058 + - 0.0 + - - -1.5997820992 + - -0.4560837126 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 4519b5003d..5e1601dd28 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -74,6 +74,40 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 98.61817404981505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.813925504 + - -2.2279e-06 + - -0.0 + - - -0.4747776329 + - -4.652e-07 + - 0.0 + - - -1.0174298056 + - 0.9413378279 + - -0.0 + - - -1.0174574215 + - -0.9413216692 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 426b22256a..b84f0d2042 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -62,6 +62,35 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.38773216361688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1171786926 + - - -0.7626165626 + - -0.0 + - -0.4687147703 + - - 0.7626165626 + - 0.0 + - -0.4687147703 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index 8fa4ba054f..a6aceca0e3 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -95,6 +95,50 @@ calculated_data: - Cl - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.1823697830790341 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.660559508 + - 0.0 + - 0.96282001 + - - -1.6336645967 + - 0.0 + - -0.4510717871 + - - 0.660559508 + - -4.94e-08 + - 0.96282001 + - - 1.6336645967 + - 1.21e-08 + - -0.4510717871 + - - -1.2111768594 + - 0.0 + - 1.8912996787 + - - 1.2111768594 + - -9.16e-08 + - 1.8912996787 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 22d520977b..51608a83fb 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.2554581211438066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6610025451 + - -1.29702294 + - -0.0602744797 + - - -0.6610913269 + - -1.2969878054 + - 0.0603122351 + - - -1.4888193625 + - -0.0422874313 + - 0.1118851017 + - - -0.6886848519 + - 1.181082531 + - -0.3274762122 + - - 0.6887868591 + - 1.1809871195 + - 0.3275642773 + - - 1.4888057422 + - -0.042370871 + - -0.1120149827 + - - 1.1887039493 + - -2.2433692966 + - -0.1189430576 + - - -1.1888773716 + - -2.2432800511 + - 0.1191554708 + - - -2.3735430034 + - -0.1638732658 + - -0.5185014135 + - - -1.8668246444 + - 0.1020787655 + - 1.1307184876 + - - -1.2337811544 + - 2.0957929593 + - -0.0868881601 + - - -0.5655237317 + - 1.1594915255 + - -1.415278062 + - - 0.5656218242 + - 1.1591233945 + - 1.4153596079 + - - 1.2339822659 + - 2.0956931575 + - 0.0871710751 + - - 1.8665801362 + - 0.1019764007 + - -1.1309354515 + - - 2.3736640992 + - -0.1640372057 + - 0.5181658665 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index a5852ea30e..5461ed8279 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -86.84222372583878 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0737400349 + - -0.0282088601 + - 0.0701773202 + - - -0.8827500878 + - -0.0024811627 + - -0.003537396 + - - -0.1273094878 + - -1.1287874842 + - 0.0491745243 + - - 1.2626765021 + - -0.8145543719 + - -0.132281384 + - - 1.3970545624 + - 0.6647879399 + - 0.2220498926 + - - 0.025893332 + - 1.2009265921 + - -0.1688930706 + - - 1.8376227549 + - -1.4769481104 + - 0.5098460974 + - - 1.5268149148 + - -1.0107050339 + - -1.1740082385 + - - 2.2234890987 + - 1.1403186268 + - -0.3017529478 + - - 1.5584447525 + - 0.7801767116 + - 1.2943843215 + - - -0.0152774925 + - 1.5016752829 + - -1.2185934118 + - - -0.3399436989 + - 2.0293792931 + - 0.4312811708 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 2f5e1225c5..6b8bd78342 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.169371985106242 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9412037411 + - 1.1022324231 + - -0.0960994155 + - - 9.31883e-05 + - 0.0002392689 + - 0.378627861 + - - 1.4253280681 + - 0.2638219236 + - -0.096101758 + - - -0.4840945502 + - -1.3660749035 + - -0.0959464916 + - - -1.9599707227 + - 0.9345659683 + - 0.2578738465 + - - -0.6170256716 + - 2.0823173277 + - 0.2587396074 + - - -0.9686024125 + - 1.1349622153 + - -1.1889670157 + - - 7.57909e-05 + - 0.0002487673 + - 1.474250398 + - - 2.1114594854 + - -0.5075024559 + - 0.2586106919 + - - 1.7901820279 + - 1.2298167229 + - 0.2579750842 + - - 1.4672162536 + - 0.2710481157 + - -1.1889929895 + - - -1.4952779638 + - -1.5748166398 + - 0.2580762013 + - - 0.1694567885 + - -2.1653760558 + - 0.2584009815 + - - -0.4982513662 + - -1.4065762382 + - -1.1888479809 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index 09c3962650..f1d93f3d85 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -173,6 +173,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.221156052655562 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2616289415 + - 0.6765797389 + - 0.1023048536 + - - -1.04624e-05 + - -0.0585176282 + - -0.3512115872 + - - 1.2616929486 + - 0.6764581044 + - 0.1022190535 + - - -6.89347e-05 + - -1.4750964303 + - 0.0995916156 + - - -1.2834113204 + - 1.6939037875 + - -0.2919990565 + - - -2.1614593844 + - 0.161759033 + - -0.2380251101 + - - -1.2980440545 + - 0.7342235546 + - 1.1924226586 + - - -6.60311e-05 + - -0.0530583385 + - -1.4543365703 + - - 1.2836176192 + - 1.693743384 + - -0.2921719567 + - - 1.2981350437 + - 0.7341948224 + - 1.1923318875 + - - 2.1614470522 + - 0.1614844266 + - -0.2380813439 + - - -0.9272517078 + - -2.0215100814 + - 0.2056950833 + - - 0.9271251233 + - -2.0212832973 + - 0.2067407949 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index b913a403d8..8eea47b844 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.50223688241574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0770845684 + - 0.0379621396 + - 0.1046197882 + - - 0.7481302506 + - 0.6798309283 + - -0.2756855379 + - - -0.4792685972 + - 0.0033301615 + - 0.3370051187 + - - -1.7407302099 + - 0.7937145783 + - 0.0041389686 + - - -0.6242556416 + - -1.4447612701 + - -0.1219005405 + - - 2.1854206224 + - -0.0195610579 + - 1.1904711889 + - - 2.9169040993 + - 0.6163201651 + - -0.2821452728 + - - 2.167527393 + - -0.9738215127 + - -0.292140774 + - - 0.75508519 + - 1.729706139 + - 0.0327355619 + - - 0.6371600581 + - 0.6827072723 + - -1.3662938202 + - - -0.3507650847 + - 0.0054472757 + - 1.42659433 + - - -1.6650272392 + - 1.8269152096 + - 0.3485240023 + - - -2.6229518558 + - 0.3469818291 + - 0.465987362 + - - -1.9050838425 + - 0.8132146081 + - -1.076975472 + - - -0.7075968416 + - -1.4918494417 + - -1.2118497626 + - - -1.5228586869 + - -1.8987151324 + - 0.2997095647 + - - 0.2264239659 + - -2.0578045795 + - 0.1763163097 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index d7803b491d..29bb9d89c3 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -140,6 +140,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.58949143867009 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2863435652 + - -0.1987139148 + - 0.0017157833 + - - 6.21e-08 + - 0.5404789787 + - -0.0309462311 + - - -1.286343511 + - -0.1987138533 + - 0.0017158396 + - - 1.3143840552 + - -0.9834823649 + - -0.7624705432 + - - 2.1423417246 + - 0.4568104887 + - -0.1539109413 + - - 1.4356889751 + - -0.7108442837 + - 0.9633796871 + - - -1.197e-07 + - 1.6167248582 + - 0.0710913908 + - - -1.4356847907 + - -0.7108517383 + - 0.9633763408 + - - -2.1423420447 + - 0.4568121324 + - -0.1539017473 + - - -1.3143884974 + - -0.9834763562 + - -0.7624765378 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index 82c63407a2..b7245c6a15 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.902149091577294 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5164881178 + - -1.0255342859 + - 0.0046053434 + - - 1.2190699773 + - -0.262684821 + - -0.0071737836 + - - 0.0028678584 + - -0.9431758131 + - 0.0010600373 + - - -1.2129488004 + - -0.273232206 + - 0.0082717962 + - - -2.5144116087 + - -1.0290051403 + - -0.0058221405 + - - -1.2040259086 + - 1.1203009245 + - 0.0100755153 + - - -0.0058050011 + - 1.8127571418 + - -0.0001913904 + - - 1.2013800755 + - 1.1253983903 + - -0.0099103316 + - - 2.5105722841 + - -1.8241336389 + - -0.7382937184 + - - 2.6883813063 + - -1.4874628498 + - 0.9790622686 + - - 3.360602937 + - -0.3703749079 + - -0.2076374233 + - - 0.0068429641 + - -2.0290240565 + - 0.001822866 + - - -3.2176701562 + - -0.6150602999 + - 0.7176902162 + - - -2.3626018561 + - -2.0816623164 + - 0.2310918568 + - - -2.9864763277 + - -0.9726645183 + - -0.9889553938 + - - -2.1428828653 + - 1.662043951 + - 0.0186450717 + - - -0.008516841 + - 2.8957738964 + - -0.000399627 + - - 2.136060294 + - 1.6736195986 + - -0.0185163933 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index 55af275e7a..9c88e657b2 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.32182473947107 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.945879263 + - -0.1194075613 + - -1.5567e-06 + - - 0.5613148248 + - 0.5151289885 + - 4.0046e-06 + - - -0.5613116578 + - -0.5151205554 + - 3.9178e-06 + - - -1.9458818856 + - 0.1194023408 + - -1.1966e-06 + - - 2.0865605905 + - -0.7495568927 + - -0.880754388 + - - 2.7343041877 + - 0.6340957458 + - -0.0002173112 + - - 2.0867307159 + - -0.7492337954 + - 0.8809547833 + - - 0.4522877045 + - 1.1639056937 + - 0.8748705083 + - - 0.4522764902 + - 1.16389981 + - -0.8748652357 + - - -0.4522716264 + - -1.1638850566 + - -0.8748700367 + - - -0.4522786377 + - -1.1639037177 + - 0.8748647957 + - - -2.0866798925 + - 0.7493598566 + - 0.880869681 + - - -2.7342936884 + - -0.6341148891 + - -4.33964e-05 + - - -2.0866391106 + - 0.7494139698 + - -0.8808404138 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index 99ed1674f7..c9ba6d29c5 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -173,6 +173,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.59180383116773 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8753501211 + - -0.1337517772 + - 0.0126241147 + - - 0.503685417 + - 0.5246938108 + - -0.0429017894 + - - -0.6359520447 + - -0.4880379577 + - 0.0196763278 + - - -1.9852023964 + - 0.1274084702 + - -0.0051347681 + - - 1.9989750461 + - -0.7034378485 + - 0.9361150866 + - - 2.0112281706 + - -0.8250899767 + - -0.8217103721 + - - 2.6765213144 + - 0.6044465026 + - -0.0332928815 + - - 0.3969388347 + - 1.2303649686 + - 0.7862026317 + - - 0.4092971697 + - 1.1118300023 + - -0.9603531859 + - - -0.5358125765 + - -1.2058688351 + - -0.8041205449 + - - -0.5169583746 + - -1.095256574 + - 0.9315773486 + - - -2.8676203273 + - -0.4720803247 + - -0.1750848817 + - - -2.1198558393 + - 1.1732168093 + - 0.2350834893 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index dbc9c38b5f..b454b1be03 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -282,6 +282,135 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.85916978374237 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.809127766 + - -0.3543903693 + - -1.73458e-05 + - - 2.5448726791 + - 0.495200219 + - -0.0004597797 + - - 1.2721336199 + - -0.3420051788 + - 0.0003172313 + - - -1.008e-07 + - 0.4951470219 + - 0.0002560748 + - - -1.2721350632 + - -0.3420029882 + - 9.30191e-05 + - - -2.5448743635 + - 0.4952025638 + - 0.0002396344 + - - -3.8091269307 + - -0.3543917604 + - -0.0003571362 + - - 3.8463668985 + - -0.9979038525 + - 0.8815118104 + - - 3.8456145251 + - -0.9999086278 + - -0.8801119319 + - - 4.7087539445 + - 0.2621550295 + - -0.0011046231 + - - 2.5421709861 + - 1.153378448 + - 0.8739777173 + - - 2.5418950188 + - 1.152060876 + - -0.8758868423 + - - 1.2728665622 + - -1.0013671021 + - -0.8750394931 + - - 1.2733365249 + - -1.0005563545 + - 0.8762828225 + - - 6.87925e-05 + - 1.1538965598 + - -0.8754519374 + - - -6.49644e-05 + - 1.1538327948 + - 0.8760100669 + - - -1.2731170754 + - -1.0011546949 + - 0.8756073863 + - - -1.273084877 + - -1.0007647468 + - -0.8757149441 + - - -2.5421874427 + - 1.1523444634 + - 0.8754557726 + - - -2.5418788343 + - 1.1530993734 + - -0.8744093728 + - - -3.8458214254 + - -0.9985109456 + - -0.8814672108 + - - -3.8461468777 + - -0.9993065193 + - 0.8801570286 + - - -4.7087573963 + - 0.2621482503 + - -0.000246437 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index d577e3ba47..ee3fef211c 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -249,6 +249,120 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.003395715871015 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.1955477999 + - -0.2083404981 + - -0.0001215986 + - - 1.8750168132 + - 0.5509055346 + - -5.37103e-05 + - - 0.6637683429 + - -0.3729388396 + - 0.000181178 + - - -0.6637739314 + - 0.3730078267 + - 0.0002246244 + - - -1.8749872816 + - -0.550883958 + - -2.99311e-05 + - - -3.1955690337 + - 0.2082708596 + - -0.0001410833 + - - 4.0499066203 + - 0.4695081734 + - -0.0007036947 + - - 3.2772529329 + - -0.8490850502 + - -0.880688869 + - - 3.2778293489 + - -0.8483026542 + - 0.8809594984 + - - 1.8263921218 + - 1.2065434371 + - -0.8750444335 + - - 1.8266088529 + - 1.2067778849 + - 0.8747731932 + - - 0.71074179 + - -1.0303161045 + - -0.8754464317 + - - 0.7109178612 + - -1.030181554 + - 0.8758992914 + - - -0.7107875656 + - 1.0304404994 + - -0.8753590055 + - - -0.7109102367 + - 1.0301879955 + - 0.8759899785 + - - -1.8265589175 + - -1.2067446069 + - 0.8748047586 + - - -1.8263018365 + - -1.2065315036 + - -0.8750104565 + - - -3.2773431637 + - 0.8489295151 + - -0.8807641873 + - - -3.2778953987 + - 0.8483013347 + - 0.8808861239 + - - -4.0498686646 + - -0.4696529174 + - -0.0006526409 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index bc544220b1..e945ab83c6 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -315,6 +315,150 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.73783009981853 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.458593447 + - -0.2568920731 + - -0.0002872257 + - - 3.1621170182 + - 0.5427116901 + - -0.0002163277 + - - 1.9230270194 + - -0.3434475528 + - 0.0002172689 + - - 0.6191612573 + - 0.4433728154 + - 0.0003346967 + - - -0.619150858 + - -0.4432544033 + - 0.0002886118 + - - -1.923045819 + - 0.343516493 + - 0.0002682798 + - - -3.1620747621 + - -0.5427297408 + - -0.0001640554 + - - -4.4586236991 + - 0.2567543967 + - -0.0003320426 + - - 5.3334864393 + - 0.3942469978 + - -0.0008785279 + - - 4.5203494504 + - -0.8998815198 + - -0.8808355767 + - - 4.5209534771 + - -0.8990961295 + - 0.8807906456 + - - 3.1335209207 + - 1.1994200492 + - -0.8752889069 + - - 3.133873542 + - 1.1998487529 + - 0.8745456707 + - - 1.9498566512 + - -1.0017562806 + - 0.8759755536 + - - 1.9494927513 + - -1.0020448877 + - -0.8753358095 + - - 0.5932538497 + - 1.1016499382 + - -0.8753312939 + - - 0.5933173756 + - 1.1015366448 + - 0.8760864862 + - - -0.593237144 + - -1.1014291241 + - -0.8754545143 + - - -0.5932846011 + - -1.1015245807 + - 0.8759601605 + - - -1.9495824685 + - 1.0021580325 + - -0.8752491605 + - - -1.9498798259 + - 1.0017737342 + - 0.876064833 + - - -3.1338057129 + - -1.1998162114 + - 0.8746350468 + - - -3.1333882013 + - -1.199486479 + - -0.8751978367 + - - -4.5204396388 + - 0.899632836 + - -0.8809570355 + - - -4.5210595859 + - 0.8990545861 + - 0.8806704098 + - - -5.3334489015 + - -0.3944761107 + - -0.0008553788 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index 6094432a9a..e9b8c9e1c7 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.125640282572405 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5370428903 + - -0.325406859 + - -5.6777e-05 + - - 1.2728706781 + - 0.5243570071 + - 7.17869e-05 + - - -2.379e-07 + - -0.3123760747 + - 6.29674e-05 + - - -1.2728708994 + - 0.5243574524 + - -6.38232e-05 + - - -2.53704286 + - -0.3254068562 + - 1.0665e-06 + - - 3.4366908575 + - 0.291085732 + - -9.26699e-05 + - - 2.5737988958 + - -0.9698548715 + - -0.8809029232 + - - 2.5739334443 + - -0.9699524154 + - 0.8807123559 + - - 1.2702337511 + - 1.1819268473 + - -0.874822122 + - - 1.2703170907 + - 1.181794692 + - 0.8750644118 + - - -4.32143e-05 + - -0.9715288961 + - 0.8757172581 + - - 4.30457e-05 + - -0.9716179143 + - -0.8755244109 + - - -1.2703040566 + - 1.181970913 + - 0.874796905 + - - -1.2702457829 + - 1.181751387 + - -0.8750896738 + - - -2.5737330135 + - -0.9701570493 + - -0.8806268662 + - - -2.5739966794 + - -0.9696506562 + - 0.8809881478 + - - -3.4366917652 + - 0.2910842149 + - -0.0003117366 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index 8308771d58..e1bb39e429 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -260,6 +260,125 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.102054010784837 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.7091137553 + - 0.0007738227 + - -0.24002419 + - - -2.2212682886 + - -0.0022402004 + - -0.5633067178 + - - -1.3521965561 + - 0.0008982897 + - 0.6960529838 + - - 0.1191767774 + - 0.0003716889 + - 0.3773374113 + - - 0.8097084519 + - -1.1953455856 + - 0.203270167 + - - 2.1554122854 + - -1.1988705488 + - -0.1342479122 + - - 2.8329144843 + - -0.0002116532 + - -0.3054865838 + - - 2.1556470096 + - 1.1987305419 + - -0.1352097179 + - - 0.8100014259 + - 1.1957497115 + - 0.2025147778 + - - -4.3157795925 + - 0.0006604139 + - -1.1460851022 + - - -3.9839722675 + - -0.8787861354 + - 0.3460238295 + - - -3.9806120726 + - 0.8830624386 + - 0.3434527902 + - - -1.9664849306 + - 0.8699798624 + - -1.1718318573 + - - -1.9685578367 + - -0.878914131 + - -1.166098443 + - - -1.5982351647 + - 0.8800663853 + - 1.2982542974 + - - -1.5980150424 + - -0.8750320338 + - 1.3031860619 + - - 0.2857292425 + - -2.1350603275 + - 0.3397344579 + - - 2.6770205147 + - -2.13915946 + - -0.2610772796 + - - 3.8834107005 + - -0.0004275204 + - -0.5666445049 + - - 2.6774864666 + - 2.1387999759 + - -0.2628369116 + - - 0.2863189758 + - 2.1356741323 + - 0.3385213516 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 602c66ca8a..2be31ace0a 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.84870346693139 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2469921238 + - 1.387823997 + - -0.591766134 + - - 2.73617e-05 + - -7.78839e-05 + - 8.46728e-05 + - - -0.7396663587 + - -0.8650663025 + - -1.0207885584 + - - 1.3389918129 + - -0.6521328801 + - 0.3459339738 + - - -0.8463410271 + - 0.1293787171 + - 1.2666648467 + - - -0.6958539999 + - 1.8770009585 + - -0.8465209212 + - - 0.7771754752 + - 2.026347611 + - 0.1185321484 + - - 0.849337898 + - 1.3228975786 + - -1.5007378958 + - - -0.9300067372 + - -1.8638964574 + - -0.6215498819 + - - -1.7010509884 + - -0.4192626247 + - -1.2858687382 + - - -0.1545165969 + - -0.974047645 + - -1.9366917778 + - - 1.1902424042 + - -1.6479771095 + - 0.7697064132 + - - 1.9645903586 + - -0.7547538825 + - -0.5436598184 + - - 1.8876732034 + - -0.0532681799 + - 1.0764046772 + - - -1.8092412114 + - 0.5956115731 + - 1.0459908224 + - - -1.0399850934 + - -0.8505357419 + - 1.708927204 + - - -0.338388188 + - 0.7423300336 + - 2.0146949624 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index b84abdfc91..ef576dd01d 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 112.590297051689 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7011717253 + - -1.0487884765 + - 0.0 + - - -1.45544043 + - 0.1311546295 + - 0.0 + - - -0.618094957 + - 1.2284270584 + - 0.0 + - - 0.618087528 + - 1.2284178303 + - 0.0 + - - 1.4554441441 + - 0.131154406 + - 0.0 + - - 0.7011750209 + - -1.0487841112 + - 0.0 + - - -1.2219527698 + - -1.9987508846 + - 0.0 + - - -2.5354902031 + - 0.1339871747 + - 0.0 + - - 2.5354922367 + - 0.1340198521 + - 0.0 + - - 1.2219532511 + - -1.9987441611 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index 348b1dbfd8..61619c06f7 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -173,6 +173,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.917100613030794 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9282350909 + - -0.1646306775 + - -0.0315783047 + - - 0.5616604805 + - 0.5068331443 + - 0.0362700298 + - - -0.574790355 + - -0.4490314527 + - 0.0109647041 + - - -1.9745322129 + - 0.0420158384 + - -0.02569173 + - - 2.0308171757 + - -0.7439755812 + - -0.95048316 + - - 2.0663935581 + - -0.8471641665 + - 0.8088273866 + - - 2.7348077534 + - 0.5682666109 + - -0.0035060782 + - - 0.4557560459 + - 1.2225942847 + - -0.7905093628 + - - 0.5038128202 + - 1.126489552 + - 0.9451515987 + - - -0.3764963465 + - -1.5048774147 + - 0.1458197629 + - - -2.6915390235 + - -0.7676188459 + - -0.1553700459 + - - -2.2425110191 + - 0.5733411431 + - 0.8986819102 + - - -2.1244789852 + - 0.761823303 + - -0.8384002067 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index f63579a11a..640ede3739 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -173,6 +173,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.27689681825295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6964099293 + - 1.3030824096 + - -0.0155227676 + - - 0.0003292049 + - 1.34393e-05 + - 0.1590986915 + - - 1.4771993735 + - -0.0487355014 + - -0.0155610517 + - - -0.7808182759 + - -1.254336954 + - -0.0155169454 + - - -1.6923546524 + - 1.2918425177 + - 0.4323452953 + - - -0.1296282992 + - 2.126535244 + - 0.4238394599 + - - -0.833479261 + - 1.5484365969 + - -1.0813880933 + - - 1.7588072198 + - -0.0567460534 + - -1.0812841714 + - - 1.9658983665 + - 0.8204928544 + - 0.4295790801 + - - 1.906654706 + - -0.9498548987 + - 0.4270504829 + - - -1.7706360285 + - -1.1807853322 + - 0.4400841389 + - - -0.9415377815 + - -1.4852875799 + - -1.0813118414 + - - -0.2655265086 + - -2.1147737102 + - 0.4160980882 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index 371f5e52cf..86116e40b1 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.3909123042991698 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9518210188 + - -0.0782432585 + - 3.0324e-05 + - - 0.5316941586 + - 0.3956457286 + - -6.66705e-05 + - - -0.5316896242 + - -0.3956274527 + - -5.97892e-05 + - - -1.9518243738 + - 0.0782341778 + - 3.22215e-05 + - - 2.0030571038 + - -1.1674792225 + - -0.0011566085 + - - 2.4894947722 + - 0.2873970374 + - 0.8777395885 + - - 2.4903173844 + - 0.2893737366 + - -0.8763365972 + - - 0.3778088165 + - 1.4729179276 + - -4.06378e-05 + - - -0.3777942127 + - -1.4728984395 + - -4.34668e-05 + - - -2.4901870164 + - -0.2890817704 + - -0.8765450334 + - - -2.4896049588 + - -0.2877529067 + - 0.8775297991 + - - -2.0030989648 + - 1.1674684664 + - -0.0007635589 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) : class: CalculatedDataEntry thermo_data: From b4a204d806c75a078964a749276921d073465952 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Wed, 27 May 2020 17:45:17 -0400 Subject: [PATCH 36/75] Add wB97M-V/def2-TZVP calculations --- input/reference_sets/main/(E)-Diazene.yml | 34 +++++ .../main/(Methylamino)methyl.yml | 59 +++++++ .../main/(Methylthio)cyclopentane.yml | 109 +++++++++++++ .../main/(Methylthio)ethane.yml | 74 +++++++++ .../reference_sets/main/(R)-(-)-2-Butanol.yml | 89 +++++++++++ input/reference_sets/main/(Z)-2-Pentene.yml | 89 +++++++++++ .../main/1-(Methylthio)butane.yml | 104 +++++++++++++ input/reference_sets/main/1-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/1-Butene.yml | 74 +++++++++ input/reference_sets/main/1-Butyne.yml | 64 ++++++++ input/reference_sets/main/1-Hydroxyethyl.yml | 54 +++++++ .../main/1-Methyl-1H-Pyrrole.yml | 79 ++++++++++ .../main/1-Methylcyclopentene.yml | 94 ++++++++++++ input/reference_sets/main/1-Methylethenyl.yml | 54 +++++++ input/reference_sets/main/1-Pentanethiol.yml | 104 +++++++++++++ input/reference_sets/main/1-Pentanol.yml | 104 +++++++++++++ input/reference_sets/main/1-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/1-Propanol.yml | 74 +++++++++ input/reference_sets/main/1-Propenyl.yml | 54 +++++++ .../reference_sets/main/1-Propynyl anion.yml | 44 ++++++ input/reference_sets/main/1-Propynyl.yml | 44 ++++++ .../reference_sets/main/11-Dichloroethane.yml | 54 +++++++ .../reference_sets/main/11-Dichloroethene.yml | 44 ++++++ .../reference_sets/main/11-Difluoroethane.yml | 54 +++++++ .../reference_sets/main/11-Difluoroethene.yml | 44 ++++++ .../main/11-Dimethoxyethane.yml | 94 ++++++++++++ .../main/111-Trichloroethane.yml | 54 +++++++ input/reference_sets/main/12-Butadiene.yml | 64 ++++++++ .../reference_sets/main/12-Butanediamine.yml | 104 +++++++++++++ .../reference_sets/main/12-Diaminopropane.yml | 89 +++++++++++ .../reference_sets/main/12-Dichloroethane.yml | 54 +++++++ .../main/12-Difluoroacetylene.yml | 34 +++++ .../reference_sets/main/12-Difluoroethane.yml | 54 +++++++ .../main/12-Dimethoxyethane.yml | 94 ++++++++++++ .../reference_sets/main/12-Ethanedithiol.yml | 64 ++++++++ .../main/12-Propadienyl anion.yml | 44 ++++++ .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 64 ++++++++ input/reference_sets/main/13-Butadiyne.yml | 44 ++++++ .../main/13-Dithiane-2-thione.yml | 64 ++++++++ .../reference_sets/main/13-Propanedithiol.yml | 79 ++++++++++ input/reference_sets/main/135-Triazine.yml | 59 +++++++ input/reference_sets/main/135-Trioxane.yml | 74 +++++++++ .../reference_sets/main/14-Butanedithiol.yml | 94 ++++++++++++ .../main/14-Difluorobenzene.yml | 74 +++++++++ input/reference_sets/main/14-Dioxane.yml | 84 ++++++++++ input/reference_sets/main/15-Hexadiene.yml | 94 ++++++++++++ input/reference_sets/main/1H-124-Triazole.yml | 54 +++++++ input/reference_sets/main/1H-Imidazole.yml | 59 +++++++ input/reference_sets/main/1H-Pyrazole.yml | 59 +++++++ .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Bromoethanol.yml | 59 +++++++ input/reference_sets/main/2-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/2-Butyne.yml | 64 ++++++++ .../reference_sets/main/2-Butynedinitrile.yml | 44 ++++++ input/reference_sets/main/2-Chlorobutane.yml | 84 ++++++++++ input/reference_sets/main/2-Chloroethanol.yml | 59 +++++++ input/reference_sets/main/2-Hydroxyethyl.yml | 54 +++++++ .../reference_sets/main/2-Methoxypropane.yml | 89 +++++++++++ .../main/2-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-1-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-1-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 104 +++++++++++++ .../main/2-Methyl-2-(methylthio)propane.yml | 104 +++++++++++++ .../main/2-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-2-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-2-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-2H-tetrazole.yml | 64 ++++++++ .../main/2-Methylpropanamide.yml | 89 +++++++++++ .../reference_sets/main/2-Methylthiophene.yml | 74 +++++++++ input/reference_sets/main/2-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/2-Propanol.yml | 74 +++++++++ input/reference_sets/main/2-Propynyl.yml | 44 ++++++ input/reference_sets/main/2-Propynylidyne.yml | 34 +++++ .../main/22-Dimethyl-1-propanethiol.yml | 104 +++++++++++++ input/reference_sets/main/23-Butanedione.yml | 74 +++++++++ .../main/23-Dihydrothiophene.yml | 69 +++++++++ .../reference_sets/main/23-Dimethylbutane.yml | 114 ++++++++++++++ .../main/25-Dihydrothiophene.yml | 69 +++++++++ .../main/3-Ethylsulphinyl-1-propene.yml | 99 ++++++++++++ .../main/3-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanone.yml | 94 ++++++++++++ .../main/3-Methylenepentane.yml | 104 +++++++++++++ .../reference_sets/main/3-Methylisoxazole.yml | 69 +++++++++ .../reference_sets/main/3-Methylthiophene.yml | 74 +++++++++ .../main/34-Dihydro-2H-pyran.yml | 84 ++++++++++ .../main/4-Methylene-2-oxetanone.yml | 64 ++++++++ .../reference_sets/main/4-Methylthiazole.yml | 69 +++++++++ .../main/4-Thiazolecarbonitrile.yml | 59 +++++++ .../main/45-Dihydro-2-methyl-oxazole.yml | 79 ++++++++++ .../reference_sets/main/5-Methylisoxazole.yml | 69 +++++++++ input/reference_sets/main/Acetaldehyde.yml | 49 ++++++ input/reference_sets/main/Acetaldoxime.yml | 59 +++++++ input/reference_sets/main/Acetic acid.yml | 54 +++++++ input/reference_sets/main/Acetone.yml | 64 ++++++++ input/reference_sets/main/Acetonyl.yml | 59 +++++++ input/reference_sets/main/Acetyl chloride.yml | 49 ++++++ input/reference_sets/main/Acetyl.yml | 44 ++++++ input/reference_sets/main/Acetylene.yml | 34 +++++ input/reference_sets/main/Adamantane.yml | 144 ++++++++++++++++++ input/reference_sets/main/Allene.yml | 49 ++++++ input/reference_sets/main/Allyl.yml | 54 +++++++ input/reference_sets/main/Amidogen.yml | 29 ++++ input/reference_sets/main/Aminomethyl.yml | 44 ++++++ input/reference_sets/main/Aminomethylium.yml | 44 ++++++ input/reference_sets/main/Ammonia.yml | 34 +++++ input/reference_sets/main/Ammonium.yml | 39 +++++ input/reference_sets/main/Aniline.yml | 84 ++++++++++ input/reference_sets/main/Anisole.yml | 94 ++++++++++++ input/reference_sets/main/Azanide.yml | 29 ++++ input/reference_sets/main/Benzaldehyde.yml | 84 ++++++++++ input/reference_sets/main/Benzene.yml | 74 +++++++++ input/reference_sets/main/Benzenethiol.yml | 79 ++++++++++ input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 84 ++++++++++ .../main/Bicyclo1.1.0butane.yml | 64 ++++++++ .../main/Bromine monochloride.yml | 24 +++ .../main/Bromine monofluoride.yml | 24 +++ .../reference_sets/main/Bromine monoxide.yml | 24 +++ .../main/Bromodifluoromethane.yml | 39 +++++ .../main/Bromotrichloromethane.yml | 39 +++++ .../main/Bromotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Butanamide.yml | 89 +++++++++++ input/reference_sets/main/Carbon dioxide.yml | 29 ++++ .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 24 +++ input/reference_sets/main/Carbonic acid.yml | 44 ++++++ .../main/Carbonoxidesulfide.yml | 29 ++++ .../reference_sets/main/Chlorine fluoride.yml | 24 +++ .../reference_sets/main/Chlorine monoxide.yml | 24 +++ .../main/Chloro hypochlorite.yml | 29 ++++ input/reference_sets/main/Chloroacetylene.yml | 34 +++++ input/reference_sets/main/Chlorobenzene.yml | 74 +++++++++ .../reference_sets/main/Chlorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Chloroethane.yml | 54 +++++++ input/reference_sets/main/Chloroform.yml | 39 +++++ input/reference_sets/main/Chloroformyl.yml | 29 ++++ input/reference_sets/main/Chloromethane.yml | 39 +++++ input/reference_sets/main/Chloromethyl.yml | 34 +++++ input/reference_sets/main/Chloromethylene.yml | 29 ++++ .../main/Chlorooxy hypochlorite.yml | 34 +++++ .../main/Chlorotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Cyanato.yml | 29 ++++ input/reference_sets/main/Cyanic acid.yml | 34 +++++ input/reference_sets/main/Cyanic fluoride.yml | 29 ++++ input/reference_sets/main/Cyanide.yml | 24 +++ .../reference_sets/main/Cyanogen chloride.yml | 29 ++++ input/reference_sets/main/Cyanogen.yml | 34 +++++ input/reference_sets/main/Cyclobutane.yml | 74 +++++++++ input/reference_sets/main/Cyclobutene.yml | 64 ++++++++ input/reference_sets/main/Cyclobutylamine.yml | 84 ++++++++++ input/reference_sets/main/Cyclohexane.yml | 104 +++++++++++++ input/reference_sets/main/Cyclohexanone.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentadiene.yml | 69 +++++++++ .../reference_sets/main/Cyclopentanamine.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentane.yml | 89 +++++++++++ .../reference_sets/main/Cyclopentanethiol.yml | 94 ++++++++++++ input/reference_sets/main/Cyclopentene.yml | 79 ++++++++++ .../reference_sets/main/Cycloprop-1-enyl.yml | 44 ++++++ .../reference_sets/main/Cycloprop-2-enyl.yml | 44 ++++++ input/reference_sets/main/Cyclopropane.yml | 59 +++++++ .../main/Cyclopropanecarbonitrile.yml | 64 ++++++++ input/reference_sets/main/Cyclopropene.yml | 49 ++++++ .../main/Cyclopropenylidene.yml | 39 +++++ input/reference_sets/main/Diazenyl.yml | 29 ++++ input/reference_sets/main/Diazynium.yml | 29 ++++ input/reference_sets/main/Dibromine.yml | 24 +++ input/reference_sets/main/Dibromophosgene.yml | 34 +++++ input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 34 +++++ input/reference_sets/main/Dichloromethane.yml | 39 +++++ input/reference_sets/main/Dichloromethyl.yml | 34 +++++ .../reference_sets/main/Dichloromethylene.yml | 29 ++++ .../reference_sets/main/Diethyl sulfoxide.yml | 94 ++++++++++++ .../main/Diethylhydroxylamine.yml | 99 ++++++++++++ input/reference_sets/main/Difluorine.yml | 24 +++ .../main/Difluorodichloromethane.yml | 39 +++++ .../reference_sets/main/Difluorodioxidane.yml | 34 +++++ .../reference_sets/main/Difluoromethylene.yml | 29 ++++ .../reference_sets/main/Difluorophosgene.yml | 34 +++++ .../main/Dihydro-2-(3H)-thiophenone.yml | 74 +++++++++ .../main/Dihydro-3-(2H)-thiophenone.yml | 74 +++++++++ input/reference_sets/main/Dihydrogen.yml | 24 +++ .../reference_sets/main/Dimethoxymethane.yml | 79 ++++++++++ .../main/Dimethyl disulfide.yml | 64 ++++++++ .../main/Dimethyl ester sulfurous acid.yml | 74 +++++++++ input/reference_sets/main/Dimethyl ether.yml | 59 +++++++ .../reference_sets/main/Dimethyl sulfate.yml | 79 ++++++++++ .../reference_sets/main/Dimethyl sulfide.yml | 59 +++++++ .../main/Dimethyl sulfoxide.yml | 64 ++++++++ input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen dioxide.yml | 34 +++++ .../main/Dinitrogen pentoxide.yml | 49 ++++++ .../main/Dinitrogen tetraoxide.yml | 44 ++++++ .../main/Dinitrogen trioxide.yml | 39 +++++ input/reference_sets/main/Dinitrogen.yml | 24 +++ input/reference_sets/main/Dioxidanide.yml | 29 ++++ input/reference_sets/main/Dioxidanyl.yml | 29 ++++ input/reference_sets/main/Dioxirane.yml | 39 +++++ input/reference_sets/main/Dioxygen.yml | 24 +++ input/reference_sets/main/Dioxymethyl.yml | 39 +++++ .../reference_sets/main/Disulfur monoxide.yml | 29 ++++ input/reference_sets/main/Disulfur.yml | 24 +++ input/reference_sets/main/Ethane.yml | 54 +++++++ .../reference_sets/main/Ethanedithioamide.yml | 64 ++++++++ input/reference_sets/main/Ethanethiol.yml | 59 +++++++ input/reference_sets/main/Ethanol.yml | 59 +++++++ input/reference_sets/main/Ethenol.yml | 49 ++++++ input/reference_sets/main/Ethoxide.yml | 54 +++++++ input/reference_sets/main/Ethoxy.yml | 54 +++++++ .../main/Ethoxyacetonitrile.yml | 79 ++++++++++ input/reference_sets/main/Ethoxyethene.yml | 79 ++++++++++ input/reference_sets/main/Ethyl acetate.yml | 84 ++++++++++ input/reference_sets/main/Ethyl bromide.yml | 54 +++++++ .../main/Ethyl methyl sulfite.yml | 89 +++++++++++ .../main/Ethyl propyl sulfide.yml | 104 +++++++++++++ input/reference_sets/main/Ethyl.yml | 49 ++++++ input/reference_sets/main/Ethylbenzene.yml | 104 +++++++++++++ .../reference_sets/main/Ethylcyclobutane.yml | 104 +++++++++++++ input/reference_sets/main/Ethylene glycol.yml | 64 ++++++++ input/reference_sets/main/Ethylene.yml | 44 ++++++ input/reference_sets/main/Ethylenediamine.yml | 74 +++++++++ input/reference_sets/main/Ethylidene.yml | 44 ++++++ input/reference_sets/main/Ethylidyne.yml | 39 +++++ input/reference_sets/main/Ethynol anion.yml | 34 +++++ input/reference_sets/main/Fluoroacetylene.yml | 34 +++++ input/reference_sets/main/Fluorobenzene.yml | 74 +++++++++ .../reference_sets/main/Fluorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Fluoroethane.yml | 54 +++++++ input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 29 ++++ input/reference_sets/main/Fluoromethylene.yml | 29 ++++ .../reference_sets/main/Fluoromethylidyne.yml | 24 +++ input/reference_sets/main/Fluorooxidanyl.yml | 24 +++ .../main/Formaldehyde cation.yml | 34 +++++ input/reference_sets/main/Formaldehyde.yml | 34 +++++ input/reference_sets/main/Formate.yml | 34 +++++ input/reference_sets/main/Formic acid.yml | 39 +++++ input/reference_sets/main/Formyl anion.yml | 29 ++++ input/reference_sets/main/Formyl chloride.yml | 34 +++++ input/reference_sets/main/Formyl fluoride.yml | 34 +++++ input/reference_sets/main/Formyl.yml | 29 ++++ input/reference_sets/main/Formyloxidanyl.yml | 34 +++++ input/reference_sets/main/Fulminic acid.yml | 34 +++++ input/reference_sets/main/Fulvene.yml | 74 +++++++++ input/reference_sets/main/Furan.yml | 59 +++++++ input/reference_sets/main/Glyoxal.yml | 44 ++++++ input/reference_sets/main/Hydrazine.yml | 44 ++++++ .../main/Hydrazinecarbothioamide.yml | 64 ++++++++ input/reference_sets/main/Hydrazino.yml | 39 +++++ input/reference_sets/main/Hydrazoic acid.yml | 34 +++++ .../reference_sets/main/Hydrogen bromide.yml | 24 +++ .../reference_sets/main/Hydrogen chloride.yml | 24 +++ .../reference_sets/main/Hydrogen cyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen fluoride.yml | 24 +++ .../main/Hydrogen isocyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen peroxide.yml | 34 +++++ .../reference_sets/main/Hydrogen sulfide.yml | 29 ++++ input/reference_sets/main/Hydroxide.yml | 24 +++ input/reference_sets/main/Hydroxyformyl.yml | 34 +++++ input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 39 +++++ input/reference_sets/main/Hydroxymethyl.yml | 39 +++++ .../reference_sets/main/Hydroxymethylene.yml | 34 +++++ .../reference_sets/main/Hydroxymethylium.yml | 39 +++++ .../main/Hydroxyoxomethylium.yml | 34 +++++ input/reference_sets/main/Hypobromite.yml | 24 +++ .../reference_sets/main/Hypobromous acid.yml | 29 ++++ .../reference_sets/main/Hypochlorous acid.yml | 29 ++++ .../reference_sets/main/Hypoflorous acid.yml | 29 ++++ input/reference_sets/main/Hypofluorite.yml | 24 +++ input/reference_sets/main/Imidogen.yml | 24 +++ input/reference_sets/main/Iminomethyl.yml | 34 +++++ input/reference_sets/main/Isobutene.yml | 74 +++++++++ input/reference_sets/main/Isocyanic acid.yml | 34 +++++ .../reference_sets/main/Isofulminic acid.yml | 34 +++++ input/reference_sets/main/Isoprene.yml | 79 ++++++++++ input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 49 ++++++ .../main/Metadifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Methane.yml | 39 +++++ input/reference_sets/main/Methanethiol.yml | 44 ++++++ input/reference_sets/main/Methanide.yml | 34 +++++ input/reference_sets/main/Methanimine.yml | 39 +++++ input/reference_sets/main/Methanol.yml | 44 ++++++ input/reference_sets/main/Methoxide.yml | 39 +++++ input/reference_sets/main/Methoxy.yml | 39 +++++ .../main/Methoxyacetonitrile.yml | 64 ++++++++ input/reference_sets/main/Methyl bromide.yml | 39 +++++ input/reference_sets/main/Methyl fluoride.yml | 39 +++++ input/reference_sets/main/Methyl formate.yml | 54 +++++++ .../main/Methyl hydroperoxide.yml | 49 ++++++ input/reference_sets/main/Methyl nitrate.yml | 54 +++++++ input/reference_sets/main/Methyl nitrite.yml | 49 ++++++ .../main/Methyl propyl ether.yml | 89 +++++++++++ input/reference_sets/main/Methyl.yml | 34 +++++ .../main/Methylamidogen anion.yml | 44 ++++++ input/reference_sets/main/Methylamidogen.yml | 44 ++++++ input/reference_sets/main/Methylamine.yml | 49 ++++++ .../main/Methylcyclopentane.yml | 104 +++++++++++++ .../main/Methylene fluoride.yml | 39 +++++ input/reference_sets/main/Methylene.yml | 29 ++++ .../main/Methyleneamidogen anion.yml | 34 +++++ .../reference_sets/main/Methyleneamidogen.yml | 34 +++++ input/reference_sets/main/Methylidyne.yml | 24 +++ input/reference_sets/main/Methylium.yml | 34 +++++ .../main/Methylperoxy anion.yml | 44 ++++++ input/reference_sets/main/Methylperoxy.yml | 44 ++++++ input/reference_sets/main/Methylthiirane.yml | 64 ++++++++ input/reference_sets/main/Nitrate.yml | 34 +++++ input/reference_sets/main/Nitric acid.yml | 39 +++++ input/reference_sets/main/Nitric oxide.yml | 24 +++ input/reference_sets/main/Nitrilomethyl.yml | 24 +++ input/reference_sets/main/Nitrite.yml | 29 ++++ input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 29 ++++ input/reference_sets/main/Nitromethane.yml | 49 ++++++ input/reference_sets/main/Nitronium.yml | 29 ++++ input/reference_sets/main/Nitrooxidanyl.yml | 34 +++++ .../reference_sets/main/Nitrosyl chloride.yml | 29 ++++ .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 34 +++++ input/reference_sets/main/Nitrous oxide.yml | 29 ++++ input/reference_sets/main/Nitroxyl.yml | 34 +++++ input/reference_sets/main/Nitryl chloride.yml | 34 +++++ input/reference_sets/main/Octasulfur.yml | 54 +++++++ .../main/Orthodifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Oxetane.yml | 64 ++++++++ input/reference_sets/main/Oxirane.yml | 49 ++++++ input/reference_sets/main/Oxoethenyl.yml | 34 +++++ input/reference_sets/main/Oxomethylium.yml | 29 ++++ input/reference_sets/main/Oxonium.yml | 34 +++++ .../reference_sets/main/Oxygen difluoride.yml | 29 ++++ input/reference_sets/main/Ozone.yml | 29 ++++ .../main/Peroxyhypochlorous acid.yml | 34 +++++ .../main/Peroxynitrous acid.yml | 39 +++++ input/reference_sets/main/Phenide.yml | 69 +++++++++ input/reference_sets/main/Phenol.yml | 79 ++++++++++ input/reference_sets/main/Phenolate.yml | 74 +++++++++ input/reference_sets/main/Phenoxy.yml | 74 +++++++++ input/reference_sets/main/Phenyl.yml | 69 +++++++++ input/reference_sets/main/Phenylethene.yml | 94 ++++++++++++ input/reference_sets/main/Phenylium.yml | 69 +++++++++ input/reference_sets/main/Phosgene.yml | 34 +++++ input/reference_sets/main/Piperidine.yml | 99 ++++++++++++ .../reference_sets/main/Propadienylidene.yml | 39 +++++ input/reference_sets/main/Propanamide.yml | 74 +++++++++ input/reference_sets/main/Propane.yml | 69 +++++++++ input/reference_sets/main/Propene.yml | 59 +++++++ input/reference_sets/main/Propionaldehyde.yml | 64 ++++++++ input/reference_sets/main/Propyl.yml | 64 ++++++++ input/reference_sets/main/Propylene oxide.yml | 64 ++++++++ input/reference_sets/main/Propyne.yml | 49 ++++++ input/reference_sets/main/Propynylidene.yml | 39 +++++ input/reference_sets/main/Pyridine.yml | 69 +++++++++ input/reference_sets/main/Pyrrolidine.yml | 84 ++++++++++ .../main/S-Ethyl thioacetate.yml | 84 ++++++++++ .../main/S-Isopropyl thioacetate.yml | 99 ++++++++++++ input/reference_sets/main/Succinic acid.yml | 84 ++++++++++ input/reference_sets/main/Succinonitrile.yml | 64 ++++++++ input/reference_sets/main/Sulfanyl.yml | 24 +++ .../main/Sulfur Hexafluoride.yml | 49 ++++++ input/reference_sets/main/Sulfur dioxide.yml | 29 ++++ input/reference_sets/main/Sulfur monoxide.yml | 24 +++ input/reference_sets/main/Sulfur trioxide.yml | 34 +++++ input/reference_sets/main/Sulfuric acid.yml | 49 ++++++ .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 39 +++++ .../main/Tetrafluoroethylene.yml | 44 ++++++ .../main/Tetrafluoromethane.yml | 39 +++++ .../main/Tetrahydro-2-methylthiophene.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-pyran.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-thiopyran.yml | 94 ++++++++++++ .../main/Tetrahydro-3-methylthiophene.yml | 94 ++++++++++++ input/reference_sets/main/Tetrahydrofuran.yml | 79 ++++++++++ .../main/Tetrahydrothiophene.yml | 79 ++++++++++ .../main/Tetramethylthiourea.yml | 114 ++++++++++++++ input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thiirane.yml | 49 ++++++ input/reference_sets/main/Thioacetamide.yml | 59 +++++++ input/reference_sets/main/Thiophene.yml | 59 +++++++ input/reference_sets/main/Thiourea.yml | 54 +++++++ input/reference_sets/main/Toluene.yml | 89 +++++++++++ input/reference_sets/main/Trichloromethyl.yml | 34 +++++ input/reference_sets/main/Trifluoromethyl.yml | 34 +++++ input/reference_sets/main/Trimethylamine.yml | 79 ++++++++++ .../reference_sets/main/Trimethylthiirane.yml | 94 ++++++++++++ input/reference_sets/main/Trioxidane.yml | 39 +++++ input/reference_sets/main/Trioxidanyl.yml | 34 +++++ input/reference_sets/main/Vinoxide.yml | 44 ++++++ input/reference_sets/main/Vinoxy.yml | 44 ++++++ input/reference_sets/main/Vinyl anion.yml | 39 +++++ input/reference_sets/main/Vinyl bromide.yml | 44 ++++++ input/reference_sets/main/Vinyl chloride.yml | 44 ++++++ input/reference_sets/main/Vinyl ether.yml | 69 +++++++++ input/reference_sets/main/Vinyl fluoride.yml | 44 ++++++ input/reference_sets/main/Vinyl.yml | 39 +++++ input/reference_sets/main/Vinylidene.yml | 34 +++++ input/reference_sets/main/Water.yml | 29 ++++ .../main/cis-12-Dichloroethene.yml | 44 ++++++ input/reference_sets/main/cyclohexene.yml | 94 ++++++++++++ .../main/gammaButyrolactone.yml | 74 +++++++++ input/reference_sets/main/iso-Butane.yml | 84 ++++++++++ input/reference_sets/main/iso-Butyl.yml | 79 ++++++++++ input/reference_sets/main/iso-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/iso-Propyl.yml | 64 ++++++++ input/reference_sets/main/meta-Xylene.yml | 104 +++++++++++++ input/reference_sets/main/n-Butane.yml | 84 ++++++++++ input/reference_sets/main/n-Butyl.yml | 79 ++++++++++ input/reference_sets/main/n-Heptane.yml | 129 ++++++++++++++++ input/reference_sets/main/n-Hexane.yml | 114 ++++++++++++++ input/reference_sets/main/n-Octane.yml | 144 ++++++++++++++++++ input/reference_sets/main/n-Pentane.yml | 99 ++++++++++++ .../reference_sets/main/n-Propyl benzene.yml | 119 +++++++++++++++ input/reference_sets/main/neo-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/o-Benzyne.yml | 64 ++++++++ input/reference_sets/main/sec-Butyl.yml | 79 ++++++++++ input/reference_sets/main/t-Butyl.yml | 79 ++++++++++ input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 421 files changed, 23979 insertions(+) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 862912c979..7087448e70 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -209,6 +209,40 @@ calculated_data: - N - N - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.15159375859204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1715323602 + - -0.6614383827 + - -0.0 + - - 0.5868374068 + - 0.1886373999 + - 0.0 + - - -0.5868374068 + - -0.1886373999 + - 0.0 + - - -1.1715323602 + - 0.6614383827 + - -0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index 2a742f5d24..8ec7a9d534 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -365,6 +365,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.00847126801354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1830607931 + - -0.1872974376 + - -0.0323381613 + - - -0.0933021208 + - 0.4756312921 + - 0.1302008329 + - - -1.247204914 + - -0.2523492793 + - -0.0771727018 + - - 1.3609753661 + - -0.5229514861 + - -1.0607263537 + - - 1.2159700255 + - -1.0617797556 + - 0.6188721816 + - - 1.9873800108 + - 0.4836405342 + - 0.2654592619 + - - -0.1184476556 + - 1.4169872065 + - -0.2280976518 + - - -2.1821102701 + - 0.2861633221 + - -0.0602766116 + - - -1.2257879055 + - -1.2935985644 + - 0.2104285219 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index e3d601e662..fcb3a96c4a 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -674,6 +674,115 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.50545075588146 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.577114409 + - -0.4956167039 + - 0.0046452684 + - - 1.2423634062 + - 0.6347623913 + - 0.4341968718 + - - 0.0022645949 + - 0.1504057629 + - -0.8039874667 + - - -1.2151546276 + - 1.0640185006 + - -0.6428235025 + - - -2.0038325764 + - 0.4632522754 + - 0.5350015665 + - - -1.5798804683 + - -1.0232650561 + - 0.6115505211 + - - -0.5932078694 + - -1.2341504987 + - -0.5478528312 + - - 2.8682991674 + - -0.3722303476 + - -1.0386385467 + - - 2.3085387726 + - -1.5344676427 + - 0.1902571879 + - - 3.4263308881 + - -0.2403400299 + - 0.6360806491 + - - 0.4625209914 + - 0.2392390703 + - -1.7897083672 + - - -1.8047886248 + - 1.0099221566 + - -1.5612030838 + - - -0.9414677607 + - 2.1082907455 + - -0.4898051438 + - - -3.0780138815 + - 0.5778476265 + - 0.3897499738 + - - -1.7516504669 + - 0.9778274516 + - 1.4621607747 + - - -2.4306900585 + - -1.7004238821 + - 0.5387159963 + - - -1.0889769866 + - -1.2251626298 + - 1.5629729266 + - - -1.1271651734 + - -1.5470009274 + - -1.4505301318 + - - 0.1554278611 + - -1.9975655325 + - -0.3364035181 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index 29c84249c1..2fad9b0923 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.411515505828588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8104371454 + - -0.5543603106 + - 0.259321061 + - - 0.9380298351 + - 0.4402487629 + - -0.489991724 + - - -0.7084798316 + - 0.6783894955 + - 0.2192314733 + - - -1.4396345546 + - -0.929534928 + - -0.1385347034 + - - 1.9326157604 + - -0.2516810093 + - 1.2992864198 + - - 2.7982147292 + - -0.6200183558 + - -0.2013148982 + - - 1.3740202027 + - -1.553445504 + - 0.2475288001 + - - 0.8260375688 + - 0.1545874387 + - -1.5382020875 + - - 1.3915758004 + - 1.4322348758 + - -0.4765900215 + - - -1.39197498 + - -1.147650736 + - -1.2056709747 + - - -0.9622472271 + - -1.7303672003 + - 0.423369332 + - - -2.4855591041 + - -0.8760125823 + - 0.1591220555 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index 0f31cc3bb7..0fc5631bf3 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.67160847345059 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.778805864 + - 0.677534909 + - -0.0006375925 + - - -0.4745316132 + - -0.0307887114 + - -0.3241319652 + - - -0.4680862246 + - -1.3537000605 + - 0.2123539619 + - - 0.7284128949 + - 0.6840858413 + - 0.2641585462 + - - 2.0513987604 + - 0.0300774175 + - -0.1101973376 + - - -1.9096101297 + - 0.7446776599 + - 1.0808636243 + - - -2.6322513707 + - 0.1369423397 + - -0.416254589 + - - -1.7880633948 + - 1.6858833293 + - -0.4180004944 + - - -0.3504120476 + - -0.0816209971 + - -1.4157791741 + - - -1.2167599302 + - -1.8330672159 + - -0.1540469173 + - - 0.6093014427 + - 0.7013472578 + - 1.3517251656 + - - 0.7096246106 + - 1.7229195145 + - -0.0764884034 + - - 2.1913049869 + - 0.0260568381 + - -1.1937364679 + - - 2.8930027365 + - 0.5634881017 + - 0.3326652281 + - - 2.0797078245 + - -1.002483083 + - 0.2350704268 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index edfb2a2094..51d681a9c4 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.3317528386640203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0347162053 + - -0.6880011787 + - 0.0698181142 + - - 1.2929307524 + - 0.610978835 + - 0.1598468775 + - - 0.013740771 + - 0.8334421672 + - -0.1211773123 + - - -1.0111337027 + - -0.1579806399 + - -0.5865778867 + - - -2.1550075345 + - -0.3077723419 + - 0.4170585373 + - - 2.5009080809 + - -0.9288999584 + - 1.0277481372 + - - 1.3941162201 + - -1.5216384409 + - -0.2103118271 + - - 2.8409363602 + - -0.6210849526 + - -0.6644489105 + - - 1.8848273558 + - 1.4580792032 + - 0.4945062849 + - - -0.3592407274 + - 1.8465091161 + - 0.0109463025 + - - -1.4198394378 + - 0.1820223843 + - -1.5432788867 + - - -0.5561289393 + - -1.1304814252 + - -0.7755233228 + - - -2.6309555309 + - 0.6551127078 + - 0.6122988247 + - - -2.9201524585 + - -0.9904883621 + - 0.0456870357 + - - -1.7859498718 + - -0.6931313223 + - 1.3685663822 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index bc54d05cba..a05c775a2f 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.6472355554392 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0167825684 + - -0.6067389879 + - 0.1497942522 + - - 1.7263374038 + - 0.140191123 + - 0.4608178635 + - - 0.8488963787 + - 0.3174043115 + - -0.7712526963 + - - -0.4513623626 + - 1.0666853983 + - -0.5041327087 + - - -1.6039842585 + - 0.247096434 + - 0.6264858718 + - - -2.0897592811 + - -1.1573681813 + - -0.3928352395 + - - 3.6337845552 + - -0.7272910201 + - 1.0407295949 + - - 3.61026082 + - -0.0753926303 + - -0.597364944 + - - 2.8052289717 + - -1.602767396 + - -0.245445505 + - - 1.9600309546 + - 1.1254053446 + - 0.8774992718 + - - 1.161853329 + - -0.3914085429 + - 1.2297474857 + - - 1.4064577848 + - 0.8677871946 + - -1.5370195448 + - - 0.627733084 + - -0.6616529915 + - -1.2076401099 + - - -0.2402862898 + - 2.0310405305 + - -0.0361648093 + - - -0.9791445652 + - 1.2720379432 + - -1.4378477686 + - - -2.4885335463 + - -0.8211946937 + - -1.3502193643 + - - -1.2637461977 + - -1.8467101107 + - -0.5601961457 + - - -2.8752590071 + - -1.684438553 + - 0.1457990634 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index 7a482f8d6b..e5dde0cecd 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.711499156496124 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3431983318 + - -0.2042755022 + - 0.0788937464 + - - 0.7512318974 + - 0.6590242434 + - -0.0472427688 + - - -0.4599361476 + - -0.2567689049 + - 0.0272381946 + - - -1.7758166722 + - 0.5109592232 + - -0.0386060119 + - - -2.9883812038 + - -0.4087017116 + - 0.029506467 + - - 2.2086585281 + - -0.934774777 + - -1.0364683704 + - - 0.7357681361 + - 1.2556718914 + - -0.9598278862 + - - 0.7510174128 + - 1.3588077463 + - 0.7908478743 + - - -0.4178337121 + - -0.9786212772 + - -0.7948519255 + - - -0.4122042847 + - -0.8400177589 + - 0.9507750672 + - - -1.8084049638 + - 1.0963986989 + - -0.9626103337 + - - -1.8137932545 + - 1.2330210296 + - 0.7827829461 + - - -2.9917620622 + - -0.981836572 + - 0.9587056251 + - - -2.984293851 + - -1.1214824453 + - -0.7975301573 + - - -3.9209125007 + - 0.1541643988 + - -0.0194980677 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 582f275b6c..29ae218d03 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.283436751123588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.434496922 + - -0.5742142713 + - 1.57917e-05 + - - 0.6405816157 + - 0.7228976024 + - -2.29141e-05 + - - -0.8515865958 + - 0.5603474754 + - 2.13492e-05 + - - -1.513483469 + - -0.5873119157 + - -9.3927e-06 + - - 1.208676848 + - -1.1760342623 + - -0.881688933 + - - 2.5051849195 + - -0.3694925956 + - -0.0002073246 + - - 1.2089879789 + - -1.1757874632 + - 0.881969552 + - - 0.9192611139 + - 1.3278715616 + - -0.8691495794 + - - 0.9193155359 + - 1.3279524225 + - 0.8690290621 + - - -1.4193963252 + - 1.4869662036 + - 6.49526e-05 + - - -2.5954440559 + - -0.6075305536 + - 6.0524e-06 + - - -1.0066368524 + - -1.5442586575 + - -5.27869e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index 7939ae9136..0e44c9333c 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.177367159724476 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5728468539 + - -0.4874196226 + - -1.026e-07 + - - 0.5500515317 + - 0.6500927966 + - -6.4295e-06 + - - -0.8289330942 + - 0.162024146 + - 3.03293e-05 + - - -1.9498621379 + - -0.2617273916 + - -6.9681e-06 + - - 1.4500848492 + - -1.1157843772 + - 0.8814534694 + - - 1.4498014373 + - -1.1160372642 + - -0.8812332566 + - - 2.586549149 + - -0.086762046 + - -0.0002213087 + - - 0.6973772908 + - 1.2867904741 + - 0.8750100917 + - - 0.6973249326 + - 1.2867287756 + - -0.8750773898 + - - -2.9457565796 + - -0.6327551325 + - -3.25804e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index 5347ab0676..cdc195f853 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -334,6 +334,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.175405308184711 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2242377446 + - -0.1627609433 + - -0.0104143292 + - - -0.0909714484 + - 0.5047292907 + - 0.092009901 + - - -1.1631955812 + - -0.3406960994 + - -0.0201277676 + - - 1.3903607539 + - -0.5998524701 + - -1.0046708247 + - - 1.3028684354 + - -0.9767798797 + - 0.7140201613 + - - 2.0265653093 + - 0.5484126733 + - 0.1821503166 + - - -0.2379970134 + - 1.5299097679 + - -0.2289766169 + - - -1.9758306129 + - 0.1720686202 + - 0.0089256731 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 8dd2dbd525..f13087e43c 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.200782774853415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0641231996 + - 9.1336e-06 + - 0.0249909128 + - - -0.6200548379 + - 2.65875e-05 + - -0.0366817244 + - - 0.1735279337 + - -1.1125530917 + - -0.0133667962 + - - 1.483451755 + - -0.7094196194 + - 0.0145715357 + - - 1.4834836904 + - 0.7093810797 + - 0.0145822088 + - - 0.1735689361 + - 1.1125746343 + - -0.0133515109 + - - -2.4202623499 + - 0.0008085203 + - 1.0566231025 + - - -2.450449328 + - 0.8821145866 + - -0.4822706434 + - - -2.4502271089 + - -0.8830296583 + - -0.4807965931 + - - -0.2620003902 + - -2.0981086007 + - -0.0228620163 + - - 2.342871431 + - -1.3587223334 + - 0.0222251882 + - - 2.3429307521 + - 1.3586538003 + - 0.0222053976 + - - -0.2619338346 + - 2.0981447536 + - -0.0229104659 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 6c64ac3752..868a791a0a 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.221234204923815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2431963326 + - 0.0291166061 + - 0.0403654315 + - - 0.7517570236 + - 0.0744043103 + - 0.0037945845 + - - -0.0244307081 + - 1.1524673067 + - 0.0263758816 + - - -1.4872610922 + - 0.8122719907 + - -0.0931946456 + - - -1.5050984798 + - -0.7068520008 + - 0.1673478195 + - - -0.0735880472 + - -1.1834882224 + - -0.1331785799 + - - 2.6385598277 + - -0.4434302411 + - -0.8628788417 + - - 2.6723313484 + - 1.0274587658 + - 0.1200554943 + - - 2.594936132 + - -0.5660081111 + - 0.8868687775 + - - 0.3455609684 + - 2.1696126929 + - 0.0766399264 + - - -1.8564121622 + - 1.0555329582 + - -1.0956710351 + - - -2.1142459857 + - 1.3616678536 + - 0.6115549459 + - - -2.260295368 + - -1.2297973239 + - -0.4185737407 + - - -1.7276511392 + - -0.8856309887 + - 1.2208784258 + - - 0.02204175 + - -1.5811347976 + - -1.150505931 + - - 0.2577244544 + - -1.975790752 + - 0.5425690301 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 4a3a1de756..1a828a7cfd 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -334,6 +334,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.33438851407841 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2664129497 + - -0.0765859326 + - 1.3203e-06 + - - -0.1265223018 + - 0.384105584 + - -5.4881e-06 + - - -1.3364741208 + - -0.0990702848 + - 7.983e-07 + - - 1.7996261722 + - 0.2825107076 + - 0.8811224226 + - - 1.3081789522 + - -1.1736133118 + - -0.0006667524 + - - 1.800023859 + - 0.2835718089 + - -0.8804440149 + - - -1.5116659238 + - -1.177508454 + - 1.79759e-05 + - - -2.2166622219 + - 0.5343430495 + - -9.4144e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index ace0d8fd3f..7f69823b15 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.22811868925538 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.7000042487 + - -0.1471759732 + - -0.0208780869 + - - 2.3561186264 + - 0.5665906257 + - 0.0448190962 + - - 1.1750637358 + - -0.3939403202 + - -0.0220089901 + - - -0.172099779 + - 0.3170586593 + - 0.035021358 + - - -1.3422529493 + - -0.650664458 + - -0.0399389768 + - - -2.9707097769 + - 0.1440028951 + - 0.0694627592 + - - 4.5308638744 + - 0.5571287561 + - 0.0302527864 + - - 3.8090749348 + - -0.8522766627 + - 0.8057221887 + - - 3.7978704124 + - -0.7115950888 + - -0.9505849014 + - - 2.2800012877 + - 1.286063026 + - -0.7761874677 + - - 2.2921905162 + - 1.1501062073 + - 0.9682315844 + - - 1.2446844984 + - -1.1111403306 + - 0.8034710027 + - - 1.240003872 + - -0.9827715977 + - -0.9438593638 + - - -0.2423482018 + - 1.0321794866 + - -0.7908940738 + - - -0.2499395875 + - 0.9019286471 + - 0.9553860478 + - - -1.3173316794 + - -1.3438518622 + - 0.803245047 + - - -1.2952077884 + - -1.2526532866 + - -0.9479313136 + - - -2.8595090048 + - 0.8716251833 + - -1.0503420868 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 7ad6153e51..9c4ed3ea0b 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.82519029591721 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9280508705 + - -0.5061046144 + - -0.1092992907 + - - 1.7778802515 + - 0.4169037073 + - 0.2719923202 + - - 0.4298819714 + - -0.0865217745 + - -0.2279680757 + - - -0.7232254478 + - 0.8349346201 + - 0.147882426 + - - -2.0686862134 + - 0.3340983389 + - -0.3316066115 + - - -2.3439785885 + - -0.8978178789 + - 0.3264427041 + - - 3.8837209699 + - -0.1317177721 + - 0.2596604244 + - - 3.0052719629 + - -0.6065855402 + - -1.1941866011 + - - 2.7783210065 + - -1.5055858575 + - 0.3041884106 + - - 1.7384569753 + - 0.5253004003 + - 1.3605037721 + - - 1.9621439389 + - 1.4193114446 + - -0.1280754673 + - - 0.465392379 + - -0.194033768 + - -1.3187073924 + - - 0.2371265259 + - -1.0838751656 + - 0.1747856865 + - - -0.5558865139 + - 1.8312795523 + - -0.2736381049 + - - -0.7651656623 + - 0.9525835855 + - 1.2350587118 + - - -2.0443223941 + - 0.1924120657 + - -1.4199207097 + - - -2.8456208342 + - 1.0728521885 + - -0.1042794664 + - - -3.171018239 + - -1.2492597675 + - -0.0129355059 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index 85f04744eb..6628e30da1 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.269339222168117 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4035346856 + - -0.0723270048 + - -0.0117216497 + - - 0.9963887449 + - 0.5078096959 + - 0.0722098288 + - - -0.0689230742 + - -0.5677169678 + - -0.0745756242 + - - -1.7707751049 + - 0.0455842024 + - 0.0722026551 + - - 3.1588293246 + - 0.7073553667 + - 0.0883517717 + - - 2.5736393335 + - -0.8047613736 + - 0.7798733818 + - - 2.566676129 + - -0.573880555 + - -0.9677746933 + - - 0.8562463263 + - 1.2585489028 + - -0.7102720957 + - - 0.8513534773 + - 1.023474038 + - 1.0237080699 + - - 0.0266553086 + - -1.3072631236 + - 0.7229959677 + - - 0.043112451 + - -1.102338411 + - -1.0185237993 + - - -1.7301128103 + - 0.8629235775 + - -0.9890764141 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index 251f932bd5..3ca0272ccc 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.89705155297835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.529135206 + - -0.5170190447 + - -0.1283849156 + - - 0.6328609099 + - 0.6412051708 + - 0.2906259681 + - - -0.7601839017 + - 0.5443893238 + - -0.2949519427 + - - -1.3773093428 + - -0.6298160449 + - 0.2208776006 + - - 1.6491331761 + - -0.5427333888 + - -1.2141065761 + - - 2.5212264451 + - -0.4287312303 + - 0.3154267077 + - - 1.0987652575 + - -1.4676941105 + - 0.1836467548 + - - 1.0701228803 + - 1.5925950889 + - -0.0240349673 + - - 0.5454206251 + - 0.6752149799 + - 1.3796677854 + - - -0.6978299318 + - 0.4976434929 + - -1.3900522496 + - - -1.3420280484 + - 1.4335966359 + - -0.0267463265 + - - -2.2372089464 + - -0.7328158083 + - -0.1945565924 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index 749791038d..3858d6d3bd 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -334,6 +334,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 67.37517784360351 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1893271983 + - -0.1531826544 + - 6.08e-08 + - - -0.2124520713 + - 0.3899086106 + - 4.716e-07 + - - -1.3066676763 + - -0.3168853494 + - -1.272e-07 + - - 1.7343662571 + - 0.1954635335 + - 0.8789473544 + - - 1.7343549063 + - 0.195437872 + - -0.878964583 + - - 1.1868962481 + - -1.2413577605 + - 1.56437e-05 + - - -0.3055165219 + - 1.4804625754 + - -7.266e-07 + - - -2.3713455938 + - -0.1490498611 + - -1.201e-07 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index e902caf075..204606c8ed 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -271,6 +271,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.60621558626626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1328706862 + - 5.7903e-06 + - 4.05209e-05 + - - 0.3371602972 + - 9.94854e-05 + - -0.0004085164 + - - 1.5716849232 + - -3.47986e-05 + - 0.0001949223 + - - -1.5513244268 + - -0.1870548331 + - 0.9975037154 + - - -1.5524436488 + - 0.9571169134 + - -0.3364046611 + - - -1.5520791295 + - -0.7704849429 + - -0.6600606147 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index d51f01f551..2a748b6a45 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -272,6 +272,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 131.18581569978372 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1354737111 + - 1.34288e-05 + - 0.0003480153 + - - 0.309308154 + - 4.61778e-05 + - -0.0430023001 + - - 1.5839755818 + - -1.70131e-05 + - 0.0185598084 + - - -1.5568983499 + - -0.8953760785 + - -0.4565112328 + - - -1.4329738563 + - -0.0012112009 + - 1.0556607308 + - - -1.5569879421 + - 0.896331719 + - -0.45458264 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index 9a9f205718..809ce9a23e 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.576412631267377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.34843e-05 + - 1.7281733617 + - -0.1436994956 + - - -4.941e-07 + - 0.3339382058 + - 0.4306169674 + - - 1.4594273946 + - -0.55625373 + - -0.0703180827 + - - -1.4594349069 + - -0.5562413818 + - -0.0703190529 + - - -0.888607764 + - 2.261171646 + - 0.1927569852 + - - 0.8884301283 + - 2.2612914894 + - 0.1931069279 + - - 0.0002334881 + - 1.6861766778 + - -1.2317079731 + - - -6.0836e-06 + - 0.331107682 + - 1.5151705344 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index e4ebc8a6d4..2f8a19cd70 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -271,6 +271,50 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.9831069638061454 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.6879e-06 + - -1.7407138348 + - 0.0 + - - 6.984e-07 + - -0.4220137397 + - 0.0 + - - -1.447394009 + - 0.5160255473 + - 0.0 + - - 1.447397998 + - 0.5160191317 + - 0.0 + - - 0.9329653245 + - -2.2842049599 + - 0.0 + - - -0.9329911997 + - -2.284189137 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 656a6920c9..e3170dce2f 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -122.35924724894964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3679631448 + - -2.6602e-06 + - 0.0903769076 + - - 0.0626230669 + - -7.45e-08 + - -0.3580059739 + - - 0.7101008463 + - -1.09752546 + - 0.1357652418 + - - 0.710095938 + - 1.0975278035 + - 0.1357654896 + - - -1.4012272791 + - -0.000255757 + - 1.1791483859 + - - -1.8728788027 + - -0.8873138542 + - -0.2878625032 + - - -1.87273552 + - 0.8875666746 + - -0.2874481061 + - - 0.1971110103 + - -1.7468e-06 + - -1.4418399614 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index 908181e185..fc5b6cce0f 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -271,6 +271,50 @@ calculated_data: - F - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.2980757812331 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.3799516917 + - - 0.0 + - 0.0 + - 0.0670220773 + - - 1.0773514764 + - 3.0e-10 + - -0.6947293406 + - - -1.0773514764 + - -3.0e-10 + - -0.6947293406 + - - 0.9367397589 + - 0.0 + - 1.9116331909 + - - -0.9367397589 + - -2.61e-08 + - 1.9116331909 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index ab9b8f3807..a4cbeb5dd9 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.83708079451344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5445319341 + - 1.7924183374 + - 0.0128734434 + - - 0.0045878427 + - 0.3995540957 + - 0.2380837409 + - - -1.3184258255 + - 0.3852019644 + - -0.181921958 + - - -1.9845858793 + - -0.8320125356 + - 0.0983293139 + - - 0.7212034528 + - -0.5657216915 + - -0.5094247392 + - - 1.8760162048 + - -1.0434294334 + - 0.1410500888 + - - -0.0193834378 + - 2.5143676543 + - 0.6019047732 + - - 0.4504446373 + - 2.0397692045 + - -1.0439584364 + - - 1.5941366301 + - 1.8491901708 + - 0.3008941518 + - - 0.0615984808 + - 0.1141118556 + - 1.304753867 + - - -3.0252844464 + - -0.6951287207 + - -0.1860589877 + - - -1.9328624439 + - -1.0665347197 + - 1.1683511318 + - - -1.5564363748 + - -1.6593962968 + - -0.4691296582 + - - 2.3023412046 + - -1.8197226948 + - -0.490420068 + - - 2.6262948436 + - -0.2580193771 + - 0.2821962969 + - - 1.6336292751 + - -1.4736620441 + - 1.1202209851 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index c7a7683191..57972f3c44 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.751218776681085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0019068649 + - 0.003192215 + - 1.7600862102 + - - 0.0005902356 + - -0.0002570651 + - 0.248455285 + - - -1.0010889039 + - 1.3358319599 + - -0.3627282703 + - - 1.6588766829 + - 0.1981102308 + - -0.3601716029 + - - -0.6567859861 + - -1.5356818809 + - -0.3598967627 + - - -1.0231376604 + - -0.1161649681 + - 2.116305155 + - - 0.4033565359 + - 0.9480121082 + - 2.1174279275 + - - 0.6106504218 + - -0.8198833062 + - 2.1225607556 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index e6b2d4c77f..e50ef0da6e 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.45476274598232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.928841646 + - -0.215688609 + - 1.47166e-05 + - - 0.6877634611 + - 0.1769641693 + - -5.0453e-05 + - - -0.554792908 + - 0.56375325 + - -1.10834e-05 + - - -1.7351367529 + - -0.3680662663 + - -1.16482e-05 + - - 2.4628790618 + - -0.3829257306 + - -0.9272988372 + - - 2.4626650034 + - -0.3830828018 + - 0.927425669 + - - -0.7552782479 + - 1.631338742 + - 0.0001655724 + - - -1.4110021233 + - -1.4071337038 + - -0.0017090237 + - - -2.3587198615 + - -0.2011476032 + - 0.8801195133 + - - -2.3605965106 + - -0.1988241667 + - -0.8783520852 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index 6cc02c65e5..0e25e5e0cf 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.169025742094256 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5258720748 + - 0.0837886509 + - -0.2519162773 + - - 1.2292613676 + - 0.7057144579 + - 0.2498500274 + - - -0.0278363299 + - -0.02935998 + - -0.2164071806 + - - -0.1045433321 + - -1.4318610582 + - 0.1991733369 + - - -1.2910602739 + - 0.6792675733 + - 0.2739064465 + - - -2.5445344702 + - 0.1236232433 + - -0.2150509042 + - - 2.6621529025 + - -0.9274537738 + - 0.1352523834 + - - 3.391945914 + - 0.6690202417 + - 0.0578353339 + - - 2.5355426241 + - 0.0282121671 + - -1.3432691737 + - - 1.1699642425 + - 1.7459370982 + - -0.0849735061 + - - 1.2303514993 + - 0.7348369664 + - 1.3459190507 + - - -0.0461597642 + - -0.0277773362 + - -1.3135958463 + - - 0.068664553 + - -1.507917215 + - 1.1969139674 + - - 0.5946543093 + - -1.9938600368 + - -0.2680836332 + - - -1.2441180716 + - 1.737381831 + - 0.005541397 + - - -1.2998521171 + - 0.6391803846 + - 1.3699411935 + - - -2.4994319297 + - -0.8855577914 + - -0.1157230086 + - - -2.6375905773 + - 0.3091979559 + - -1.2072132832 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index b64f7e19ec..0e8d2575bb 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.368301708382388 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7589239997 + - -0.7066826299 + - 0.003905566 + - - -0.4742346272 + - 0.0354906495 + - -0.3235440339 + - - -0.5224222249 + - 1.3818012145 + - 0.2368610836 + - - 0.733936317 + - -0.67658883 + - 0.2665703173 + - - 1.9663343633 + - 0.0174347545 + - -0.1101308674 + - - -1.8863348502 + - -0.7718670979 + - 1.0860254664 + - - -1.7494266221 + - -1.7151414155 + - -0.4140830073 + - - -2.624776997 + - -0.1822861343 + - -0.4039762953 + - - -0.34570096 + - 0.0415883752 + - -1.4199274929 + - - -1.2032339077 + - 1.9510688291 + - -0.2501259008 + - - 0.3882333653 + - 1.8133846428 + - 0.1219273024 + - - 0.6430431979 + - -0.6415004197 + - 1.3549050501 + - - 0.7138487653 + - -1.7310606668 + - -0.0382703992 + - - 2.2106078124 + - -0.1907975028 + - -1.0709261065 + - - 2.7416890868 + - -0.2813555307 + - 0.4657487734 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index 9b26224a76..cfb3004d5d 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.463206135803738 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4889882676 + - -0.5755113402 + - 6.10089e-05 + - - -2.1552779026 + - 0.070329018 + - -3.18097e-05 + - - 0.4889882676 + - 0.5755113402 + - 6.10089e-05 + - - 2.1552779026 + - -0.070329018 + - -3.18097e-05 + - - -0.3729444212 + - -1.1910862696 + - 0.8874256572 + - - -0.3728648416 + - -1.1911469983 + - -0.8872509092 + - - 0.3728648416 + - 1.1911469983 + - -0.8872509092 + - - 0.3729444212 + - 1.1910862696 + - 0.8874256572 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 84cf80cb4d..6bc49a7c43 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -209,6 +209,40 @@ calculated_data: - C - C - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.6733418768358292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.764e-07 + - 5.49e-08 + - 1.8768072544 + - - 1.3333e-06 + - -8.29e-08 + - 0.5911200069 + - - -1.3491e-06 + - -8.14e-08 + - -0.5911200046 + - - 2.869e-07 + - 5.46e-08 + - -1.8768072559 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index 4e72a21a1c..cbd67954bd 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.91616386961526 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6805768463 + - -0.3146149508 + - 0.5099772576 + - - 1.4370747791 + - 0.1711892602 + - -0.5446027041 + - - -0.6805768463 + - 0.3146149508 + - 0.5099772576 + - - -1.4370747791 + - -0.1711892602 + - -0.5446027041 + - - 0.6015016653 + - -1.3976302496 + - 0.4003245023 + - - 1.1991301318 + - -0.0739788416 + - 1.441235976 + - - -0.6015016653 + - 1.3976302496 + - 0.4003245023 + - - -1.1991301318 + - 0.0739788416 + - 1.441235976 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index 59ea676cff..221d15ab66 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -80.85557651960056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9629253604 + - -0.1169608679 + - 0.0002283979 + - - 1.7105669758 + - 0.5252262713 + - -0.0006975876 + - - 0.6442615611 + - -0.394678322 + - 0.0001605616 + - - -0.6442680852 + - 0.3947510956 + - 0.0003690113 + - - -1.7105329547 + - -0.5252022248 + - -0.0005155758 + - - -2.9629389965 + - 0.1168872644 + - 0.0001159363 + - - 3.0880888164 + - -0.747561737 + - -0.8880901161 + - - 3.0886297555 + - -0.7439105382 + - 0.8910524956 + - - 3.728437168 + - 0.6560255652 + - -0.0016078026 + - - 0.6842231368 + - -1.0401235049 + - 0.8872710992 + - - 0.6833947426 + - -1.0407952933 + - -0.8864966399 + - - -0.6835738056 + - 1.0410882598 + - -0.886119991 + - - -0.684103658 + - 1.0399673417 + - 0.8876513776 + - - -3.7283759185 + - -0.6561749876 + - -0.0011413478 + - - -3.0886270704 + - 0.7444004484 + - 0.8905450066 + - - -3.0882443743 + - 0.7468970529 + - -0.8886022177 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index e93081d7e5..8add27b63a 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.883204875440305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7561668242 + - -0.4419060047 + - 0.1051503854 + - - 0.6754930977 + - 0.9416508926 + - -0.3490603958 + - - -0.6755174141 + - 0.9416556871 + - 0.349036142 + - - -1.756174797 + - -0.4419263601 + - -0.1051150036 + - - 1.10922259 + - -1.3754772561 + - -0.6051942432 + - - 1.2312742963 + - 1.8371187484 + - -0.0645298551 + - - 0.551431875 + - 0.9591046457 + - -1.4307393822 + - - -0.5514541773 + - 0.9591690035 + - 1.4307151259 + - - -1.2313043221 + - 1.8371036571 + - 0.0644576885 + - - -1.1088967983 + - -1.3755404386 + - 0.6048700807 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index 153f40b646..8f9ae63f5c 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -272,6 +272,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.75366753656598 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2328671283 + - 0.0223881189 + - 0.0 + - - 0.1155046513 + - -0.0054171796 + - 0.0 + - - 1.3823995666 + - -0.1494036538 + - 0.0 + - - -1.7999320429 + - 0.0247105608 + - -0.9257695106 + - - -1.7999320429 + - 0.0247105608 + - 0.9257695106 + - - 2.009642165 + - 0.7451741765 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index a40538a273..ee273fe31a 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.103674454027 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.3054250641 + - 1.14351e-05 + - -1.10265e-05 + - - 1.6774877518 + - -2.30267e-05 + - 6.904e-07 + - - 0.7241996009 + - 1.4545754665 + - 6.8932e-06 + - - -0.8494405416 + - 0.696062766 + - 5.9949e-06 + - - -2.0489846675 + - 1.3982533598 + - 8.51e-08 + - - -3.2412352665 + - 0.6959507971 + - -7.2325e-06 + - - -3.2412470382 + - -0.6959190749 + - -8.4751e-06 + - - -2.0490025647 + - -1.3982378305 + - -1.4754e-06 + - - -0.8494512437 + - -0.6960548388 + - 5.798e-06 + - - 0.7241719987 + - -1.4546025529 + - 8.1292e-06 + - - -2.0463359622 + - 2.4807195294 + - -1.5308e-06 + - - -4.1783875172 + - 1.2360411125 + - -1.39215e-05 + - - -4.1784087789 + - -1.2359953138 + - -1.68015e-05 + - - -2.0463729379 + - -2.4807078219 + - -3.9947e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index f72ff3271d..02da64b1c0 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.22605551664547 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8344507031 + - -0.1112214395 + - 2.261e-06 + - - 0.6094283833 + - 0.4025766112 + - -2.815e-06 + - - -0.6094163445 + - -0.4025420617 + - -2.808e-06 + - - -1.8344614786 + - 0.1111995594 + - 2.2568e-06 + - - 2.7137355217 + - 0.5181763078 + - 3.1966e-06 + - - 1.9925554079 + - -1.1835962359 + - 6.1222e-06 + - - 0.4756413313 + - 1.4806004912 + - -5.994e-06 + - - -0.4755986559 + - -1.4805627938 + - -6.0221e-06 + - - -2.7137041286 + - -0.5182574297 + - 3.2155e-06 + - - -1.9926370564 + - 1.1835636445 + - 6.1133e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index 80f6d20bf0..b6927da263 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -271,6 +271,50 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.50540818921425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 8.6354e-06 + - 1.8893657493 + - - 0.0 + - -2.5902e-06 + - 0.6897376572 + - - 0.0 + - -2.22557e-05 + - -0.6897376372 + - - -0.0 + - 4.7813e-06 + - -1.8893657597 + - - -0.0 + - 1.31067e-05 + - 2.9524892977 + - - -1.0e-10 + - 5.5469e-05 + - -2.952489355 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index 691313073e..fc72143e63 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.542528882292704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2961986005 + - 1.07576e-05 + - 1.28613e-05 + - - 0.6733546636 + - 2.6286e-05 + - -4.4426e-06 + - - -0.2810003392 + - 1.4590668993 + - 0.0867848178 + - - -1.8737267067 + - 0.6936067654 + - -0.3064189263 + - - -1.873682947 + - -0.6936842856 + - 0.3064540426 + - - -0.2809391756 + - -1.4590468202 + - -0.0868177239 + - - -2.6632451397 + - 1.3177731063 + - 0.1108004352 + - - -1.9887371995 + - 0.6456452463 + - -1.3891815807 + - - -2.6631961716 + - -1.3179016999 + - -0.1107036285 + - - -1.9886369205 + - -0.6457026346 + - 1.3892214497 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index 948da79b6f..d598c2b794 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.772644795471464 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9325649367 + - -0.6657816416 + - 0.1919950128 + - - -1.0049149991 + - 0.5273274674 + - -0.8170149291 + - - -0.0016845052 + - 1.3742472907 + - -0.0468313295 + - - 1.0110013058 + - 0.5848308221 + - 0.7720599387 + - - 2.0150792107 + - -0.5847252158 + - -0.1910752281 + - - -2.4996613353 + - 0.2288843073 + - 1.0138793303 + - - -0.4883844922 + - -0.0849076589 + - -1.5570139545 + - - -1.7054894813 + - 1.162010826 + - -1.3567134592 + - - -0.5393487151 + - 2.0470459029 + - 0.629415856 + - - 0.528871695 + - 2.0038807994 + - -0.7666416977 + - - 0.523548995 + - 0.035695132 + - 1.5747254501 + - - 1.7267093159 + - 1.2667495136 + - 1.2306167213 + - - 1.1071148246 + - -1.5696825838 + - -0.2322668827 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index e4c721a4e0..c3f970b776 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.729343342837126 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2086306902 + - 0.6347375345 + - 0.0 + - - 0.0515538542 + - 1.2859087989 + - 0.0 + - - -1.1540642821 + - 0.7293230759 + - 0.0 + - - -1.1395681268 + - -0.5983605475 + - 0.0 + - - -0.0545870798 + - -1.363947781 + - 0.0 + - - 1.0880251521 + - -0.6875817379 + - 0.0 + - - 0.0950928026 + - 2.3699143207 + - 0.0 + - - -2.0996939947 + - -1.1029354007 + - 0.0 + - - 2.0046806176 + - -1.2675678056 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index 5ebcbbff22..bdccb1751d 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -383,6 +383,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -109.96813816033992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2284433159 + - -1.3187267832 + - 0.2664942438 + - - -1.0166012161 + - -0.847514663 + - -0.1808337685 + - - -1.2566456894 + - 0.4620121379 + - 0.2661195997 + - - -0.2254511216 + - 1.303879079 + - -0.1812201745 + - - 1.0280983661 + - 0.8567815997 + - 0.2670514011 + - - 1.2421105914 + - -0.4563537824 + - -0.1814279879 + - - -1.7853051441 + - -1.4888231282 + - 0.2388522447 + - - -1.0426231217 + - -0.8694701739 + - -1.2829575993 + - - -0.2304905201 + - 1.3366762732 + - -1.2834104288 + - - -0.3961890287 + - 2.2906930764 + - 0.2377791636 + - - 1.27296816 + - -0.4673310984 + - -1.2836438858 + - - 2.1821221916 + - -0.8023443858 + - 0.2369501343 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index b1f8720996..b65d07cd1e 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.907601718527577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4512999394 + - 0.5261263431 + - 0.2963374734 + - - -1.197142163 + - 0.1394565894 + - -0.9623478544 + - - -0.3541788047 + - -1.0955943273 + - -0.6718333331 + - - 0.3543855112 + - -1.0904819479 + - 0.679650228 + - - 1.1966582893 + - 0.1470908146 + - 0.9609916424 + - - 2.4515312321 + - 0.5238681834 + - -0.2999520454 + - - -3.1210255836 + - -0.6318294004 + - 0.2065883554 + - - -1.6840130506 + - 0.0474532661 + - -1.9319389288 + - - -0.5710222897 + - 1.031834047 + - -1.0108549151 + - - 0.385488062 + - -1.1828968418 + - -1.4717484041 + - - -0.9885303023 + - -1.9844077415 + - -0.7308576947 + - - 0.9893506419 + - -1.9784218797 + - 0.7449298533 + - - -0.3852570972 + - -1.1725991518 + - 1.4801017456 + - - 0.5701842106 + - 1.0396159323 + - 1.0023352463 + - - 1.6830141162 + - 0.0626761518 + - 1.9315400775 + - - 3.1197736122 + - -0.6341635794 + - -0.201026279 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index b47b986b7c..1660388b26 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -69.030605355313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7069061338 + - -8.0e-08 + - 0.0 + - - 1.3591701722 + - 6.359e-07 + - 0.0 + - - 0.6935842848 + - 1.2096521724 + - 0.0 + - - -0.6935848047 + - 1.2096509369 + - 0.0 + - - -1.3591701722 + - -6.359e-07 + - -7.55e-08 + - - -2.7069061338 + - 8.0e-08 + - 1.038e-07 + - - -0.6935842848 + - -1.2096521724 + - -4.66e-08 + - - 0.6935848047 + - -1.2096509369 + - -7.57e-08 + - - 1.2583198861 + - 2.1314885481 + - 0.0 + - - -1.2583253463 + - 2.13148427 + - 0.0 + - - -1.2583198861 + - -2.1314885481 + - 1.887e-07 + - - 1.2583253463 + - -2.13148427 + - 7.49e-08 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 5de3326b46..a57e437930 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.18418332857084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0005402775 + - -1.37816807 + - -0.2947657901 + - - -1.1620681089 + - -0.7320077808 + - 0.1958541879 + - - -1.1626341971 + - 0.7311423475 + - -0.195857659 + - - -0.0005360083 + - 1.3781680167 + - 0.2947660518 + - - 1.1620673786 + - 0.7320051021 + - -0.1958628899 + - - 1.1626336447 + - -0.7311396184 + - 0.1958662215 + - - -1.2030412395 + - -0.8191309046 + - 1.290124914 + - - -2.0198401827 + - -1.2502413559 + - -0.2328941877 + - - -1.2037047695 + - 0.8182808093 + - -1.2901267852 + - - -2.0207960872 + - 1.2487081906 + - 0.2329215838 + - - 1.2030226227 + - 0.8191116396 + - -1.2901356256 + - - 2.0198450371 + - 1.2502465204 + - 0.2328644532 + - - 1.2036873806 + - -0.8182616488 + - 1.2901373091 + - - 2.020800782 + - -1.2487131263 + - -0.2328929174 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index 09a22ba670..bfbae7af43 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.402722122305793 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8528735661 + - -0.594868954 + - -0.0211706687 + - - 1.9190202355 + - 0.3315490412 + - 0.1301595677 + - - 0.5680161097 + - 0.2982260824 + - -0.5153702355 + - - -0.5680070392 + - 0.2980682265 + - 0.5154215806 + - - -1.9190058228 + - 0.3315583218 + - -0.1301169563 + - - -2.8528956427 + - -0.5948441663 + - 0.0210765555 + - - 2.689641815 + - -1.4586731098 + - -0.655912136 + - - 3.8101998952 + - -0.5227239144 + - 0.4781917882 + - - 2.1179879071 + - 1.1825618988 + - 0.7777141588 + - - 0.4527526122 + - 1.1734828106 + - -1.1641030326 + - - 0.4835486508 + - -0.58346242 + - -1.1549829783 + - - -0.4835279492 + - -0.5838054709 + - 1.1547806404 + - - -0.452763858 + - 1.1731355728 + - 1.1644137835 + - - -2.1179265856 + - 1.1826601516 + - -0.7775706659 + - - -3.8102219728 + - -0.5225944656 + - -0.4782710901 + - - -2.6896989547 + - -1.4587123631 + - 0.6557404726 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index ebc02ce65b..dcc7cc01cb 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.291954742131516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.439513656 + - -1.0983147185 + - 0.0 + - - -1.1142152943 + - 0.0294238111 + - 0.0 + - - -0.3542871435 + - 1.1573654011 + - 0.0 + - - 0.8679925189 + - 0.678902569 + - 1.4e-09 + - - 0.8356308111 + - -0.6624265163 + - 0.0 + - - -2.191525801 + - 0.0435843295 + - 0.0 + - - 1.7815819592 + - 1.2506801427 + - 0.0 + - - 1.5944704131 + - -1.3205919168 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index a0c831bf20..405e63b649 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.17041833542139 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9929259893 + - 0.5182452314 + - 0.0 + - - -0.1069543824 + - 1.2223299746 + - 0.0 + - - -1.1268287541 + - 0.301358322 + - 0.0 + - - -0.627681776 + - -0.9665820628 + - 0.0 + - - 0.7376268353 + - -0.8158024256 + - 0.0 + - - 1.9958492371 + - 0.9140818265 + - 0.0 + - - -2.1596942185 + - 0.6068172459 + - 1.4e-09 + - - -1.1006628884 + - -1.9322707962 + - 0.0 + - - 1.4193079438 + - -1.5524500626 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index a6b36cdddd..e7aa7607d4 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.06931690962236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0016490125 + - 0.4073960981 + - 0.0 + - - -0.0806324242 + - 1.196194651 + - 0.0 + - - -1.1003889106 + - 0.3546586595 + - 0.0 + - - -0.671538263 + - -0.9879975661 + - 0.0 + - - 0.6984035397 + - -0.908052924 + - 0.0 + - - 1.9122904228 + - 0.8296653507 + - 0.0 + - - -2.1073044215 + - 0.7393792158 + - 0.0 + - - -1.2734256113 + - -1.8793537337 + - 0.0 + - - 1.4624652949 + - -1.6664750929 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index 1c6cde155b..b3203f91f8 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.72514556369262 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9273590181 + - -1.4949068287 + - 0.2556469061 + - - -0.7109106766 + - -0.1253946041 + - -0.3708596017 + - - -1.9072975557 + - 0.7884056 + - -0.1392065826 + - - 0.7501477275 + - 0.7284231827 + - 0.2954028435 + - - 2.0628060161 + - -0.3688289327 + - -0.2693985637 + - - -0.0812472783 + - -2.1603553876 + - 0.0850113277 + - - -1.0749232424 + - -1.3990286488 + - 1.3328880105 + - - -1.8132726086 + - -1.9695028486 + - -0.1733208958 + - - -0.5486836081 + - -0.236624309 + - -1.446935215 + - - -2.0609960111 + - 0.9540104822 + - 0.9293122527 + - - -1.7653304411 + - 1.7572889839 + - -0.6178764397 + - - -2.8122853079 + - 0.3314097599 + - -0.5428067854 + - - 3.0062427933 + - 0.1323944586 + - -0.0601399792 + - - 2.0537954702 + - -1.3229114136 + - 0.2545927454 + - - 1.9909039994 + - -0.5371034069 + - -1.3442634664 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index 7beaa922e8..46f632a5ba 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.421200436319296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0478113414 + - -0.1270679427 + - 0.0288508764 + - - -0.5135057962 + - 0.9976036192 + - -0.2878385901 + - - -1.7384952009 + - 0.3875693952 + - 0.3555340264 + - - -2.0925648055 + - -0.8515926773 + - -0.2137237409 + - - -0.6231527016 + - 1.0635514328 + - -1.3664760304 + - - -0.2811790861 + - 1.9727501473 + - 0.1306400455 + - - -2.5828867718 + - 1.058060254 + - 0.1822689769 + - - -1.5858679101 + - 0.3066399244 + - 1.4372342264 + - - -1.3477860519 + - -1.451920433 + - -0.0898305816 + isotopes: + - 79 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Br + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index d8f76c772c..d020b8d3cc 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.672688153051332 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2262781282 + - 1.5434256477 + - 0.0136501017 + - - 0.2394646665 + - 0.4348366288 + - 0.3496025119 + - - 0.9530873542 + - -1.2103264823 + - 0.0050901219 + - - -1.1091791551 + - 0.6471852928 + - -0.3349227726 + - - -2.2016055491 + - -0.3102970818 + - 0.1170991895 + - - 2.1766522834 + - 1.3929053701 + - 0.5233676473 + - - 1.4190965133 + - 1.5686477266 + - -1.0614998204 + - - 0.8213677609 + - 2.515495615 + - 0.304669549 + - - 0.0826626992 + - 0.4088435007 + - 1.4324802026 + - - 1.1527597672 + - -1.0006416049 + - -1.3052764726 + - - -0.9652051431 + - 0.5721269476 + - -1.4178992226 + - - -1.4214373789 + - 1.6781306911 + - -0.1375295103 + - - -2.3759867144 + - -0.2213833121 + - 1.1919187217 + - - -1.927013913 + - -1.3436769095 + - -0.0928866941 + - - -3.1420420841 + - -0.0961272332 + - -0.3913605333 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index cfe71a2847..6e5b35957b 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.00746029488034 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.060460152 + - -6.65817e-05 + - -1.67408e-05 + - - 0.5994934781 + - 0.0002504206 + - 2.1499e-05 + - - -0.5994941416 + - 0.0002387104 + - 2.65683e-05 + - - -2.0604609771 + - -5.95253e-05 + - -1.66073e-05 + - - 2.4488368189 + - -0.511366927 + - -0.8810737802 + - - 2.4487959284 + - -0.5081409143 + - 0.8828860241 + - - 2.4495465361 + - 1.0184153193 + - -0.0018382737 + - - -2.4487989891 + - -0.5493562924 + - -0.857900862 + - - -2.4495015244 + - 1.0173849142 + - -0.0463628772 + - - -2.4488698384 + - -0.4691142444 + - 0.9042014538 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 4c53919696..38ebeb50ee 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -271,6 +271,50 @@ calculated_data: - C - C - N + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 138.73656300951467 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.02573e-05 + - -5.08305e-05 + - 3.1289486766 + - - 3.18809e-05 + - 0.0002385028 + - 1.9789584902 + - - 7.98409e-05 + - 5.67225e-05 + - 0.5995900949 + - - 2.7239e-05 + - -0.0002994255 + - -0.5995900957 + - - -1.43405e-05 + - -0.0002619856 + - -1.9789585602 + - - -3.656e-05 + - 0.0002789897 + - -3.1289486159 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index faf59c621a..48cc8577c3 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.734280724468924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3381817626 + - 1.4419257073 + - -0.0081298847 + - - 0.2687681521 + - 0.4348019681 + - 0.3600471087 + - - 0.8577916499 + - -1.2208906795 + - -0.0701198178 + - - -1.0596555818 + - 0.7051470713 + - -0.3247583226 + - - -2.1887096489 + - -0.2130423855 + - 0.1179992194 + - - 1.5082522885 + - 1.4391033373 + - -1.0854633425 + - - 2.2788888897 + - 1.2152461319 + - 0.4902606112 + - - 1.0175446325 + - 2.442333732 + - 0.2902074587 + - - 0.1300498258 + - 0.4021204096 + - 1.4411072286 + - - -0.9122897902 + - 0.6374939819 + - -1.4060598288 + - - -1.3217359515 + - 1.7456466129 + - -0.106441745 + - - -2.347889603 + - -0.1445542321 + - 1.1963751182 + - - -3.122775911 + - 0.0559252481 + - -0.3752852818 + - - -1.9640105341 + - -1.2511678364 + - -0.1236120411 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 4418c1d31c..9c5ffee980 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.80629164055561 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3907417415 + - -0.2913699344 + - -0.0651597934 + - - 0.0944382265 + - 0.9013961227 + - 0.2851585692 + - - -1.207520944 + - 0.4494792622 + - -0.3369835286 + - - -1.6691572773 + - -0.7662055965 + - 0.2062916839 + - - 0.420534007 + - 1.8567972791 + - -0.1192480535 + - - 0.0109855736 + - 0.9614051769 + - 1.3675421832 + - - -1.9718526313 + - 1.1977439946 + - -0.1194227891 + - - -1.0911995591 + - 0.3865762604 + - -1.4246075568 + - - -0.979322472 + - -1.4248413638 + - 0.0640689895 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index 6c2d39a138..eb846c8ac2 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -334,6 +334,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.320576922729492 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2296100902 + - -0.2719471177 + - 0.0091289091 + - - -0.0076736915 + - 0.537664464 + - -0.0289111126 + - - -1.1889278258 + - -0.254374435 + - -0.0444764503 + - - 1.2650162562 + - -1.2097102481 + - -0.5275411192 + - - 2.1380286248 + - 0.1193676234 + - 0.4428343776 + - - -0.0568205572 + - 1.1334853525 + - -0.9490840958 + - - -0.0222979598 + - 1.2532866151 + - 0.8027880608 + - - -1.1441221495 + - -0.855737941 + - 0.7055075998 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index 9891395e2e..81f1d0406f 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.54154556117646 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6142459879 + - -1.4407318603 + - -0.1022837048 + - - -0.4195118408 + - 0.0084887787 + - 0.320132734 + - - 0.6881821591 + - 0.609707994 + - -0.3368471142 + - - 1.9400229286 + - 0.1189723523 + - 0.0785408301 + - - -1.6272920571 + - 0.8590544604 + - -0.0160930103 + - - -0.7498687406 + - -1.495670009 + - -1.1842555261 + - - 0.2360689888 + - -2.0646228795 + - 0.1725480454 + - - -1.4996261252 + - -1.8577745257 + - 0.3796590842 + - - -0.2391326362 + - 0.0449483034 + - 1.4053338347 + - - 2.0348545509 + - 0.1444451535 + - 1.1715565646 + - - 2.6995893192 + - 0.7669758754 + - -0.3546891662 + - - 2.1221209857 + - -0.9053526264 + - -0.2625927551 + - - -2.5162742946 + - 0.4816958019 + - 0.4902733235 + - - -1.8062191136 + - 0.8410374762 + - -1.0925672615 + - - -1.4608084638 + - 1.8919510917 + - 0.2877296766 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index c9258230f1..82d5f23d73 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.66155728603236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9690617466 + - -1.3450198101 + - 0.0794137562 + - - 1.4387389457 + - -0.0539509575 + - -0.5326709022 + - - 0.5620709058 + - 0.7736909019 + - 0.4067268135 + - - 0.122471448 + - 2.0696661788 + - -0.2643424376 + - - -0.6348831525 + - -0.0090028467 + - 0.9536049894 + - - -1.8027422708 + - -0.6416065895 + - -0.2912048787 + - - 1.1672450187 + - -2.0518476174 + - 0.3028331959 + - - 2.5022330729 + - -1.1471258177 + - 1.0122944952 + - - 2.6615177691 + - -1.8447605366 + - -0.598475269 + - - 0.8711460164 + - -0.2742651399 + - -1.441980186 + - - 2.2797596367 + - 0.5700150036 + - -0.8470084382 + - - 1.1695469806 + - 1.0297633579 + - 1.2848446397 + - - -0.4452894089 + - 2.700020567 + - 0.4229485444 + - - -0.5102690366 + - 1.8584365759 + - -1.128164317 + - - 0.9865751514 + - 2.6399737777 + - -0.608809094 + - - -1.2412586443 + - 0.6430932402 + - 1.5841953558 + - - -0.3132542549 + - -0.8398551339 + - 1.5792735204 + - - -1.0288353291 + - -1.6300436438 + - -0.7590677046 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 767ae41042..044c1b480d 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.041248280807437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7229406501 + - -0.7753392598 + - 0.0060201527 + - - -0.4593342932 + - 0.0032247882 + - -0.3441629878 + - - -0.5759627842 + - 1.454532038 + - 0.1071320635 + - - 0.7641512903 + - -0.6854048413 + - 0.2689731523 + - - 2.070269765 + - -0.1228169643 + - -0.0515773633 + - - -1.6585667363 + - -1.8116958871 + - -0.3312800579 + - - -2.606000533 + - -0.3263229518 + - -0.4511389302 + - - -1.8788831666 + - -0.7858187228 + - 1.0884342081 + - - -0.333774933 + - -0.0114036823 + - -1.4344709113 + - - -1.4516580693 + - 1.9343350587 + - -0.3328725578 + - - -0.678457688 + - 1.5089621683 + - 1.1952018517 + - - 0.2973154965 + - 2.0423021569 + - -0.179590986 + - - 0.7674233127 + - -1.7353265916 + - -0.0376009802 + - - 0.6573651233 + - -0.6861008464 + - 1.3591481566 + - - 2.1597667474 + - 0.8169001784 + - 0.3127734316 + - - 2.198100714 + - -0.0681884811 + - -1.0553359649 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index 90786ab414..007e1777f1 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.39282172913527 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9859465034 + - -1.455573655 + - -0.0947786249 + - - -0.8771792064 + - 0.0011001517 + - 0.3388734595 + - - -2.1629852616 + - 0.7581260206 + - 0.014796519 + - - 0.3039527517 + - 0.706953595 + - -0.3233774882 + - - 1.9480505678 + - 0.0716938638 + - 0.1150772346 + - - -1.8614616284 + - -1.9282939867 + - 0.3525381293 + - - -1.0888179829 + - -1.5259468274 + - -1.1820377477 + - - -0.1100751885 + - -2.0312817773 + - 0.2044737456 + - - -0.7139115609 + - 0.0296536158 + - 1.4208937108 + - - -3.021297139 + - 0.2974265016 + - 0.5058229059 + - - -2.1072468489 + - 1.7988440325 + - 0.3395571793 + - - -2.3536768431 + - 0.7518181106 + - -1.0618894446 + - - 0.3297964531 + - 1.754262793 + - -0.0164339442 + - - 0.1948284387 + - 0.6970275119 + - -1.4098799786 + - - 1.8960025337 + - -1.0542484672 + - -0.6073635011 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index cd98ab7752..7a12c7d3cc 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.13449721367236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.6965956704 + - 0.793900273 + - 0.0080290445 + - - -0.44680201 + - -0.0061314701 + - -0.3420672825 + - - -0.5626404426 + - -1.4506796164 + - 0.1301827712 + - - 0.7781982616 + - 0.6644425402 + - 0.2523311266 + - - 1.9381329019 + - -0.0347893776 + - -0.1801646932 + - - -1.6329864899 + - 1.8215184978 + - -0.3551790382 + - - -2.5846123344 + - 0.3373380404 + - -0.430766777 + - - -1.8440601651 + - 0.8274550435 + - 1.091091238 + - - -0.3163182029 + - -0.0020360996 + - -1.4294182393 + - - 0.3373973516 + - -2.0140664727 + - -0.1104687492 + - - -0.7067392937 + - -1.4859040724 + - 1.2142182504 + - - -1.4163248192 + - -1.9455211434 + - -0.3359332003 + - - 0.7005820195 + - 0.6498477446 + - 1.3485976107 + - - 0.816483037 + - 1.7124058863 + - -0.0697551098 + - - 2.7085548502 + - 0.3680872366 + - 0.2280776016 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 64fa5f9c8d..6aad06d181 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.868857689024637 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4569403605 + - -1.5181469453 + - -0.1841043 + - - -0.4300821176 + - -0.0063083259 + - 0.0275290492 + - - -0.4884672777 + - 0.2421347836 + - 1.470431928 + - - -1.6506223112 + - 0.6326695556 + - -0.6211671193 + - - 0.8407457743 + - 0.587853989 + - -0.603174404 + - - 2.0464565688 + - 0.044124016 + - 0.0216495476 + - - -1.3844483476 + - -1.9305869521 + - 0.2123008851 + - - 0.3690499025 + - -1.9971034003 + - 0.3449345795 + - - -0.3842887494 + - -1.7692914757 + - -1.2453049125 + - - 0.4161510662 + - 0.0022489817 + - 1.8665879628 + - - -0.6189602315 + - 1.2348553027 + - 1.6386593076 + - - -1.6391290378 + - 1.7179937285 + - -0.4869996422 + - - -2.5616848286 + - 0.2431282173 + - -0.1664429106 + - - -1.6795132469 + - 0.4258278895 + - -1.6925501589 + - - 0.8096506863 + - 0.4355938673 + - -1.6912694624 + - - 0.8290967746 + - 1.6672744849 + - -0.4284683701 + - - 2.2797424186 + - -0.8592793747 + - -0.3702988344 + - - 2.8398026459 + - 0.6491174928 + - -0.1402181289 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index e75d717935..591127440a 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.43875868290895 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8148641266 + - 0.8927034803 + - 1.2828271755 + - - 0.6611963731 + - 0.0817059957 + - 5.17541e-05 + - - -0.9132289372 + - -0.8579900036 + - 0.0018932582 + - - -2.1578759712 + - 0.4446489666 + - 0.0008878564 + - - 1.7425261126 + - -0.9957118335 + - -0.0651289496 + - - 0.7582951041 + - 0.9884226671 + - -1.2223323207 + - - 1.786213683 + - 1.3947185139 + - 1.2904709538 + - - 0.0474443197 + - 1.6632855516 + - 1.3657355766 + - - 0.7509971633 + - 0.2471041919 + - 2.1589054084 + - - -3.1215501741 + - -0.0612717698 + - 0.0386735218 + - - -2.1209967511 + - 1.0441920947 + - -0.9069966781 + - - -2.0765278861 + - 1.0881839835 + - 0.8754112105 + - - 2.7287691588 + - -0.5263384112 + - -0.0553611269 + - - 1.6763498046 + - -1.6702712658 + - 0.7900293509 + - - 1.6523473889 + - -1.5870117446 + - -0.977506849 + - - 0.0081250032 + - 1.7796802439 + - -1.1966058955 + - - 1.7402549242 + - 1.4683863597 + - -1.2496388593 + - - 0.6262018892 + - 0.4165666524 + - -2.1412418389 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index 93ee43fda7..3af98cd152 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.152179917265553 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1163083046 + - -0.8404929049 + - -1.4501652455 + - - -0.2418363306 + - -0.3885119587 + - 0.0035314908 + - - -0.9365322269 + - 1.3118888387 + - -0.0712466782 + - - -1.2096824371 + - -1.3024509762 + - 0.7482606605 + - - 1.1179311273 + - -0.398613302 + - 0.7160259319 + - - 2.2331715977 + - 0.3871668609 + - 0.0407367798 + - - 0.484736074 + - -0.1484490507 + - -2.0396925442 + - - 0.359878265 + - -1.8232308418 + - -1.4874085434 + - - -1.0995932438 + - -0.9181286061 + - -1.9155827807 + - - -1.07343307 + - 1.4757134628 + - 1.2528630601 + - - -0.8373563585 + - -2.3306771599 + - 0.733999155 + - - -2.1966338729 + - -1.2823671954 + - 0.2865127125 + - - -1.3131822991 + - -0.9963381112 + - 1.7910861199 + - - 1.4214013839 + - -1.4472180028 + - 0.816831971 + - - 0.9691432038 + - -0.0253143996 + - 1.7336834316 + - - 1.9327153651 + - 1.4208315015 + - -0.1330339069 + - - 2.5122205701 + - -0.0520518693 + - -0.9177920352 + - - 3.1249656975 + - 0.3944225393 + - 0.6681425071 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index 422f0ad59b..6f7516dd89 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.090669561590733 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2521866674 + - -0.8000518708 + - 0.3401160095 + - - -6.70803e-05 + - -0.0050844953 + - -0.0158419502 + - - 0.0007544741 + - 0.1857106931 + - -1.4733330689 + - - 0.004215277 + - 1.3250849637 + - 0.7440036481 + - - 1.2468880112 + - -0.8079760396 + - 0.3403621842 + - - -1.2616139195 + - -1.7482108797 + - -0.1977749912 + - - -2.1526935441 + - -0.2439600708 + - 0.0671624996 + - - -1.2941114782 + - -1.0010253945 + - 1.4119935452 + - - -0.8110500386 + - 0.7271766741 + - -1.7513691277 + - - 0.81628945 + - 0.7216103841 + - -1.7511899344 + - - -0.8776910763 + - 1.9166801694 + - 0.4869975913 + - - 0.8909228595 + - 1.9099690748 + - 0.4882242347 + - - 0.0029333517 + - 1.1688001454 + - 1.8252492176 + - - 1.2506850709 + - -1.755804293 + - -0.1981561426 + - - 2.1508869332 + - -0.2571993468 + - 0.0682186967 + - - 1.2870638301 + - -1.0098466629 + - 1.4121365433 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index c27ff8c64b..f1cc84d2cf 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.127076139691056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8364895103 + - 0.7219605552 + - 1.2528118591 + - - 0.3430746098 + - 0.0058726049 + - 1.35157e-05 + - - -1.4920056494 + - -0.0756512101 + - -7.09707e-05 + - - 0.8368360244 + - 0.7176570949 + - -1.2551098033 + - - 0.8115843043 + - -1.4476074018 + - 0.0025141796 + - - 0.4890676734 + - 1.7563250471 + - 1.2751085349 + - - 0.4776218966 + - 0.222577691 + - 2.1525722899 + - - 1.9299691598 + - 0.7322479418 + - 1.2711697326 + - - -1.7032103078 + - 1.2486106245 + - -0.0009158746 + - - 0.4782964407 + - 0.2150999836 + - -2.1532303636 + - - 0.4893249004 + - 1.7518942278 + - -1.2811673827 + - - 1.9303222645 + - 0.7279336644 + - -1.2731528113 + - - 0.4548721329 + - -1.9745707299 + - 0.8885998381 + - - 1.9033038093 + - -1.4793257113 + - 0.0023920682 + - - 0.454615728 + - -1.9776704974 + - -0.8816190066 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index 30add541e0..930d733ad8 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.89302659729964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9975478308 + - 0.0365851669 + - 0.0001061119 + - - 0.5501289108 + - 0.0166814978 + - -0.0001825313 + - - -0.1903750809 + - 1.1076989642 + - -7.1138e-05 + - - -1.4074043114 + - 0.5943030633 + - 7.76477e-05 + - - -1.3992170345 + - -0.7515375822 + - 8.0088e-05 + - - -0.1432804898 + - -1.0989269387 + - -6.71198e-05 + - - 2.3536058841 + - 0.548286557 + - 0.8907947368 + - - 2.3536832975 + - 0.5535552601 + - -0.8874728832 + - - 2.3335506895 + - -0.9953646923 + - -0.0028792215 + - - -2.3024951265 + - 1.1907819064 + - 0.0001397179 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index 0512a8490f..ab3a6aca90 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.83799378775042 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3942096151 + - -1.175250639 + - 0.3382096389 + - - 0.6113807 + - 0.1296008097 + - 0.4549296308 + - - 1.2998854618 + - 1.2581210413 + - -0.3120632533 + - - -0.7840748637 + - -0.0704178803 + - -0.1193664145 + - - -1.8187650765 + - 0.2389776268 + - 0.7081228428 + - - -0.9622175125 + - -0.4743138805 + - -1.2510549605 + - - 0.9219682672 + - -1.977791245 + - 0.9064347221 + - - 1.4402525732 + - -1.4819580424 + - -0.7065659468 + - - 2.4109296371 + - -1.0429744574 + - 0.7107705366 + - - 0.530674702 + - 0.4100743275 + - 1.5097165341 + - - 0.7510835042 + - 2.1970629345 + - -0.2235071542 + - - 1.3620610143 + - 0.9981937096 + - -1.3689964581 + - - 2.3099956464 + - 1.4149812095 + - 0.0687152054 + - - -1.6707170053 + - 0.6004410371 + - 1.6310399295 + - - -2.7555581828 + - 0.1513181927 + - 0.3537148048 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index 591a069b30..bbcf54cce9 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -383,6 +383,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.831359139665505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2658483069 + - 0.1059035457 + - -2.93158e-05 + - - 0.773938645 + - 0.2176721795 + - 5.6084e-06 + - - -0.2311647285 + - -1.1791462281 + - 2.5651e-05 + - - -1.6635788665 + - -0.2395216443 + - -4.95794e-05 + - - -1.3838468301 + - 1.0891316134 + - -6.7164e-06 + - - 0.0167960755 + - 1.3488592958 + - 3.16558e-05 + - - 2.7074662677 + - 1.1017109545 + - 0.0002360495 + - - 2.6297581189 + - -0.4242859453 + - -0.8812091999 + - - 2.629786989 + - -0.4247768325 + - 0.8808433707 + - - -2.6296264394 + - -0.7169883221 + - -6.77066e-05 + - - -2.14245356 + - 1.8581439928 + - 6.179e-07 + - - 0.448760295 + - 2.3402658616 + - 7.6536e-05 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index 6784bd463a..f798f3f2ce 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.029432512599612 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0841464643 + - 1.2625316388 + - -0.1114700005 + - - 0.4013301034 + - 9.5201e-06 + - 0.3940405396 + - - 1.0840379719 + - -1.2625890816 + - -0.1114299176 + - - -1.3840186099 + - 4.80807e-05 + - 0.0172312953 + - - 0.5945174561 + - 2.1563172726 + - 0.2719681319 + - - 1.0528630342 + - 1.3006879378 + - -1.20283839 + - - 2.1328264511 + - 1.2776277155 + - 0.1949055635 + - - 0.4146725087 + - 2.68459e-05 + - 1.4869829928 + - - 0.594296837 + - -2.1563250534 + - 0.271974705 + - - 1.0528074967 + - -1.3007378657 + - -1.2028010738 + - - 2.132699316 + - -1.277815059 + - 0.1949966981 + - - -1.2474725785 + - -0.0002635496 + - -1.3177330823 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index 85bb67b555..903d4d8add 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.107707708324746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1800003574 + - -0.7911649889 + - 0.1028964522 + - - 0.002041642 + - 0.0406272389 + - -0.3661953975 + - - -0.0629946129 + - 1.3642648686 + - 0.1632786771 + - - 1.3257349774 + - -0.5357836304 + - 0.0896092667 + - - -1.1860912637 + - -0.8488143031 + - 1.1928524912 + - - -2.1245851716 + - -0.3498858 + - -0.2236344297 + - - -1.1284329255 + - -1.8037616147 + - -0.3007906866 + - - -0.0062943205 + - 0.0883021847 + - -1.4635275283 + - - -0.906304971 + - 1.7505399205 + - -0.0913540536 + - - 1.4695786824 + - -1.5380065253 + - -0.315661764 + - - 1.3508823777 + - -0.591431481 + - 1.1793651096 + - - 2.1485469226 + - 0.0968669527 + - -0.241340484 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index b066a181cf..b57283b1ae 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -272,6 +272,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 88.5090086626019 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2537559836 + - -5.0868e-06 + - -3.735e-05 + - - -0.1156779609 + - 2.91421e-05 + - -8.72e-05 + - - -1.3324616377 + - 6.16251e-05 + - -0.00013346 + - - 1.8028859499 + - 0.9297758703 + - -2.09008e-05 + - - 1.8028409665 + - -0.9298126611 + - -2.09928e-05 + - - -2.3951263977 + - 9.12792e-05 + - -0.0001817328 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynylidyne.yml b/input/reference_sets/main/2-Propynylidyne.yml index f0c63a39ef..933bd57722 100644 --- a/input/reference_sets/main/2-Propynylidyne.yml +++ b/input/reference_sets/main/2-Propynylidyne.yml @@ -142,6 +142,40 @@ calculated_data: - C - C - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 177.79748241221455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1447577584 + - 0.0008569892 + - 0.0 + - - -0.0907506748 + - -9.4728e-05 + - 0.0 + - - -1.4222864812 + - -0.0001912764 + - 0.0 + - - 2.2096763853 + - -0.0034259086 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + symbols: + - C + - C + - C + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index 5788cc4fc0..e1ca0a37e8 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.442168308954024 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7992673041 + - -1.5143866261 + - 0.2457579935 + - - -0.7948680684 + - -0.0051848082 + - 0.010833571 + - - -0.8711042441 + - 0.7286203208 + - 1.3484366466 + - - -2.0027016885 + - 0.3766757872 + - -0.8490974518 + - - 0.4602166009 + - 0.4175087499 + - -0.7667133666 + - - 2.0674584505 + - 0.0800581131 + - 0.011666266 + - - -1.7345138158 + - -1.8225632421 + - 0.7172829138 + - - 0.018677219 + - -1.8138979288 + - 0.9024580387 + - - -0.7034819222 + - -2.0601560906 + - -0.6968518282 + - - -0.9004626106 + - 1.8109568175 + - 1.1985287681 + - - -1.7746998732 + - 0.4398854901 + - 1.8892467719 + - - -0.0094966392 + - 0.4950996259 + - 1.9747771104 + - - -2.0185181008 + - 1.4506042346 + - -1.0497006147 + - - -2.9332325209 + - 0.1162029934 + - -0.3409325791 + - - -1.9850438649 + - -0.1471389377 + - -1.8077085169 + - - 0.4496069787 + - 1.5002183227 + - -0.9109508871 + - - 0.4558069593 + - -0.0345949474 + - -1.759578738 + - - 2.1023712083 + - -1.2349466886 + - -0.2385350509 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index 11a75908d5..f8b5d99ee0 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -383,6 +383,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -74.73983847218108 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8875933178 + - -0.5560472398 + - -0.0004006306 + - - 0.6913353783 + - 0.3462040225 + - -4.5425e-06 + - - 0.744650563 + - 1.5502918427 + - 0.000448192 + - - -0.6913148415 + - -0.3461486294 + - -4.4479e-06 + - - -0.7445717878 + - -1.5502414294 + - 0.0004480386 + - - -1.8876578791 + - 0.5559867662 + - -0.0003992139 + - - 1.8564042415 + - -1.2104596942 + - -0.872334282 + - - 2.7939381731 + - 0.0426819009 + - -0.0018835476 + - - 1.8582239623 + - -1.2085360322 + - 0.8730638797 + - - -2.793890065 + - -0.0429172168 + - -0.0018196528 + - - -1.8583974823 + - 1.2085152305 + - 0.873038433 + - - -1.8566448843 + - 1.2103429883 + - -0.8723816657 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 755e133ee5..37ea6c0f56 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -426,6 +426,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.329357537712816 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0566474623 + - -1.253051037 + - 0.2154807229 + - - -1.3724874295 + - -0.5781737499 + - -0.1791972056 + - - -1.171086747 + - 0.8960835397 + - 0.0599052022 + - - 0.1002321487 + - 1.2742939719 + - 0.0839643829 + - - 1.264655301 + - -0.0329268388 + - -0.0912598474 + - - 0.1481076234 + - -2.1570502837 + - -0.3529449991 + - - -0.0510927838 + - -1.493398471 + - 1.2791862041 + - - -2.2050286602 + - -0.9899815593 + - 0.3926573342 + - - -1.591608602 + - -0.746589637 + - -1.2400633775 + - - -1.9971899092 + - 1.5905926036 + - 0.1278824852 + - - 0.4622644563 + - 2.2883404208 + - 0.1725212975 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index 49d8b5b1a7..04838e83f5 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -705,6 +705,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.23682460350154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9732053324 + - -1.1823582704 + - 0.8503094835 + - - -0.70019884 + - -0.3214239043 + - -0.381612101 + - - -1.8027909393 + - 0.7214167047 + - -0.5483078879 + - - 0.700193093 + - 0.3214231183 + - -0.381607592 + - - 1.802793078 + - -0.7214077101 + - -0.5483104392 + - - 0.9732006378 + - 1.1823479689 + - 0.8503194861 + - - -1.928942333 + - -1.6994447218 + - 0.7479473562 + - - -0.2041649316 + - -1.940334365 + - 1.0039583522 + - - -1.0295330185 + - -0.570253622 + - 1.7530738208 + - - -0.7344539412 + - -0.9775266516 + - -1.2594726812 + - - -1.8652656105 + - 1.3767544097 + - 0.323075273 + - - -2.7761331172 + - 0.2410777537 + - -0.6639675539 + - - -1.6293214157 + - 1.34601926 + - -1.4269963209 + - - 0.7344618334 + - 0.9775334862 + - -1.2594631581 + - - 1.8653944905 + - -1.3766612315 + - 0.3231268931 + - - 2.7761024122 + - -0.2410390799 + - -0.6641213266 + - - 1.629259315 + - -1.3460987212 + - -1.4269233424 + - - 1.0290275931 + - 0.5702996318 + - 1.7531534222 + - - 0.2044358172 + - 1.9406604314 + - 1.0036883144 + - - 1.929182724 + - 1.6990259776 + - 0.7481752543 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index 72136687ee..c93b5c0786 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -426,6 +426,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.613660855900523 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0048266398 + - -1.3413561168 + - 0.0001489163 + - - -1.2402810238 + - -1.25051e-05 + - -0.0001023614 + - - -0.0048677183 + - 1.3413491194 + - 0.0001481947 + - - 1.3305837395 + - 0.6610887578 + - -8.71862e-05 + - - 1.3306070643 + - -0.6610589635 + - -8.93792e-05 + - - -0.1348523768 + - -1.9706118698 + - -0.881883514 + - - -0.1346885735 + - -1.9702000721 + - 0.8825067551 + - - -0.1347339818 + - 1.9701963155 + - 0.882504 + - - -0.1348924662 + - 1.9706034944 + - -0.8818864017 + - - 2.2373166069 + - 1.2534594735 + - -0.0001615015 + - - 2.2373684986 + - -1.253384042 + - -0.0001648291 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 7d855a4707..85dc0d3914 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -612,6 +612,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.188605792878732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4264760596 + - 1.1645538347 + - 0.1788989739 + - - 0.9778275079 + - 0.991288848 + - -0.2482483902 + - - 0.6099839824 + - -0.7717060844 + - -0.3906805867 + - - 0.724748988 + - -1.3396215606 + - 0.979096724 + - - -1.1745830018 + - -0.6173809714 + - -0.7374586458 + - - -1.9282876843 + - 0.0039046259 + - 0.3894776967 + - - -2.6950365736 + - 1.0768717273 + - 0.2652483081 + - - 2.6591432806 + - 2.221187594 + - 0.3098772525 + - - 3.1115490304 + - 0.7545090094 + - -0.5644813053 + - - 2.6020276399 + - 0.6536253133 + - 1.1249308448 + - - 0.7798301688 + - 1.4384680332 + - -1.2257467128 + - - 0.2873964059 + - 1.4123122806 + - 0.4833090583 + - - -1.4905350335 + - -1.6502824019 + - -0.8999742975 + - - -1.2865559189 + - -0.0676839986 + - -1.6743266398 + - - -1.8061776117 + - -0.4773262269 + - 1.3536238752 + - - -2.8260646426 + - 1.5748866526 + - -0.6891894193 + - - -3.2267267888 + - 1.489145192 + - 1.1125852819 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index 3cf97e1b27..a23eebac75 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.636982974505656 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3855378087 + - -1.4174983343 + - -0.3258973379 + - - -1.1498054314 + - -0.0409457808 + - 0.2894356482 + - - -2.4775857883 + - 0.6659046266 + - 0.5435151249 + - - -0.2551267135 + - 0.835732334 + - -0.5859759292 + - - 1.1109116044 + - 0.2526468713 + - -0.9247721332 + - - 2.1921141787 + - -0.0528932421 + - 0.5050297106 + - - -2.0678028172 + - -2.0053748426 + - 0.2902145352 + - - -0.4621774673 + - -1.990452538 + - -0.4289965803 + - - -1.8327956297 + - -1.3233829583 + - -1.3197626974 + - - -0.648423681 + - -0.1727966761 + - 1.2538551121 + - - -3.1138795319 + - 0.0835286465 + - 1.2117566626 + - - -3.0220992748 + - 0.809709873 + - -0.3938391718 + - - -2.3235589011 + - 1.6477467497 + - 0.9947445569 + - - -0.7789784972 + - 1.0364106725 + - -1.5290364327 + - - -0.1121748295 + - 1.8003693337 + - -0.0914396866 + - - 1.0266020856 + - -0.6643358405 + - -1.506191628 + - - 1.6729580333 + - 0.9594385777 + - -1.535928372 + - - 1.5313684765 + - -1.109607425 + - 0.9963160963 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index 21fb967e9e..b14b7e4320 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.067488257452275 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1700347116 + - 1.6040407407 + - 0.4190891616 + - - 0.4407972005 + - 0.2785111147 + - 0.5903181587 + - - 1.3218695063 + - -1.0689308485 + - -0.2748190516 + - - -1.0574315651 + - 0.3624906328 + - 0.2555098593 + - - -1.3330940683 + - 0.6427011515 + - -1.2180597805 + - - -1.8049282604 + - -0.8847376837 + - 0.7129232017 + - - 1.2123279223 + - 1.9016943136 + - -0.6298191908 + - - 0.6567626841 + - 2.3940739794 + - 0.9725572714 + - - 2.1933630173 + - 1.5314609534 + - 0.7845756032 + - - 0.5219422078 + - -0.0246076844 + - 1.6382751418 + - - 1.4365358901 + - -0.4459098376 + - -1.4562993218 + - - -1.4329969668 + - 1.2136467526 + - 0.837266792 + - - -1.0151776908 + - -0.1999870403 + - -1.8353967556 + - - -2.4024222165 + - 0.7848886789 + - -1.3813953302 + - - -0.8241427045 + - 1.5403466867 + - -1.5722156905 + - - -2.877207115 + - -0.7764486926 + - 0.5416337466 + - - -1.6507918457 + - -1.0730949846 + - 1.7777338017 + - - -1.4603733923 + - -1.761205286 + - 0.161505153 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index bc238ae5b4..74468a8c63 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.43692669033517 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9423369143 + - -0.513014109 + - 0.4463719259 + - - 0.7441426619 + - 0.2582071567 + - -0.0523136928 + - - -0.6218056268 + - -0.2326571066 + - 0.4043907767 + - - -1.0702425149 + - -1.3476643321 + - -0.5489637021 + - - -1.6369153441 + - 0.9001326478 + - 0.4417513952 + - - 0.8636787053 + - 1.2097091019 + - -0.7862197949 + - - 2.8237650092 + - -0.253728017 + - -0.1343337163 + - - 1.7645458724 + - -1.5887143421 + - 0.4114628986 + - - 2.112687789 + - -0.2490104935 + - 1.4933691768 + - - -0.5027636435 + - -0.6635955096 + - 1.4040635526 + - - -0.3522626797 + - -2.1679768327 + - -0.5919213751 + - - -2.0277124136 + - -1.7571162299 + - -0.2255950249 + - - -1.1931518256 + - -0.9485180301 + - -1.5572443826 + - - -1.7391805267 + - 1.3471842352 + - -0.5466095935 + - - -1.3291804473 + - 1.6877054386 + - 1.1299618148 + - - -2.6112733194 + - 0.5260714251 + - 0.759184791 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index 54f57a0812..80cdd678fc 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.841120553725627 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5728971902 + - -0.0275206716 + - 0.0002567381 + - - 1.2625829141 + - 0.7437790291 + - -0.0003918152 + - - -1.0249e-06 + - -0.0814900958 + - -5.92984e-05 + - - -1.2625820728 + - 0.7437817305 + - 0.0002870202 + - - -2.5728958045 + - -0.0275196458 + - -6.74258e-05 + - - -2.4491e-06 + - -1.4091010385 + - -6.57218e-05 + - - 2.6595499124 + - -0.6641333581 + - -0.8814379866 + - - 3.4192800931 + - 0.6595798345 + - 5.3804e-05 + - - 2.6591704598 + - -0.6631938553 + - 0.8826689838 + - - 1.2290174377 + - 1.4106259163 + - 0.8684645994 + - - 1.2292379489 + - 1.4095373944 + - -0.8700953955 + - - -1.2291228116 + - 1.4104944635 + - -0.8686772781 + - - -1.2291269681 + - 1.4096728119 + - 0.8698837189 + - - -2.6593503213 + - -0.6632562405 + - -0.8824154379 + - - -2.6593644158 + - -0.6640699136 + - 0.8816909353 + - - -3.4192809145 + - 0.6595780604 + - 0.0002586058 + - - 0.9196782753 + - -1.978203282 + - -0.0002563065 + - - -0.9196812143 + - -1.9782076785 + - 0.000104775 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index c2fb0e5fbc..d0b69f14c8 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -426,6 +426,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.26052142454581 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1223819464 + - 0.0256163047 + - 3.12802e-05 + - - 0.6315306159 + - 0.0255170293 + - -6.65861e-05 + - - -0.025823904 + - -1.099154292 + - -5.1309e-05 + - - -1.3694743761 + - -0.7632189454 + - 3.44559e-05 + - - -1.4767373825 + - 0.5681913512 + - 3.34568e-05 + - - -0.2568733088 + - 1.1417719731 + - -2.59176e-05 + - - 2.5071002825 + - 0.541912074 + - -0.8797798143 + - - 2.5069430309 + - 0.5378623236 + - 0.8822904737 + - - 2.4923579788 + - -0.997215615 + - -0.0022298851 + - - -2.4795373365 + - 0.9615413805 + - 4.85298e-05 + - - -0.0121128455 + - 2.1891514946 + - -7.9189e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index 174fa52b67..ed06c09cc7 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -383,6 +383,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.731667573873185 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4642305776 + - -0.194198256 + - -2.7906e-06 + - - 0.974260837 + - -0.0275048899 + - 4.2595e-06 + - - 0.0759921297 + - -1.0510673597 + - 3.3643e-06 + - - -1.5433613164 + - -0.4958364109 + - -1.666e-06 + - - -1.0379520111 + - 1.1367125031 + - -1.0253e-06 + - - 0.3170267429 + - 1.240234656 + - 1.9607e-06 + - - 2.7422994688 + - -1.2473881728 + - 0.0001139321 + - - 2.910749607 + - 0.2729002473 + - 0.8795377531 + - - 2.9107178161 + - 0.2726943069 + - -0.8796696522 + - - 0.2900632597 + - -2.1083496358 + - 6.3537e-06 + - - -1.7641243416 + - 1.9331066461 + - -8.329e-07 + - - 0.8427255948 + - 2.1853592615 + - 4.4899e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index 6b7205c088..0c0f37d907 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.743080989100147 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.4888330447 + - -1.2254505084 + - 0.3003126752 + - - -0.8772759623 + - -1.013748272 + - -0.3256018153 + - - -1.4361564895 + - 0.3346287102 + - 0.123116321 + - - -0.3454853605 + - 1.3674655095 + - 0.0659344982 + - - 0.9331893405 + - 1.037388876 + - -0.0822686169 + - - 1.4218668594 + - -0.2310590854 + - -0.1203574731 + - - 0.4116566154 + - -1.1857798511 + - 1.393383455 + - - 0.9274699179 + - -2.1796959216 + - 0.0146470972 + - - -0.7686890052 + - -1.0310388125 + - -1.4128621932 + - - -1.5394837565 + - -1.8349665915 + - -0.0464984561 + - - -2.266708317 + - 0.6340465361 + - -0.5200327411 + - - -1.8451931382 + - 0.25854814 + - 1.1357645278 + - - -0.5971165429 + - 2.4187765673 + - 0.103041835 + - - 1.7245019139 + - 1.7668767258 + - -0.1935421129 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index a920b9a768..d914197f51 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.01054760322732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2118319736 + - -0.1862402258 + - 0.0 + - - 1.0463028807 + - -0.0056574508 + - 0.0 + - - 0.0533374765 + - 1.1504741974 + - 0.0 + - - 0.0417690453 + - -0.9642729249 + - 0.0 + - - -0.9519276155 + - 0.0312397194 + - 0.0 + - - -2.2514874926 + - -0.1554231363 + - 0.0 + - - 0.0892229626 + - 1.7689793213 + - -0.8940111663 + - - 0.0892229626 + - 1.7689793213 + - 0.8940111663 + - - -2.9167086697 + - 0.6945141432 + - 0.0 + - - -2.6678973702 + - -1.1521667363 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index 8ecf2f0304..8c6f7aad58 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -426,6 +426,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.311961230475514 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4305539697 + - -0.167067631 + - -2.52314e-05 + - - 0.942415219 + - -0.0379845302 + - 4.32232e-05 + - - 0.0451323078 + - -1.0593542857 + - 3.43235e-05 + - - -1.5523629948 + - -0.4458623034 + - -1.85712e-05 + - - -0.9108271263 + - 1.1441891942 + - -4.7528e-06 + - - 0.3812827361 + - 1.2193867928 + - 2.24236e-05 + - - 2.7352261886 + - -1.212371453 + - 0.0009954763 + - - 2.8525994654 + - 0.3220511549 + - 0.8783673601 + - - 2.8523859341 + - 0.3202240427 + - -0.8795468725 + - - 0.2458097255 + - -2.1178567737 + - 4.52747e-05 + - - -1.5608387714 + - 2.0073458496 + - -6.4399e-06 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 4f563a1ff2..8e6ef38d2c 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -364,6 +364,65 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.83334300589088 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.2227211837 + - -0.1507337493 + - 0.0 + - - 2.0795683708 + - -0.0446090732 + - 0.0 + - - 0.6473521163 + - 0.045276019 + - 0.0 + - - -0.1786082775 + - -1.0382239911 + - 0.0 + - - -1.7964231751 + - -0.5121734758 + - 0.0 + - - -1.2492917371 + - 1.1173378397 + - 0.0 + - - 0.0344759823 + - 1.2729432927 + - 0.0 + - - 0.0978125312 + - -2.0789603753 + - 0.0 + - - -1.9495447282 + - 1.9395844175 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index 4013103b7f..332120a4cc 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.92528121507882 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1491711222 + - 0.0068209809 + - -0.0004066323 + - - 0.667239042 + - 0.109049315 + - -0.0001543135 + - - -0.0166237434 + - 1.171380936 + - -0.0019191151 + - - -1.42634026 + - 0.7673587009 + - 0.0021541714 + - - -1.392150306 + - -0.7726460823 + - -0.0028236974 + - - 0.0142502513 + - -1.086500311 + - 0.0030377269 + - - 2.4828692906 + - -0.547080091 + - -0.8779975361 + - - 2.5824847992 + - 1.0021565454 + - -0.004746557 + - - 2.4834276784 + - -0.5393731671 + - 0.8818276338 + - - -1.9224938505 + - 1.1714626148 + - 0.8852902133 + - - -1.9301635128 + - 1.1769419857 + - -0.8739356795 + - - -1.8360723173 + - -1.2141631818 + - -0.894327724 + - - -1.8452054836 + - -1.2211062568 + - 0.8804044705 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index 4dacba57e6..b055c9b159 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -426,6 +426,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.26168783364311 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0958084255 + - 0.0140420242 + - 6.06736e-05 + - - 0.6150171563 + - 0.1110058373 + - -0.0001084114 + - - -0.254499913 + - 1.1484880236 + - -5.48748e-05 + - - -1.5242971418 + - 0.5133438427 + - 7.01039e-05 + - - -1.4243058899 + - -0.7824174743 + - 3.88519e-05 + - - -0.0638296807 + - -1.0454987613 + - -6.40296e-05 + - - 2.4441463662 + - -0.5276865526 + - -0.8795000653 + - - 2.4444544186 + - -0.5208672315 + - 0.8836939955 + - - 2.5346718561 + - 1.0090698475 + - -0.0038029801 + - - -0.0281583705 + - 2.1996334709 + - -9.0042e-05 + - - -2.5065067576 + - 0.9594845089 + - 0.000134418 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index 29787626b8..5e8e1ad59a 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -302,6 +302,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.964828662365775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1634554975 + - -0.1478661868 + - -2.1684e-05 + - - -0.2330775298 + - 0.3979014518 + - -2.8781e-05 + - - -1.2269784781 + - -0.276938895 + - 5.9747e-06 + - - 1.6975907434 + - 0.2219623789 + - 0.8780799556 + - - 1.6985512971 + - 0.2238848223 + - -0.8767081302 + - - 1.148544587 + - -1.2351864974 + - -0.0011402442 + - - -0.3111266091 + - 1.5046388669 + - 2.3411e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index 368e58b0fa..e649ee526c 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.151744827577203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8313599721 + - -0.0928908976 + - 6.8485e-06 + - - 0.4153045463 + - 0.3722555249 + - -2.05404e-05 + - - -0.5276326518 + - -0.4695873875 + - -1.82468e-05 + - - -1.7714758359 + - 0.1692007125 + - 1.06307e-05 + - - 2.3578576566 + - 0.282777383 + - 0.8791933107 + - - 2.3581751851 + - 0.2835621636 + - -0.8786484174 + - - 1.8699291117 + - -1.1803091737 + - -0.0004557944 + - - 0.1891596618 + - 1.4387252403 + - -3.446e-06 + - - -2.3898734763 + - -0.5674373649 + - 3.91801e-05 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index d9ca0657a2..f64829ddc8 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -333,6 +333,60 @@ calculated_data: - H - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -101.1638888361865 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3894780998 + - -0.120675616 + - -0.0001539995 + - - -0.0891363118 + - 0.1256596227 + - -0.0004639468 + - - -0.6280430734 + - 1.1987769296 + - 6.93554e-05 + - - 1.9150918567 + - 0.8283891963 + - -0.0147894692 + - - 1.6640015321 + - -0.6898761039 + - 0.8874832057 + - - 1.6617145242 + - -0.7175137624 + - -0.8699492901 + - - -0.7868594372 + - -1.0319233928 + - -0.0001007076 + - - -1.7236385565 + - -0.7857316645 + - 0.0012140487 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index b27b9f3148..13a15b1865 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.826475976822856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2837036049 + - -0.6108856746 + - -0.0018535794 + - - -3.617e-06 + - 0.1846509083 + - -6.12176e-05 + - - 2.30848e-05 + - 1.3913192421 + - 1.16776e-05 + - - -1.2837276517 + - -0.6108492521 + - 0.0018302182 + - - 2.1339720586 + - 0.0572435069 + - -0.108682368 + - - 1.3700779078 + - -1.1663062418 + - 0.9346823157 + - - 1.2777196861 + - -1.3449779995 + - -0.80949412 + - - -1.3693999999 + - -1.1678302255 + - -0.9338328028 + - - -2.1340702269 + - 0.0574392529 + - 0.1070495177 + - - -1.2783181207 + - -1.3436181188 + - 0.8106915096 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 085084f1ee..0e9dbfcf72 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -365,6 +365,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.239507620911151 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3509308567 + - -0.3587837978 + - -2.80318e-05 + - - -0.0831771272 + - 0.120125226 + - -0.0001151294 + - - -0.359201352 + - 1.3157298885 + - -3.2799e-06 + - - -1.1293153561 + - -0.8652556054 + - 2.8993e-06 + - - 2.0184093709 + - 0.4984586278 + - -0.0044271076 + - - 1.5457682083 + - -0.9785011389 + - -0.8770001849 + - - 1.5476872166 + - -0.9704883973 + - 0.8821695696 + - - -2.1551659734 + - -0.5270451225 + - 0.0003650308 + - - -0.9137182468 + - -1.9247780144 + - -0.000239498 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index ccf4fd0885..f4be61737d 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -302,6 +302,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.474958173546675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.314846539 + - -0.9933853663 + - 7.33719e-05 + - - 0.4687914735 + - 0.240796424 + - 0.0001736094 + - - 0.8286608537 + - 1.3641960252 + - -4.4274e-05 + - - -1.2853623024 + - -0.1474624596 + - -7.519e-06 + - - 1.0814918982 + - -1.5883565335 + - -0.8819677182 + - - 2.3637798888 + - -0.7086679657 + - 0.0047036376 + - - 1.0747724488 + - -1.5941482358 + - 0.8762642071 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 06cf356700..e585d3fb54 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -272,6 +272,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.6196837571322481 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1644998685 + - -0.0985623162 + - 2.0425e-06 + - - -0.2480007044 + - 0.4342794631 + - 3.9874e-06 + - - -1.2529229676 + - -0.1750996094 + - -9.015e-07 + - - 1.6788785851 + - 0.2881736871 + - -0.8784569779 + - - 1.1665196187 + - -1.1900713552 + - 0.0001309282 + - - 1.6789905527 + - 0.288391662 + - 0.8782970822 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 9ba6459221..bfb25eb0ab 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -209,6 +209,40 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.461114913811606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 6.43e-08 + - 2.3e-09 + - 0.5976877139 + - - -3.69e-08 + - -3.05e-08 + - -0.5976877223 + - - -1.913e-07 + - 4.91e-08 + - 1.6610622379 + - - 2.72e-08 + - 1.2e-07 + - -1.6610621878 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index bc75cbff82..ee58369ed1 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -747,6 +747,150 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.951000178474757 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3679247897 + - -1.063611023 + - -0.3531036416 + - - -1.4026011186 + - 0.1264790002 + - 0.611801256 + - - -0.373092299 + - -0.0927975154 + - 1.7255544986 + - - 1.0282399139 + - -0.2203294709 + - 1.118031875 + - - 1.0568220017 + - -1.4095754422 + - 0.1521095149 + - - 0.0309108894 + - -1.192270587 + - -0.9653524224 + - - 0.3732819664 + - 0.0935266355 + - -1.7256781222 + - - 0.3428162898 + - 1.2862021296 + - -0.7637338928 + - - -1.0570824101 + - 1.4090677058 + - -0.1523288762 + - - 1.3683843536 + - 1.063199288 + - 0.3530190819 + - - -2.1111317026 + - -0.9251930025 + - -1.1447695922 + - - -1.6294389657 + - -1.9840564823 + - 0.1787934392 + - - -2.401441067 + - 0.2168895558 + - 1.0476142319 + - - -0.6194401264 + - -0.9976685157 + - 2.2903418951 + - - -0.4001240856 + - 0.7453299339 + - 2.4291698897 + - - 1.7600647095 + - -0.3772697544 + - 1.9152743016 + - - 2.0582341258 + - -1.5195026426 + - -0.2760251811 + - - 0.8323153964 + - -2.335390514 + - 0.6915529055 + - - 0.0530595288 + - -2.0422101218 + - -1.6531328154 + - - 1.364772268 + - 0.0055556686 + - -2.1811255078 + - - -0.343688547 + - 0.2498384356 + - -2.5378100897 + - - 0.5866662325 + - 2.2028246539 + - -1.3082299136 + - - -1.7948506888 + - 1.584486319 + - -0.9417442087 + - - -1.0958095704 + - 2.2693960652 + - 0.5233724356 + - - 2.3743496244 + - 0.9897750866 + - -0.0722074021 + - - 1.3679340835 + - 1.9178509907 + - 1.0370099851 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 6235970be9..3ac86dbc66 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -302,6 +302,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.22569949348308 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.867e-07 + - -2.064e-07 + - 1.3000852396 + - - 2.873e-06 + - 2.7918e-06 + - 7.1e-09 + - - -2.748e-07 + - -6.79e-07 + - -1.3000852278 + - - 0.9284004166 + - 0.0 + - 1.8567460165 + - - -0.9284076542 + - -4.4063e-06 + - 1.8567365433 + - - 1.831e-07 + - -0.9284075061 + - -1.8567367252 + - - -4.4144e-06 + - 0.928400474 + - -1.8567459474 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index b79649f456..6134c2b6d2 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -334,6 +334,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.16695321997853 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.218441391 + - 0.0 + - 0.1968269506 + - - 0.0 + - 0.0 + - -0.4462359072 + - - -1.218441391 + - -1.81e-08 + - 0.1968269506 + - - 1.2734689 + - 0.0 + - 1.2779799697 + - - 2.1473669461 + - 0.0 + - -0.3541808937 + - - 0.0 + - 0.0 + - -1.5321069782 + - - -2.1473669461 + - 1.97e-07 + - -0.3541808937 + - - -1.2734689 + - -5.95e-08 + - 1.2779799697 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index cf948827eb..0c909f1a4d 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -179,6 +179,35 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.76310281138386 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1413637241 + - - -0.8042031521 + - -0.0 + - -0.4947730342 + - - 0.8042031521 + - 0.0 + - -0.4947730342 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index c24d4e06f0..5870d6d39e 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -272,6 +272,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.21682368163301 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7252772503 + - 0.0719574206 + - 0.0 + - - 0.653759911 + - -0.0931443339 + - 0.0 + - - -1.2413008003 + - -0.1035152001 + - 0.931057427 + - - -1.2413008003 + - -0.1035152001 + - -0.931057427 + - - 1.1289727846 + - 0.2136480645 + - -0.8338006589 + - - 1.1289727846 + - 0.2136480645 + - 0.8338006589 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index b345959511..7432083bfd 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -271,6 +271,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 176.80246707662334 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6720832691 + - - 0.0 + - 0.0 + - -0.5977408435 + - - 0.9420975394 + - 0.0 + - 1.2078822491 + - - -0.9420975394 + - -4.49e-08 + - 1.2078822491 + - - -0.8653598168 + - 0.0 + - -1.1320389971 + - - 0.8653598168 + - -4.17e-08 + - -1.1320389971 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 90c40b02dc..72fb6bc7be 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -209,6 +209,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.470329246060919 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.56377e-05 + - 2.79707e-05 + - -0.1124158001 + - - 0.1856048665 + - -0.9220995173 + - 0.2622468162 + - - 0.7059946692 + - 0.6216110558 + - 0.2623160981 + - - -0.8914900714 + - 0.3002926667 + - 0.2623476865 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 6b60800603..5878a7c198 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -240,6 +240,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 147.47222995340667 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 9.5277e-06 + - -4.09731e-05 + - 3.49566e-05 + - - 0.7700760783 + - -0.6743855759 + - -0.0068210141 + - - 0.3250977954 + - 0.8845199205 + - 0.3992968062 + - - -0.3246100254 + - 0.1570730612 + - -0.9578039593 + - - -0.7706305423 + - -0.3669205943 + - 0.5650834706 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index a40cf18342..7d9566b63b 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.742908306997656 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.3251632191 + - 2.63983e-05 + - 0.0752783799 + - - -0.930498525 + - 5.811e-06 + - 0.0100744509 + - - -0.2199986255 + - -1.2002622124 + - 0.0066536111 + - - 1.1648311617 + - -1.1950626109 + - -0.0038748379 + - - 1.8702443215 + - -7.4356e-06 + - -0.0091851836 + - - 1.1648404024 + - 1.1950556128 + - -0.0038683054 + - - -0.219987204 + - 1.2002693131 + - 0.0066672957 + - - -2.7627621503 + - 0.8337282221 + - -0.2825250045 + - - -2.7627580938 + - -0.8338891219 + - -0.2820311502 + - - -0.7611289105 + - -2.1395553511 + - 0.0160869582 + - - 1.6977082267 + - -2.1377281419 + - -0.0078927434 + - - 2.9518790397 + - -1.18988e-05 + - -0.0176791448 + - - 1.6977268213 + - 2.1377160626 + - -0.0078632674 + - - -0.7611115858 + - 2.1395645729 + - 0.0161535082 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 5cba35f906..cc7ec97cec 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.93020947064179 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7444763323 + - -0.3278775804 + - 0.0003826575 + - - 1.7510968008 + - 0.6773023253 + - -0.0003569076 + - - 0.4509073961 + - 0.2758298189 + - -0.0002125575 + - - 0.0412352648 + - -1.051771033 + - -0.0002278876 + - - -1.3194946979 + - -1.3447452165 + - -5.55721e-05 + - - -2.2658891651 + - -0.3367761568 + - 0.0001525345 + - - -1.843776384 + - 0.9893540412 + - 0.0001538178 + - - -0.4977807843 + - 1.2973639669 + - -3.8513e-05 + - - 3.6990964104 + - 0.1912051935 + - 0.0004818615 + - - 2.6755133886 + - -0.9569367819 + - 0.8920638806 + - - 2.676155777 + - -0.9577280073 + - -0.8907869573 + - - 0.7596208328 + - -1.8583482613 + - -0.0003858941 + - - -1.6332489325 + - -2.3811292242 + - -7.80201e-05 + - - -3.3207940033 + - -0.5762644014 + - 0.000319446 + - - -2.5722581294 + - 1.7901442039 + - 0.0003313077 + - - -0.150927521 + - 2.3223716341 + - -1.72409e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index f43918c6cf..ce3cb0d6b8 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -178,6 +178,35 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.66393284416888 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1471401675 + - - -0.793677885 + - -0.0 + - -0.5149905863 + - - 0.793677885 + - 0.0 + - -0.5149905863 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index a59b271555..09c3f170d0 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.9298809895563639 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2041246539 + - 0.2439620036 + - 0.0 + - - 1.3230604088 + - 1.3208995809 + - 0.0 + - - -0.0415722929 + - 1.0970628064 + - 0.0 + - - -0.5266346538 + - -0.2081366079 + - 0.0 + - - 0.3548494214 + - -1.2817698753 + - 0.0 + - - 1.7235452018 + - -1.0570412589 + - 0.0 + - - -1.9862203925 + - -0.4648121086 + - 0.0 + - - -2.8305329521 + - 0.3936592188 + - 0.0 + - - 3.2718658083 + - 0.4232726858 + - 0.0 + - - 1.7074833309 + - 2.3325209934 + - 0.0 + - - -0.7498132463 + - 1.915336585 + - 0.0 + - - -0.035841313 + - -2.2933201291 + - 0.0 + - - 2.4127585015 + - -1.8910221149 + - 0.0 + - - -2.2691035453 + - -1.5370490115 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index b9b8127491..a516f15dc8 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -383,6 +383,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.466915876556307 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.106488293 + - -1.3839532552 + - -0.0002513333 + - - -1.1450446059 + - -0.7841373724 + - -0.000169302 + - - -1.251524274 + - 0.5995396924 + - -0.0001017427 + - - -0.1060658761 + - 1.3833025837 + - -0.0001164627 + - - 1.1454670411 + - 0.7834866805 + - -0.0001984642 + - - 1.251946796 + - -0.6001902516 + - -0.0002660254 + - - 0.1893893348 + - -2.4635088925 + - -0.0003035213 + - - -2.0380547408 + - -1.3960245614 + - -0.0001577563 + - - -2.2275869581 + - 1.0678310022 + - -3.79111e-05 + - - -0.1889679652 + - 2.4628581712 + - -6.40659e-05 + - - 2.0384773888 + - 1.3953736575 + - -0.0002096096 + - - 2.2280089323 + - -1.0684827412 + - -0.0003295228 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index 9735d641aa..e15bd3965f 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.02706269117051 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2726436714 + - -0.0830264618 + - -7.65428e-05 + - - 0.5060398192 + - 4.73546e-05 + - 1.62255e-05 + - - -0.191752163 + - 1.2029326584 + - -2.87421e-05 + - - -1.5781359614 + - 1.2003858629 + - -1.72711e-05 + - - -2.2804823185 + - 0.0045241042 + - -6.7675e-06 + - - -1.5826601567 + - -1.1946628093 + - 1.5137e-05 + - - -0.1971959257 + - -1.201058263 + - 4.83506e-05 + - - 2.4874875626 + - 1.237933572 + - 0.0010447709 + - - 0.3455589788 + - 2.1429601285 + - -9.15927e-05 + - - -2.1107835124 + - 2.1428024737 + - -3.50411e-05 + - - -3.3624211064 + - 0.0069237587 + - -1.14873e-05 + - - -2.1189897835 + - -2.1348912724 + - 3.55708e-05 + - - 0.341969355 + - -2.1403187188 + - 0.0001208698 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 12658c6ece..89f1479e15 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -520,6 +520,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.08088707281462 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8267135732 + - -0.000543322 + - 0.001004457 + - - 1.1264464665 + - 1.2044792855 + - 0.000812402 + - - -0.2511169399 + - 1.2107059526 + - 0.0006839052 + - - -0.9869390478 + - -0.0003292635 + - 0.0007440394 + - - -0.2512935728 + - -1.2114738121 + - 0.0009395704 + - - 1.1262681506 + - -1.2054625274 + - 0.0010671285 + - - -2.3876481256 + - -0.0002625913 + - 0.0006144 + - - 2.9087808977 + - -0.0006243641 + - 0.0011046342 + - - 1.6684596638 + - 2.1416715277 + - 0.0007625729 + - - -0.792430339 + - 2.1491011079 + - 0.0005337341 + - - -0.7927552891 + - -2.1497834266 + - 0.0009894458 + - - 1.6681336378 + - -2.1427401956 + - 0.0012168324 + - - -2.9431860042 + - -0.927123297 + - 0.0006582369 + - - -2.9431554811 + - 0.9266154776 + - 0.0004695048 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 5074b05130..2a36dcd89c 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.14091451629835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8699218405 + - -1.72778e-05 + - 2.5004e-06 + - - 1.1327892217 + - 1.1911915826 + - 1.413e-07 + - - -0.2421394558 + - 1.2061928895 + - -2.4661e-06 + - - -1.035781738 + - 2.45951e-05 + - -1.2827e-06 + - - -0.2421590181 + - -1.2061571717 + - -2.4901e-06 + - - 1.1327645128 + - -1.191215233 + - 1.472e-07 + - - -2.414980598 + - -5.274e-06 + - 1.1267e-06 + - - 2.9529864833 + - -2.86787e-05 + - 4.5687e-06 + - - 1.6613139487 + - 2.1426553409 + - 3.295e-07 + - - -0.7650393318 + - 2.1590061975 + - -4.2254e-06 + - - -0.765095147 + - -2.1589498335 + - -4.0032e-06 + - - 1.6612531982 + - -2.1426995897 + - 4.673e-07 + - - -2.9740007763 + - 0.928800345 + - 8.7483e-06 + - - -2.973906966 + - -0.9288684456 + - 8.0546e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index 98a9e49f97..fa003b34c4 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.756787720352904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.321790689 + - -0.7403670112 + - 0.0 + - - 0.3156013818 + - -1.0576e-06 + - -1.1301059914 + - - -0.3217854421 + - 0.7403699361 + - 0.0 + - - 0.3156013818 + - -1.0576e-06 + - 1.1301059914 + - - -1.1512954953 + - -1.4247766976 + - 0.0 + - - 1.4010259334 + - -6.4155e-06 + - -1.2142902183 + - - -0.2126143537 + - 1.207e-06 + - -2.0767475174 + - - -1.1512874191 + - 1.4247825973 + - 0.0 + - - 1.4010259334 + - -6.4155e-06 + - 1.2142902183 + - - -0.2126143537 + - 1.207e-06 + - 2.0767475174 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index 6f6c787b43..c2f48a833d 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - Br - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.32814586007484 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6987890704 + - - 0.0 + - 0.0 + - -1.4386833802 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index 64993892c7..49767ae3af 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - Br - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.19740059782401 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3591768568 + - - 0.0 + - 0.0 + - -1.3967988874 + isotopes: + - 79 + - 19 + symbols: + - Br + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index 0533245ceb..237be6d88d 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - Br - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.222906886070618 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3180368148 + - - 0.0 + - 0.0 + - -1.3914110649 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index 3913201da1..965f693412 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -84,6 +84,45 @@ calculated_data: - F - Br - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -104.48366130908113 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.9273140949 + - -0.3741658107 + - 0.0 + - - 1.5002924047 + - 0.1620031859 + - -1.0856555762 + - - 1.5002924047 + - 0.1620031859 + - 1.0856555762 + - - -0.9608688649 + - 0.0223385446 + - 0.0 + - - 1.0612313775 + - -1.4529147368 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index fa67197752..983dd8da4a 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -84,6 +84,45 @@ calculated_data: - Cl - Cl - Br + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.4271164992605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4112552846 + - 8.84342e-05 + - 0.0005629583 + - - -1.0009492858 + - -0.067324498 + - -1.6605337487 + - - -0.9956221934 + - 1.4737937599 + - 0.7735589679 + - - -0.995882899 + - -1.406205392 + - 0.8902408582 + - - 1.5239787468 + - -0.0001433255 + - -0.0016828876 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index ecc2947611..37cd3709a0 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -84,6 +84,45 @@ calculated_data: - F - F - Br + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -160.59453122972766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.8058968649 + - 0.0001145012 + - -2.61667e-05 + - - -1.2662564148 + - -0.41094598 + - -1.1745231531 + - - -1.2653578023 + - -0.8123392578 + - 0.9429624859 + - - -1.2674828772 + - 1.2222875969 + - 0.2318111839 + - - 1.1150644297 + - 0.0002369074 + - -5.99328e-05 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index 17763ff043..12e3e3b983 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.11363365144585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9937135178 + - 0.2478566529 + - 0.8275257243 + - - -1.5124093417 + - -0.179473901 + - -0.5535676511 + - - -0.1472642722 + - -0.8533345434 + - -0.510114964 + - - 0.9564013105 + - 0.1158883894 + - -0.1213387571 + - - 2.0068188492 + - -0.4352172462 + - 0.5459711165 + - - 0.9218260236 + - 1.2960917797 + - -0.4041909014 + - - -1.3051366911 + - 0.9681583848 + - 1.2714052748 + - - -2.9759597479 + - 0.7181036087 + - 0.7749974405 + - - -2.0709343969 + - -0.6101695777 + - 1.5001376355 + - - -1.4444557175 + - 0.6917563369 + - -1.2061600407 + - - -2.2311236344 + - -0.8678817917 + - -1.0035029755 + - - -0.1588817427 + - -1.7061207882 + - 0.1749981404 + - - 0.1164237382 + - -1.2423230769 + - -1.497985609 + - - 2.0390144846 + - -1.4113161084 + - 0.7710976516 + - - 2.7906285023 + - 0.1519599112 + - 0.7717157651 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index a0894a920e..a4f3c159a0 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -178,6 +178,35 @@ calculated_data: - C - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.53305309440051 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.1e-09 + - 1.25e-08 + - 1.66e-08 + - - 2.3e-09 + - -4.7e-09 + - -1.1582300814 + - - 2.3e-09 + - -4.7e-09 + - 1.1582300689 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 5670c5c96f..5a03bd5444 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -178,6 +178,35 @@ calculated_data: - S - C - S + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.069463513245328 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 5.9445e-06 + - 1.5476613602 + - - 0.0 + - -3.17041e-05 + - 1.53e-08 + - - 0.0 + - 5.9445e-06 + - -1.5476613659 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index b03112ea62..5b4812db53 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -147,6 +147,30 @@ calculated_data: symbols: - C - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.357871295923513 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6423634499 + - - 0.0 + - 0.0 + - -0.4817725874 + isotopes: + - 12 + - 16 + symbols: + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 040704536c..0a26a596db 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -271,6 +271,50 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -144.6266151316711 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0861243444 + - -0.0 + - 0.6770381307 + - - 0.0 + - 0.0 + - -0.0987138822 + - - 0.0 + - 0.0 + - -1.2998864747 + - - -1.0861243444 + - 0.0 + - 0.6770381307 + - - 1.8449700177 + - -0.0 + - 0.0793874797 + - - -1.8449700177 + - 0.0 + - 0.0793874797 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index bb38c39964..8ba130ecf7 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -178,6 +178,35 @@ calculated_data: - O - C - S + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.06713414855065 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.2e-09 + - -0.0 + - -1.6767710781 + - - -1.21e-08 + - 0.0 + - -0.5256910937 + - - 1.9e-09 + - -0.0 + - 1.0355196992 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index f3b67e92c7..304d3ada42 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -147,6 +147,30 @@ calculated_data: symbols: - Cl - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.791759796641005 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5625068998 + - - 0.0 + - 0.0 + - -1.062513033 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 0586c2ad9f..3e043ecaab 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -148,6 +148,30 @@ calculated_data: symbols: - Cl - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.197016652363878 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5009964166 + - - 0.0 + - 0.0 + - -1.0646173853 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 51a1911157..688c933e63 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -178,6 +178,35 @@ calculated_data: - Cl - O - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.659617851412044 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3951423549 + - -0.1803209562 + - -0.0 + - - -2.7569e-06 + - 0.7663659347 + - 0.0 + - - -1.3951410576 + - -0.1803218366 + - -0.0 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index a275de6067..eacab7751b 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -209,6 +209,40 @@ calculated_data: - C - Cl - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.54447568838895 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.84e-08 + - -2.1539e-05 + - 1.810776306 + - - 3.51e-08 + - 8.99501e-05 + - 0.6150374698 + - - -6.0e-10 + - -1.63182e-05 + - -1.0251918357 + - - 2.1e-07 + - -0.000133056 + - 2.873378553 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index 735f4f901d..e10e1ebfb5 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.936650467042558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2669006253 + - -0.0038383288 + - 7.419e-05 + - - 1.573562538 + - 1.1978334317 + - 3.51533e-05 + - - 0.1866589347 + - 1.2079695045 + - -4.17278e-05 + - - -0.4946128627 + - 0.002171653 + - -7.76911e-05 + - - 0.1814234268 + - -1.2065666692 + - -4.23891e-05 + - - 1.5683472612 + - -1.2024901055 + - 3.4244e-05 + - - -2.2336566342 + - 0.0058510526 + - -0.0001623066 + - - 3.3489307436 + - -0.006196106 + - 0.0001367026 + - - 2.112436954 + - 2.1363275155 + - 6.60042e-05 + - - -0.3654623457 + - 2.137074158 + - -7.0911e-05 + - - -0.3747100393 + - -2.1332727703 + - -7.20809e-05 + - - 2.1031181255 + - -2.1433308164 + - 6.41121e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index 67ce3c1b83..d02b946e3b 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -150,6 +150,35 @@ calculated_data: - Cl - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.259011136538266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.383797505 + - -0.0913668812 + - 0.0 + - - -0.9619109497 + - 0.5339200506 + - 0.0 + - - -1.7441114895 + - -0.3636641825 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 8e0885eb86..ab14137f96 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.371023285608658 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5989357305 + - -0.3555487299 + - 3.0749e-06 + - - 0.476967216 + - 0.6574545657 + - 3.6316e-06 + - - -1.124274341 + - -0.1512223899 + - 6.17e-08 + - - 2.5602934963 + - 0.1619588283 + - -0.0005082343 + - - 1.547993769 + - -0.99051023 + - 0.8835827705 + - - 1.5473966879 + - -0.991116683 + - -0.8831056317 + - - 0.5007820583 + - 1.2895209316 + - 0.8839593611 + - - 0.500780106 + - 1.2894927668 + - -0.8839695529 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index 47df58a381..6d481e9625 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -240,6 +240,45 @@ calculated_data: - Cl - Cl - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.02686206986681 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0009967444 + - -0.0007626769 + - 0.4591860058 + - - 1.6550027375 + - -0.2748871268 + - -0.0843696941 + - - -1.0660416827 + - -1.294620671 + - -0.0842116534 + - - -0.5893752475 + - 1.5697645939 + - -0.0841589729 + - - 0.0010608094 + - 0.0002105283 + - 1.5414694116 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index c98e9002c4..de65510d8b 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -179,6 +179,35 @@ calculated_data: - Cl - C - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.274871698421876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0226118528 + - -0.0557939804 + - 0.0 + - - -0.7031634413 + - 0.4475381588 + - -0.0 + - - -1.6456776062 + - -0.2170914108 + - 0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index fba015196f..e28973e2f6 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -240,6 +240,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.77976712866144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1241490746 + - 6.7817e-06 + - 8.7665e-06 + - - 0.6561684063 + - 1.21789e-05 + - -5.7004e-06 + - - -1.4699512192 + - -0.5046244564 + - -0.8962757904 + - - -1.4697347224 + - -0.5242239512 + - 0.8849924949 + - - -1.470282517 + - 1.0286006757 + - 0.0113276027 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index fea93a5826..d1118dc433 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -210,6 +210,40 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.693581605545138 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.109495007 + - -0.0003405858 + - 0.0 + - - 0.5813231602 + - 2.75724e-05 + - 0.0 + - - -1.6127605182 + - 0.0007873919 + - 0.9508236886 + - - -1.6127605182 + - 0.0007873919 + - -0.9508236886 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index ec78c30a90..ee3ebf9a23 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -179,6 +179,35 @@ calculated_data: - C - Cl - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 77.14528807166512 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1716047243 + - 0.1763895521 + - 0.0 + - - -0.5033495052 + - -0.0109051502 + - -0.0 + - - 1.5273132434 + - -0.8729497594 + - -0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index 1143a497fe..134f41ea9f 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -209,6 +209,40 @@ calculated_data: - O - O - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.3746968074662 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6548696569 + - -0.3822611688 + - -0.0662281434 + - - 0.5477301484 + - 0.8123156565 + - 0.4252050014 + - - -0.5477439251 + - 0.8122986149 + - -0.4252108287 + - - -1.6548631738 + - -0.3822631943 + - 0.0662308856 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index a096eaad9c..1f944f5d4f 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -240,6 +240,45 @@ calculated_data: - F - F - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -174.77342441335185 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.3478290041 + - 1.8004e-05 + - 5.89408e-05 + - - 0.8087123246 + - 1.2131072538 + - 0.2766604093 + - - 0.8079797584 + - -0.3669141546 + - -1.1891409133 + - - 0.8086600375 + - -0.8463439021 + - 0.912077712 + - - -1.4067731241 + - 7.34825e-05 + - 0.0001924402 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index eec65dc71c..aa6ee5738f 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -179,6 +179,35 @@ calculated_data: - N - C - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.342481017787495 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.501e-07 + - 0.0 + - -1.2608765458 + - - 2.2657e-06 + - 0.0 + - -0.0386050228 + - - -8.679e-07 + - 0.0 + - 1.1322207447 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 33743425df..dc1240793e 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -209,6 +209,40 @@ calculated_data: - C - N - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.0409249772842213 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1127170941 + - 0.1090500711 + - 0.0 + - - -0.1819325784 + - 0.0089365603 + - 0.0 + - - -1.3319262376 + - -0.0221121623 + - -0.0 + - - 1.5133423813 + - -0.771234795 + - -0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index 8356984741..99f8714400 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -178,6 +178,35 @@ calculated_data: - F - C - N + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.312964279354257 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -5.36768e-05 + - 1.1130631403 + - - 0.0 + - 0.0001692779 + - -0.1524625273 + - - -0.0 + - -7.60823e-05 + - -1.3003990141 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index 377d696cff..1f2410baad 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -147,6 +147,30 @@ calculated_data: symbols: - C - N + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.661423817911228 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6291400142 + - - 0.0 + - 0.0 + - -0.5392628693 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 8eba34e707..72c3d7e6ae 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -178,6 +178,35 @@ calculated_data: - Cl - C - N + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.08980588170714 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -7.83782e-05 + - 0.975974104 + - - 0.0 + - 0.0005377261 + - -0.6574831465 + - - -0.0 + - -0.0002705609 + - -1.8066658412 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index 569d529f9e..f2262976b7 100644 --- a/input/reference_sets/main/Cyanogen.yml +++ b/input/reference_sets/main/Cyanogen.yml @@ -175,6 +175,40 @@ calculated_data: - C - C - N + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 79.00046869766022 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.759e-06 + - 3.2741e-06 + - 1.8418819609 + - - 7.0002e-06 + - -3.48339e-05 + - 0.6943622073 + - - 2.3517e-06 + - 6.47276e-05 + - -0.6943622233 + - - -3.2569e-06 + - -2.88972e-05 + - -1.8418819471 + isotopes: + - 14 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 92ae284f0f..504847d79c 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.001975791251473 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0762331565 + - -0.0 + - -0.1333245296 + - - -0.0 + - -1.0762331565 + - 0.1333245296 + - - -1.0762331565 + - -0.0 + - -0.1333245296 + - - -0.0 + - 1.0762331565 + - 0.1333245296 + - - 1.3843353528 + - -5.51967e-05 + - -1.1797746387 + - - 1.9665978745 + - 0.000158999 + - 0.4938512857 + - - 0.000158999 + - -1.9665978745 + - -0.4938512857 + - - -5.51967e-05 + - -1.3843353528 + - 1.1797746387 + - - -1.9665978745 + - -0.000158999 + - 0.4938512857 + - - -1.3843353528 + - 5.51967e-05 + - -1.1797746387 + - - 5.51967e-05 + - 1.3843353528 + - 1.1797746387 + - - -0.000158999 + - 1.9665978745 + - -0.4938512857 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 2bdfda5aa0..6975dd572b 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.18076404107526 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6981705862 + - -0.7814962729 + - -3.3385e-06 + - - -0.6982622433 + - 0.781436133 + - 3.3646e-06 + - - 0.8115119628 + - 0.6659521279 + - -4.8364e-06 + - - 0.8115297326 + - -0.6658939449 + - 3.6101e-06 + - - -1.1387476843 + - -1.238357029 + - -0.8872600421 + - - -1.1387652292 + - -1.2383731385 + - 0.8872361707 + - - -1.1388942837 + - 1.2382986264 + - -0.8872281562 + - - -1.1388717977 + - 1.2382805271 + - 0.8872556108 + - - 1.5977586021 + - 1.4090601879 + - -9.1522e-06 + - - 1.5978671973 + - -1.4088974323 + - 1.27701e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index 99d32cdc9c..f0c693c816 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.708578667842765 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.879746135 + - 0.10655818 + - 0.0985682034 + - - -0.5256714068 + - 0.001333664 + - -0.3966710851 + - - 0.4683894898 + - -1.0795285526 + - 0.1035049583 + - - 1.579331099 + - -0.0095617917 + - 0.027169024 + - - 0.4757892332 + - 1.070683146 + - 0.0728461465 + - - -2.4613596001 + - -0.6404751831 + - -0.2604270302 + - - -1.8909907574 + - 0.0399706548 + - 1.1101407886 + - - -0.5624884971 + - -0.0132382308 + - -1.4888041799 + - - 0.5815039501 + - -1.9937299894 + - -0.4791521188 + - - 0.2459871933 + - -1.3416825718 + - 1.1409782068 + - - 2.3308328273 + - -0.000815261 + - 0.8140409017 + - - 2.0829919151 + - -0.0246517419 + - -0.9396531547 + - - 0.2551180018 + - 1.3616469669 + - 1.1028245239 + - - 0.5895974206 + - 1.9695093023 + - -0.5310196229 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index e8334d33c8..741033e3f2 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.901311687591473 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1352473365 + - -1.4479699624 + - 0.2322582525 + - - -1.3224053644 + - -0.606808723 + - -0.2323105741 + - - -1.1867623018 + - 0.841111857 + - 0.2324143839 + - - 0.1352522638 + - 1.447969921 + - -0.2322570489 + - - 1.3224038644 + - 0.6068048574 + - 0.2323208029 + - - 1.1867608677 + - -0.8411083885 + - -0.2324260228 + - - -0.1398677049 + - -1.4995581804 + - 1.3272595924 + - - -0.2302694187 + - -2.4739612317 + - -0.130814167 + - - -1.3709108508 + - -0.6292193894 + - -1.3272386002 + - - -2.2580938181 + - -1.0370496415 + - 0.1320013241 + - - -2.0269930419 + - 1.4370882474 + - -0.1314715674 + - - -1.2297167502 + - 0.8712022702 + - 1.3273524258 + - - 0.2302710731 + - 2.4739603308 + - 0.1308187159 + - - 0.1398862236 + - 1.4995606108 + - -1.3272581716 + - - 2.2580988061 + - 1.0370508897 + - -0.1319679875 + - - 1.3708894612 + - 0.629197929 + - 1.3272501546 + - - 2.0269979063 + - -1.4370908938 + - 0.1314349891 + - - 1.2296961553 + - -0.871178311 + - -1.3273654697 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index 4cdff764dc..fe75442aa0 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -612,6 +612,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.13867774899009 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2713601435 + - -9.2236e-06 + - 0.365347024 + - - -1.1462871561 + - -9.0399e-06 + - -0.0737262035 + - - -0.388061981 + - 1.2775301338 + - -0.3624214215 + - - 1.0001561921 + - 1.256558709 + - 0.2879686309 + - - 1.773797401 + - 2.74637e-05 + - -0.0989287726 + - - 1.0002090969 + - -1.2565459512 + - 0.2879332168 + - - -0.388039193 + - -1.2775490529 + - -0.3623845866 + - - -0.2717590445 + - 1.3519925022 + - -1.4500190342 + - - -0.9902095456 + - 2.1207039115 + - -0.0273864394 + - - 0.8860908421 + - 1.2886658214 + - 1.3762481452 + - - 1.5531551594 + - 2.1534190052 + - 0.0037658493 + - - 1.9513867594 + - 5.08034e-05 + - -1.1803418303 + - - 2.7541283853 + - 3.21969e-05 + - 0.3817107075 + - - 0.886199927 + - -1.2887219913 + - 1.376215976 + - - 1.5532172226 + - -2.1533750498 + - 0.0036499899 + - - -0.2718048395 + - -1.3520605542 + - -1.4499864904 + - - -0.9901698776 + - -2.1207064311 + - -0.0272782466 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index 12a00c086d..dfb4599794 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -426,6 +426,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.45807393811472 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0056528232 + - -1.2119186348 + - -1.0369e-06 + - - -1.1719372186 + - -0.2849973804 + - 1.7118e-06 + - - -0.7385384914 + - 0.9818650063 + - -4.361e-07 + - - 0.7294110953 + - 0.9887378738 + - -4.717e-07 + - - 1.174640615 + - -0.2740260804 + - 1.9289e-06 + - - 0.0087627381 + - -1.8687114047 + - -0.8765629562 + - - 0.0087623363 + - -1.8687272824 + - 0.8765484916 + - - -2.2004896209 + - -0.6141260448 + - 3.5003e-06 + - - -1.3585204139 + - 1.8671260126 + - -1.018e-06 + - - 1.3401531629 + - 1.8802287992 + - -1.6422e-06 + - - 2.2059588564 + - -0.5937547874 + - 3.449e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 2f39544d75..29caaa943c 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -612,6 +612,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.767539628345176 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.6035455732 + - -1.18442e-05 + - 0.7562420294 + - - -0.8754119072 + - 0.0004877813 + - -0.515218353 + - - 0.0837426556 + - 1.1886858731 + - -0.5389331895 + - - 1.2367184085 + - 0.773224835 + - 0.3911398664 + - - 1.2353441168 + - -0.7743583999 + - 0.3916164754 + - - 0.0832355104 + - -1.1880801829 + - -0.5401290823 + - - -2.2012742184 + - 0.8150796837 + - 0.8227649644 + - - -2.2014575708 + - -0.8150352672 + - 0.8220138364 + - - -1.5390146432 + - 0.0010855739 + - -1.3893948494 + - - 0.4440260284 + - 1.3317901289 + - -1.5607825561 + - - -0.3986356363 + - 2.1182650335 + - -0.2298939586 + - - 1.0621132916 + - 1.1488282497 + - 1.398214999 + - - 2.1880948488 + - 1.1846846205 + - 0.0531189214 + - - 2.1865957306 + - -1.1879003914 + - 0.0558027624 + - - 1.0578598795 + - -1.1489073727 + - 1.3985813721 + - - 0.4444183829 + - -1.3295237365 + - -1.5619047592 + - - -0.3996797853 + - -2.1180430526 + - -0.2330692396 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 371b0ff81b..cf32fc350e 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.409584876576172 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8820197737 + - -0.9485926583 + - 0.0579161449 + - - -0.6593957067 + - -1.1103570506 + - 0.0852304432 + - - -1.2285474451 + - 0.2845463065 + - -0.2183270826 + - - -0.1391732097 + - 1.2376223035 + - 0.2708854264 + - - 1.142526607 + - 0.547818178 + - -0.1963285024 + - - 1.3467927126 + - -1.5726267401 + - -0.7053763911 + - - 1.3114205939 + - -1.2508712548 + - 1.0142067382 + - - -0.9855629252 + - -1.4379698434 + - 1.0739099315 + - - -1.0102676721 + - -1.8585406033 + - -0.6254566026 + - - -2.1981596848 + - 0.4565005543 + - 0.2497546039 + - - -1.3593825389 + - 0.4118508614 + - -1.2967980431 + - - -0.246772474 + - 2.2525877184 + - -0.1134280121 + - - -0.1573357218 + - 1.2920347175 + - 1.3640405365 + - - 2.0375845527 + - 0.9115485659 + - 0.3090081994 + - - 1.2771030431 + - 0.7292635501 + - -1.2661195381 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index ec6da2c65b..5a2db8aa6e 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.484692551962539 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.12557103 + - 0.0001402397 + - -0.0330759052 + - - -0.3497439012 + - 0.0008045971 + - -0.3844611347 + - - 0.4334450047 + - 1.193428471 + - 0.1579674185 + - - 1.901295048 + - 0.776625625 + - -0.0197142365 + - - 1.9021374939 + - -0.7762002683 + - -0.0147407328 + - - 0.432999632 + - -1.194320593 + - 0.1535235712 + - - -2.0049513027 + - -0.0027063688 + - 1.3033474005 + - - -0.2994548803 + - 0.0031754339 + - -1.4780474994 + - - 0.179396022 + - 2.1273770951 + - -0.3420695182 + - - 0.193398611 + - 1.313220377 + - 1.2186085268 + - - 2.28661105 + - 1.1511187447 + - -0.9690851466 + - - 2.5360749139 + - 1.1913756752 + - 0.7626661692 + - - 2.2976764228 + - -1.1568375463 + - -0.9573424826 + - - 2.5296551786 + - -1.1844339966 + - 0.7768912447 + - - 0.1815722275 + - -2.1252407016 + - -0.3534126687 + - - 0.1883585738 + - -1.3213195386 + - 1.2122091427 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index 06cc28516b..86c109f61f 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.926546032360942 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.91334e-05 + - -1.2173591412 + - -0.1456044853 + - - -1.2263194897 + - -0.319449367 + - 0.1105200479 + - - -0.6630560217 + - 1.0699167779 + - -0.0496425874 + - - 0.6631263168 + - 1.0698855148 + - -0.0496224804 + - - 1.2262987013 + - -0.3195258966 + - 0.1105129177 + - - -4.50785e-05 + - -1.5312111085 + - -1.1909461234 + - - -7.10679e-05 + - -2.1187912923 + - 0.4661147276 + - - -1.6241100208 + - -0.4518446633 + - 1.1225092987 + - - -2.0473580783 + - -0.5282858435 + - -0.5774742565 + - - -1.2830384078 + - 1.9548883328 + - -0.1110951198 + - - 1.2831489555 + - 1.9548276279 + - -0.1110622698 + - - 2.0472978236 + - -0.5284167944 + - -0.5775119624 + - - 1.624113634 + - -0.451973586 + - 1.1224852306 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index a326a12f13..4a560cd831 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -272,6 +272,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 129.04467270620404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8293530119 + - 0.1681599011 + - 0.0 + - - -0.7668426536 + - 0.3405508882 + - 0.0 + - - -0.2705735748 + - -0.8287940445 + - 0.0 + - - 1.3655351625 + - 0.3918422239 + - 0.9169660472 + - - 1.3655351625 + - 0.3918422239 + - -0.9169660472 + - - -1.4826892761 + - 1.1368125897 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 83867bfb94..33b3126230 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -272,6 +272,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 118.69396375125098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4172985772 + - 0.0128343806 + - 0.6534821931 + - - -0.4172985772 + - 0.0128343806 + - -0.6534821931 + - - 0.8725740687 + - -0.1369768274 + - 0.0 + - - -0.9801239134 + - 0.0692280809 + - 1.5674969961 + - - -0.9801239134 + - 0.0692280809 + - -1.5674969961 + - - 1.7323899481 + - 0.5293891997 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index c8e78c38f9..152b80e808 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.80492380363656 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.820890845 + - -0.2786829942 + - 0.0 + - - -0.1691201793 + - 0.8501573647 + - 0.0 + - - -0.6518152667 + - -0.5715288667 + - 0.0 + - - 1.3745783236 + - -0.4665012874 + - 0.9091177999 + - - 1.3745783236 + - -0.4665012874 + - -0.9091177999 + - - -0.2831171063 + - 1.4236076891 + - 0.9091189879 + - - -0.2831171063 + - 1.4236076891 + - -0.9091189879 + - - -1.0913273263 + - -0.9569431431 + - 0.9091445045 + - - -1.0913273263 + - -0.9569431431 + - -0.9091445045 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 8609faaa95..5fbdb36ea8 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.339089841723464 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2330813871 + - 0.237850171 + - 0.0 + - - -1.1464128506 + - -0.134744918 + - 0.0 + - - 0.221375945 + - -0.58698108 + - 0.0 + - - 1.2509280777 + - 0.2289830267 + - 0.7462294367 + - - 1.2509280777 + - 0.2289830267 + - -0.7462294367 + - - 0.3338844867 + - -1.6618635164 + - 0.0 + - - 2.0215513721 + - -0.3237055215 + - 1.2630423016 + - - 0.8968335411 + - 1.1134429955 + - 1.2547957413 + - - 0.8968335411 + - 1.1134429955 + - -1.2547957413 + - - 2.0215513721 + - -0.3237055215 + - -1.2630423016 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index e5b87baa53..d1c983bf29 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -302,6 +302,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.4116295749818 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8608997604 + - -1.914e-07 + - 0.0 + - - -0.4993043309 + - 6.373e-07 + - -0.6427004073 + - - -0.4993043309 + - 6.373e-07 + - 0.6427004073 + - - 1.4541296868 + - 0.9116546689 + - 0.0 + - - 1.4541274106 + - -0.9116566624 + - 0.0 + - - -1.0410041206 + - -2.9078e-06 + - -1.5701401793 + - - -1.0410041206 + - -2.9078e-06 + - 1.5701401793 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index 1523ea286d..ebad197ea7 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -240,6 +240,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.30174505198433 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6599299834 + - 0.0 + - 0.3205712289 + - - 0.0 + - 0.0 + - -0.9277454063 + - - -0.6599299834 + - 1.71e-08 + - 0.3205712289 + - - 1.5922205213 + - 0.0 + - 0.8598084528 + - - -1.5922205213 + - -5.92e-08 + - 0.8598084528 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 8283d1cbeb..3c48471044 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -179,6 +179,35 @@ calculated_data: - N - N - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.17001757520069 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6544250474 + - -0.0547114044 + - -0.0 + - - -0.4925987751 + - 0.1527381801 + - -0.0 + - - -1.1327839066 + - -0.6861874293 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 3e3c37c51f..0709cfb44b 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -178,6 +178,35 @@ calculated_data: - N - N - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 246.04015611713567 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 8.3689e-06 + - 0.6475002525 + - - 0.0 + - -1.71166e-05 + - -0.4368836816 + - - -0.0 + - 6.12336e-05 + - -1.4743159965 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index 3272a256ca..ac65234df4 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - Br - Br + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.254052406549665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.1411707727 + - - 0.0 + - 0.0 + - -1.1411707727 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index e3b72cb1e9..af225f7611 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -73,6 +73,40 @@ calculated_data: - Br - Br - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.34532529803411 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7714373451 + - - -1.5924895028 + - 0.0 + - -0.2878873157 + - - 1.5924895028 + - -0.0 + - -0.2878873157 + - - 0.0 + - 0.0 + - 1.9404396789 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index 27176051b9..a8ed9a624b 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -147,6 +147,30 @@ calculated_data: symbols: - Cl - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.37369510583772764 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9954748386 + - - 0.0 + - 0.0 + - -0.9954748386 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 55fe38aa74..3839626428 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -209,6 +209,40 @@ calculated_data: - C - C - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.2645092930551 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2379548704 + - 0.0001556784 + - 5.0856e-06 + - - 0.5976744902 + - 6.45088e-05 + - 5.167e-06 + - - -0.5977078696 + - -6.3367e-06 + - 5.4446e-06 + - - -2.2379883037 + - -9.77473e-05 + - 5.877e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index 500ee6fa00..48a4787c1a 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -240,6 +240,45 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.58103416897154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.766396928 + - - -1.4695066883 + - 0.0 + - -0.2162092437 + - - 1.4695066883 + - -3.36e-08 + - -0.2162092437 + - - 0.0 + - -0.8945559462 + - 1.3763650679 + - - 1.015e-07 + - 0.8945559462 + - 1.3763650679 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index c420648c3c..641d2e6096 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -210,6 +210,40 @@ calculated_data: - Cl - Cl - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.352612070405762 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0709973998 + - -0.6794235843 + - 0.0 + - - -0.0069069098 + - 0.1705955374 + - -1.4621202483 + - - -0.0069069098 + - 0.1705955374 + - 1.4621202483 + - - -0.1911494427 + - -1.7237070638 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 438c7409f9..f23dc44a0b 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -179,6 +179,35 @@ calculated_data: - C - Cl - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.45134044197424 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.8433210838 + - - -1.3928528223 + - 0.0 + - -0.1488214659 + - - 1.3928528223 + - -0.0 + - -0.1488214659 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index 14257780ce..d55b91afea 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.95343437981796 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.676924901 + - 0.0963194515 + - -0.0406153203 + - - 1.3493124668 + - 0.7907014208 + - 0.2147181813 + - - 4.031e-07 + - -0.2329617996 + - -0.4167743995 + - - -4.8145e-06 + - -1.4763852263 + - 0.4003889909 + - - -1.3493118116 + - 0.7907092385 + - 0.2147075806 + - - -2.6769222059 + - 0.096318586 + - -0.0406111335 + - - 2.8585327196 + - -0.0267880821 + - -1.1092294193 + - - 2.6789032354 + - -0.8893715229 + - 0.4233404672 + - - 3.4971733406 + - 0.6775215844 + - 0.3798261063 + - - 1.1688360821 + - 0.9275257738 + - 1.2830457146 + - - 1.2868003825 + - 1.7581931569 + - -0.2889318351 + - - -1.2868019203 + - 1.7581913497 + - -0.2889610194 + - - -1.1688339994 + - 0.9275543442 + - 1.2830321673 + - - -2.6788981257 + - -0.8893601468 + - 0.4233704232 + - - -3.4971732094 + - 0.6775298292 + - 0.3798125598 + - - -2.8585265408 + - -0.0268178632 + - -1.109222548 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index d42e686e13..7c97c61db7 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -612,6 +612,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.652787567198562 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.53277e-05 + - 1.304226458 + - -0.3766504417 + - - 2.64029e-05 + - 0.0030138502 + - 0.2333303346 + - - -1.2042441895 + - -0.6660000819 + - -0.2466253104 + - - -2.4621532941 + - -0.0323869126 + - 0.3140535954 + - - 1.2043251339 + - -0.6657777119 + - -0.2468588047 + - - 2.4621940775 + - -0.0323891111 + - 0.314158219 + - - -0.0004282695 + - 1.9038513325 + - 0.3755974383 + - - -1.1291227742 + - -1.7048552457 + - 0.0816602404 + - - -1.2278395897 + - -0.6620429665 + - -1.3460619701 + - - -3.3440486964 + - -0.5855109565 + - -0.010656484 + - - -2.5615379181 + - 0.995729754 + - -0.0314249857 + - - -2.4350967681 + - -0.0333777834 + - 1.4046713695 + - - 1.1292209134 + - -1.7047976917 + - 0.0809086699 + - - 1.2279377372 + - -0.6612829945 + - -1.346290233 + - - 3.3441707855 + - -0.5849058322 + - -0.0113668525 + - - 2.5611626027 + - 0.9961142151 + - -0.0302912259 + - - 2.4354294123 + - -0.0345075415 + - 1.4047790297 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index a06f33b84a..c9d4c1511e 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -147,6 +147,30 @@ calculated_data: symbols: - F - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.234801861677304 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6907653516 + - - 0.0 + - 0.0 + - -0.6907653516 + isotopes: + - 19 + - 19 + symbols: + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index b9d3924c07..6496369b52 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -240,6 +240,45 @@ calculated_data: - F - Cl - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -122.17111253263322 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.335659365 + - - 0.0 + - 1.0772616664 + - -1.119649005 + - - 1.28e-08 + - -1.0772616664 + - -1.119649005 + - - -1.4554520038 + - 0.0 + - 0.6519891218 + - - 1.4554520038 + - -1.945e-07 + - 0.6519891218 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 26a2e3782f..4c4cdbb525 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -209,6 +209,40 @@ calculated_data: - O - O - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.939076189217725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.426419033 + - -0.1203950989 + - 0.4739942936 + - - 0.5067233949 + - 0.3812737185 + - -0.5332450467 + - - -0.5067233949 + - -0.3812737185 + - -0.5332450467 + - - -1.426419033 + - 0.1203950989 + - 0.4739942936 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index aecba4d90e..662b8b9f5e 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -179,6 +179,35 @@ calculated_data: - C - F - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.68827529395269 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5968279656 + - - -1.0285890256 + - -0.0 + - -0.1989426552 + - - 1.0285890256 + - 0.0 + - -0.1989426552 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 8077b867d6..311c2c4491 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -209,6 +209,40 @@ calculated_data: - F - F - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -147.125796436109 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1433121103 + - - 1.0618742048 + - 0.0 + - -0.6312220674 + - - -1.0618742048 + - -0.0 + - -0.6312220674 + - - 0.0 + - 0.0 + - 1.312767187 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 3773b3cb0b..60794313ba 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.95021709774774 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1875979904 + - 0.1742545433 + - -0.0553689358 + - - 0.993455361 + - 0.1854717342 + - 0.0209708183 + - - 0.1143041581 + - 1.4134419276 + - 0.1922155627 + - - -1.2798499241 + - 1.055190154 + - -0.2943741321 + - - -1.56212001 + - -0.3671451891 + - 0.1897342906 + - - -0.015697507 + - -1.2876880263 + - -0.0430631609 + - - 0.1098914436 + - 1.6483166994 + - 1.2615414103 + - - 0.5744180875 + - 2.2494962771 + - -0.3311473517 + - - -2.0370909077 + - 1.748754135 + - 0.0714284901 + - - -1.3036555748 + - 1.0737381289 + - -1.3856648407 + - - -2.3523525863 + - -0.8500428014 + - -0.3806516489 + - - -1.8355717835 + - -0.3830421248 + - 1.2451767643 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index c1cd6845f7..ced9d9ecfc 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.943232429658615 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3500143355 + - -0.2784611518 + - 0.020357488 + - - 1.1651920817 + - -0.0832727152 + - 0.0108429246 + - - 0.1398710659 + - -1.1957207104 + - -0.1906093656 + - - -1.4857615368 + - -0.4949230252 + - 0.164990769 + - - -0.9243722001 + - 1.1723234954 + - -0.3061176164 + - - 0.5086711072 + - 1.2746263875 + - 0.1911138969 + - - 0.214351044 + - -1.5473692552 + - -1.222320127 + - - 0.3659005826 + - -2.0287412538 + - 0.4713893788 + - - -0.9798331708 + - 1.2904279494 + - -1.3890708916 + - - -1.5896199606 + - 1.8986988174 + - 0.1542866793 + - - 0.5224932795 + - 1.4888666403 + - 1.2635463293 + - - 1.1026058027 + - 2.0368359741 + - -0.3119226137 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 8846311833..1e035f513d 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -147,6 +147,30 @@ calculated_data: symbols: - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.3322563608529926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3708992199 + - - 0.0 + - 0.0 + - -0.3708992199 + isotopes: + - 1 + - 1 + symbols: + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index daed9a8182..57500596f9 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.9576134852223 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7818362366 + - -0.5687302191 + - 0.2363641812 + - - -0.9657865675 + - 0.1674116424 + - -0.6574268092 + - - 4.79e-07 + - 0.9335948763 + - -4.53104e-05 + - - 0.9658348554 + - 0.1675366267 + - 0.6574096957 + - - 1.7818018051 + - -0.5687920415 + - -0.2363062969 + - - -2.5299183165 + - -1.0818516296 + - -0.3631536195 + - - -2.2837164839 + - 0.1002278455 + - 0.94434008 + - - -1.2003338037 + - -1.3019434514 + - 0.7995065358 + - - -0.4584203796 + - 1.5557411866 + - 0.7755898571 + - - 0.4584012721 + - 1.5556767994 + - -0.7757433017 + - - 1.2003140578 + - -1.302393054 + - -0.7989581894 + - - 2.2832961273 + - 0.09998481 + - -0.9447277429 + - - 2.5301949379 + - -1.0814643535 + - 0.3632078449 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 999b8d6282..4e83f64b64 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.243818731822673 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8099063081 + - -0.8001102932 + - 0.3786730581 + - - 0.8942179729 + - 0.4978652307 + - -0.4870390499 + - - -0.8942042762 + - 0.4978367747 + - 0.4870555403 + - - -1.8099279703 + - -0.8000706228 + - -0.3787037602 + - - 2.7960853789 + - -0.8440756858 + - -0.0847176968 + - - 1.3217154562 + - -1.7656145326 + - 0.2634823562 + - - 1.9153626065 + - -0.5554485538 + - 1.4329024418 + - - -1.9157127648 + - -0.5552117011 + - -1.4328536343 + - - -1.3215652265 + - -1.7655246859 + - -0.2638421324 + - - -2.7959746232 + - -0.8442714303 + - 0.0849490311 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index c996bcefce..514abd1b2b 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.63942495071133 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5651062303 + - 1.6842064065 + - -0.2301547413 + - - 0.0189876108 + - 0.4973698013 + - 0.3721554997 + - - 0.7398418282 + - -0.7914527543 + - -0.3290352516 + - - 2.1211631315 + - -0.9247368645 + - 0.0268394111 + - - -1.382678994 + - 0.2565464122 + - -0.3805728355 + - - -2.1345408921 + - -0.8732673224 + - 0.0829699156 + - - 2.440806417 + - -1.892923335 + - -0.3475011638 + - - 2.7099422149 + - -0.1336876089 + - -0.4358591003 + - - 2.2529309452 + - -0.8958523848 + - 1.1117351385 + - - -2.1119898308 + - -0.9381807345 + - 1.1732888252 + - - -3.1564535563 + - -0.7134371432 + - -0.2480580746 + - - -1.7369239142 + - -1.7902110087 + - -0.3488469527 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index f6d30aa30a..1ca18fb988 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.4867814243343 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1636949313 + - -0.1962906569 + - 3.91e-08 + - - 3.99e-08 + - 0.5936802662 + - 1.6368e-06 + - - -1.1636950085 + - -0.1962906204 + - 2.629e-07 + - - 1.2120680132 + - -0.8365014747 + - 0.8896824342 + - - 2.0188269174 + - 0.4764077622 + - -0.00027233 + - - 1.2118089384 + - -0.8368834293 + - -0.8894208135 + - - -1.2118516184 + - -0.8368358816 + - 0.889453183 + - - -1.2120250037 + - -0.8365490891 + - -0.8896500952 + - - -2.0188271034 + - 0.4764076467 + - 0.0001927156 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index a0ab32e6f5..2f06a46524 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -160.67382542462286 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9148734024 + - -1.1496382038 + - -0.0352610178 + - - -0.923607018 + - -0.4345190701 + - -0.8026464723 + - - 5.1467e-06 + - 0.558328096 + - -1.35e-07 + - - -0.7643376411 + - 1.2366725496 + - 0.9835542532 + - - 0.7643673498 + - 1.2366479139 + - -0.9835566005 + - - 0.9235803286 + - -0.4345368102 + - 0.8026395958 + - - 1.9148606894 + - -1.1496547974 + - 0.0352680098 + - - -2.4324669094 + - -1.7775547791 + - -0.7530249204 + - - -2.6014901707 + - -0.4465549612 + - 0.4288294855 + - - -1.4310249924 + - -1.7616729038 + - 0.7250568528 + - - 2.6014790738 + - -0.4465675928 + - -0.4288135086 + - - 2.4324477266 + - -1.7775655313 + - 0.7530412095 + - - 1.4310250481 + - -1.7616924268 + - -0.7250551196 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index 7c15866237..f640740442 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.678367557862385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3660778067 + - -0.5119451874 + - -3.9658e-06 + - - -2.62e-08 + - 0.6609818063 + - -2.9584e-06 + - - -1.366077807 + - -0.5119451344 + - -5.295e-06 + - - 1.3428488808 + - -1.1398780928 + - 0.8904118628 + - - 2.2903487852 + - 0.0629191807 + - 0.0005264683 + - - 1.343465564 + - -1.1392242394 + - -0.8908950008 + - - -1.3436023832 + - -1.1390683257 + - -0.8910099393 + - - -2.2903490074 + - 0.0629183452 + - 0.0007728523 + - - -1.3427114181 + - -1.1400338373 + - 0.8902966562 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index c26af7f069..e69b115ad4 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.23530406347531 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3383507093 + - -0.7958266642 + - 0.1816632512 + - - -1.03867e-05 + - 0.2327308245 + - -0.4416745594 + - - -9.99021e-05 + - 1.4641494531 + - 0.3857038442 + - - 1.3384511443 + - -0.7956723323 + - 0.1816663997 + - - -2.2669847425 + - -0.2784941667 + - -0.0503422763 + - - -1.3234651175 + - -1.7681811941 + - -0.3103381836 + - - -1.2305960781 + - -0.8975389726 + - 1.2612612186 + - - 1.2307795905 + - -0.8972604014 + - 1.2612852168 + - - 1.3235812116 + - -1.7680911743 + - -0.3102121528 + - - 2.2670479303 + - -0.2783289286 + - -0.0504695313 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 4bc435c3f8..9b39a82dee 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.046912910724096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2054489793 + - -0.2235950197 + - 0.0201454164 + - - 3.281e-07 + - 0.5681431876 + - -0.1489989036 + - - -1.2054481271 + - -0.2235957824 + - 0.0201454868 + - - 2.0838259516 + - 0.4175322375 + - -0.0503805868 + - - 1.2466443413 + - -0.7685012361 + - 0.9759437875 + - - 1.2681305871 + - -0.9618486271 + - -0.781935462 + - - 2.1819e-06 + - 1.3317636962 + - 0.5139882763 + - - -1.2682566314 + - -0.9616912937 + - -0.7820715383 + - - -1.2465395309 + - -0.7686841633 + - 0.9758445508 + - - -2.0838143095 + - 0.417571886 + - -0.0501421218 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index 386ee63ddd..eda6ff6e9c 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -141,6 +141,40 @@ calculated_data: - N - N - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.02745505849815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.188800708 + - -0.0 + - 0.521315077 + - - 0.9280024131 + - 0.0 + - -0.595789251 + - - -0.9280024131 + - -0.0 + - -0.595789251 + - - -1.188800708 + - 0.0 + - 0.521315077 + isotopes: + - 16 + - 14 + - 14 + - 16 + symbols: + - O + - N + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index d3790a1c5d..a0151a3472 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -302,6 +302,55 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.865159325578168 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1205432142 + - -0.9777600035 + - 0.7354901815 + - - 1.216026252 + - 0.0160379703 + - 0.098909441 + - - 2.1271192852 + - 0.5450938659 + - -0.4357942377 + - - 0.0011139968 + - 0.8324072841 + - -0.0044519148 + - - -1.216081263 + - 0.0173334233 + - -0.0991896119 + - - -1.1256497965 + - -0.9765921434 + - -0.736142553 + - - -2.1230785652 + - 0.5476510275 + - 0.4411436735 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index 9c3152949b..6b7c711ca4 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -271,6 +271,50 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.3242860066552367 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3111740825 + - -1.0893570899 + - -0.0 + - - 0.8543266563 + - 0.0 + - -0.0 + - - 1.3111740825 + - 1.0893570899 + - 0.0 + - - -0.8543266563 + - -0.0 + - 0.0 + - - -1.3111740825 + - -1.0893570899 + - -0.0 + - - -1.3111740825 + - 1.0893570899 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index efa653b002..6e5be3c0bd 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -240,6 +240,45 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.723424926097074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5656198197 + - -1.2204777433 + - -2.1429e-06 + - - -0.6007714249 + - -0.0278407609 + - -1.2148e-06 + - - 0.9890287828 + - 0.7217848994 + - -7.4562e-06 + - - 1.7452514243 + - -0.1218548599 + - 5.938e-06 + - - -1.5193567927 + - 0.7351314819 + - 3.792e-06 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index 3b8f79eacb..e74792f92f 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -147,6 +147,30 @@ calculated_data: symbols: - N - N + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.4518246670556602 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5446940019 + - - 0.0 + - 0.0 + - -0.5446940019 + isotopes: + - 14 + - 14 + symbols: + - N + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index a437134064..ed78973757 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -178,6 +178,35 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.347255018210468 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6899187467 + - 0.1176649558 + - -0.0 + - - -0.805238397 + - -0.0158429583 + - 0.0 + - - 0.9225572025 + - -0.81457598 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index d0c3b23e51..6eeb3ea64e 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -179,6 +179,35 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.783506929826836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5937120431 + - 0.124625529 + - -0.0 + - - -0.7137116645 + - -0.0272738348 + - -0.0 + - - 0.959996971 + - -0.7788135532 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 0d6c646609..eefaa6b026 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -240,6 +240,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.7168045799993905 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7316947493 + - -3.76719e-05 + - 0.0 + - - -0.436962066 + - 0.738483113 + - 0.0 + - - -0.437040426 + - -0.7384405629 + - 0.0 + - - 1.3009257093 + - -5.72048e-05 + - -0.9268867433 + - - 1.3009257093 + - -5.72048e-05 + - 0.9268867433 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index e6552cee3c..7a6a9f595b 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -148,6 +148,30 @@ calculated_data: symbols: - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.3153035000886504 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5986720448 + - - 0.0 + - 0.0 + - -0.5986720448 + isotopes: + - 16 + - 16 + symbols: + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index 46b6ce0301..025b8d7438 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -240,6 +240,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.87630044068889 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1678793467 + - -0.1949182548 + - -0.0 + - - -0.0062331585 + - 0.4637712906 + - 0.0 + - - -1.0556006832 + - -0.2049202189 + - 0.0 + - - -0.9852643124 + - -1.2866648822 + - -0.0 + - - -1.9743010947 + - 0.3653619087 + - 0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index 1453ad9575..346e31cc0a 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -178,6 +178,35 @@ calculated_data: - S - S - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.05817528821373 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2715168169 + - -0.1650879843 + - -0.0 + - - -0.4979974096 + - 0.443557009 + - 0.0 + - - -1.5470388146 + - -0.5569380494 + - -0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 85e25d8200..5a8dc4c015 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -148,6 +148,30 @@ calculated_data: symbols: - S - S + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.21714119255132 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9416717 + - - 0.0 + - 0.0 + - -0.9416717 + isotopes: + - 32 + - 32 + symbols: + - S + - S LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index b3d1b47c6d..2ac8870abd 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.869098964628154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7618440583 + - 5.4601e-06 + - 1.83069e-05 + - - 0.7618440747 + - -5.2834e-06 + - -1.82809e-05 + - - -1.1581862486 + - 0.0430464464 + - -1.0151571635 + - - -1.1583525577 + - -0.9007932934 + - 0.4702216687 + - - -1.1582905781 + - 0.8577779929 + - 0.5447466565 + - - 1.1583535909 + - 0.9006674505 + - -0.4704621715 + - - 1.1582894709 + - -0.8579235826 + - -0.5445177651 + - - 1.1581862244 + - -0.0427760741 + - 1.0151686193 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index e09443bb05..3ecd9cb520 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.031757662367504 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1451992697 + - -0.2275699493 + - -3.06063e-05 + - - 0.6341940137 + - 0.4313700654 + - 1.17365e-05 + - - 0.3821934053 + - 1.7303095438 + - 4.72009e-05 + - - -0.6341888368 + - -0.4313684453 + - 1.16418e-05 + - - -0.3822024287 + - -1.7303109181 + - 4.67331e-05 + - - -2.1451944907 + - 0.227570592 + - -3.05543e-05 + - - 1.1446406484 + - 2.3850544612 + - 3.85562e-05 + - - -0.5854631484 + - 2.0322435692 + - 5.03985e-05 + - - 0.5854450817 + - -2.0322719244 + - 5.23892e-05 + - - -1.1446669428 + - -2.3850364907 + - 3.94169e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index 104369bf67..3791fd5e33 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.639438336319536 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6303627584 + - -0.3495059426 + - -0.0530136575 + - - 0.491049427 + - 0.6448235836 + - 0.0901761487 + - - -1.1568026718 + - -0.1004558951 + - -0.0793322892 + - - 1.5765216195 + - -0.8645382291 + - -1.0117470722 + - - 1.5899507226 + - -1.102955351 + - 0.7348132695 + - - 2.5944591056 + - 0.1584910047 + - 0.0163843731 + - - 0.5310358411 + - 1.3942071576 + - -0.7011065689 + - - 0.5458322766 + - 1.1784425267 + - 1.0381331419 + - - -1.0574299289 + - -0.9282586333 + - 0.9698645359 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 1b9d25330d..99a5508a00 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.45425194065519 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2170422938 + - -0.2223643704 + - -3.428e-06 + - - -0.0825430255 + - 0.5479599361 + - 6.7504e-06 + - - -1.1471792838 + - -0.3958085887 + - 9.4341e-06 + - - 1.2803929083 + - -0.8573065399 + - 0.8836887948 + - - 1.2801440173 + - -0.8576246248 + - -0.8834848482 + - - 2.0670421746 + - 0.4608810217 + - -0.0002463952 + - - -0.1384446799 + - 1.1919579398 + - 0.885302166 + - - -0.1384492347 + - 1.1919644837 + - -0.8852835214 + - - -1.9802465249 + - 0.0830230355 + - -7.16027e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 2c7c7e3790..b2e9d7b550 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -302,6 +302,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.199715615669504 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1939255731 + - -0.2066998786 + - 0.0 + - - 0.0379917071 + - 0.4405755619 + - 0.0 + - - -1.2017938808 + - -0.1135354252 + - 0.0 + - - 1.2461209067 + - -1.2891827496 + - 0.0 + - - 2.1198660308 + - 0.3469950634 + - 0.0 + - - -0.0262286082 + - 1.5211605506 + - 0.0 + - - -1.1169109641 + - -1.0739435619 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index 8453fe40b5..fdc1ce55de 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.923486106544715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.173781784 + - -0.2043258665 + - 6.71e-08 + - - -0.2193192207 + - 0.4849296756 + - 1.5e-06 + - - -1.2361989037 + - -0.3634420666 + - -6.958e-07 + - - 1.2572925992 + - -0.8454136801 + - 0.8838777719 + - - 1.2571737977 + - -0.8455793462 + - -0.8837678424 + - - 2.0058587512 + - 0.5171910435 + - -0.0001216478 + - - -0.1787564371 + - 1.1988542686 + - 0.8862996861 + - - -0.1787528612 + - 1.1988613923 + - -0.8862918043 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index de070a64d4..6eaccd5de6 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -280,6 +280,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.6043168043524063 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.135347961 + - -0.2169250637 + - 1.1462e-06 + - - -0.2012448674 + - 0.5512066472 + - 1.9149e-06 + - - -1.186098185 + - -0.3978120085 + - 1.4683e-06 + - - 1.2118085814 + - -0.8426975843 + - 0.8868491199 + - - 1.211716638 + - -0.8428467859 + - -0.8867490609 + - - 1.9498838875 + - 0.5063537696 + - -0.0001022695 + - - -0.2446201173 + - 1.1779783069 + - -0.9000561459 + - - -0.2446220707 + - 1.1780188609 + - 0.9000282434 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index 5515ba7b7f..56df0e2b05 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.511376743794303 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4911359155 + - -1.0261470872 + - -0.1161864264 + - - 1.7783607746 + - -0.1325839811 + - -0.0175214588 + - - 0.8470236135 + - 1.0097479862 + - 0.1162439965 + - - -0.4334808228 + - 0.7190310264 + - -0.3598497245 + - - -1.1115449949 + - -0.2624572936 + - 0.4196738312 + - - -2.4856722491 + - -0.4596085374 + - -0.1714941477 + - - 1.2360882359 + - 1.840270267 + - -0.4709374557 + - - 0.8328494548 + - 1.3088060083 + - 1.1714622131 + - - -0.5418080451 + - -1.1982190622 + - 0.4090563944 + - - -1.1739460726 + - 0.0834944896 + - 1.4595241183 + - - -3.0363470983 + - -1.2055300571 + - 0.4016181087 + - - -2.4088858361 + - -0.8028151746 + - -1.2027513994 + - - -3.0470583285 + - 0.4741858838 + - -0.157282526 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index ac67bbe3f7..d8adde9ac7 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.99842355053512 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0310259454 + - -0.5866250282 + - -2.1541e-05 + - - 1.3505002985 + - 0.5546344639 + - -1.41937e-05 + - - 0.0106180228 + - 0.7235587831 + - 5.8463e-05 + - - -0.7772640545 + - -0.4597072371 + - 4.38918e-05 + - - -2.229980025 + - -0.0491526477 + - -4.73939e-05 + - - 3.1097316557 + - -0.543640927 + - -0.0001067449 + - - 1.5648686715 + - -1.5603754346 + - 6.10036e-05 + - - 1.8487769724 + - 1.5162205229 + - -8.49085e-05 + - - -0.5326867791 + - -1.0562709854 + - -0.8851610357 + - - -0.5327795196 + - -1.0562446067 + - 0.8852930225 + - - -2.4599806895 + - 0.5447122834 + - 0.8841205826 + - - -2.4597874654 + - 0.5448913673 + - -0.8841459673 + - - -2.8687800147 + - -0.9326597902 + - -0.0002082356 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index bf88d71c3f..6bbf8af26b 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -103.80133291447355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.133705969 + - -0.8761973093 + - -2.2001e-06 + - - 1.0312883369 + - 0.1440234608 + - -0.0001731907 + - - -0.176501783 + - -0.4469570942 + - 0.000169766 + - - -1.303040213 + - 0.44894393 + - 0.0006748846 + - - -2.5521884803 + - -0.3972152129 + - -0.0004494899 + - - 1.1831886303 + - 1.3370152853 + - -0.0003455266 + - - 2.0468372034 + - -1.5113623788 + - 0.8810173859 + - - 3.0933804925 + - -0.3693835839 + - -0.0033091886 + - - 2.0430480627 + - -1.5163152706 + - -0.8770014008 + - - -1.2416142815 + - 1.0910531957 + - -0.8785303779 + - - -1.242100181 + - 1.0893625609 + - 0.8811545976 + - - -2.5894825201 + - -1.0340815338 + - 0.8831052997 + - - -3.4330683333 + - 0.2451343844 + - 3.52009e-05 + - - -2.5890888959 + - -1.0322021138 + - -0.8853654554 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index 7315aa856a..12fba6ec3a 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.959142532858902 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0614781759 + - -0.398496769 + - 6.1856e-06 + - - 1.0102803766 + - 0.6873395193 + - 7.4685e-06 + - - -0.7873246163 + - -0.0673664746 + - 6.206e-07 + - - 1.971307075 + - -1.0304082003 + - -0.882491486 + - - 3.0546465476 + - 0.056265098 + - -0.0008167973 + - - 1.9723206824 + - -1.0294901159 + - 0.883264789 + - - 1.0637875414 + - 1.3142561067 + - 0.8850080211 + - - 1.0637484084 + - 1.3141472214 + - -0.8850681728 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 527c5ea4ed..1c3fbc3898 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -119.51846927048675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8008393214 + - -0.0369388944 + - -0.4858482885 + - - 1.5937332906 + - 0.8284515118 + - -0.2151867031 + - - 0.8346416529 + - 0.2817191244 + - 0.9006029246 + - - -0.496832754 + - -0.5271572239 + - 0.5802453195 + - - -0.2931935494 + - -1.3497487923 + - -0.5957652277 + - - -1.3288855068 + - 0.7856568768 + - 0.0595753158 + - - -2.5874617009 + - 0.4609250063 + - -0.5426413378 + - - 3.4139458175 + - -0.1332951101 + - 0.4099901824 + - - 2.4901563267 + - -1.0285944468 + - -0.8108495885 + - - 3.4078371581 + - 0.4147556126 + - -1.2720604812 + - - 0.9467142374 + - 0.9014316071 + - -1.087500075 + - - 1.8699215475 + - 1.8330884402 + - 0.0995956551 + - - -2.4381603073 + - -0.1044694291 + - -1.4613698285 + - - -3.0707815255 + - 1.4091356027 + - -0.7599168246 + - - -3.2134754294 + - -0.1131801077 + - 0.1449397237 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index eaacbe1098..9779addd2b 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.025243344458193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4541572612 + - 0.2046443248 + - 0.7021806776 + - - 1.5053914209 + - 0.8487850412 + - -0.2990616678 + - - 0.6351509802 + - -0.1518949154 + - -1.0518528345 + - - -0.4631457023 + - -1.1618860259 + - -0.0234109391 + - - -1.4564314295 + - 0.1101969899 + - 0.7963582855 + - - -2.2460909605 + - 1.0015722303 + - -0.1487104213 + - - 1.9045842697 + - -0.3486131099 + - 1.463745618 + - - 3.0680151031 + - 0.9558875266 + - 1.1998506378 + - - 3.1238798633 + - -0.4993531513 + - 0.203476178 + - - 2.0779589256 + - 1.4140186388 + - -1.0403822945 + - - 0.8691648463 + - 1.5800455 + - 0.2071279525 + - - 0.0464085503 + - 0.3515726675 + - -1.8193803067 + - - 1.2630929565 + - -0.8843564244 + - -1.5641926944 + - - -2.1303396059 + - -0.4576717502 + - 1.4392017985 + - - -0.8201400562 + - 0.7033035883 + - 1.4552927567 + - - -2.8817521148 + - 1.6871046366 + - 0.4148921653 + - - -1.5857796542 + - 1.6048342096 + - -0.7728885163 + - - -2.8778254814 + - 0.4035820583 + - -0.8056525068 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index ceecdacddb..0c3476c62a 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -303,6 +303,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.554219185481916 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.691386474 + - 0.0002677133 + - -0.0021171757 + - - 0.7909420498 + - 4.1392e-06 + - -0.0159661664 + - - -1.101510233 + - -0.8758261158 + - -0.5074138005 + - - -1.1010961563 + - 0.8928298747 + - -0.4774997482 + - - -1.0883635338 + - -0.0178382871 + - 1.0226493198 + - - 1.3462181987 + - -0.9248004047 + - 0.0352771667 + - - 1.3474182698 + - 0.9240038176 + - 0.0354871151 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index f720c23b31..a49c4d6f44 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.082919819086698 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.305667326 + - 0.0062625295 + - -0.2382746619 + - - 1.6175138827 + - 1.2019524865 + - -0.0911734823 + - - 0.2595257043 + - 1.1926669498 + - 0.1913988862 + - - -0.4331472117 + - -0.0059458413 + - 0.333077557 + - - 0.2684032317 + - -1.1982427096 + - 0.1839227145 + - - 1.6264924807 + - -1.1953722301 + - -0.099064951 + - - -1.9174339196 + - -0.0114576355 + - 0.592176209 + - - -2.7252449109 + - 0.0084201629 + - -0.7063106746 + - - 3.3659470786 + - 0.0108993512 + - -0.4563426287 + - - 2.1405581004 + - 2.1444311712 + - -0.1934566546 + - - -0.2730388946 + - 2.1301499275 + - 0.3090115082 + - - -0.256780876 + - -2.1404683828 + - 0.2960573085 + - - 2.1566308507 + - -2.1332323806 + - -0.2074319647 + - - -2.1815460889 + - -0.8977265029 + - 1.1733516168 + - - -2.1830208932 + - 0.8556397424 + - 1.2012042026 + - - -2.4909258715 + - -0.8627239733 + - -1.3201859364 + - - -2.4912238948 + - 0.89819197 + - -1.2927588853 + - - -3.7972590095 + - 0.0051368038 + - -0.5039581486 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 385f3979c2..476a3f25f6 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.809941461216335 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4334422741 + - -0.3491961933 + - 0.0779134309 + - - 1.3109973995 + - 0.6297705551 + - -0.2452573986 + - - -0.0097477879 + - 0.2165213556 + - 0.3695652713 + - - -0.6976674272 + - -1.0704547316 + - -0.1457943115 + - - -2.0559995517 + - -0.3484350587 + - -0.0087977681 + - - -1.2911081956 + - 0.9930666562 + - -0.0075438996 + - - 3.3742611792 + - -0.0504228019 + - -0.3855638145 + - - 2.1893283567 + - -1.3518659009 + - -0.2796780813 + - - 2.5970504706 + - -0.4137876003 + - 1.155931232 + - - 1.5780685732 + - 1.6326666358 + - 0.1028199399 + - - 1.1844704385 + - 0.7022928967 + - -1.3310179284 + - - 0.0856953473 + - 0.1678022418 + - 1.4594272753 + - - -0.5495927053 + - -1.9951348281 + - 0.4109178878 + - - -0.4443297643 + - -1.2457813216 + - -1.1946435467 + - - -2.5149055747 + - -0.5456500366 + - 0.9605506442 + - - -2.7997200648 + - -0.5107951467 + - -0.787348663 + - - -1.2076692495 + - 1.4033362736 + - -1.0166054689 + - - -1.6321572744 + - 1.7797040881 + - 0.6646985775 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index d60e5f99b5..124d34a9e5 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.47650515304879 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4256902056 + - -0.5739734635 + - -0.1888750937 + - - 0.7321504739 + - 0.5695105682 + - 0.2693445558 + - - -0.6784681102 + - 0.6038658367 + - -0.2677632567 + - - -1.3231224211 + - -0.5700182546 + - 0.2215268816 + - - 0.8526237111 + - -1.3267682206 + - -0.0019769443 + - - 1.2839030397 + - 1.4434568616 + - -0.0776965416 + - - 0.6983459392 + - 0.5962969728 + - 1.3653396557 + - - -0.6508144061 + - 0.6031287366 + - -1.3621354629 + - - -1.1920118358 + - 1.5080573825 + - 0.0771182796 + - - -2.1346829065 + - -0.7124964171 + - -0.2713510846 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 3b42c497bf..c81267cc1d 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -271,6 +271,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.752848489299762 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6611067439 + - 0.0 + - -0.0 + - - -0.6611067439 + - -0.0 + - 0.0 + - - 1.2286474133 + - 0.9221486407 + - -0.0 + - - 1.2286474133 + - -0.9221486407 + - -0.0 + - - -1.2286474133 + - 0.9221486407 + - 0.0 + - - -1.2286474133 + - -0.9221486407 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index ae85a83883..54f9bb8598 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.2867256599181625 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4522158583 + - -0.5597911547 + - -0.2387201912 + - - 0.7240897665 + - 0.5895680034 + - 0.2843903942 + - - -0.6775755288 + - 0.6028954783 + - -0.2982458272 + - - -1.4045251746 + - -0.5926919207 + - 0.1359014664 + - - 2.3285402424 + - -0.6889840284 + - 0.2496511038 + - - 0.8865167552 + - -1.3874912536 + - -0.0860428969 + - - 1.2410266629 + - 1.5068158793 + - -0.0075745407 + - - 0.64384017 + - 0.6003233578 + - 1.3833105265 + - - -0.59563461 + - 0.570019614 + - -1.386278803 + - - -1.1776515996 + - 1.5410842814 + - -0.0272749545 + - - -1.7038230008 + - -0.4940807521 + - 1.0987681872 + - - -2.2357348323 + - -0.735086461 + - -0.4216949508 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index 473b4feebc..88714f2094 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -272,6 +272,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 85.78823046516355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8386085758 + - 0.1462957871 + - -8.079e-07 + - - -0.6128278952 + - -0.0253507769 + - 5.2227e-06 + - - 1.6886052876 + - -0.5182798001 + - 5.18473e-05 + - - -0.9598599541 + - -0.575690748 + - -0.8835993665 + - - -1.1230539944 + - 0.9406840531 + - -0.0019422048 + - - -0.9603754232 + - -0.5723835663 + - 0.885463235 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index 30fa3e0c1d..3fada94b5f 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -241,6 +241,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 120.23043732233769 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9297619453 + - 8.465e-07 + - -0.0365300164 + - - 0.5010175868 + - 6.65e-07 + - -0.0235414495 + - - 0.5541895768 + - -1.85894e-05 + - 1.0918587524 + - - 1.0091364092 + - -0.9099477012 + - -0.3657281979 + - - 1.0091401648 + - 0.9099572219 + - -0.3657017588 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index d870974c6c..7687f9b486 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -209,6 +209,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.741271989770068 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2510930832 + - -0.1123878849 + - -0.0 + - - 0.0062925669 + - 0.0183049029 + - 0.0 + - - -1.2126021014 + - 0.0138904183 + - 0.0 + - - 2.1565029108 + - 0.4533745457 + - -0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index fb9a3072a8..77c8df9bb5 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -209,6 +209,40 @@ calculated_data: - C - F - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.89063364569851 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.01682e-05 + - -2.34e-07 + - 1.2864237373 + - - -2.99199e-05 + - 4.52e-08 + - 0.095659965 + - - 1.06876e-05 + - 2.77e-08 + - -1.1822777059 + - - 2.23217e-05 + - 8.837e-07 + - 2.3479971394 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index 4b5c6787a1..0c362c88a5 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.499551976147934 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.82394851 + - 2.7899e-06 + - 0.0 + - - 1.1284270806 + - 1.2011473963 + - -1.0e-09 + - - -0.2589790797 + - 1.2107229971 + - 0.0 + - - -0.9222660028 + - -2.1062e-06 + - 0.0 + - - -0.2589763873 + - -1.2107253593 + - 0.0 + - - 1.1284298592 + - -1.2011455354 + - 0.0 + - - -2.270100228 + - -7.8e-08 + - 0.0 + - - 2.9057769748 + - 3.5818e-06 + - 0.0 + - - 1.6673412079 + - 2.139568557 + - 0.0 + - - -0.8265413184 + - 2.1311283715 + - 0.0 + - - -0.8265288863 + - -2.1311369814 + - 0.0 + - - 1.6673501941 + - -2.139563921 + - -2.2e-09 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index 4c657ce8f7..d8182517b8 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -179,6 +179,35 @@ calculated_data: - F - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.447763032916825 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1638642259 + - -0.1501103349 + - 0.0 + - - -0.2388545787 + - 0.5058113454 + - 0.0 + - - -1.0827605983 + - -0.3358521224 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index 71ced9665a..dffde64f45 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.73209455155147 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1885768012 + - -0.2227649778 + - 1.11e-07 + - - -0.1066614938 + - 0.547709029 + - 1.49e-07 + - - -1.1814051363 + - -0.340006003 + - -3.74e-08 + - - 2.0323462399 + - 0.4690560685 + - -1.18258e-05 + - - 1.2585691557 + - -0.8540007396 + - -0.8853913798 + - - 1.258580969 + - -0.8539851824 + - 0.8854017488 + - - -0.2041712849 + - 1.1746597297 + - 0.8882262765 + - - -0.2041706976 + - 1.1746598439 + - -0.8882260436 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index d77f735291..70a56c941c 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -240,6 +240,45 @@ calculated_data: - F - F - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -169.96916433615968 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.9639e-05 + - 7.742e-07 + - -0.3398419238 + - - 0.6310224498 + - -1.0808414363 + - 0.1284463774 + - - -1.2515796188 + - -0.0060188385 + - 0.1284880016 + - - 0.6206054019 + - 1.0868454501 + - 0.1284673417 + - - -0.0001362614 + - 0.0001287763 + - -1.4295639425 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index cd7e286631..d8b9295343 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -179,6 +179,35 @@ calculated_data: - F - C - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.770304393496936 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0957539562 + - -0.1221424214 + - -0.0 + - - -0.1242176023 + - 0.4033516082 + - 0.0 + - - -1.139559999 + - -0.1651034821 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index ae1b757c31..bb4696d06a 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -179,6 +179,35 @@ calculated_data: - C - F - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.13021301266899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6981908015 + - 0.1883060435 + - -0.0 + - - -0.5892588091 + - -0.0306571688 + - 0.0 + - - 1.1141844728 + - -0.8539217417 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index f80976134a..c546cf86b7 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -148,6 +148,30 @@ calculated_data: symbols: - C - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.842624596805905 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7625035455 + - - 0.0 + - 0.0 + - -0.508335697 + isotopes: + - 12 + - 19 + symbols: + - C + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 75f262b7ed..016df2609b 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -148,6 +148,30 @@ calculated_data: symbols: - O - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.90151819645911 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7076198349 + - - 0.0 + - 0.0 + - -0.6289954088 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index 9ede443b3f..5b642ad127 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -176,6 +176,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 222.83502380777685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5240429031 + - - 0.0 + - 0.0 + - -0.6624991823 + - - 0.9703238206 + - -0.0 + - 1.0778681194 + - - -0.9703238206 + - 0.0 + - 1.0778681194 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 633a510471..1c5fa6daaa 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -209,6 +209,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.55522786079771 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5257778867 + - - 0.0 + - 0.0 + - -0.6717629317 + - - 0.9383673007 + - 0.0 + - 1.1097180666 + - - -0.9383673007 + - 0.0 + - 1.1097180666 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index c3207c0ebe..08564e4f42 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -209,6 +209,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -105.50885220708238 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3127543721 + - - -1.132310122 + - -0.0 + - -0.2080249721 + - - 1.132310122 + - 0.0 + - -0.2080249721 + - - 0.0 + - 0.0 + - 1.451873325 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index e9bac3a0df..3b8bd0ca56 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -240,6 +240,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -88.71673971261795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1303743037 + - -0.400868973 + - 0.0001812026 + - - -1.1242232844 + - 0.2627937134 + - 6.08666e-05 + - - 1.1178963612 + - 0.0884360849 + - 0.0003975153 + - - -0.1015403444 + - -1.4968165611 + - 0.0001314722 + - - 1.0453333149 + - 1.0558853231 + - 0.000434007 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index f8b51a1682..a60e7adf76 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -178,6 +178,35 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.61705738650901 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5961389413 + - 0.2174475998 + - -0.0 + - - -0.6036642617 + - -0.057667871 + - -0.0 + - - 1.2524804456 + - -0.8433426306 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index c9e488e896..886d34d129 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -209,6 +209,40 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.96511550238 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6723924912 + - -0.422961403 + - 2.86e-08 + - - 1.5723767584 + - 0.3361594739 + - -1.13e-08 + - - -1.0207975142 + - 0.0798617282 + - -6.5e-09 + - - 0.7431896253 + - -1.5165180176 + - -1.08e-08 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 811634231e..0f369ef54e 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -209,6 +209,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.52187009232468 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0860088313 + - -0.1949459894 + - 0.0 + - - -0.1283322324 + - 0.3771997845 + - -0.0 + - - -1.1235798728 + - -0.2468117195 + - 0.0 + - - -0.0154471054 + - 1.4658089535 + - -0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index f9e4f976a3..1b9bdcc730 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -179,6 +179,35 @@ calculated_data: - C - H - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.381523684210794 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5583702345 + - -0.1742250616 + - -0.0 + - - 1.3592013139 + - 0.6155757284 + - 0.0 + - - -0.5886778401 + - 0.0537218302 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index de56bb2b75..481b5fbf28 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -210,6 +210,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.808783786136804 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0735271101 + - -0.2420106841 + - -6.2585e-06 + - - -1.1672113839 + - 0.2300057326 + - 6.7676e-06 + - - 1.1396791882 + - 0.129201051 + - 4.1166e-06 + - - 0.1010611041 + - -1.3792936937 + - -3.78341e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index 74cedea8a4..d3b6d6cbdb 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -209,6 +209,40 @@ calculated_data: - N - C - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.12602391445185 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0808873987 + - 0.1223076587 + - 0.0 + - - -0.237883718 + - -0.0268404861 + - 0.0 + - - -1.403544283 + - -0.0020882103 + - 0.0 + - - 1.4393525343 + - -0.7780486055 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index f78a1682b8..981fc2f17d 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.401387974411875 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0907000725 + - -9.7754e-06 + - 0.0 + - - 0.7594884596 + - -2.0884e-05 + - 0.0 + - - -0.1271164207 + - 1.175836024 + - 0.0 + - - -1.3954726446 + - 0.7370411125 + - 0.0 + - - -1.3955064179 + - -0.7370038817 + - 0.0 + - - -0.1271611831 + - -1.1758498668 + - 0.0 + - - 2.6532558403 + - 0.9250989144 + - 0.0 + - - 2.6533102157 + - -0.9250859439 + - 0.0 + - - 0.2169625961 + - 2.1988578364 + - 0.0 + - - -2.2849891109 + - 1.3496405591 + - 0.0 + - - -2.2850334017 + - -1.3495891964 + - 0.0 + - - 0.2169026653 + - -2.198878541 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index 9293148a1f..c8cfb6dbfd 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.6066113531263566 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0002447594 + - -1.1546107661 + - 0.0 + - - -1.0883721323 + - -0.3449533664 + - 0.0 + - - -0.7167777047 + - 0.9532848495 + - 0.0 + - - 0.7163172997 + - 0.9536539865 + - 0.0 + - - 1.0885535471 + - -0.3445049108 + - 0.0 + - - -2.042823104 + - -0.8406704252 + - 0.0 + - - -1.3736455524 + - 1.8060379894 + - 0.0 + - - 1.3730045585 + - 1.8066023475 + - 0.0 + - - 2.0431799643 + - -0.8399671353 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index 510bf9185e..7c386e5914 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -271,6 +271,50 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.33216691547863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7134545369 + - -0.1707904779 + - 0.0 + - - 0.6548007783 + - 0.3902349863 + - -0.0 + - - -0.6548027164 + - -0.3902403435 + - 0.0 + - - -1.7134514197 + - 0.1707952831 + - -0.0 + - - 0.5424100696 + - 1.4896167189 + - -0.0 + - - -0.542423378 + - -1.4896230173 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index c8477bc02c..60a8a4a87a 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -271,6 +271,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.07245621308014 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7067333555 + - 0.0735493595 + - 0.0987922174 + - - -0.7067360575 + - 0.0736841669 + - -0.0987064607 + - - 1.1415703646 + - 0.3211257743 + - -0.7789561697 + - - 1.0540737476 + - -0.8361955838 + - 0.3798339098 + - - -1.054121711 + - -0.8357194911 + - -0.3808534905 + - - -1.1415034871 + - 0.3201546158 + - 0.7793754539 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 9c1df9a340..d50269adae 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.647871351612213 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1851277581 + - 0.2662797293 + - 0.0007398364 + - - 0.8579461127 + - 0.6951872976 + - -0.0015356292 + - - -0.1745462484 + - -0.1849746083 + - -0.0003947743 + - - 0.1719543611 + - -1.4797429656 + - -0.0001472763 + - - -1.7487441325 + - 0.3607936952 + - 0.0003191611 + - - 2.6635543099 + - 0.5973825038 + - 0.8291129703 + - - 2.6664039088 + - 0.5982118841 + - -0.8256115331 + - - 0.6116803795 + - 1.671876167 + - 0.0004810837 + - - -0.563176572 + - -2.1608714139 + - 0.0003116819 + - - 1.1435239614 + - -1.7415190432 + - -0.0004306516 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index db2c9295e9..00ff0639b5 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -241,6 +241,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.476416123020066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5929957701 + - -0.0245637882 + - 0.0708880573 + - - -0.7358971937 + - 0.1511390715 + - -0.0233330639 + - - 1.0166190046 + - -0.9003303473 + - -0.2031258623 + - - 1.1292345179 + - 0.7966497374 + - -0.1567592301 + - - -1.145543557 + - -0.7823463731 + - 0.0270001389 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index 3bafbd630d..26c325f848 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -209,6 +209,40 @@ calculated_data: - N - N - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.9002771389346 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1169561996 + - -0.1397816443 + - 0.0 + - - -0.1110946732 + - 0.0172353444 + - -0.0 + - - -1.2298736005 + - 0.0121939733 + - -0.0 + - - 1.5680845185 + - 0.7724662863 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index 4e988f8413..01d3dd9d96 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - Br - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.155530996184236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0393982617 + - - 0.0 + - 0.0 + - -1.378939158 + isotopes: + - 79 + - 1 + symbols: + - Br + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index 751eee0e77..13dd9dfb7b 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -147,6 +147,30 @@ calculated_data: symbols: - Cl - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.90730687360374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.071029585 + - - 0.0 + - 0.0 + - -1.2075029451 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index 8de256f0c8..85f9e6ed83 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -178,6 +178,35 @@ calculated_data: - C - N - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.60387191152604 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4767e-06 + - 0.0 + - -0.4959387588 + - - -1.0242e-06 + - 0.0 + - 0.6483358296 + - - -7.6905e-06 + - 0.0 + - -1.5627182545 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 5a953aefbc..41087b9e33 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -147,6 +147,30 @@ calculated_data: symbols: - F - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.34416517638384 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0922701349 + - - 0.0 + - 0.0 + - -0.8304312138 + isotopes: + - 19 + - 1 + symbols: + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index 75534470c7..bed19b2e6d 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -178,6 +178,35 @@ calculated_data: - C - N - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.0950291275272 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -8.40393e-05 + - 0.7357131265 + - - 0.0 + - 0.0001560772 + - -0.4271938766 + - - -0.0 + - -0.0005883047 + - -1.4239216225 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index b26cf09ca4..b68c46b925 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -209,6 +209,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.637568973283173 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7077309495 + - -0.1148699028 + - -0.0574214117 + - - 0.7077309495 + - 0.1148699028 + - -0.0574214117 + - - -1.0144832773 + - 0.6410907061 + - 0.4593712887 + - - 1.0144832773 + - -0.6410907061 + - 0.4593712887 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index efb841fa24..765ba63fd0 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -178,6 +178,35 @@ calculated_data: - S - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.084644570929057 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1030042605 + - - -0.965507472 + - 0.0 + - -0.824033801 + - - 0.965507472 + - -0.0 + - -0.824033801 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 61d1ca5e3b..75998393bf 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -147,6 +147,30 @@ calculated_data: symbols: - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.844388546033171 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1076466259 + - - 0.0 + - 0.0 + - -0.8611730068 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 87495cb60f..010fb76ffe 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -210,6 +210,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.243725165893736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1146378972 + - -0.0185572962 + - -0.0 + - - -0.1347133005 + - 0.4226543049 + - -0.0 + - - -1.1513916369 + - -0.1740929893 + - 0.0 + - - 1.1023097202 + - -0.9947235451 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 80a734404a..42e872f09d 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -148,6 +148,30 @@ calculated_data: symbols: - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.92319831154462 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1082072093 + - - 0.0 + - 0.0 + - -0.8656576746 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 7a5f4351f2..addbb39a59 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -240,6 +240,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.247708198601144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6833892375 + - -2.12445e-05 + - -0.1526350279 + - - 0.7186826533 + - 2.39757e-05 + - 0.1398602317 + - - -1.0412495735 + - -0.8111266386 + - 0.3425418674 + - - -1.0412544022 + - 0.8112134922 + - 0.3423263548 + - - 1.1167674119 + - -0.0001299478 + - -0.7353048813 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index e84a057167..89e25e240a 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -241,6 +241,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.0323867800411235 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6816002071 + - -0.0271073982 + - 0.0536280723 + - - -0.6685100581 + - 0.1259503409 + - -0.018728994 + - - 1.2360501894 + - 0.8858474627 + - -0.0838463322 + - - 1.1156830638 + - -0.997181559 + - -0.141311509 + - - -1.0932540314 + - -0.7336242416 + - 0.0532213597 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index d3172255a2..6a82adc450 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -210,6 +210,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.211910919105886 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7039561204 + - 0.2257240814 + - 0.0 + - - -0.5453898477 + - -0.1552153766 + - -0.0 + - - 1.2470731018 + - -0.7454555569 + - -0.0 + - - -1.1076910429 + - 0.6328340808 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index 24ab82b29f..b1da48d8ad 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -240,6 +240,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 168.19833763282077 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6228324841 + - -0.0337122117 + - -0.0 + - - -0.6093471478 + - 0.1305926094 + - -0.0 + - - 1.0681041523 + - -1.0292617703 + - 0.0 + - - 1.2221417156 + - 0.8747662087 + - -0.0 + - - -1.1524635901 + - -0.6879720438 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index c28c2e3692..c16c017869 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -209,6 +209,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 142.49399407384175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1042066395 + - 0.1117242453 + - -0.0 + - - -0.1108220245 + - -0.0099255439 + - 0.0 + - - -1.2302699775 + - -0.0173277427 + - 0.0 + - - 1.6734388514 + - -0.6956187573 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index 3dd3542d30..2d790969a7 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - Br - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.050710185139973 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3364675843 + - - 0.0 + - 0.0 + - -1.4720456815 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index 1fbdafcb6c..2d25a9c7dc 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -62,6 +62,35 @@ calculated_data: - O - Br - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.92176880601709 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4353270621 + - 0.1167149665 + - -0.0 + - - -0.3774895337 + - -0.003724866 + - 0.0 + - - 1.7295171841 + - -0.8033494209 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index cee0dfeb74..fed6df68a1 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -178,6 +178,35 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.570960497778305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0852822636 + - 0.1179541055 + - -0.0 + - - -0.5920229117 + - -0.0083465848 + - 0.0 + - - 1.3821313905 + - -0.801740903 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 3363e7b005..e0c9a9537e 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -178,6 +178,35 @@ calculated_data: - O - F - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.151144295228296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6901729294 + - 0.1200347095 + - 0.0 + - - -0.716980217 + - -0.0156164446 + - -0.0 + - - 0.9314385178 + - -0.8197296745 + - -0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 9a55bbd123..4bdbff6e55 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -147,6 +147,30 @@ calculated_data: symbols: - O - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.831304737418836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7955572584 + - - 0.0 + - 0.0 + - -0.7071620075 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index a15b65acc2..31e1a74f38 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -148,6 +148,30 @@ calculated_data: symbols: - N - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 84.80745750046525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1296954476 + - - 0.0 + - 0.0 + - -0.9078681331 + isotopes: + - 14 + - 1 + symbols: + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index da9d0f247a..053e8d08fe 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -210,6 +210,40 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.6642966520859 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6315330967 + - 0.1226718482 + - -0.0 + - - -0.5845147052 + - 0.1000456284 + - -0.0 + - - 1.4073323373 + - -0.6538115653 + - 0.0 + - - -1.104927981 + - -0.7825389231 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index d4cf47cf79..025aab84cc 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.8716797978642428 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2697260402 + - -0.6763389699 + - -1.9467e-06 + - - 6.23e-08 + - 0.1251290017 + - -9.5072e-06 + - - -6.8146e-06 + - 1.4521390671 + - -1.359e-07 + - - -1.2697195575 + - -0.6763494811 + - 2.1476e-06 + - - 1.3131755256 + - -1.3285746858 + - -0.8761162865 + - - 1.3148979111 + - -1.3255767741 + - 0.8782628013 + - - 2.1504757783 + - -0.035930527 + - -0.0019252041 + - - -0.9244917723 + - 2.0163560662 + - 0.0001820879 + - - 0.9244707292 + - 2.0163682191 + - -0.0001639968 + - - -2.1504737714 + - -0.0359466453 + - 0.0016006501 + - - -1.3147437448 + - -1.3258401718 + - -0.8780819241 + - - -1.3133090391 + - -1.328333188 + - 0.8762985247 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 6489d31725..5397cd9a1b 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -209,6 +209,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.01720379134377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1573932605 + - -0.1232900155 + - -0.0 + - - -0.0447770687 + - 0.0170811414 + - 0.0 + - - -1.2061756328 + - 0.0156299748 + - 0.0 + - - 1.816314651 + - 0.6355034626 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index af75d5ff3f..7098f2328c 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -209,6 +209,40 @@ calculated_data: - N - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.745071163403765 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -6.2053e-06 + - 1.1723169085 + - - 0.0 + - 6.92786e-05 + - 0.0212785921 + - - -0.0 + - -3.78716e-05 + - -1.1770376317 + - - -0.0 + - -0.0001447459 + - 2.2334494582 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 8bf3cf4b9c..3d79f76254 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.477586683423375 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6466298812 + - -1.3956095418 + - 5.01343e-05 + - - -0.5175992287 + - 0.0999321382 + - 2.31755e-05 + - - -1.5829166809 + - 0.8995137069 + - -7.99412e-05 + - - 0.8314007854 + - 0.6841152681 + - 0.0001104752 + - - 1.9671170027 + - -0.0055477879 + - -8.89621e-05 + - - -1.6933804093 + - -1.6945645439 + - -0.0001748758 + - - -0.163863557 + - -1.8285054459 + - -0.8786351128 + - - -0.1642622136 + - -1.8284068105 + - 0.8790055022 + - - -2.5897728937 + - 0.5019613596 + - -0.0001757147 + - - -1.4739809787 + - 1.9772579691 + - -8.13952e-05 + - - 0.8704613662 + - 1.7693737223 + - 0.0003311639 + - - 1.9816068359 + - -1.0882619298 + - -0.0003259298 + - - 2.9249598665 + - 0.4967229776 + - -3.29279e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index b626cdbc47..72a840d9da 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -240,6 +240,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.260294495583603 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.2057271069 + - - 0.0 + - 0.0 + - -0.1032254919 + - - 0.0 + - 0.0 + - -1.2598965358 + - - 0.9404751289 + - 0.0 + - 1.7320832866 + - - -0.9404751289 + - 2.231e-07 + - 1.7320832866 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index a8a88cdfa4..48180574e5 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -302,6 +302,55 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.6614758361086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1869149725 + - -0.5895150251 + - 0.0 + - - 1.2187157278 + - 0.0227594954 + - 0.0 + - - 5.029e-07 + - 0.8366443631 + - 0.0 + - - -1.218735836 + - 0.0227937054 + - 0.0 + - - -2.1869030452 + - -0.5895312951 + - 0.0 + - - 1.623e-05 + - 1.4800707469 + - -0.8808349173 + - - 1.623e-05 + - 1.4800707469 + - 0.8808349173 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index 8f9e97a66e..02154279af 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -69.77375734555166 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.338375346 + - 0.0 + - 0.9795472301 + - - 1.1769340667 + - 0.0 + - 0.3027578563 + - - 1.2082024492 + - 0.0 + - -1.0779054585 + - - 0.0 + - 0.0 + - -1.7599558709 + - - -1.2082024492 + - 5.25e-08 + - -1.0779054585 + - - -1.1769340667 + - -5.99e-08 + - 0.3027578563 + - - -2.338375346 + - 9.28e-08 + - 0.9795472301 + - - 0.0 + - 0.0 + - 1.0254256713 + - - 2.1578353827 + - 0.0 + - -1.5933562877 + - - 0.0 + - 0.0 + - -2.8418451504 + - - -2.1578353827 + - 2.184e-07 + - -1.5933562877 + - - 0.0 + - 0.0 + - 2.1056535583 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index f11b3b13eb..e650946fa5 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -240,6 +240,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.870997867068066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.53218e-05 + - 2.8839e-06 + - 1.10537e-05 + - - -0.2134906507 + - -0.8917201347 + - -0.5854372948 + - - -0.5258788703 + - -0.0560519124 + - 0.9506596797 + - - 1.070771103 + - 0.0673409062 + - 0.1809858529 + - - -0.3316135126 + - 0.8804138376 + - -0.5462745602 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 533fb46d4f..65c8af3183 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -271,6 +271,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.343813108651964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1491532065 + - -0.0197006373 + - 3.776e-06 + - - -0.6592953132 + - 0.0865724729 + - 1.027e-06 + - - 1.5178046976 + - -0.5200890777 + - 0.891719169 + - - 1.5177425627 + - -0.5207714205 + - -0.8913526311 + - - 1.5162880555 + - 1.0047617185 + - -0.0004105434 + - - -0.8980295437 + - -1.2308569625 + - 4.9182e-06 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 3e362872a3..50ad07f1c7 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -209,6 +209,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.44332922289279 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.05316e-05 + - 1.17686e-05 + - -0.1529725623 + - - 0.3098991394 + - -0.9646297267 + - 0.3059189882 + - - -0.9903867901 + - 0.2139478978 + - 0.3059682769 + - - 0.6805508403 + - 0.7506112172 + - 0.3059481083 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index 85855e094f..fda9a116b4 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -240,6 +240,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.46316642513899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.58376897 + - -0.0288725994 + - 0.0 + - - -0.6645144426 + - 0.154544688 + - 0.0 + - - 1.2427083677 + - 0.8381702882 + - 0.0 + - - 1.0668265429 + - -1.0096081449 + - 0.0 + - - -1.160547632 + - -0.7371393632 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 88e7215479..935ab8a963 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -271,6 +271,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.67412786636408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6632156762 + - -0.0200222857 + - 6.434e-07 + - - -0.7467295804 + - 0.1222277071 + - 1.1912e-06 + - - 1.0256532109 + - -0.543528317 + - 0.8899539569 + - - 1.082980302 + - 0.9838402603 + - -0.0001643378 + - - 1.0256194713 + - -0.5438012582 + - -0.8898040764 + - - -1.1397103983 + - -0.7541986278 + - 1.0676e-06 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index 8eeef39dd8..bf949e291a 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -240,6 +240,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.719523059033413 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5334120703 + - -1.40994e-05 + - 1.65043e-05 + - - 0.7902505012 + - 1.83251e-05 + - -1.7473e-05 + - - -1.0406094276 + - -0.2227900261 + - -0.997346574 + - - -1.0406107324 + - 0.9751650697 + - 0.3057835537 + - - -1.0403114272 + - -0.7524370483 + - 0.6916037786 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index 95d0f7bde3..6f2817d8ed 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -241,6 +241,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.4497241319538436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.5736546053 + - -7.6127e-06 + - -0.0132645635 + - - 0.7894654525 + - -3.8866e-06 + - -0.0074049633 + - - -1.002406892 + - -0.907044755 + - -0.4562581176 + - - -0.8690226809 + - 0.0002893308 + - 1.0517867711 + - - -1.0023664154 + - 0.906832193 + - -0.4567015664 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index b600227539..a209d20a51 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.5792972891148445 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1428706206 + - -0.6388659604 + - 0.0963162113 + - - 1.238232994 + - 0.0544205686 + - -0.0344903543 + - - 0.0596668776 + - 0.9319197798 + - -0.2078889587 + - - -1.0784067957 + - 0.4363275681 + - 0.4338150472 + - - -1.5487784639 + - -0.7741998454 + - -0.1355078118 + - - -0.1042139152 + - 1.0651840112 + - -1.2842600338 + - - 0.2858837715 + - 1.9031742166 + - 0.2294696616 + - - -1.7932967414 + - -0.6379190192 + - -1.1946056768 + - - -2.4475409068 + - -1.0484020975 + - 0.4097824558 + - - -0.8084006326 + - -1.5734389516 + - -0.0377975152 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index 45848e9309..4d639d6d54 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.836113370051091 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.5143089995 + - -2.95386e-05 + - -6.7956e-06 + - - 0.4182492201 + - 7.565e-07 + - 1.9467e-06 + - - -1.8508770267 + - 0.5079251029 + - -0.8964009394 + - - -1.8510349499 + - 0.5228639363 + - 0.8877627892 + - - -1.8509567307 + - -1.0306382833 + - 0.0086107885 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 59a635edf7..eb246d7cdb 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -240,6 +240,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.96733491863641 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6334896039 + - -1.3e-08 + - -2.88975e-05 + - - -0.751235315 + - 2.53e-08 + - -3.233e-07 + - - 0.9867483798 + - 0.8929480259 + - -0.5151564875 + - - 0.9866838521 + - -0.0001633455 + - 1.0307720293 + - - 0.9867479794 + - -0.8927848303 + - -0.5154392468 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index 63c908a602..a541e55fe0 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.21075715950472 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3535858185 + - -0.4012501837 + - -1.48e-08 + - - 0.4740853402 + - 0.7328920063 + - -1.1917e-05 + - - -0.8263168953 + - 0.4322641418 + - 1.85659e-05 + - - -1.2837422788 + - -0.6740690654 + - -1.12983e-05 + - - 1.184265764 + - -1.0111239336 + - -0.8854116691 + - - 2.3590770773 + - 0.0068520808 + - -0.0014396321 + - - 1.1862125776 + - -1.0095357752 + - 0.8868864497 + - - -1.4159134493 + - 1.3571403519 + - 3.9267e-05 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index a90bf015fb..af4d3064b4 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -302,6 +302,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.524158344159716 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1196422148 + - -0.2229583882 + - -0.0228605338 + - - -0.0230256421 + - 0.6060677993 + - 0.0221856602 + - - -1.1511512991 + - -0.2740774332 + - 0.0995937746 + - - 1.9653033414 + - 0.4640704103 + - -0.0283484114 + - - 1.1313790938 + - -0.835317978 + - -0.9278796412 + - - 1.170134492 + - -0.8649164514 + - 0.8582435651 + - - -1.5912546863 + - -0.0820085804 + - -0.7390877877 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index e859b2791b..c4e5ac6091 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.083145667549424 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4466048696 + - -1.2377479189 + - -1.43827e-05 + - - -0.6099582013 + - -0.0469821065 + - -5.4743e-06 + - - -1.6251842508 + - 0.5791907015 + - 2.9036e-05 + - - 0.5250261475 + - 0.7538374147 + - -4.64377e-05 + - - 1.7471470254 + - 0.0036988687 + - 2.76022e-05 + - - 1.8238719915 + - -0.6141707172 + - 0.8916378653 + - - 1.8236891477 + - -0.6146791972 + - -0.8912409605 + - - 2.5133679006 + - 0.7732898691 + - -0.0002699223 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index 1c921834bc..fed858fc10 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -302,6 +302,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.16069767381914 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6281920619 + - -0.1348121552 + - -2.33401e-05 + - - 0.3536923801 + - 0.5108658035 + - 2.46749e-05 + - - -0.6715925084 + - -0.4354901843 + - 4.004e-05 + - - -1.7171190818 + - 0.0804222553 + - -3.5451e-05 + - - 2.1724982114 + - 0.1707792048 + - -0.8915854153 + - - 1.4937298781 + - -1.2160448756 + - 0.0009296467 + - - 2.1731807119 + - 0.1722654223 + - 0.8906017378 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index 129831be7c..6de960cdbd 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.738033154772076 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9717570378 + - -0.7250934336 + - -0.1358847405 + - - 1.3227260224 + - 0.6031085126 + - 0.2319480762 + - - -0.1049658083 + - 0.7101618708 + - -0.2600080684 + - - -0.8810196634 + - -0.2920704475 + - 0.3625443655 + - - -2.2184125232 + - -0.2716262812 + - -0.0703172781 + - - 1.4127511968 + - -1.556306507 + - 0.2918583228 + - - 1.9955055275 + - -0.8593265995 + - -1.2199205915 + - - 2.9974490728 + - -0.7785223731 + - 0.2303625797 + - - 1.3256138408 + - 0.7366414245 + - 1.3166682842 + - - 1.8915784365 + - 1.4344542817 + - -0.1926084336 + - - -0.5216318848 + - 1.7005195503 + - -0.028656569 + - - -0.1423166429 + - 0.5831292652 + - -1.3529571819 + - - -2.7473040349 + - -1.0653876654 + - 0.4533304625 + - - -2.2915118862 + - -0.4459463916 + - -1.1510676647 + - - -2.6986046897 + - 0.688004583 + - 0.1582079316 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index bd4ff21a13..ed381968b2 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -210,6 +210,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.73113392023676 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2596e-06 + - -5.66749e-05 + - 0.0 + - - -0.9470675219 + - -0.5143486342 + - 0.0 + - - 0.0277917471 + - 1.077143359 + - 0.0 + - - 0.9192893324 + - -0.5624546753 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index 9926175964..5bb04d63b7 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -271,6 +271,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.97878146242057 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6041334026 + - -0.014831646 + - 5.117e-07 + - - -0.8124376755 + - 0.1425387134 + - 1.1042e-06 + - - 1.0864940185 + - -0.5403297228 + - -0.8813272364 + - - 1.0904704879 + - 0.9795541863 + - -4.50944e-05 + - - 1.0865167657 + - -0.540259286 + - 0.8813599091 + - - -1.2012179591 + - -0.8077462949 + - 1.6218e-06 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index 50a8e68ad5..728d949e2c 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -272,6 +272,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.962778661573154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.625722313 + - -0.0123227809 + - 4.47547e-05 + - - -0.7994585727 + - 0.1528882262 + - 1.94363e-05 + - - 0.9619883229 + - -0.5813096155 + - -0.8778293777 + - - 1.1252900666 + - 0.9552239151 + - 0.0017069664 + - - 0.9620446844 + - -0.5845933915 + - 0.8757186781 + - - -1.2074469428 + - -0.7856018063 + - -8.488e-07 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 565d981986..160309a936 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -302,6 +302,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.067929637013078 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7053901183 + - -4.847e-07 + - 0.0177141252 + - - 0.748685494 + - -2.688e-07 + - -0.1217786514 + - - -1.11470236 + - 0.8767605171 + - -0.4842834935 + - - -1.0730231013 + - -5.85675e-05 + - 1.0511194069 + - - -1.1147156464 + - -0.876695679 + - -0.4843876679 + - - 1.1469909645 + - 0.8119408656 + - 0.3318599797 + - - 1.1469923949 + - -0.8119423464 + - 0.3318575831 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index a684f43306..b3f6dfeae7 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -643,6 +643,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.0355779770507 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2150900094 + - -4.0034e-06 + - 0.0452185169 + - - -0.7528198882 + - -2.42451e-05 + - -0.3648568862 + - - 0.0530949218 + - -1.1872254979 + - 0.1635746703 + - - 1.5202952574 + - -0.7754481824 + - -0.0310993877 + - - 1.520313322 + - 0.7754428654 + - -0.0309591627 + - - 0.0530716197 + - 1.1872454525 + - 0.1634648691 + - - -2.7359730507 + - 0.8819862886 + - -0.3321580111 + - - -2.3041726285 + - -0.0002643745 + - 1.135025416 + - - -2.736132212 + - -0.8817122173 + - -0.3325945121 + - - -0.6856584085 + - -7.57083e-05 + - -1.4604630895 + - - -0.1698221846 + - -1.3110876499 + - 1.228899592 + - - -0.1959167432 + - -2.1274874984 + - -0.3310974904 + - - 2.1649946021 + - -1.1881639497 + - 0.7448287926 + - - 1.8951186791 + - -1.1533413722 + - -0.9836795846 + - - 1.895409736 + - 1.1535114848 + - -0.9833596127 + - - 2.1648208132 + - 1.1879844979 + - 0.7452215581 + - - -0.1699800857 + - 1.3113179089 + - 1.2287354351 + - - -0.1958798573 + - 2.127414255 + - -0.3314142117 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index b4933904d5..14617ce953 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -240,6 +240,45 @@ calculated_data: - F - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -109.69808177258481 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5036065334 + - - -1.101254162 + - 1.5e-09 + - -0.2903724846 + - - 1.101254162 + - -1.5e-09 + - -0.2903724846 + - - 0.0 + - -0.91107441 + - 1.1025326582 + - - 3.28e-08 + - 0.91107441 + - 1.1025326582 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index f9c848ec96..70feefd1f9 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -179,6 +179,35 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 94.76779057354511 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.100416341 + - - -0.998814742 + - -0.0 + - -0.301249023 + - - 0.998814742 + - 0.0 + - -0.301249023 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index 72d335b814..b0d8d6f74e 100644 --- a/input/reference_sets/main/Methyleneamidogen anion.yml +++ b/input/reference_sets/main/Methyleneamidogen anion.yml @@ -175,6 +175,40 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.275258449830595 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4856432629 + - - 0.0 + - 0.0 + - -0.7492260159 + - - 0.9271994828 + - 0.0 + - 1.1653612668 + - - -0.9271994828 + - 0.0 + - 1.1653612668 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index d54a603b75..375955568a 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -210,6 +210,40 @@ calculated_data: - N - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.033286515817466 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5006149807 + - - 0.0 + - 0.0 + - -0.7350667005 + - - 0.9370093209 + - -0.0 + - 1.0708888418 + - - -0.9370093209 + - 0.0 + - 1.0708888418 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 1020aab3da..885d15460d 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -148,6 +148,30 @@ calculated_data: symbols: - C - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 144.17705628892875 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1600729739 + - - 0.0 + - 0.0 + - -0.9604378436 + isotopes: + - 12 + - 1 + symbols: + - C + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index c017d3139f..d89991b1bf 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -209,6 +209,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 259.9471883577493 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.53891e-05 + - -8.45113e-05 + - 0.0 + - - 0.0764873366 + - 1.0874714806 + - 0.0 + - - -0.9804941009 + - -0.4773156039 + - 0.0 + - - 0.904099099 + - -0.6096488089 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index 75ae65d9fe..f927e30404 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -271,6 +271,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.856083014829487 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0326099307 + - -0.2206416182 + - -4.18e-08 + - - -0.0581546812 + - 0.6149300747 + - 2.784e-07 + - - -1.2212237391 + - -0.278702864 + - -1.53e-08 + - - 1.0448238793 + - -0.8804999091 + - -0.8867683857 + - - 1.9497072069 + - 0.3950207252 + - -1.01521e-05 + - - 1.0448366921 + - -0.8804887926 + - 0.886776684 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index b41281cff9..6ffcd1c948 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -272,6 +272,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.5228496837590733 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0846811072 + - -0.1818147597 + - -1.5069e-06 + - - -0.1585604357 + - 0.5435897308 + - 2.5231e-06 + - - -1.1722686654 + - -0.2791339775 + - 4.155e-07 + - - 1.1358689608 + - -0.7983220246 + - 0.8947696406 + - - 1.135472632 + - -0.7989690698 + - -0.8943450249 + - - 1.867204573 + - 0.572533626 + - -0.0004390835 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index b1f6731ffc..dde2494c47 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.654602695920591 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7666171691 + - -0.2947354721 + - 0.1777679956 + - - -0.5071025939 + - 0.1606540503 + - -0.508115519 + - - 1.0765108265 + - -0.5264498427 + - 0.0560091558 + - - 0.3791549066 + - 1.1425932629 + - 0.1535780253 + - - -1.6046005271 + - -0.3711970917 + - 1.2531535504 + - - -2.5752983243 + - 0.4167913933 + - -0.0061511052 + - - -2.0830928359 + - -1.2707683293 + - -0.1893516424 + - - -0.5694460865 + - 0.2392796781 + - -1.5876726283 + - - 0.8736010397 + - 1.8886915929 + - -0.4539425953 + - - 0.1020526491 + - 1.4693291923 + - 1.148434917 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index a79b27dbe8..2284249ed7 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -209,6 +209,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.06072071298097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0930571154 + - 0.6055909981 + - -0.0 + - - -3.1472e-06 + - 5.54901e-05 + - 0.0 + - - -1.0710726288 + - 0.6436606769 + - 0.0 + - - -0.0219817328 + - -1.2493002289 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index c779861abc..819ae2e50c 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -240,6 +240,45 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.94444282452598 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1062773839 + - 0.5676844364 + - 0.0 + - - -0.1431783946 + - -0.0356488091 + - 0.0 + - - -0.1409110921 + - -1.2398382799 + - 0.0 + - - -1.0544229418 + - 0.7270236348 + - 0.0 + - - 1.7147019628 + - -0.1894166667 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index 8274ea5f20..0538853e7f 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -148,6 +148,30 @@ calculated_data: symbols: - N - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.44982919625694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6087653101 + - - 0.0 + - 0.0 + - -0.5326696463 + isotopes: + - 14 + - 16 + symbols: + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index 357e0c54be..3eef35a9f4 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -148,6 +148,30 @@ calculated_data: symbols: - C - N + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 114.11311062653391 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6240318904 + - - 0.0 + - 0.0 + - -0.5348844775 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index b5a31c9357..dc85760286 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -178,6 +178,35 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.47596315423627 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.4603844087 + - - -1.0613162579 + - -0.0 + - -0.2014181788 + - - 1.0613162579 + - 0.0 + - -0.2014181788 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 5261f40d16..1f08e5f7c0 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.798316539377296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2762101179 + - -1.0756692133 + - -8.85932e-05 + - - 1.7143883595 + - 2.199e-07 + - 5.86e-08 + - - 2.276215859 + - 1.0756670047 + - 8.84158e-05 + - - 0.2373163678 + - 3.594e-07 + - 2.381e-07 + - - -0.4254537181 + - -1.2133792806 + - 3.28508e-05 + - - -1.8109110514 + - -1.2049534835 + - 3.60091e-05 + - - -2.5006207423 + - 9.207e-07 + - -7.7e-09 + - - -1.8109111158 + - 1.2049545001 + - -3.6062e-05 + - - -0.4254533765 + - 1.2133801534 + - -3.26865e-05 + - - 0.14193074 + - -2.1317577936 + - 5.63582e-05 + - - -2.3524269947 + - -2.1411890859 + - 6.60465e-05 + - - -3.5829386612 + - -3.53e-08 + - -1.441e-07 + - - -2.3524274377 + - 2.141189557 + - -6.66574e-05 + - - 0.1419378386 + - 2.1317544706 + - -5.66451e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index 7eac58f71b..24f6de742f 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -179,6 +179,35 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.462270826240243 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.3210894728 + - - -1.0919613514 + - -0.0 + - -0.1404766443 + - - 1.0919613514 + - 0.0 + - -0.1404766443 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 09ed746bbf..d6bd3ef9bf 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -302,6 +302,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.98347245710972 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.3172514536 + - 0.000311293 + - -0.0032549333 + - - 0.1727558835 + - 8.517e-07 + - -0.0095328181 + - - 0.7268509727 + - 1.0779772934 + - 0.0024826045 + - - 0.7262202955 + - -1.0783045358 + - 0.002481199 + - - -1.6544594866 + - -0.9021225936 + - -0.4994328711 + - - -1.6216958167 + - -0.0025783937 + - 1.0406180435 + - - -1.6541973047 + - 0.9054452069 + - -0.4946362739 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index 9f4d5532cc..5fa738ea73 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -178,6 +178,35 @@ calculated_data: - O - N - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 230.2739536777884 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2e-09 + - -7.1e-09 + - -1.1113201892 + - - 5.1e-09 + - 1.63e-08 + - 2.2e-09 + - - -2.2e-09 + - -7.1e-09 + - 1.1113201873 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index 2c26df185c..60489411d0 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -210,6 +210,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.690076758842288 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6553682036 + - -1.0173751091 + - -0.0 + - - -0.0656518721 + - 0.0003602374 + - 0.0 + - - -1.2552620436 + - 0.0009292992 + - 0.0 + - - 0.657339228 + - 1.0161306022 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index 93597d67f9..bc34af2efe 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -178,6 +178,35 @@ calculated_data: - Cl - N - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.024167943080217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0497311816 + - -0.0617403213 + - 0.0 + - - -0.797808758 + - 0.5269499711 + - -0.0 + - - -1.5325960977 + - -0.3298830419 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index cac9b767ca..671f1cb312 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -178,6 +178,35 @@ calculated_data: - N - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.71799566202948 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5574531701 + - 0.1579173856 + - -0.0 + - - -0.619843999 + - -0.0411400602 + - -0.0 + - - 1.0565798013 + - -0.7763012177 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index 2c9779bfa3..5ea1346002 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -209,6 +209,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.76984781809588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.1612285098 + - -0.5195226214 + - 0.0 + - - -1.0465012539 + - 0.2546118102 + - -0.0 + - - 1.0742211313 + - 0.0706092046 + - 0.0 + - - 0.9068405493 + - 1.0348902315 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index 4fb5a73dcc..4c211a6c89 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -178,6 +178,35 @@ calculated_data: - N - N - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.076498789948975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -3.74176e-05 + - 1.1901478821 + - - 0.0 + - 7.27138e-05 + - 0.0750560229 + - - -0.0 + - -3.08842e-05 + - -1.1070534169 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index b38bd2ce0b..57268e9cb6 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -210,6 +210,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.74866356686592 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.544992313 + - -8.673e-07 + - -0.0368977348 + - - 0.7244620442 + - 2.1075e-06 + - 0.0103725923 + - - -1.0460847003 + - 0.874690993 + - 0.0618987392 + - - -1.0460806427 + - -0.8746950755 + - 0.06189858 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index 27d7781f02..a2c45f3670 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -209,6 +209,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.566172627424613 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2476105456 + - -1.1745e-06 + - 1.1e-09 + - - -0.5844488683 + - -7.8e-09 + - 0.0 + - - -1.0698871469 + - 1.0805924654 + - 0.0 + - - -1.0698925027 + - -1.0805899628 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 17f1283f88..26fbed1af9 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -333,6 +333,60 @@ calculated_data: - S - S - S + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.241714447126657 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.1861401776 + - -0.8064390474 + - 0.5040427291 + - - 2.1186238049 + - 0.9777871893 + - -0.5040513622 + - - 0.8064028037 + - 2.186069415 + - 0.5041220865 + - - -0.9777471459 + - 2.1185709005 + - -0.5041133448 + - - -2.1861401776 + - 0.8064390474 + - 0.5040427291 + - - -2.1186238049 + - -0.9777871893 + - -0.5040513622 + - - -0.8064028037 + - -2.186069415 + - 0.5041220865 + - - 0.9777471459 + - -2.1185709005 + - -0.5041133448 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 58ce4fdf28..5806b45e22 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.68394226028067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.343666427 + - 0.0 + - 1.7016443516 + - - 0.6926068166 + - 0.0 + - 0.5306009179 + - - 1.392711144 + - 0.0 + - -0.6570406371 + - - 0.6931532177 + - 0.0 + - -1.8566840419 + - - -0.6931532177 + - 1.626e-07 + - -1.8566840419 + - - -1.392711144 + - 1.436e-07 + - -0.6570406371 + - - -0.6926068166 + - -7.61e-08 + - 0.5306009179 + - - -1.343666427 + - -2.299e-07 + - 1.7016443516 + - - 2.4739026031 + - 0.0 + - -0.6251083427 + - - 1.2377011298 + - 0.0 + - -2.7909167825 + - - -1.2377011298 + - 3.716e-07 + - -2.7909167825 + - - -2.4739026031 + - 3.691e-07 + - -0.6251083427 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index 23a7fa1975..2b8f4aeb70 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.79189302654373 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0003342525 + - -1.0673549042 + - 0.0 + - - -0.0002250616 + - -0.0635476897 + - -1.0331956546 + - - 0.000211405 + - 1.0721263868 + - 0.0 + - - -0.0002250616 + - -0.0635476897 + - 1.0331956546 + - - 0.8896021487 + - -0.1325864536 + - -1.6625339355 + - - -0.8907857633 + - -0.1325722495 + - -1.6615205947 + - - -0.8872824348 + - 1.6999803113 + - 0.0 + - - 0.8884081263 + - 1.6989897209 + - 0.0 + - - -0.8907857633 + - -0.1325722495 + - 1.6615205947 + - - 0.8896021487 + - -0.1325864536 + - 1.6625339355 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index 751e0f9629..95fc85b0ca 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -302,6 +302,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.286941831743382 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7308914657 + - -0.0 + - 0.3701054396 + - - 0.0 + - 0.0 + - -0.8496990774 + - - -0.7308914657 + - -0.0 + - 0.3701054396 + - - 1.2641425887 + - 0.9186219122 + - 0.589081836 + - - 1.2641425887 + - -0.9186219122 + - 0.589081836 + - - -1.2641425887 + - 0.9186219122 + - 0.589081836 + - - -1.2641425887 + - -0.9186219122 + - 0.589081836 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index cf72a9e5a8..b8cab558ea 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -210,6 +210,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.50340794950003 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2548623722 + - -0.1293981273 + - 0.0 + - - -0.0226700116 + - 0.0355172442 + - 0.0 + - - -1.1894274558 + - 0.0081660968 + - 0.0 + - - 2.1222654829 + - 0.4979565238 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index b3c6afac7a..be4248f9fd 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -178,6 +178,35 @@ calculated_data: - C - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 199.78519931990982 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -9.4893e-06 + - 0.5137338754 + - - 0.0 + - 3.5525e-06 + - -0.5865985789 + - - 0.0 + - 2.85155e-05 + - 1.6103853786 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index eed56f3ff7..83055427fe 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -209,6 +209,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.82136566661939 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.9268e-06 + - 5.9219e-05 + - -0.0719294858 + - - -0.0351328442 + - -0.9427169366 + - 0.1917233807 + - - 0.8342519854 + - 0.4407253208 + - 0.1918610519 + - - -0.7991665556 + - 0.501517864 + - 0.1918514535 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index a6c5a17df1..b7b0210f0e 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -178,6 +178,35 @@ calculated_data: - F - O - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.6278873709428727 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0879205962 + - 0.0 + - 0.2643193137 + - - 0.0 + - 0.0 + - -0.5947184382 + - - -1.0879205962 + - -0.0 + - 0.2643193137 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index c5149e38d0..e8d98b9d5c 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -178,6 +178,35 @@ calculated_data: - O - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.02336729708978 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0618486461 + - -0.0 + - 0.2139102455 + - - 0.0 + - 0.0 + - -0.4278204522 + - - -1.0618486461 + - 0.0 + - 0.2139102455 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index 449ba7fb34..63dd26ca94 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -209,6 +209,40 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.1176355229248666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4964816937 + - -0.3127177622 + - -0.1228525132 + - - 0.4823612424 + - 0.6503066344 + - 0.027680975 + - - -1.0294539151 + - -0.1251782901 + - -0.0020153126 + - - 1.6699730669 + - -0.5726800454 + - 0.7956326199 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 1f18e568ec..4837f0fed5 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -240,6 +240,45 @@ calculated_data: - N - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.715721108314344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2759265956 + - -0.46891631 + - 0.0 + - - 0.5291645658 + - 0.7285727159 + - 0.0 + - - -0.8209280438 + - 0.540960308 + - 0.0 + - - -1.1575407337 + - -0.5896209145 + - 0.0 + - - 0.5660928854 + - -1.1470060874 + - 0.0 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 4a17f907f9..1b190e0b8f 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -426,6 +426,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.63175613776299 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1673847513 + - -0.748846496 + - 0.0 + - - 1.1912420518 + - 0.6463583514 + - 0.0 + - - 0.0001360564 + - 1.3638345638 + - 0.0 + - - -1.1911040522 + - 0.6465868554 + - 0.0 + - - -1.1675439575 + - -0.748624884 + - 0.0 + - - -0.0001522109 + - -1.5472497569 + - 0.0 + - - 2.1444733892 + - -1.2426962379 + - 0.0 + - - 2.1409914425 + - 1.1809871531 + - 0.0 + - - 0.0002374426 + - 2.4502332647 + - 0.0 + - - -2.1407457785 + - 1.1814024685 + - 0.0 + - - -2.1447323287 + - -1.2422784508 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 6035e0045e..984bd5de18 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.132190505153797 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8462278125 + - 0.0290982189 + - 9.054e-07 + - - 1.1240651776 + - 1.2120588258 + - -1.253e-07 + - - -0.2633810928 + - 1.1910791119 + - -1.1161e-06 + - - -0.9328804242 + - -0.0256231333 + - -7.233e-07 + - - -0.2182794915 + - -1.2169823613 + - -6.704e-07 + - - 1.1655390227 + - -1.1821567015 + - 1.553e-07 + - - -2.2949604312 + - -0.1108797371 + - -7.081e-07 + - - 2.9277250127 + - 0.048885961 + - 2.2605e-06 + - - 1.6403899816 + - 2.1635186315 + - -2.014e-07 + - - -0.8258093272 + - 2.118579487 + - -2.7806e-06 + - - -0.761503809 + - -2.1524216682 + - -3.313e-07 + - - 1.7190023222 + - -2.1125549601 + - 9.852e-07 + - - -2.667866756 + - 0.7761866816 + - 1.51773e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index 8e229a608f..17156a29b0 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -383,6 +383,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.79024743698352 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8206017144 + - 3.9008e-06 + - 0.0 + - - 1.0943642412 + - 1.1927072121 + - 0.0 + - - -0.2858348518 + - 1.2057185939 + - 0.0 + - - -1.0744699147 + - -1.8758e-06 + - 0.0 + - - -0.2858273659 + - -1.2057187216 + - 0.0 + - - 1.0943716333 + - -1.1927054925 + - 0.0 + - - -2.3354359398 + - -3.5393e-06 + - 0.0 + - - 2.9043776844 + - 7.5893e-06 + - 0.0 + - - 1.6295744504 + - 2.1402295427 + - 0.0 + - - -0.8296497132 + - 2.145563656 + - 0.0 + - - -0.8296354012 + - -2.1455691272 + - 0.0 + - - 1.6295877592 + - -2.1402250482 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 97c4e667d1..7fc198483a 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -458,6 +458,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.393695237985774 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7719115113 + - 4.4279e-06 + - 0.0 + - - 1.0795825605 + - 1.2201683695 + - 0.0 + - - -0.2876885712 + - 1.2358134478 + - 0.0 + - - -1.0429111324 + - -2.8438e-06 + - 0.0 + - - -0.2876806001 + - -1.235814558 + - 0.0 + - - 1.0795906144 + - -1.2201653634 + - 0.0 + - - -2.2868446875 + - -3.4114e-06 + - 0.0 + - - 2.8541287011 + - 7.7748e-06 + - 0.0 + - - 1.636918787 + - 2.1480086667 + - 0.0 + - - -0.8550340116 + - 2.157040534 + - 0.0 + - - -0.8550165505 + - -2.1570487128 + - 0.0 + - - 1.6369342786 + - -2.1480018515 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index a398a2873a..576b5fb121 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -427,6 +427,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 89.32137828896279 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2200142991 + - -0.7672966991 + - 0.0 + - - 1.2069116726 + - 0.6277180461 + - 0.0 + - - 2.3698e-06 + - 1.3151338563 + - 1.2e-09 + - - -1.2069043742 + - 0.6277280056 + - 0.0 + - - -1.2200220297 + - -0.7672899168 + - 0.0 + - - -3.4877e-06 + - -1.3871782322 + - 0.0 + - - 2.1516215739 + - -1.318297768 + - 0.0 + - - 2.1426436937 + - 1.1731142275 + - 0.0 + - - 9.9398e-06 + - 2.3974589179 + - 0.0 + - - -2.1426338499 + - 1.1731222088 + - 0.0 + - - -2.1516320572 + - -1.3182879455 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 90f7223c06..62f7ed3b85 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.818623796307236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.2467724017 + - 0.2605690559 + - 0.0427443761 + - - 1.3508946797 + - 1.3204042969 + - -0.0240597399 + - - -0.0116043985 + - 1.0820883303 + - -0.0738783845 + - - -0.5082093668 + - -0.2215801683 + - -0.0526269471 + - - 0.4015172017 + - -1.2754025831 + - 0.0025914492 + - - 1.7673573943 + - -1.0396786413 + - 0.053665851 + - - -1.9513311882 + - -0.5232330609 + - -0.0878402278 + - - -2.9425550766 + - 0.335214835 + - 0.1174812889 + - - 3.3118353814 + - 0.4501000236 + - 0.0791609019 + - - 1.7188593618 + - 2.3384169261 + - -0.0442565042 + - - -0.6956666416 + - 1.9179923243 + - -0.1434881159 + - - 0.0289839023 + - -2.2932867874 + - 0.01094508 + - - 2.4566390553 + - -1.8729817421 + - 0.0999531961 + - - -2.1970439694 + - -1.5618948983 + - -0.2891980462 + - - -3.973701197 + - 0.0126793362 + - 0.071126281 + - - -2.7669557762 + - 1.3786824306 + - 0.3472912117 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 7e92713673..d1843e545b 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -426,6 +426,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 275.62532391550906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2684308283 + - -0.8166213392 + - 0.0 + - - 1.2082549008 + - 0.6068033196 + - 0.0 + - - 0.0001252719 + - 1.2879522982 + - 0.0 + - - -1.2081012359 + - 0.6069398743 + - 0.0 + - - -1.2686332694 + - -0.8163646249 + - 0.0 + - - -0.0001104077 + - -1.1703575497 + - 0.0 + - - 2.1768228506 + - -1.3999453146 + - 0.0 + - - 2.1619526432 + - 1.1201613275 + - 0.0 + - - 0.0002238508 + - 2.3686982479 + - 0.0 + - - -2.1616610456 + - 1.1205159304 + - 0.0 + - - -2.1771348271 + - -1.3995420613 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 295c79b52a..863fcb10dd 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -209,6 +209,40 @@ calculated_data: - O - Cl - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.96286289806554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.494635187 + - - 0.0 + - 0.0 + - 1.6670623128 + - - -1.4437498862 + - 0.0 + - -0.4795389376 + - - 1.4437498862 + - -0.0 + - -0.4795389376 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 8e2a1a2668..0b04624176 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -612,6 +612,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.097508700928051 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3720297364 + - -0.0543318288 + - 0.319157801 + - - 0.7934015551 + - 1.1754949522 + - -0.2083822999 + - - -0.6608713302 + - 1.2827093184 + - 0.2282964504 + - - -1.4472929265 + - 0.0572728526 + - -0.2326274728 + - - -0.7607144827 + - -1.2264381105 + - 0.2283695016 + - - 0.6980131035 + - -1.2345106686 + - -0.2082619552 + - - 2.3597244416 + - -0.093161893 + - 0.1054008798 + - - 0.8358875693 + - 1.2108027496 + - -1.3116430747 + - - 1.3683537618 + - 2.0225066759 + - 0.1698751034 + - - -1.1027774624 + - 2.1970560212 + - -0.1738417829 + - - -0.6927265211 + - 1.3515582659 + - 1.3193732816 + - - -2.4742789341 + - 0.0978815355 + - 0.1362991764 + - - -1.5035183351 + - 0.0593716614 + - -1.3273489618 + - - -1.2737517998 + - -2.1029137542 + - -0.1739555338 + - - -0.7977516373 + - -1.2922062984 + - 1.3194671206 + - - 1.2037554293 + - -2.1246511582 + - 0.1694701547 + - - 0.7376598172 + - -1.2730910688 + - -1.3115663148 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index e863fe71d7..560aaab2c6 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -241,6 +241,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 137.19191426399075 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117715235 + - -9.709e-07 + - -2.6727e-06 + - - -0.1997422716 + - 4.1227e-06 + - 1.46294e-05 + - - -1.478943483 + - -1.789e-06 + - -8.233e-06 + - - 1.6829165981 + - 0.9264968075 + - -1.11713e-05 + - - 1.6829065196 + - -0.9265049844 + - -1.11707e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index f4c040bb78..5db33cfe81 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.37716552737922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.963149271 + - -0.0379415295 + - 0.075012974 + - - 0.674979639 + - 0.748886616 + - -0.0946435877 + - - -0.5568813964 + - -0.1365648352 + - -0.0185578357 + - - -1.7401548989 + - 0.5341399381 + - 0.0677093804 + - - -0.5045136046 + - -1.348281979 + - -0.0389930671 + - - 2.0361791313 + - -0.8206494973 + - -0.6776094365 + - - 1.9960130984 + - -0.5217835694 + - 1.0503659729 + - - 2.8280741979 + - 0.6190145584 + - -0.0157832615 + - - 0.6554757567 + - 1.2527581265 + - -1.0657408593 + - - 0.5910749546 + - 1.5349785054 + - 0.6605197234 + - - -2.5917794258 + - 0.00100455 + - 0.0656715833 + - - -1.7853296657 + - 1.5356720838 + - 0.0496858484 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index 95273131fe..efa0db3e90 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -426,6 +426,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.323583119920798 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2655209351 + - -0.2598409253 + - -1.345e-06 + - - -4.02e-08 + - 0.588665888 + - 1.7742e-06 + - - -1.2655210786 + - -0.2598408939 + - 2.2832e-06 + - - 1.3019487756 + - -0.9050164595 + - -0.8804580231 + - - 1.3024682572 + - -0.9042540398 + - 0.8809912069 + - - 2.1647458229 + - 0.3573549872 + - -0.0005334774 + - - 1.33181e-05 + - 1.2449642739 + - 0.8741914272 + - - -1.3074e-05 + - 1.2449629354 + - -0.8741890717 + - - -2.1647463108 + - 0.3573545939 + - 0.000320791 + - - -1.30235562 + - -0.9043918975 + - -0.8808942388 + - - -1.3020600672 + - -0.9048788069 + - 0.8805551113 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 40cb88b0b3..3c7ed90816 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.363524029592534 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2278643213 + - -0.1619595667 + - 9.33e-08 + - - -0.1351270898 + - 0.4558688975 + - 3.3817e-06 + - - -1.2726161219 + - -0.2218819425 + - -9.06e-08 + - - 1.1672607475 + - -1.2504172327 + - 0.0001062711 + - - 1.7985180261 + - 0.1512359504 + - 0.876962965 + - - 1.7984287062 + - 0.1510662718 + - -0.8770825624 + - - -0.1718262641 + - 1.5419539466 + - -1.6331e-06 + - - -2.2310503629 + - 0.2802993858 + - -7.31e-06 + - - -1.2820575104 + - -1.3063026515 + - 1.9628e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index 4a5ceb21e6..8c02d86c8b 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.883309007854216 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4286110976 + - -0.5021444629 + - 8.92054e-05 + - - 0.544553288 + - 0.7322106143 + - -0.0001427595 + - - -0.9264903433 + - 0.4220317956 + - 0.0001605357 + - - -1.387699848 + - -0.6879444486 + - -0.0001055998 + - - 1.2339851326 + - -1.117088723 + - 0.877808354 + - - 1.2324302762 + - -1.118498004 + - -0.8762852841 + - - 2.4817656127 + - -0.2229476844 + - -0.0010424202 + - - 0.7348131947 + - 1.3713386596 + - -0.8696558398 + - - 0.7351802924 + - 1.3719842352 + - 0.8687999727 + - - -1.5966199781 + - 1.3061794234 + - 0.0005781267 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index c9bfdb9efc..89ce374b8e 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -396,6 +396,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.428639865887344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2186405563 + - -0.2405338016 + - -0.0196910669 + - - -0.0809741861 + - 0.5558329464 + - 0.0259825787 + - - -1.2948458133 + - -0.2963174721 + - -0.0160692358 + - - 1.2743622218 + - -0.9369498496 + - 0.8188730113 + - - 2.0888133873 + - 0.4143282188 + - 0.029735757 + - - 1.2851075267 + - -0.8224571972 + - -0.9401407953 + - - -0.0937154849 + - 1.1752427863 + - 0.9351838115 + - - -0.1062243207 + - 1.2777527642 + - -0.7988498807 + - - -2.2747934669 + - 0.1391785188 + - -0.147589672 + - - -1.230473205 + - -1.3609852777 + - 0.1614541122 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index 0674bcbb93..f613d01f54 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.807643806828292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.4997703278 + - 0.1006356516 + - 0.1474163841 + - - -0.1501645923 + - -0.0439579748 + - -0.4897478712 + - - 1.035281479 + - 0.6144218799 + - 0.0566368883 + - - 0.8209048995 + - -0.7820194397 + - 0.2480077502 + - - -1.3931345978 + - 0.3292230251 + - 1.207861725 + - - -2.0715500809 + - -0.8229909655 + - 0.0495788724 + - - -2.0650520713 + - 0.9026606785 + - -0.3301497702 + - - -0.1475862013 + - -0.2712925728 + - -1.5532396611 + - - 0.9337144461 + - 1.2219763897 + - 0.9506291356 + - - 1.864289956 + - 0.8699816219 + - -0.5945747105 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 26c6567b71..6d86d0464c 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -302,6 +302,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.98698917195461 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2390828655 + - -1.94241e-05 + - -2.7706e-05 + - - -0.2199844385 + - 0.0001538558 + - -7.33315e-05 + - - -1.4175951263 + - -3.21704e-05 + - 1.61004e-05 + - - 1.6234499386 + - -0.0984446326 + - 1.0148835182 + - - 1.6241839232 + - 0.9280270737 + - -0.4221068471 + - - 1.6237004986 + - -0.8300505897 + - -0.5922970181 + - - -2.4803541641 + - -0.0001454194 + - 2.99694e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index 9e8cbedc59..0c68ed2e6f 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -241,6 +241,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.7584471047373 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.27801e-05 + - 0.0001946447 + - -1.2652455275 + - - -4.7004e-06 + - 0.0 + - -0.0 + - - -3.27801e-05 + - -0.0001946447 + - 1.2652455275 + - - 0.0002107816 + - -0.0006347771 + - -2.3278086445 + - - 0.0002107816 + - 0.0006347771 + - 2.3278086445 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index ae30e54d00..7822024626 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -426,6 +426,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.57793166034771 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1356842845 + - 0.7174420158 + - 0.0 + - - 0.00019578 + - 1.4109564048 + - 0.0 + - - -1.1355337155 + - 0.7177419986 + - 0.0 + - - -1.1907931415 + - -0.6683704297 + - 0.0 + - - -0.0001296542 + - -1.376404205 + - 0.0 + - - 1.1905980438 + - -0.6686591213 + - 0.0 + - - 2.049950004 + - 1.3011349297 + - 0.0 + - - -2.0497469649 + - 1.3014853599 + - 0.0 + - - -2.1463365487 + - -1.1751729283 + - 0.0 + - - -0.0002383473 + - -2.4590972621 + - 0.0 + - - 2.1460464939 + - -1.1755464831 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index ccf7d58ee2..6cfa889641 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.0804131878714202 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001718469 + - -1.16375187 + - -0.3590814295 + - - -1.1523877371 + - -0.4460987636 + - 0.175026952 + - - -0.7753929724 + - 1.0212038348 + - -0.0583767467 + - - 0.7720359388 + - 1.0238389601 + - -0.0575209839 + - - 1.1539579719 + - -0.4425636894 + - 0.1743730704 + - - 0.0033197018 + - -2.1387982077 + - -0.0882512149 + - - -2.067569716 + - -0.7388519505 + - -0.3399920005 + - - -1.2934844788 + - -0.6272886922 + - 1.2522439494 + - - -1.156153734 + - 1.3595895794 + - -1.0212427748 + - - -1.195649149 + - 1.6706991952 + - 0.7085969588 + - - 1.1891183569 + - 1.6735653401 + - 0.7109924676 + - - 1.1527983778 + - 1.3651271498 + - -1.0193519081 + - - 1.296718591 + - -0.6240981116 + - 1.2512975933 + - - 2.06959356 + - -0.7319632637 + - -0.3417368157 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index 1c6439af71..dc5bd3286f 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.535416270291336 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2543367093 + - -0.5832930748 + - 0.6115109978 + - - -1.5991926227 + - 0.1775050054 + - -0.5294634898 + - - -0.0915915466 + - 1.043108323 + - -0.0329672278 + - - 1.0550138003 + - -0.307959754 + - -0.0759992176 + - - 2.4556090492 + - 0.0731869208 + - 0.3326024649 + - - 0.7447300558 + - -1.4245929587 + - -0.401829588 + - - -3.1672691813 + - -1.0697351676 + - 0.2633673928 + - - -2.5138169786 + - 0.0866438116 + - 1.4313210445 + - - -1.5832438289 + - -1.3529226088 + - 0.9894402631 + - - -1.3261037943 + - -0.4914160448 + - -1.3440521715 + - - -2.2568328333 + - 0.9505907451 + - -0.926700659 + - - 2.5534338325 + - 1.13777577 + - 0.5362934965 + - - 3.1395129254 + - -0.2162229366 + - -0.4646309958 + - - 2.7193830522 + - -0.4943376516 + - 1.2251694465 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index b397f0740f..35eba10884 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -612,6 +612,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.44047259423924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5960110007 + - -1.276720169 + - 0.7275656601 + - - 1.307091429 + - -0.1611976049 + - -0.2653249303 + - - 2.5061322143 + - 0.7549789865 + - -0.4713807383 + - - -0.094789077 + - 0.8604381244 + - 0.2861995114 + - - -1.4499970766 + - -0.1880621758 + - -0.1627523474 + - - -1.3110598592 + - -1.2544384639 + - -0.7048827745 + - - -2.7997880391 + - 0.3846590672 + - 0.1914213169 + - - 0.7266829978 + - -1.9189316486 + - 0.8558204366 + - - 2.4232958738 + - -1.8909869066 + - 0.364736822 + - - 1.8767303589 + - -0.8636932285 + - 1.6982268109 + - - 0.991794046 + - -0.5916493043 + - -1.2159690584 + - - 2.7968127042 + - 1.237858797 + - 0.4638697001 + - - 3.3573107981 + - 0.1692635564 + - -0.8221180885 + - - 2.2961760991 + - 1.5314069151 + - -1.2066100167 + - - -3.3154033437 + - -0.3244016483 + - 0.8386876474 + - - -2.7232718632 + - 1.3486799103 + - 0.6902406557 + - - -3.3817207365 + - 0.4890026537 + - -0.724188661 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index 36cc1843b8..5d0b31b518 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -192.33183631522147 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.6564598192 + - -0.2209869541 + - 0.4796533918 + - - -1.5074438896 + - -0.0788478688 + - -0.2064790595 + - - -1.201556217 + - -0.797530342 + - -1.1199553368 + - - -0.6975469976 + - 1.0883943853 + - 0.292555225 + - - 0.6967480115 + - 1.0865728006 + - -0.3010528809 + - - 1.5076866012 + - -0.0759528189 + - 0.2073540093 + - - 1.2047745993 + - -0.7844831768 + - 1.1297054175 + - - 2.6541003054 + - -0.226188475 + - -0.4813628803 + - - -3.117226895 + - -0.981049988 + - 0.0947426773 + - - -1.2355196915 + - 1.999591649 + - 0.0227730029 + - - -0.6680741092 + - 1.0431003246 + - 1.3807811071 + - - 1.2339693972 + - 2.000260769 + - -0.0381590782 + - - 0.6674776536 + - 1.0328910604 + - -1.3888765008 + - - 3.1158403441 + - -0.9822812216 + - -0.0898497085 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index 2a7e44d66b..c429b85e62 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.82981051487146 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9557636427 + - -0.2077368087 + - -0.0002914478 + - - 1.8705414073 + - 0.1635209601 + - -1.3485e-06 + - - 0.4761494536 + - 0.6033485428 + - 0.0002380272 + - - -0.4761431772 + - -0.6033269832 + - 0.0002380336 + - - -1.8705397045 + - -0.1635153956 + - -1.3063e-06 + - - -2.9557739423 + - 0.207707215 + - -0.0002914667 + - - 0.3017429178 + - 1.2242006658 + - -0.8784063865 + - - 0.301954364 + - 1.2240548727 + - 0.8790264022 + - - -0.3019422282 + - -1.2240327199 + - 0.8790257065 + - - -0.3017308314 + - -1.2241784075 + - -0.8784057563 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index a1222c1689..36a9181c17 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -148,6 +148,30 @@ calculated_data: symbols: - S - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.95522078595995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0789664439 + - - 0.0 + - 0.0 + - -1.2634631022 + isotopes: + - 32 + - 1 + symbols: + - S + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index 7d5963480b..59916a8370 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -302,6 +302,55 @@ calculated_data: - F - F - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -299.7132735627547 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.4916934875 + - -1.2694350559 + - 0.7785883186 + - - -1.4655140561 + - 0.5585162807 + - -0.0147355791 + - - 0.2654084021 + - 0.7322318719 + - 1.3610406543 + - - 1.4655140561 + - -0.5585162807 + - 0.0147355791 + - - -0.2654084021 + - -0.7322318719 + - -1.3610406543 + - - 0.4916934875 + - 1.2694350559 + - -0.7785883186 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index ca4386355b..b1c7f4e6f8 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -178,6 +178,35 @@ calculated_data: - O - S - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.71136424166339 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2302171867 + - -0.0 + - 0.3632746786 + - - -0.0 + - 0.0 + - -0.3632746786 + - - -1.2302171867 + - -0.0 + - 0.3632746786 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index ad0c1003ab..483ee10eaf 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -148,6 +148,30 @@ calculated_data: symbols: - S - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.4963213484496407 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.493447664 + - - 0.0 + - 0.0 + - -0.986895328 + isotopes: + - 32 + - 16 + symbols: + - S + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index b43240f894..417a78ab86 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -209,6 +209,40 @@ calculated_data: - O - O - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -88.5091050117408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 5.25708e-05 + - - 0.0 + - 0.0 + - -1.4188023517 + - - -1.2287364343 + - 0.0 + - 0.7093486051 + - - 1.2287364343 + - 0.0 + - 0.7093486051 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index f32479e27e..1eaa98a220 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -302,6 +302,55 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -168.51724454394494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0328602712 + - -0.6676624745 + - 0.8389497268 + - - -1.1913e-06 + - 7.947e-06 + - -0.1554959579 + - - -0.6440094243 + - 1.0722529849 + - -0.8210227581 + - - 1.0328671491 + - 0.6675806372 + - 0.839006785 + - - 0.6440031495 + - -1.0721738484 + - -0.8211277273 + - - -1.6883125586 + - -0.0045547844 + - 1.1007544196 + - - 1.6883267954 + - 0.0044492391 + - 1.1007326964 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 45572293ce..f30353f8fa 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -240,6 +240,45 @@ calculated_data: - Cl - Cl - O + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -81.06486354163664 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.1751498859 + - -1.2447937085 + - - -4.661e-07 + - -0.501977542 + - -2.42e-07 + - - -1.5438186071 + - 0.7892391015 + - 4.123e-07 + - - 1.5438205329 + - 0.7892368423 + - 1.6114e-06 + - - -3.1601e-06 + - -1.1751564106 + - 1.244789892 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index 2c23d3067c..cdf7ab492f 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -240,6 +240,45 @@ calculated_data: - Cl - Cl - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.354434637259725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.17032e-05 + - 0.0004870382 + - 0.0002031494 + - - 0.5723232365 + - -1.2178749202 + - 1.1432428885 + - - -1.3518153473 + - 0.8864035998 + - 0.7111312907 + - - 1.3120068634 + - 1.1231668862 + - -0.3689217799 + - - -0.5325000337 + - -0.7918674616 + - -1.4855240991 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index f2ff9382c0..9320e67f57 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -271,6 +271,50 @@ calculated_data: - F - F - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -165.35149632187427 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6583756151 + - 0.0 + - -0.0 + - - -0.6583756151 + - -0.0 + - 0.0 + - - -1.3833919474 + - 1.0990435496 + - 0.0 + - - -1.3833919474 + - -1.0990435496 + - 0.0 + - - 1.3833919474 + - 1.0990435496 + - -0.0 + - - 1.3833919474 + - -1.0990435496 + - -0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index ef8b5a4210..b550996a6f 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -240,6 +240,45 @@ calculated_data: - F - F - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -228.35614976557645 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.00088e-05 + - -8.1335e-06 + - 3.58666e-05 + - - -0.1748534458 + - 0.3591494853 + - -1.2602876869 + - - -0.9332614168 + - 0.5594360335 + - 0.7511247594 + - - -0.0845524647 + - -1.315722646 + - 0.0991177527 + - - 1.1926473214 + - 0.3971425495 + - 0.4100212637 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 47d35d7bb8..8c4e8d8df9 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.69943468196259 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.2573528809 + - -0.1286616252 + - 0.2175500036 + - - -0.8738232937 + - -0.227045468 + - -0.4011191808 + - - -0.0329430772 + - -1.3774906614 + - 0.1415866872 + - - 1.4189978395 + - -1.0562384434 + - -0.1828780826 + - - 1.6523994077 + - 0.3727962507 + - 0.2978330784 + - - 0.1161838047 + - 1.2828496623 + - -0.0755371289 + - - -2.8323032016 + - -1.0328107701 + - 0.0037216428 + - - -2.1821817932 + - -0.0094148237 + - 1.2994810851 + - - -2.8123719904 + - 0.7219015671 + - -0.1787997405 + - - -0.9673174209 + - -0.3312867493 + - -1.4846520967 + - - -0.1658130804 + - -1.4358710805 + - 1.2267765634 + - - -0.3558559609 + - -2.3294829791 + - -0.285732069 + - - 2.1154085576 + - -1.7512705151 + - 0.2892035265 + - - 1.5738517057 + - -1.1095152441 + - -1.2635120299 + - - 2.4880773182 + - 0.852592323 + - -0.20794368 + - - 1.8358970182 + - 0.3994033593 + - 1.3722158267 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index 7009b98b4d..639e750fd3 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.23806918733842 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1731756865 + - -0.7622246189 + - 0.2024743011 + - - 1.2471805243 + - 0.6950352238 + - -0.2255323094 + - - -0.0033930662 + - 1.4389423321 + - 0.2363433907 + - - -1.2505082953 + - 0.6892159454 + - -0.2255126444 + - - -1.1695285081 + - -0.7676482692 + - 0.2024534958 + - - 0.0033118841 + - -1.392675606 + - -0.2881357239 + - - 2.0147061195 + - -1.33561665 + - -0.1854160715 + - - 1.1917922661 + - -0.8288774031 + - 1.3013848603 + - - 2.1507161995 + - 1.1524632224 + - 0.1846382166 + - - 1.3225881022 + - 0.7371152253 + - -1.3159978949 + - - -0.005764809 + - 2.4649034027 + - -0.1363873935 + - - -0.0035037821 + - 1.4974510994 + - 1.3306807693 + - - -2.1561578201 + - 1.142319472 + - 0.1848064182 + - - -1.3262653482 + - 0.7310617613 + - -1.3159651187 + - - -2.0083567572 + - -1.3450233009 + - -0.1853810766 + - - -1.1878072907 + - -0.8343156606 + - 1.3013656791 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index 21f443697b..8062c10802 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.779725975082508 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7081709387 + - 2.06685e-05 + - -0.1662849173 + - - 0.9789212728 + - 1.2726196335 + - 0.2579394431 + - - -0.4218221216 + - 1.360737296 + - -0.3329882735 + - - -1.4871503541 + - -2.47779e-05 + - 0.2005972196 + - - -0.4217703634 + - -1.3607405532 + - -0.3329925109 + - - 0.9789639177 + - -1.272592021 + - 0.2579437587 + - - 2.7173543162 + - 3.5399e-05 + - 0.2511380428 + - - 1.8219578804 + - 1.96233e-05 + - -1.2567841095 + - - 0.9067879296 + - 1.308993434 + - 1.3486192044 + - - 1.5551157535 + - 2.146847691 + - -0.058337886 + - - -0.3761802523 + - 1.3703747882 + - -1.4257219253 + - - -0.9256905055 + - 2.2745010494 + - -0.0173496121 + - - -0.9256176001 + - -2.2745217274 + - -0.0173833503 + - - -0.3761177033 + - -1.3703472884 + - -1.4257255836 + - - 0.9068324332 + - -1.3089724824 + - 1.3486236001 + - - 1.5551815482 + - -2.1468041827 + - -0.0583388953 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index 693667d662..bb8a95869d 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.47447340214804 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4657561414 + - 0.1936454165 + - 0.0423366051 + - - -1.010075889 + - 0.0052392379 + - -0.3579408119 + - - -0.1231894041 + - 1.1631697333 + - 0.0941489072 + - - 1.5959160771 + - 0.5635943326 + - 0.0241019223 + - - 1.1107296957 + - -1.1923734391 + - -0.1117621675 + - - -0.3703010658 + - -1.2455462983 + - 0.2378050582 + - - -2.5605130274 + - 0.2489361122 + - 1.1296952945 + - - -2.8777618283 + - 1.1126678829 + - -0.3774293271 + - - -3.0802943309 + - -0.6376983296 + - -0.3065149779 + - - -0.9408409282 + - -0.0670766651 + - -1.4492655439 + - - -0.2281300659 + - 2.0367935082 + - -0.5478079311 + - - -0.3708093102 + - 1.4539577433 + - 1.1171533414 + - - 1.2859709559 + - -1.5377440311 + - -1.1308984473 + - - 1.7230565266 + - -1.7865819548 + - 0.5638334178 + - - -0.497518788 + - -1.2259857069 + - 1.3248259699 + - - -0.8362596099 + - -2.1595857823 + - -0.1367480985 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index 318c0df54f..2fb5cbbcd7 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.36807264257314 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0017770649 + - -1.2449257948 + - 0.0040424544 + - - -1.1615988717 + - -0.4230832236 + - 0.1319690932 + - - -0.7247170346 + - 0.9906284667 + - -0.2315522108 + - - 0.7294805866 + - 0.9865579794 + - 0.233891036 + - - 1.1588324232 + - -0.4269771075 + - -0.1370770453 + - - -1.5241643111 + - -0.4687228187 + - 1.1650698362 + - - -1.9414794797 + - -0.814042809 + - -0.5229961723 + - - -1.3344575877 + - 1.7551479793 + - 0.2479381144 + - - -0.7747168481 + - 1.1383907875 + - -1.3124872532 + - - 1.3421983753 + - 1.7509099237 + - -0.2420971707 + - - 0.7807394834 + - 1.1279436683 + - 1.3156311698 + - - 1.9446769276 + - -0.8223794522 + - 0.5078235918 + - - 1.5094373386 + - -0.4705976099 + - -1.1746069906 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index f3b8740d4e..e1d6419f24 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.070690986461865 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2730281542 + - -0.7091516874 + - 0.2793795849 + - - 1.2730653165 + - 0.7091264212 + - -0.2793177521 + - - -0.0552545719 + - 1.3294524846 + - 0.1392905998 + - - -1.299295226 + - -6.423e-07 + - 2.97794e-05 + - - -0.0552566216 + - -1.3294318687 + - -0.1393969457 + - - 1.3340528801 + - -0.6721997058 + - 1.3701432953 + - - 2.1167542238 + - -1.298120114 + - -0.0841252556 + - - 2.1167564505 + - 1.2980890201 + - 0.0842767105 + - - 1.3342231302 + - 0.6721577487 + - -1.3700728225 + - - -0.0152732685 + - 1.6812549925 + - 1.170331722 + - - -0.3480151376 + - 2.1606825473 + - -0.4994598498 + - - -0.3480636472 + - -2.160768666 + - 0.4991939722 + - - -0.0152046777 + - -1.681057644 + - -1.1704971638 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index 3b11f61c30..01c558f9a1 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -705,6 +705,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.795719607473409 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.4054917124 + - -0.2242664592 + - 0.3617347075 + - - 1.1506076986 + - 0.4437406893 + - 0.0711723923 + - - 1.3035262756 + - 1.6684198597 + - -0.7029234266 + - - 2.95353e-05 + - -0.2932494569 + - -5.0e-06 + - - -3.56328e-05 + - -1.9583756701 + - 0.0001048924 + - - -1.1505345961 + - 0.443793533 + - -0.0713154648 + - - -2.4053877246 + - -0.2241904235 + - -0.3621020974 + - - -1.3036270578 + - 1.6681906533 + - 0.7032017941 + - - 3.1314545746 + - 0.5335489414 + - 0.6585653584 + - - 2.7850720395 + - -0.768078431 + - -0.5085765471 + - - 2.2712908514 + - -0.9359083584 + - 1.1709744927 + - - 2.0738692344 + - 1.5197502841 + - -1.4647769693 + - - 1.6042485061 + - 2.5078121125 + - -0.0714087645 + - - 0.3747763699 + - 1.91910233 + - -1.2061991657 + - - -2.7851654526 + - -0.7679765688 + - 0.5081398939 + - - -3.1312703322 + - 0.5336556686 + - -0.6590565189 + - - -2.2710573123 + - -0.9358225646 + - -1.1713270946 + - - -0.3748796199 + - 1.9189784314 + - 1.2064285282 + - - -2.0738128018 + - 1.5190934709 + - 1.4651385608 + - - -1.6046640939 + - 2.5076908086 + - 0.0719855893 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index 968b43ef9a..f7bc8f1f8e 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.704610184577788 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.084154219 + - -0.0635097527 + - 0.0 + - - -0.3370372074 + - 0.1274944222 + - -1.1423314707 + - - -1.3277825169 + - -0.1518393197 + - 2.0e-10 + - - -0.3370372074 + - 0.1274944222 + - 1.1423314707 + - - -0.3972082901 + - 1.1447106153 + - -1.5269747865 + - - -0.3455415741 + - -0.5756570245 + - -1.9712268264 + - - -1.6199098535 + - -1.2013359814 + - 0.0 + - - -2.2299157704 + - 0.4604880014 + - 0.0 + - - -0.3972082901 + - 1.1447106153 + - 1.5269747865 + - - -0.3455415741 + - -0.5756570245 + - 1.9712268264 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 53f68339f9..91de228515 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -302,6 +302,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.291015026436042 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7982853674 + - -0.7402507014 + - -4.46303e-05 + - - 0.7984986931 + - 0.7400687526 + - -2.22185e-05 + - - -0.8507315078 + - 0.0001483664 + - 0.000127959 + - - 1.0790356419 + - -1.2482443696 + - 0.9126500031 + - - 1.0788555036 + - -1.2482159769 + - -0.9128106745 + - - 1.0792159139 + - 1.2479806622 + - -0.9127726523 + - - 1.0793959475 + - 1.2479534878 + - 0.912687801 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index 245bff3ef3..c51bbc8b02 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -305,6 +305,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.8445349241647264 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2332194191 + - -1.1005004347 + - 0.0002678524 + - - 0.2741100474 + - 0.0589834418 + - 0.0062839168 + - - -1.3576065122 + - -0.1181601015 + - -0.0001273928 + - - 0.8687038923 + - 1.2633692682 + - -4.21906e-05 + - - 1.9837598871 + - -0.9838291347 + - 0.7852066941 + - - 1.7532737319 + - -1.1375254366 + - -0.9597450665 + - - 0.6961854556 + - -2.0309673651 + - 0.1460729204 + - - 0.294681102 + - 2.088568372 + - -0.0155125774 + - - 1.8688999734 + - 1.359832269 + - 0.0070010322 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index a795c6742a..777a5ead66 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.838955799318555 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1829777521 + - 4.473e-07 + - 0.0 + - - -0.0037348882 + - 1.2293218721 + - 0.0 + - - -1.2620663557 + - 0.7111834895 + - 0.0 + - - -1.2620653455 + - -0.7111843617 + - 0.0 + - - -0.0037330124 + - -1.2293212466 + - 0.0 + - - 0.2867111141 + - 2.2673158956 + - 0.0 + - - -2.1557375398 + - 1.3177483697 + - 0.0 + - - -2.1557331329 + - -1.3177545551 + - 0.0 + - - 0.2867131356 + - -2.2673153867 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 26204f764e..233f85af99 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -333,6 +333,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.470136728977699 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0442661738 + - -1.1418835539 + - 0.0503113027 + - - -0.3110485797 + - 1.2562e-06 + - 1.0181e-06 + - - -1.0442823673 + - 1.1418737796 + - -0.0503061 + - - 1.3460648419 + - 5.2115e-06 + - -4.11e-07 + - - -1.9990265345 + - -1.1421231761 + - -0.2677418975 + - - -0.526394464 + - -1.9971648217 + - -0.0482488471 + - - -1.9990519671 + - 1.1420941571 + - 0.2677196019 + - - -0.5264332393 + - 1.9971713395 + - 0.0482351907 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index b5502b4a87..8b53f9c2c6 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -550,6 +550,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.388455788600137 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8928193076 + - 0.0043657621 + - 0.0001169775 + - - 1.1879844202 + - 1.2010438312 + - 2.62844e-05 + - - -0.1972822638 + - 1.1927071734 + - -0.0001221074 + - - -0.9066263848 + - -0.0064986524 + - -0.0001515358 + - - -0.189788557 + - -1.1972683541 + - -0.0001210801 + - - 1.1989087156 + - -1.1949763209 + - 2.73905e-05 + - - -2.4117096736 + - -0.0024507059 + - 0.0001283529 + - - 2.9752720715 + - 0.0090166815 + - 0.000193637 + - - 1.7209842644 + - 2.1434989444 + - 2.1098e-05 + - - -0.7409966142 + - 2.13091976 + - -0.0002518881 + - - -0.7256247832 + - -2.1394637267 + - -0.0002538349 + - - 1.7381550601 + - -2.1338437437 + - 2.30079e-05 + - - -2.8026968297 + - 0.5167165884 + - -0.8765722377 + - - -2.8086253176 + - -1.0169044801 + - -0.0044270716 + - - -2.802301236 + - 0.5085235758 + - 0.881841598 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index c33264f42a..527af4edaf 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -210,6 +210,40 @@ calculated_data: - Cl - Cl - Cl + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.460617776196624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.71828e-05 + - 0.0005902912 + - -0.2457871199 + - - 0.0733657735 + - -1.678515099 + - 0.0288933306 + - - -1.4916359258 + - 0.7756842162 + - 0.0289289086 + - - 1.4182938639 + - 0.9026225447 + - 0.0289261561 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index 6672a69b5d..7fe7aceb32 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -210,6 +210,40 @@ calculated_data: - F - F - F + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -114.96509527386651 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.16114e-05 + - -2.14207e-05 + - 0.3272718227 + - - 1.103029524 + - -0.5996042036 + - -0.0727336971 + - - -0.0322411006 + - 1.2550487207 + - -0.0727238882 + - - -1.0708161643 + - -0.6554302366 + - -0.0727236298 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index b16ee67ad2..2a2834fa15 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -488,6 +488,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.742728864594736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7442334076 + - 1.1598637459 + - -0.0620509373 + - - -0.0001369811 + - 1.04856e-05 + - 0.3848828254 + - - -1.3768836902 + - 0.064428708 + - -0.0621256363 + - - 0.6326403496 + - -1.2243461382 + - -0.062084718 + - - 0.277464201 + - 2.0694100083 + - 0.3175378234 + - - 1.7646843188 + - 1.1156519408 + - 0.3199126993 + - - 0.7923786649 + - 1.2321428123 + - -1.1630030566 + - - -1.9311705491 + - -0.7939857489 + - 0.3190433471 + - - -1.463677386 + - 0.0682101642 + - -1.1630328537 + - - -1.8483652424 + - 0.9710717587 + - 0.3185444145 + - - 0.6722295526 + - -1.301307865 + - -1.1630467932 + - - 0.0841139694 + - -2.0864733617 + - 0.3190688094 + - - 1.6533609368 + - -1.2744710025 + - 0.3183635816 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index fef55b4f61..98ea1b22ea 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.991426337051263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9487476954 + - -0.8152058517 + - -0.3795311359 + - - -0.73111927 + - 0.0198813176 + - -0.6747089922 + - - 0.586063461 + - -0.2111705818 + - -0.0332922857 + - - -0.2510734018 + - 1.3279215997 + - 0.5006555809 + - - 0.7361951753 + - -1.2971364152 + - 1.0052887955 + - - 1.813596976 + - -0.0122506926 + - -0.8919920893 + - - -2.851647772 + - -0.2814149828 + - -0.6757013979 + - - -2.0315471584 + - -1.0460004741 + - 0.680328897 + - - -1.9116182797 + - -1.7523511972 + - -0.941346943 + - - -0.6685415556 + - 0.35617842 + - -1.7057107854 + - - 1.6159976342 + - -1.1058958306 + - 1.6207622627 + - - 0.8736924141 + - -2.2655737293 + - 0.5152122645 + - - -0.1262437967 + - -1.355651662 + - 1.6640312149 + - - 1.6545456426 + - 0.7816169859 + - -1.6204317637 + - - 2.6744358016 + - 0.2551184537 + - -0.2777679877 + - - 2.0521696171 + - -0.9374782369 + - -1.4244508105 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 89b5df46a2..7ea7dca661 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -240,6 +240,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.87728879743579 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1282670154 + - -0.2386438234 + - 0.1161810031 + - - 1.7038e-06 + - 0.5975344737 + - 4.6483e-06 + - - -1.1282708091 + - -0.2386380042 + - -0.1161844374 + - - 1.2999139819 + - -0.4809932063 + - -0.8067425091 + - - -1.2998972621 + - -0.4810279624 + - 0.8067327979 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index 449225fe12..50d7df8ec4 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -210,6 +210,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.966462840097802 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1394546909 + - -0.1123006834 + - 1.8414e-06 + - - -0.1568992347 + - 0.5410754617 + - -1.601e-06 + - - -1.0897817292 + - -0.2981442025 + - 1.1004e-06 + - - 0.857810184 + - -1.0450446058 + - -1.07262e-05 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index ea5abec014..6c554a446b 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -271,6 +271,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.957567162820588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1774083921 + - -0.1688814889 + - 0.0 + - - -0.0980788242 + - 0.3497062601 + - 0.0 + - - -1.2188863627 + - -0.2271787743 + - 0.0 + - - 2.0329937239 + - 0.4979705871 + - 0.0 + - - 1.3473372454 + - -1.2420115488 + - 0.0 + - - -0.1052174751 + - 1.4765225287 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index fa02f7d72c..466b2979bd 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -272,6 +272,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.42886553140603 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1643238724 + - -0.170745243 + - 0.0 + - - -0.1352916327 + - 0.4070946558 + - 0.0 + - - -1.1612164532 + - -0.2658614025 + - 0.0 + - - 2.050523737 + - 0.4477790389 + - 0.0 + - - 1.2594581327 + - -1.2476318377 + - 0.0 + - - -0.1944436819 + - 1.5086475417 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index d907597b23..23093d78ee 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -240,6 +240,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.457668574908084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.573434508 + - -0.0252026337 + - 0.0 + - - -0.7592501513 + - 0.1941000005 + - 0.0 + - - 1.2935804127 + - 0.8059589976 + - 0.0 + - - 1.078037277 + - -1.009974695 + - 0.0 + - - -1.25672383 + - -0.8093685033 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index 46504e17a8..e2457f1206 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.82967165138445 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0929477473 + - -0.3126345822 + - 0.0 + - - 1.076247212 + - 0.5249024037 + - 0.0 + - - -0.7214587796 + - -0.0446673299 + - 0.0 + - - 1.9546120266 + - -1.3847161708 + - 0.0 + - - 3.1036774215 + - 0.0743772315 + - 0.0 + - - 1.1775980815 + - 1.6000885576 + - 0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index 4add8ff75a..f6886e4d0c 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -271,6 +271,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.372442813872899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6441438184 + - -0.2749002232 + - 0.0001074128 + - - 0.5803576307 + - 0.5028644772 + - 8.1091e-05 + - - -1.0382553548 + - -0.1128953316 + - -0.0002354703 + - - 1.56204655 + - -1.3527057868 + - -7.52098e-05 + - - 2.6300785249 + - 0.1691459058 + - 0.0003179957 + - - 0.6216656374 + - 1.582667004 + - 0.0002582024 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index 38edb8e036..1a51ef21a0 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -426,6 +426,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.2799873774888588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1312167996 + - 0.2246439422 + - 0.2100169741 + - - -0.9237560061 + - 0.203581832 + - -0.3221993681 + - - -0.0396105789 + - -0.8080565099 + - -0.052101769 + - - 1.2841177295 + - -0.4861530842 + - 0.003587892 + - - 1.8025434687 + - 0.7242497932 + - 0.1489651928 + - - -2.832309203 + - 0.9911776951 + - -0.0830720583 + - - -2.4397377213 + - -0.5240150312 + - 0.9261313757 + - - -0.5649183495 + - 0.9358341112 + - -1.0380482704 + - - 1.8896378143 + - -1.3792035167 + - -0.0718420025 + - - 2.8764104127 + - 0.8314288038 + - 0.1723882022 + - - 1.1976713228 + - 1.6112951175 + - 0.2690327605 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index c960b4cd72..2826d96525 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -271,6 +271,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.389342841557905 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1738878798 + - -0.1993499695 + - 0.0 + - - 0.0215253433 + - 0.4337557181 + - 0.0 + - - -1.151803558 + - -0.2228307693 + - 0.0 + - - 1.2207109595 + - -1.2790994505 + - 0.0 + - - 2.0899463623 + - 0.3711738549 + - 0.0 + - - -0.1169046387 + - 1.5069680277 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index 487302fc7d..0ab55b9c76 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -241,6 +241,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 73.8275522475994 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.585205117 + - -0.0295593147 + - 2.1e-09 + - - -0.7031964115 + - 0.1425010225 + - 0.0 + - - 1.2796139588 + - 0.8051259729 + - 0.0 + - - 1.0280375151 + - -1.0264428654 + - 0.0 + - - -1.5997037067 + - -0.4563333543 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 5e1601dd28..686fa86e88 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -210,6 +210,40 @@ calculated_data: - C - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 99.32724332011516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8140806625 + - -1.8775e-06 + - -0.0 + - - -0.4747161156 + - -4.007e-07 + - 0.0 + - - -1.0180819776 + - 0.9408338407 + - -0.0 + - - -1.0181053036 + - -0.9408201714 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index b84f0d2042..8118acfeab 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -178,6 +178,35 @@ calculated_data: - O - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.74472507356402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.1169630038 + - - -0.7626818835 + - -0.0 + - -0.4678520154 + - - 0.7626818835 + - 0.0 + - -0.4678520154 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index a6aceca0e3..d5d3bf7a19 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -271,6 +271,50 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.2040253361779194 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.6605415095 + - 0.0 + - 0.962789983 + - - -1.6333465075 + - 0.0 + - -0.4510445782 + - - 0.6605415095 + - -3.21e-08 + - 0.962789983 + - - 1.6333465075 + - 6.0e-09 + - -0.4510445782 + - - -1.2116577001 + - 0.0 + - 1.8910166032 + - - 1.2116577001 + - 1.92e-08 + - 1.8910166032 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 51608a83fb..746e8a93f2 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -581,6 +581,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.083591766952272 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6609110834 + - -1.2969977331 + - -0.0603533773 + - - -0.6609963419 + - -1.2969642361 + - 0.0603911672 + - - -1.4888609882 + - -0.0424237514 + - 0.1118066902 + - - -0.6888340205 + - 1.1811769335 + - -0.3271796422 + - - 0.6889326498 + - 1.181083456 + - 0.3272671403 + - - 1.4888475584 + - -0.0425033872 + - -0.1119358742 + - - 1.1887514415 + - -2.2432738132 + - -0.119162812 + - - -1.1889191552 + - -2.2431874893 + - 0.1193729339 + - - -2.373105343 + - -0.1640712671 + - -0.5192899704 + - - -1.8675680014 + - 0.1016646207 + - 1.1304357561 + - - -1.233956618 + - 2.0956902387 + - -0.0857706069 + - - -0.56620902 + - 1.1601922764 + - -1.4150477227 + - - 0.5663034027 + - 1.1598266032 + - 1.4151288398 + - - 1.2341521342 + - 2.0955934844 + - 0.0860519335 + - - 1.8673253602 + - 0.101566343 + - -1.13065151 + - - 2.3732261521 + - -0.1642286869 + - 0.5189565346 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index 5461ed8279..71091bd143 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -383,6 +383,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.44897360014856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0732346366 + - -0.0279394691 + - 0.0705839211 + - - -0.8828098885 + - -0.002355437 + - -0.0035059936 + - - -0.1273873009 + - -1.1287551896 + - 0.0488089163 + - - 1.2618616468 + - -0.8146626681 + - -0.1324480057 + - - 1.3967938553 + - 0.6644982109 + - 0.2228419456 + - - 0.0264063746 + - 1.2009241511 + - -0.169609607 + - - 1.8372378752 + - -1.4771067368 + - 0.5094512858 + - - 1.5270720551 + - -1.0097181718 + - -1.1742613137 + - - 2.2242224312 + - 1.1401377636 + - -0.2993924693 + - - 1.556435339 + - 0.7791504151 + - 1.2955846904 + - - -0.0135687713 + - 1.5006930256 + - -1.2196563944 + - - -0.3399353582 + - 2.0299754321 + - 0.4294614661 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 6b8bd78342..53de52b776 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -519,6 +519,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.523276760636115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9079504964 + - 1.1300856876 + - -0.0960634453 + - - 0.0001097363 + - 0.0002336248 + - 0.378195504 + - - 1.4328296223 + - 0.2210895878 + - -0.0960740355 + - - -0.5248555904 + - -1.3511950118 + - -0.0959139278 + - - -1.9311384605 + - 0.9930226065 + - 0.2583217231 + - - -0.5545707106 + - 2.0999290099 + - 0.2590228989 + - - -0.9349825655 + - 1.1642329517 + - -1.1888966579 + - - 0.0001092668 + - 0.0002412078 + - 1.4738353118 + - - 2.095453226 + - -0.5704113001 + - 0.2588744121 + - - 1.8264052762 + - 1.1755672697 + - 0.2584649831 + - - 1.475783947 + - 0.2273318307 + - -1.1889284217 + - - -1.5415943806 + - -1.5296726646 + - 0.2587344665 + - - 0.1046039098 + - -2.1695748517 + - 0.2584870214 + - - -0.5408691389 + - -1.3919493904 + - -1.1887803098 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index f1d93f3d85..e6ac489f02 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -489,6 +489,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.821919372040828 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2617936074 + - 0.6765365172 + - 0.1023303809 + - - -1.05396e-05 + - -0.058414996 + - -0.3512080966 + - - 1.2618514837 + - 0.6764253736 + - 0.1022442996 + - - -6.22087e-05 + - -1.4750355973 + - 0.0997359372 + - - -1.2835537521 + - 1.6941300059 + - -0.2912817199 + - - -2.1614531535 + - 0.16200417 + - -0.2388979885 + - - -1.2989445382 + - 0.7333922766 + - 1.1924665435 + - - -6.6007e-05 + - -0.0526900747 + - -1.4543685646 + - - 1.283747062 + - 1.6939796534 + - -0.2914565244 + - - 1.2990277937 + - 0.7333759183 + - 1.1923754671 + - - 2.1614385762 + - 0.1617456825 + - -0.2389528395 + - - -0.9271602481 + - -2.0216212496 + - 0.2052260402 + - - 0.9270534989 + - -2.0213841671 + - 0.2062744591 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index 8eea47b844..b387dd0e80 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -612,6 +612,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.426427560382955 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0764054784 + - 0.0385599064 + - 0.1024659425 + - - 0.7470675549 + - 0.6832430306 + - -0.2719106239 + - - -0.480130514 + - 0.0031788724 + - 0.3374731801 + - - -1.7428518784 + - 0.7907406542 + - 0.0023008208 + - - -0.6198937531 + - -1.4453539648 + - -0.1217698012 + - - 2.1832939577 + - -0.0325759544 + - 1.1876890802 + - - 2.9158341635 + - 0.6231304058 + - -0.2756841132 + - - 2.1691975502 + - -0.9679630916 + - -0.306952716 + - - 0.7544756536 + - 1.7310233539 + - 0.0435919214 + - - 0.6352301429 + - 0.6936688742 + - -1.3623764189 + - - -0.3543637746 + - 0.0052528151 + - 1.4273876934 + - - -1.6697963335 + - 1.8242965345 + - 0.3461985985 + - - -2.6247693383 + - 0.3426469633 + - 0.4633786989 + - - -1.9060498921 + - 0.809422634 + - -1.0789925425 + - - -0.6948001919 + - -1.493638637 + - -1.2123019227 + - - -1.5210347046 + - -1.9003130701 + - 0.2932666583 + - - 0.2292014401 + - -2.0571618198 + - 0.1834379523 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index 29bb9d89c3..a675a757c7 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -396,6 +396,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.9713412941165 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.001810214 + - -0.1986803524 + - 1.2866660155 + - - 0.0322935527 + - 0.5400522278 + - 0.0 + - - -0.001810214 + - -0.1986803524 + - -1.2866660155 + - - 0.7555568632 + - -0.9899894762 + - 1.3117986776 + - - 0.1630556183 + - 0.4558806759 + - 2.1417420536 + - - -0.9675346883 + - -0.7019139767 + - 1.4405558674 + - - -0.0741942589 + - 1.6158960879 + - 0.0 + - - -0.9675346883 + - -0.7019139767 + - -1.4405558674 + - - 0.1630556183 + - 0.4558806759 + - -2.1417420536 + - - 0.7555568632 + - -0.9899894762 + - -1.3117986776 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index b7245c6a15..7132401062 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -539,6 +539,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.332121380825361 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5164561919 + - -1.0254165858 + - 0.0042855551 + - - 1.2190749199 + - -0.2624717501 + - -0.00671226 + - - 0.0029702767 + - -0.9431338059 + - 0.0010596256 + - - -1.2127313071 + - -0.2734288004 + - 0.0077776874 + - - -2.5143372715 + - -1.02898829 + - -0.005478726 + - - -1.2039538812 + - 1.1201363812 + - 0.0094328221 + - - -0.0060124368 + - 1.8125974138 + - -0.0001472943 + - - 1.2012307825 + - 1.1254205456 + - -0.0093068173 + - - 2.5154613061 + - -1.8147494977 + - -0.7485495104 + - - 2.6819898975 + - -1.4994193172 + - 0.9740175699 + - - 3.361776356 + - -0.3675862921 + - 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calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.86856310045941 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9461800868 + - -0.1194699223 + - -1.0092e-06 + - - 0.5615192246 + - 0.5149957575 + - 3.3584e-06 + - - -0.5615159976 + - -0.5149871765 + - 3.2866e-06 + - - -1.9461827482 + - 0.1194646194 + - -6.202e-07 + - - 2.0871328437 + - -0.7495902732 + - -0.8807340878 + - - 2.7342917386 + - 0.6343459404 + - -0.0002212452 + - - 2.0873052055 + - -0.7492589738 + - 0.8809410194 + - - 0.452756186 + - 1.1638777072 + - 0.8748361272 + - - 0.4527457932 + - 1.1638708777 + - -0.8748329424 + - - -0.4527410216 + - -1.1638559006 + - -0.8748378004 + - - -0.4527468364 + - -1.1638756777 + - 0.8748303354 + - - -2.087252851 + - 0.749388806 + - 0.8808534608 + - - -2.7342810186 + - -0.6343654316 + - -4.23592e-05 + - - -2.0872134326 + - 0.7494432563 + - -0.8808226011 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index c9ba6d29c5..3b7b1bc8ff 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -489,6 +489,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.887449610516384 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.875689532 + - -0.1336968887 + - 0.0112453489 + - - 0.5035810426 + - 0.5243955181 + - -0.0382300279 + - - -0.6362281441 + - -0.4883685719 + - 0.017585719 + - - -1.9852816871 + - 0.1276489808 + - -0.0049430581 + - - 2.0001513601 + - -0.7111297289 + - 0.9298039213 + - - 2.0119433776 + - -0.8178191567 + - -0.8289572394 + - - 2.6762078819 + - 0.6055467162 + - -0.0286040435 + - - 0.3974173946 + - 1.2238922751 + - 0.796152345 + - - 0.4083433679 + - 1.1182921187 + - -0.9512914018 + - - -0.5355306118 + - -1.2008698879 + - -0.8111786518 + - - -0.518720675 + - -1.1023585584 + - 0.9249615941 + - - -2.8694042931 + - -0.4747575527 + - -0.1542213465 + - - -2.1169722626 + - 1.1793295442 + - 0.2093869315 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index b454b1be03..37a8c0580b 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -798,6 +798,135 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.72050620803951 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.8096189371 + - -0.3541499847 + - -1.11291e-05 + - - 2.5450384824 + - 0.4950470125 + - -0.0004706898 + - - 1.2721782941 + - -0.3421720097 + - 0.0003177923 + - - -8.61e-08 + - 0.4950863105 + - 0.0002597869 + - - -1.2721797095 + - -0.3421698141 + - 8.85194e-05 + - - -2.5450401586 + - 0.4950493398 + - 0.0002467252 + - - -3.8096181139 + - -0.3541513692 + - -0.0003599336 + - - 3.8473192431 + - -0.9976090082 + - 0.8815475798 + - - 3.8465613112 + - -0.9996580535 + - -0.8801036201 + - - 4.708819166 + - 0.2629938978 + - -0.0011169097 + - - 2.5424204804 + - 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LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index ee3fef211c..cce09eb2d2 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -705,6 +705,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.81324643792904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.1959737818 + - -0.2082745141 + - -0.0001189081 + - - 1.8752110944 + - 0.5506733313 + - -5.62447e-05 + - - 0.6637513833 + - -0.3730711627 + - 0.0001793481 + - - -0.6637569614 + - 0.3731407787 + - 0.0002251213 + - - -1.8751812913 + - -0.5506514975 + - -3.11766e-05 + - - -3.1959952205 + - 0.208204234 + - -0.0001394591 + - - 4.0499264542 + - 0.4700659664 + - -0.0007072305 + - - 3.278081282 + - -0.8489738036 + - -0.8806905718 + - - 3.2786588703 + - -0.8481764134 + - 0.8809770485 + - - 1.8267159445 + - 1.2063747636 + - -0.8750207343 + - - 1.8269289627 + - 1.2066144847 + - 0.8747402828 + - - 0.710580592 + - -1.0306106034 + - -0.875338942 + - - 0.7107590806 + - -1.0304773605 + - 0.8757871512 + - - -0.7106278813 + - 1.0307386348 + - -0.8752468597 + - - -0.7107502143 + - 1.0304813469 + - 0.8758825584 + - - -1.8268795806 + - -1.2065802913 + - 0.8747736654 + - - -1.8266240045 + - -1.2063632489 + - -0.8749848854 + - - -3.2781722272 + - 0.8488149143 + - -0.8807688438 + - - -3.2787260367 + - 0.8481768206 + - 0.8809007776 + - - -4.0498879592 + - -0.4702122283 + - -0.0006555023 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index e945ab83c6..969b0bf05c 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -891,6 +891,150 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.78577301619619 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.4590837639 + - -0.2567607936 + - -0.0002854412 + - - 3.1623357596 + - 0.5424983358 + - -0.0002194807 + - - 1.9230847657 + - -0.3436221958 + - 0.0002169642 + - - 0.6192142189 + - 0.4433764955 + - 0.0003363884 + - - -0.6192040013 + - -0.4432600413 + - 0.0002877306 + - - -1.9231032443 + - 0.343690015 + - 0.0002693234 + - - -3.1622942207 + - -0.5425160401 + - -0.0001648711 + - - -4.4591135203 + - 0.2566253714 + - -0.0003319142 + - - 5.3335601679 + - 0.3949164877 + - -0.0008818615 + - - 4.5212655834 + - -0.8997072213 + - -0.8808453286 + - - 4.5218704849 + - -0.898908942 + - 0.8808129164 + - - 3.133855583 + - 1.1992504921 + - -0.8752788288 + - - 3.1342061449 + - 1.1996869667 + - 0.8745233293 + - - 1.9498287957 + - -1.0020663054 + - 0.8758868927 + - - 1.9494615513 + - -1.0023562175 + - -0.8752467641 + - - 0.5933479727 + - 1.1018134132 + - -0.8752166059 + - - 0.5934109609 + - 1.1016946182 + - 0.8759793447 + - - -0.5933313656 + - -1.1015896657 + - -0.875346093 + - - -0.5933787608 + - -1.1016893198 + - 0.8758468289 + - - -1.9495518853 + - 1.0024697943 + - -0.8751575175 + - - -1.9498493573 + - 1.0020811434 + - 0.8759786879 + - - -3.1341410883 + - -1.1996514627 + - 0.8746170969 + - - -3.1337235 + - -1.1993192925 + - -0.8751833999 + - - -4.5213543856 + - 0.8994562305 + - -0.8809717738 + - - -4.5219748431 + - 0.8988743145 + - 0.8806876507 + - - -5.3335231879 + - -0.3951419156 + - -0.000856771 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index e9b8c9e1c7..1b3196fc22 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -612,6 +612,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.2956763523939 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.53747575 + - -0.3252049423 + - -5.73259e-05 + - - 1.2729799439 + - 0.5241687655 + - 7.39594e-05 + - - -2.359e-07 + - -0.3126025787 + - 6.1997e-05 + - - -1.2729801639 + - 0.5241692056 + - -6.60657e-05 + - - -2.5374757204 + - -0.325204938 + - 2.437e-06 + - - 3.4367140358 + - 0.2918649262 + - -9.04431e-05 + - - 2.574682951 + - -0.9696346687 + - -0.8809052336 + - - 2.5748165482 + - -0.9697385523 + - 0.8807089145 + - - 1.2703925078 + - 1.181809358 + - -0.8747765877 + - - 1.2704756473 + - 1.181670793 + - 0.875028065 + - - -4.47501e-05 + - -0.9719041605 + - 0.8756117796 + - - 4.45888e-05 + - -0.9719914535 + - -0.875422115 + - - -1.2704618344 + - 1.181852634 + - 0.8747519006 + - - -1.2704053223 + - 1.1816282675 + - -0.875052796 + - - -2.5746159179 + - -0.969944946 + - -0.8806214212 + - - -2.5748809585 + - -0.9694286872 + - 0.8809924569 + - - -3.4367149385 + - 0.291863417 + - -0.0003145313 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index e1bb39e429..b3592b7763 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -736,6 +736,125 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.32290410828064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.7096636631 + - 0.0009573265 + - -0.2392510973 + - - -2.2218867194 + - -0.001853522 + - -0.5631548078 + - - -1.3519773213 + - 7.0971e-05 + - 0.6957013062 + - - 0.1193001517 + - -4.56458e-05 + - 0.3764100446 + - - 0.8101919634 + - -1.1954368444 + - 0.2024126699 + - - 2.1559346412 + - -1.198505699 + - -0.1343660642 + - - 2.8331924217 + - 0.0002622822 + - -0.3048117278 + - - 2.1555077662 + - 1.1988753137 + - -0.1348102225 + - - 0.8098430866 + - 1.1954680953 + - 0.2021943521 + - - -4.3165164554 + - 0.0021877535 + - -1.1451796541 + - - -3.9846162489 + - -0.8793738531 + - 0.3456295431 + - - -3.98093813 + - 0.8825248258 + - 0.3454557354 + - - -1.9674672866 + - 0.8708807019 + - -1.171119781 + - - -1.9696497123 + - -0.8779434421 + - -1.1670176068 + - - -1.597521472 + - 0.8786156005 + - 1.2990538486 + - - -1.5972003208 + - -0.876424737 + - 1.3022939183 + - - 0.2864092691 + - -2.1353561427 + - 0.3384323973 + - - 2.67787637 + - -2.1386702552 + - -0.2609239759 + - - 3.8839487188 + - 0.0003946879 + - -0.565003093 + - - 2.6771725278 + - 2.1391594056 + - -0.2617577613 + - - 0.285848778 + - 2.1352517893 + - 0.3381897103 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 2be31ace0a..bfbeedd4c9 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -513,6 +513,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.79715781190501 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.2426522579 + - 1.3788205078 + - -0.614398731 + - - 2.84313e-05 + - -7.70583e-05 + - 8.69047e-05 + - - -0.7375375689 + - -0.8837891912 + - -1.0063193261 + - - 1.3411339916 + - -0.6424897761 + - 0.3559224091 + - - -0.8462718338 + - 0.1474622395 + - 1.2648398584 + - - -0.7016060471 + - 1.8612330818 + - -0.876725967 + - - 0.7712370481 + - 2.0305903369 + - 0.0849833466 + - - 0.8447981444 + - 1.3011831736 + - -1.5225103662 + - - -0.9248720522 + - -1.8766408941 + - -0.5910563778 + - - -1.7004054274 + - -0.4454277523 + - -1.2783557283 + - - -0.1526411544 + - -1.0060718217 + - -1.9207103403 + - - 1.195794527 + - -1.6317915051 + - 0.7959044761 + - - 1.9669029825 + - -0.7578034821 + - -0.5320001856 + - - 1.8885267101 + - -0.030401697 + - 1.0763351425 + - - -1.8107219262 + - 0.6071618595 + - 1.0373092028 + - - -1.0369726462 + - -0.8255733061 + - 1.7232841691 + - - -0.3400718272 + - 0.7739816766 + - 2.0027559378 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index ef576dd01d..493db51d84 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -395,6 +395,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 123.63766044976111 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7011397052 + - -1.0487720339 + - 0.0 + - - -1.4553012123 + - 0.1311583464 + - 0.0 + - - -0.6180258065 + - 1.2284138348 + - 0.0 + - - 0.6180228229 + - 1.2284042902 + - 0.0 + - - 1.4553049395 + - 0.1311540603 + - 0.0 + - - 0.7011394942 + - -1.0487693476 + - 0.0 + - - -1.2219254662 + - -1.9987618405 + - 0.0 + - - -2.5353986997 + - 0.1339798801 + - 0.0 + - - 2.5354007119 + - 0.1340050869 + - 0.0 + - - 1.2219202587 + - -1.9987580275 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index 61619c06f7..a2281f4ee5 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -489,6 +489,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.71654487421329 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9281527661 + - -0.164856685 + - -0.0336889916 + - - 0.5619267194 + - 0.5069877486 + - 0.0386698087 + - - -0.5747907914 + - -0.4487095424 + - 0.0122460089 + - - -1.9746447973 + - 0.0419963858 + - -0.0274379437 + - - 2.028548883 + - -0.7417926468 + - -0.9543525164 + - - 2.0676098514 + - -0.8498069627 + - 0.8045622447 + - - 2.735101917 + - 0.5676017696 + - -0.0050979795 + - - 0.4549180089 + - 1.2251034813 + - -0.7858086159 + - - 0.5062111833 + - 1.1237865199 + - 0.9497034531 + - - -0.3771180392 + - -1.5036901856 + - 0.154653443 + - - -2.6905247872 + - -0.7673556837 + - -0.1652865283 + - - -2.2473301077 + - 0.5670450264 + - 0.8992448823 + - - -2.1212802905 + - 0.7666012403 + - -0.8363516766 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index 640ede3739..38dee7a645 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -410,6 +410,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.90918366997291 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7027149429 + - 1.3002237045 + - -0.0153009675 + - - 0.0003330872 + - 1.7784e-05 + - 0.1563569875 + - - 1.477883796 + - -0.0418501868 + - -0.0153392924 + - - -0.7751950856 + - -1.2583641796 + - -0.0152933864 + - - -1.6980132021 + - 1.2834286767 + - 0.4339723827 + - - -0.1392221323 + - 2.1254062884 + - 0.4251890059 + - - -0.8425471177 + - 1.5475682384 + - -1.080208758 + - - 1.7625663112 + - -0.0487920738 + - -1.0801145552 + - - 1.9614304277 + - 0.8297473651 + - 0.4309383203 + - - 1.9104983829 + - -0.9408451748 + - 0.428661718 + - - -1.7647239147 + - -1.1885415367 + - 0.4416635742 + - - -0.9365315118 + - -1.4926246896 + - -1.0801344423 + - - -0.2552983719 + - -2.1155098267 + - 0.417492707 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index 86116e40b1..c0e7a61d34 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.4170847304861928 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9517928259 + - -0.078268634 + - 2.96232e-05 + - - 0.5316605348 + - 0.3955440696 + - -6.56014e-05 + - - -0.5316559832 + - -0.3955256616 + - -5.8615e-05 + - - -1.9517961969 + - 0.078259482 + - 3.15704e-05 + - - 2.0030179054 + - -1.1675032962 + - -0.0011634338 + - - 2.4892774194 + - 0.2874796266 + - 0.8778388572 + - - 2.4901001897 + - 0.289466091 + - -0.8764330211 + - - 0.3780826616 + - 1.4728555023 + - -3.90861e-05 + - - -0.3780679366 + - -1.4728358388 + - -4.19736e-05 + - - -2.4899668306 + - -0.2891658159 + - -0.8766468159 + - - -2.4893904309 + - -0.2878442655 + - 0.877623686 + - - -2.0030600609 + - 1.1674924606 + - -0.0007600763 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: From 82c8c12072f0636f3511c5051ad6998e5a38f798 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Mon, 25 May 2020 12:39:05 -0400 Subject: [PATCH 37/75] Add wB97M-V/def2-TZVPD BACs --- input/quantum_corrections/data.py | 86 ++++++++++++++++++++++++++++++- 1 file changed, 85 insertions(+), 1 deletion(-) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 06a0cb1adb..da920c7a8c 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -339,6 +339,54 @@ # Petersson-type bond additivity correction parameters pbac = { + "LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem')": { + 'Br-Br': 0.1958610046250353, + 'Br-C': 0.08342615830647254, + 'Br-Cl': 0.15262164580006665, + 'Br-F': 1.554766957397149, + 'Br-H': 0.5081557501289318, + 'Br-O': -1.2236043316175111, + 'C#C': -2.6349164523184414, + 'C#N': -1.1906643794269727, + 'C#O': -1.2169066048908732, + 'C-C': -0.05280224931801543, + 'C-Cl': 0.09412550983382971, + 'C-F': 1.657136384442864, + 'C-H': -0.01586761480957165, + 'C-N': 0.8464785445254364, + 'C-O': -0.022295634798634844, + 'C-S': -0.1201537369814494, + 'C=C': -0.8020718163585956, + 'C=N': -0.23249839836435446, + 'C=O': -0.6923581569910078, + 'C=S': -1.4039224541066722, + 'Cl-Cl': 0.24706245542077263, + 'Cl-F': 1.5870013888348105, + 'Cl-H': -0.061538610443722774, + 'Cl-N': 0.9215949633998766, + 'Cl-O': -0.10690598725501184, + 'Cl-S': -0.26928317951073, + 'F-F': 0.7076947926501269, + 'F-H': -0.7608076549745562, + 'F-O': 0.6414896651183406, + 'F-S': 1.0255233686038518, + 'H-H': -0.4548842455328711, + 'H-N': 0.32770189779757325, + 'H-O': -0.3482010477866195, + 'H-S': 1.0420963399199659, + 'N#N': 0.446870060585342, + 'N-N': 2.4305267415020237, + 'N-O': 1.0847843547592344, + 'N=N': 1.2304781903332842, + 'N=O': -2.379892376833476, + 'O-O': -0.8522025877305646, + 'O-S': -1.3007885702567272, + 'O=O': -9.628885866255034, + 'O=S': -2.1776302846961637, + 'S-S': 0.14292519243155768, + 'S=S': -3.3100912737119246 + }, + # 'S-H', 'C-S', 'C=S', 'S-S', 'O-S', 'O=S', 'O=S=O' taken from http://hdl.handle.net/1721.1/98155 (both for # 'CCSD(T)-F12/cc-pVDZ-F12' and 'CCSD(T)-F12/cc-pVTZ-F12') "LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')": { @@ -413,7 +461,43 @@ } # Melius-type bond additivity correction parameters -mbac = {} +mbac = { + + "LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem')": { + 'atom_corr': { + 'Br': -1.2684797610740068, + 'C': -0.4174257352393245, + 'Cl': -0.9661365064678925, + 'F': -2.7269618018691286, + 'H': -0.8200512641588867, + 'N': -1.9268795831605057, + 'O': -1.2065799989531332, + 'S': -1.4981603387204314 + }, + 'bond_corr_length': { + 'Br': 1080.374675861722, + 'C': 0.9866591151048302, + 'Cl': 14.168290439224558, + 'F': 53.677336144261815, + 'H': 0.10560986920930937, + 'N': 7.102031391504367, + 'O': 116.712690311844, + 'S': 282.9043317540571 + }, + 'bond_corr_neighbor': { + 'Br': 0.0646368151807638, + 'C': -0.04831303352995286, + 'Cl': 0.014147411281693778, + 'F': 0.05343762573411219, + 'H': 0.011152914014086364, + 'N': -0.23350242741116362, + 'O': -0.10294376619330678, + 'S': -0.07865422498372374 + }, + 'mol_corr': -1.4470179217148968 + }, + +} # Frequency scale factors From 268a1d69a1dfd0df1f6dc7c361cbe5da319c30e4 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Mon, 25 May 2020 14:22:00 -0400 Subject: [PATCH 38/75] Add wB97X-D/def2-TZVP BACs Fitted on reference data without fluorine-containing molecules and without anions. --- input/quantum_corrections/data.py | 72 +++++++++++++++++++++++++++++++ 1 file changed, 72 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index da920c7a8c..58fae13409 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -339,6 +339,47 @@ # Petersson-type bond additivity correction parameters pbac = { + "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": { + 'Br-Br': 0.016045619067636352, + 'Br-C': -1.0401173711203133, + 'Br-Cl': 0.2983927031966531, + 'Br-H': 0.9415811759953474, + 'Br-O': -1.5611232414179237, + 'C#C': -7.22638483094488, + 'C#N': -3.025697788832491, + 'C#O': -7.031708654318713, + 'C-C': -1.2939356753685136, + 'C-Cl': -0.9496033384719503, + 'C-H': 0.18748207622260252, + 'C-N': 0.33806423908535604, + 'C-O': -1.4847965500532676, + 'C-S': -1.680227500725586, + 'C=C': -3.2447299874715707, + 'C=N': -0.935406901068859, + 'C=O': -2.3043966309101966, + 'C=S': -3.4749183307650258, + 'Cl-Cl': 0.39648213676177524, + 'Cl-H': 0.10677101518796661, + 'Cl-N': 0.953874070689174, + 'Cl-O': -1.3793439739818782, + 'Cl-S': -0.5348211607370006, + 'H-H': 0.22480639824807758, + 'H-N': 1.038629931847478, + 'H-O': -1.0042110205565615, + 'H-S': 0.9630019170637759, + 'N#N': -0.780153706091782, + 'N-N': 3.62665588475469, + 'N-O': 0.7831718131424773, + 'N=N': 2.6853663579609024, + 'N=O': -0.849094503813265, + 'O-O': -1.5235846478681454, + 'O-S': -3.2453957184035045, + 'O=O': -9.953519761276839, + 'O=S': -3.4945349305218114, + 'S-S': -1.3155402429488239, + 'S=S': -5.848810185696702 + }, + "LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem')": { 'Br-Br': 0.1958610046250353, 'Br-C': 0.08342615830647254, @@ -463,6 +504,37 @@ # Melius-type bond additivity correction parameters mbac = { + "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": { + 'atom_corr': { + 'Br': -3.500404614452807, + 'C': 0.6043384108781988, + 'Cl': -2.2199867323856046, + 'H': -2.697298969939275, + 'N': -4.813583567105453, + 'O': -3.705141560518769, + 'S': -2.0470365288143086 + }, + 'bond_corr_length': { + 'Br': 3855.3219992167105, + 'C': 5.265929765122098, + 'Cl': 395.15445737554194, + 'H': 7.004552459950368, + 'N': 5.842909193095168, + 'O': 193.62341632004774, + 'S': 346.55692844813734 + }, + 'bond_corr_neighbor': { + 'Br': 0.7022794185349223, + 'C': -0.0675116935249027, + 'Cl': 0.2542743481491643, + 'H': 0.049067908864623394, + 'N': -0.24464250898424794, + 'O': 0.15899890845973066, + 'S': -0.02495699084856554 + }, + 'mol_corr': -3.045051588951062 + }, + "LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem')": { 'atom_corr': { 'Br': -1.2684797610740068, From 192af5bee9fbbe51a15852125d9d4745b3cb64ae Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Mon, 25 May 2020 18:39:53 -0400 Subject: [PATCH 39/75] Add B3LYP-D3BJ/def2-TZVP BACs --- input/quantum_corrections/data.py | 72 +++++++++++++++++++++++++++++++ 1 file changed, 72 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 58fae13409..cea87305dc 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -339,6 +339,47 @@ # Petersson-type bond additivity correction parameters pbac = { + "LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian')": { + 'Br-Br': 0.5185156767091978, + 'Br-C': -0.9577504278588156, + 'Br-Cl': 0.775822683599642, + 'Br-H': 0.4572616416556361, + 'Br-O': 0.2043742691865884, + 'C#C': -5.38720460824316, + 'C#N': -1.4697566930299064, + 'C#O': -8.37401091882317, + 'C-C': -2.7695071290444933, + 'C-Cl': -0.9774345169996838, + 'C-H': 0.05806248235595328, + 'C-N': -0.7840938182617309, + 'C-O': -2.2116962927406383, + 'C-S': -2.4737081990029157, + 'C=C': -2.443173148719635, + 'C=N': -0.8239045314834288, + 'C=O': -2.2192234101953763, + 'C=S': -2.0285045935931953, + 'Cl-Cl': 1.0785419856630345, + 'Cl-H': 0.04915737799971254, + 'Cl-N': 3.7499799567518544, + 'Cl-O': 0.763405809596614, + 'Cl-S': 0.27732415760384654, + 'H-H': 1.909833906261407, + 'H-N': 0.976608941059378, + 'H-O': -1.567801028736581, + 'H-S': 0.5700725801878385, + 'N#N': -1.9800094030561088, + 'N-N': 3.2062861973173673, + 'N-O': 1.3853348209888028, + 'N=N': 3.7974680237792295, + 'N=O': -0.33242521937722463, + 'O-O': 0.3248931710140498, + 'O-S': -3.2896810976569797, + 'O=O': -8.92878449794968, + 'O=S': -4.456237634540539, + 'S-S': -0.5198234606383603, + 'S=S': -3.7746270990364343 + }, + "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": { 'Br-Br': 0.016045619067636352, 'Br-C': -1.0401173711203133, @@ -504,6 +545,37 @@ # Melius-type bond additivity correction parameters mbac = { + "LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian')": { + 'atom_corr': { + 'Br': -2.871729911568782, + 'C': -1.3419167625995925, + 'Cl': -2.9651214556544656, + 'H': -3.114980999128395, + 'N': -4.924326298384489, + 'O': -4.999999999999999, + 'S': -3.3925874022291898 + }, + 'bond_corr_length': { + 'Br': 2631.9637073123527, + 'C': 63.738365607463365, + 'Cl': 581.2291799334001, + 'H': 19.208130319016973, + 'N': 23.89697799951957, + 'O': 260.0614872024786, + 'S': 792.781184185199 + }, + 'bond_corr_neighbor': { + 'Br': 0.22065107274594775, + 'C': 0.09705844364422887, + 'Cl': 0.3473967982906402, + 'H': 0.0061635645102511944, + 'N': -0.10776324055195008, + 'O': 0.1445617604626904, + 'S': 0.11500345710920869 + }, + 'mol_corr': -2.5980867963328214 + }, + "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": { 'atom_corr': { 'Br': -3.500404614452807, From e8d99ddfcf737c2b54378ebb24d5331d20c07755 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Mon, 25 May 2020 15:37:57 -0400 Subject: [PATCH 40/75] Add DLPNO-CCSD(T)/def2-TZVP//wB97X-D/def2-TZVP BACs Fitted on reference data without fluorine-containing molecules and without anions. NormalPNO. --- input/quantum_corrections/data.py | 72 +++++++++++++++++++++++++++++++ 1 file changed, 72 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index cea87305dc..8b02cd4f2c 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -380,6 +380,47 @@ 'S=S': -3.7746270990364343 }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',)))": { + 'Br-Br': -0.3547689067627191, + 'Br-C': -0.4543904814746382, + 'Br-Cl': -0.07302627413413987, + 'Br-H': 1.6975460370847149, + 'Br-O': -1.471102822838629, + 'C#C': -5.831729359702083, + 'C#N': -2.51406808426462, + 'C#O': -2.4114089646190457, + 'C-C': -2.0760003450257245, + 'C-Cl': -0.7893313438167636, + 'C-H': 0.053567940484746474, + 'C-N': -1.6157150573369121, + 'C-O': -1.7139336189171057, + 'C-S': -2.059268815084767, + 'C=C': -4.09124969861493, + 'C=N': -2.4906100662038826, + 'C=O': -2.683456260373795, + 'C=S': -3.5199473387282176, + 'Cl-Cl': 0.14513940970876957, + 'Cl-H': 0.9949309780326345, + 'Cl-N': -0.5989447726914174, + 'Cl-O': -0.5728849630186141, + 'Cl-S': -1.7110599110994906, + 'H-H': 2.2420633723751804, + 'H-N': -0.12763553876237166, + 'H-O': -0.46993285948595703, + 'H-S': 0.9155385392761627, + 'N#N': 1.472143327988522, + 'N-N': -0.11387528606939841, + 'N-O': -2.1250551224160255, + 'N=N': -0.4474833988114753, + 'N=O': -1.0714043137383475, + 'O-O': -1.7136048475662717, + 'O-S': -3.123924956844675, + 'O=O': -5.963363797942465, + 'O=S': -3.752895679048051, + 'S-S': -2.466234634483199, + 'S=S': -4.907887651788898 + }, + "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": { 'Br-Br': 0.016045619067636352, 'Br-C': -1.0401173711203133, @@ -576,6 +617,37 @@ 'mol_corr': -2.5980867963328214 }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',)))": { + 'atom_corr': { + 'Br': -1.1208142416454387, + 'C': -0.759761984637026, + 'Cl': -0.7439329234009516, + 'H': -0.1328201787596902, + 'N': -1.7703648929488864, + 'O': 0.2718273230223588, + 'S': -2.680641023581836 + }, + 'bond_corr_length': { + 'Br': 2006.080088146316, + 'C': 200.59527224856626, + 'Cl': 192.1573909145208, + 'H': 0.11433624891972258, + 'N': 50.416479624122466, + 'O': 24.554651180154544, + 'S': 2002.4888301520427 + }, + 'bond_corr_neighbor': { + 'Br': -0.24521615999188243, + 'C': 0.0096556232345116, + 'Cl': 0.14278739102392546, + 'H': -0.09382231088482801, + 'N': 0.16647480979372034, + 'O': 0.11044912260118399, + 'S': 0.10757092771071239 + }, + 'mol_corr': -0.4710263534748382 + }, + "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": { 'atom_corr': { 'Br': -3.500404614452807, From d2d6d9431d5393941cae44bac65ad3d9bb558dd5 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Mon, 25 May 2020 16:40:22 -0400 Subject: [PATCH 41/75] Add DLPNO-CCSD(T)-F12/cc-pVTZ-F12//wB97M-V/def2-TZVPD BACs TightPNO --- input/quantum_corrections/data.py | 73 +++++++++++++++++++++++++++++++ 1 file changed, 73 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 8b02cd4f2c..823a2692a5 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -380,6 +380,48 @@ 'S=S': -3.7746270990364343 }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',)))": { + 'C#C': -1.0417389384809002, + 'C#N': -0.18997811213150434, + 'C#O': 0.11597961664107714, + 'C-C': -0.0874428175410642, + 'C-Cl': 0.35756758240886416, + 'C-F': 0.6205829581209822, + 'C-H': -0.07483538208032497, + 'C-N': 0.10483919847165243, + 'C-O': -0.22297787183511178, + 'C-S': 0.1404832465782864, + 'C=C': -0.45913593181331386, + 'C=N': -0.6215972359059202, + 'C=O': -0.6263159879358061, + 'C=S': -0.8114169321909457, + 'Cl-Cl': 0.09583452431516075, + 'Cl-F': 0.3664507611788004, + 'Cl-H': 0.37287630516855685, + 'Cl-N': 0.14385756310153153, + 'Cl-O': -0.44981597674284113, + 'Cl-S': 0.38460170657528187, + 'F-F': -0.4981836231875576, + 'F-H': 0.11758523789195863, + 'F-O': -1.0986502231981488, + 'F-S': 0.9647209073295073, + 'H-H': -0.47236174775511974, + 'H-N': -0.22649067211716103, + 'H-O': -0.07562933770900222, + 'H-S': 0.9073212171759294, + 'N#N': 0.40151149779116896, + 'N-N': 0.850874207833184, + 'N-O': -0.42947725200427334, + 'N=N': 0.37600825315112596, + 'N=O': -1.9562351875057598, + 'O-O': -1.500224679745408, + 'O-S': -0.6174870980141091, + 'O=O': -4.494140521331516, + 'O=S': -0.17591534884630283, + 'S-S': 0.20052268818794297, + 'S=S': -1.8902601269101473 + }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',)))": { 'Br-Br': -0.3547689067627191, 'Br-C': -0.4543904814746382, @@ -617,6 +659,37 @@ 'mol_corr': -2.5980867963328214 }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',)))": { + 'atom_corr': { + 'C': -0.3821870761810326, + 'Cl': -0.5635119135371978, + 'F': -1.2161685479466757, + 'H': -0.5486956411113301, + 'N': -1.3844264459694926, + 'O': -0.42173634712354335, + 'S': -0.5977405924400462 + }, + 'bond_corr_length': { + 'C': 2.5499355433408896e-20, + 'Cl': 7.167682714394459, + 'F': 115.84884251044593, + 'H': 0.020872501855810188, + 'N': 7.80750691722819, + 'O': 80.83435781994227, + 'S': 10.317954375843414 + }, + 'bond_corr_neighbor': { + 'C': -0.01831237685033945, + 'Cl': -0.12201701986677872, + 'F': 0.02667428939998246, + 'H': 0.03065782957509031, + 'N': 0.004004157940874455, + 'O': -0.037794888079462276, + 'S': -0.13845488076414272 + }, + 'mol_corr': -0.9282505817816508 + }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',)))": { 'atom_corr': { 'Br': -1.1208142416454387, From f1133cfe53efe3d52a92110d11979260a0b4674f Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Mon, 25 May 2020 16:48:17 -0400 Subject: [PATCH 42/75] Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD BACs TightPNO --- input/quantum_corrections/data.py | 73 +++++++++++++++++++++++++++++++ 1 file changed, 73 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 823a2692a5..710a21ef35 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -380,6 +380,48 @@ 'S=S': -3.7746270990364343 }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',)))": { + 'C#C': -1.756875490417629, + 'C#N': -0.7910748130090758, + 'C#O': -0.3561622578251047, + 'C-C': -0.532777968807306, + 'C-Cl': 0.3839557624854567, + 'C-F': 0.06047319228098636, + 'C-H': -0.08913044484855878, + 'C-N': -0.4925240800863085, + 'C-O': -0.910834642190212, + 'C-S': 0.03792163671788884, + 'C=C': -1.0436942758183232, + 'C=N': -1.144498230892254, + 'C=O': -1.290098834270545, + 'C=S': -0.8152840616847224, + 'Cl-Cl': 0.1305534856935172, + 'Cl-F': 0.6000247256961817, + 'Cl-H': 0.48616831967622787, + 'Cl-N': -0.04998410524204344, + 'Cl-O': -0.4229320348083118, + 'Cl-S': 1.09797306578115, + 'F-F': -0.7495565788415806, + 'F-H': 0.5277056723384845, + 'F-O': -1.3253990742158896, + 'F-S': 0.6675443759031244, + 'H-H': -0.010066131029286067, + 'H-N': -0.38410161078823923, + 'H-O': -0.24242289671270353, + 'H-S': 1.0398027744830538, + 'N#N': 0.8345805799170924, + 'N-N': 0.31355605986304547, + 'N-O': -1.194149176390521, + 'N=N': -0.045645561818263396, + 'N=O': -2.01290308953839, + 'O-O': -2.13543778284453, + 'O-S': -0.8420123742257197, + 'O=O': -4.428877728186617, + 'O=S': 0.10454618546073133, + 'S-S': 0.2680328516552689, + 'S=S': -1.0258630305973666 + }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',)))": { 'C#C': -1.0417389384809002, 'C#N': -0.18997811213150434, @@ -659,6 +701,37 @@ 'mol_corr': -2.5980867963328214 }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',)))": { + 'atom_corr': { + 'C': -1.1303244112178317, + 'Cl': -0.6916868408502033, + 'F': -0.5472566236302432, + 'H': -0.5668743519282876, + 'N': -1.2943080692710867, + 'O': 0.3414764655701705, + 'S': -2.039105925103035 + }, + 'bond_corr_length': { + 'C': 63.448757861684975, + 'Cl': 3.4201559481603134e-21, + 'F': 1.4492621129066053e-25, + 'H': 0.032837915485316886, + 'N': 6.455481215190162, + 'O': 5.098389438242963e-29, + 'S': 703.5308421980434 + }, + 'bond_corr_neighbor': { + 'C': -0.013449553939336986, + 'Cl': -0.06782548501870386, + 'F': 0.05931201643106704, + 'H': 0.06513467634802346, + 'N': 0.05192633216797187, + 'O': 0.036407584364074555, + 'S': -0.1735290682409047 + }, + 'mol_corr': -1.034988562496322 + }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',)))": { 'atom_corr': { 'C': -0.3821870761810326, From 623ec3a94f0e2414b9f2c91adb67fc089a5bf926 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Wed, 27 May 2020 16:42:06 -0400 Subject: [PATCH 43/75] Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD BACs NormalPNO --- input/quantum_corrections/data.py | 73 +++++++++++++++++++++++++++++++ 1 file changed, 73 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 710a21ef35..f260058988 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -339,6 +339,48 @@ # Petersson-type bond additivity correction parameters pbac = { + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',)))": { + 'C#C': -1.8809858243575, + 'C#N': -0.8815633180197873, + 'C#O': -0.6289055371994579, + 'C-C': -0.6313184180355716, + 'C-Cl': 0.20506551750787366, + 'C-F': -0.08442970874883365, + 'C-H': -0.06879513047270383, + 'C-N': -0.5586789938167999, + 'C-O': -1.0204079798619372, + 'C-S': -0.34294495991280005, + 'C=C': -1.1840521668409254, + 'C=N': -1.1503663619494995, + 'C=O': -1.6126462042362875, + 'C=S': -1.8150097366144733, + 'Cl-Cl': 0.25067042064305295, + 'Cl-F': 0.9343985981312972, + 'Cl-H': 0.2745155200047158, + 'Cl-N': -0.07166700318347963, + 'Cl-O': -0.5118116587256177, + 'Cl-S': 0.422147961624741, + 'F-F': -0.6912144548070561, + 'F-H': 0.42743853854365454, + 'F-O': -1.7056068509234503, + 'F-S': 0.7659902001989186, + 'H-H': 0.0202473635657149, + 'H-N': -0.2744958158744846, + 'H-O': -0.1639175312572552, + 'H-S': 0.645720684834329, + 'N#N': 0.8055842721640124, + 'N-N': 0.1799746493068582, + 'N-O': -1.3820408316063708, + 'N=N': -0.08473563935713535, + 'N=O': -2.256018202142908, + 'O-O': -2.331592864330181, + 'O-S': -1.026842195765298, + 'O=O': -4.754221564294066, + 'O=S': 0.10775770960222222, + 'S-S': -0.5992483105093566, + 'S=S': -2.2823274317290143 + }, + "LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian')": { 'Br-Br': 0.5185156767091978, 'Br-C': -0.9577504278588156, @@ -670,6 +712,37 @@ # Melius-type bond additivity correction parameters mbac = { + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',)))": { + 'atom_corr': { + 'C': -0.13618588897638187, + 'Cl': -1.0202909242030385, + 'F': -1.310938248692034, + 'H': -0.8863475219299282, + 'N': -1.802329701164756, + 'O': -0.5939237246646104, + 'S': -0.21597431861839964 + }, + 'bond_corr_length': { + 'C': 1.1236131324991416, + 'Cl': 9.250484012840152, + 'F': 130.9730937067238, + 'H': 0.34412298658240625, + 'N': 10.580584596772654, + 'O': 97.32054526429285, + 'S': 8.963262765640016e-37 + }, + 'bond_corr_neighbor': { + 'C': 0.0010750106772896397, + 'Cl': -0.043617241563568034, + 'F': 0.10313508761471367, + 'H': 0.003313809586782813, + 'N': 0.07321134185228698, + 'O': 0.034284973076121925, + 'S': -0.1596291616167065 + }, + 'mol_corr': -1.2892400629268028 + }, + "LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian')": { 'atom_corr': { 'Br': -2.871729911568782, From 5c5a98dd398d9bda2ad37d5775b6d43c49b5a2d4 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Wed, 27 May 2020 17:04:12 -0400 Subject: [PATCH 44/75] Add DLPNO-CCSD(T)-F12/cc-pVTZ-F12//wB97M-V/def2-TZVPD BACs NormalPNO --- input/quantum_corrections/data.py | 73 +++++++++++++++++++++++++++++++ 1 file changed, 73 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index f260058988..de1437ca3e 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -339,6 +339,48 @@ # Petersson-type bond additivity correction parameters pbac = { + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',)))": { + 'C#C': -0.9952393577480061, + 'C#N': -0.21670408478225422, + 'C#O': 0.08584143921783394, + 'C-C': -0.06383852159915943, + 'C-Cl': 0.1811303534132533, + 'C-F': 0.4689290057963229, + 'C-H': -0.05769272935605165, + 'C-N': 0.11187111971803186, + 'C-O': -0.1950053472722554, + 'C-S': -0.22423573364290136, + 'C=C': -0.434739278594919, + 'C=N': -0.6069121063625295, + 'C=O': -0.5819720516967676, + 'C=S': -1.6777875548451746, + 'Cl-Cl': 0.2602805433930088, + 'Cl-F': 1.1977077936265417, + 'Cl-H': 0.14080025124600937, + 'Cl-N': -0.03565133829176556, + 'Cl-O': -0.31876250793438815, + 'Cl-S': -0.08250391784877557, + 'F-F': -0.7052874467288989, + 'F-H': 0.5088069611601611, + 'F-O': -1.1715289986733404, + 'F-S': 0.8409641852483484, + 'H-H': -0.5090509328796105, + 'H-N': -0.1830816795252867, + 'H-O': 0.056316828775832536, + 'H-S': 0.5259974694588669, + 'N#N': 0.29959908061441387, + 'N-N': 0.8300450116878976, + 'N-O': -0.37333841475485446, + 'N=N': 0.28369958177637694, + 'N=O': -2.14757940107408, + 'O-O': -1.6076480204170003, + 'O-S': -0.6840233114920843, + 'O=O': -5.056631239388305, + 'O=S': 0.031913927897726, + 'S-S': -0.5254496256224851, + 'S=S': -2.7452116139981637 + }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',)))": { 'C#C': -1.8809858243575, 'C#N': -0.8815633180197873, @@ -712,6 +754,37 @@ # Melius-type bond additivity correction parameters mbac = { + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',)))": { + 'atom_corr': { + 'C': -1.416920566293708, + 'Cl': -0.4200559299675974, + 'F': -0.2993477558592458, + 'H': -0.600459687190157, + 'N': -0.7476120199894484, + 'O': 0.6801789919340411, + 'S': -0.9373017954157762 + }, + 'bond_corr_length': { + 'C': 77.50625137536059, + 'Cl': 63.531108990774214, + 'F': 7.612715257261074e-17, + 'H': 1.176870012661965, + 'N': 6.953591468748732, + 'O': 1.177890858065914e-17, + 'S': 700.8342186840581 + }, + 'bond_corr_neighbor': { + 'C': -0.0356621803391651, + 'Cl': -0.046233300650657234, + 'F': -0.026152571967311487, + 'H': 0.12578893100791433, + 'N': -0.002803669157031435, + 'O': -0.05988253241309233, + 'S': -0.1349775614811328 + }, + 'mol_corr': -0.5762389263082766 + }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',)))": { 'atom_corr': { 'C': -0.13618588897638187, From a5eacaa8e7aba07c6ce614cbb8f9c197369ad545 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Wed, 27 May 2020 17:52:47 -0400 Subject: [PATCH 45/75] Add wB97M-V/def2-TZVP BACs Fitted on reference data without fluorine-containing molecules and without anions. --- input/quantum_corrections/data.py | 72 +++++++++++++++++++++++++++++++ 1 file changed, 72 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index de1437ca3e..131309d358 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -339,6 +339,47 @@ # Petersson-type bond additivity correction parameters pbac = { + "LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem')": { + 'Br-Br': 0.12883478274287885, + 'Br-C': -0.150030250962165, + 'Br-Cl': 0.12285796401693849, + 'Br-H': 0.6540969617674097, + 'Br-O': -1.1582528732790545, + 'C#C': -4.748712039948744, + 'C#N': -2.0665880339508202, + 'C#O': -2.057520673483758, + 'C-C': -0.6725999001509286, + 'C-Cl': -0.06527363707880929, + 'C-H': 0.05562827091211855, + 'C-N': 0.4440243026501112, + 'C-O': -0.27952034032707135, + 'C-S': -0.4037485090125749, + 'C=C': -2.050572602612211, + 'C=N': -0.7651823847170863, + 'C=O': -0.9589155446625549, + 'C=S': -1.7560291368147039, + 'Cl-Cl': 0.37369510583772764, + 'Cl-H': -0.12256884341346819, + 'Cl-N': 0.8993489069647221, + 'Cl-O': -0.06451520407346098, + 'Cl-S': 0.21961266720279804, + 'H-H': 0.3322563608529926, + 'H-N': 0.5384834163563573, + 'H-O': -0.30250996255851864, + 'H-S': 1.2990380895838174, + 'N#N': 0.6398826224795257, + 'N-N': 2.2893826067208063, + 'N-O': 1.1647309212826926, + 'N=N': 1.158973366276253, + 'N=O': -2.003462090716991, + 'O-O': -0.36083119662182433, + 'O-S': -1.0586430830495528, + 'O=O': -9.787297094731814, + 'O=S': -2.0867984872066594, + 'S-S': 0.11403843016877874, + 'S=S': -4.248907677734486 + }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',)))": { 'C#C': -0.9952393577480061, 'C#N': -0.21670408478225422, @@ -754,6 +795,37 @@ # Melius-type bond additivity correction parameters mbac = { + "LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem')": { + 'atom_corr': { + 'Br': -1.2994941498489196, + 'C': 1.485589630298389, + 'Cl': -0.885497073736691, + 'H': -1.277975959905759, + 'N': -1.3381571569260102, + 'O': -1.4810010154090956, + 'S': -0.9448929015832052 + }, + 'bond_corr_length': { + 'Br': 1840.421180262182, + 'C': 3.364621581449355, + 'Cl': 93.3859593172456, + 'H': 3.227837776164252, + 'N': 17.346752846534777, + 'O': 150.1005669526723, + 'S': 329.8957846521883 + }, + 'bond_corr_neighbor': { + 'Br': 0.14354691695386906, + 'C': -0.04852442504083006, + 'Cl': -0.007011907639231679, + 'H': 0.09120540077765624, + 'N': -0.19375527951006943, + 'O': -0.04698250213294315, + 'S': -0.09827674794826893 + }, + 'mol_corr': -0.8364492191467792 + }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',)))": { 'atom_corr': { 'C': -1.416920566293708, From aa88e3b4ce234ab721f5a5ff79736bf93ab12cdb Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Fri, 15 May 2020 16:55:42 -0400 Subject: [PATCH 46/75] Update atom enthalpies for H, C, N, O, F, Cl, Br, I with data from ATcT --- input/quantum_corrections/data.py | 26 ++++++++++++-------------- 1 file changed, 12 insertions(+), 14 deletions(-) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 131309d358..a7eb151740 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -34,31 +34,29 @@ # Atom energy corrections to reach gas-phase reference state # Experimental enthalpy of formation at 0 K, 1 bar for gas phase -# See Gaussian thermo whitepaper at http://gaussian.com/thermo/ -# Note: These values are relatively old and some improvement may be possible by using newer values -# (particularly for carbon). -# However, care should be taken to ensure that they are compatible with the BAC values (if BACs are used) +# Data from the Active Thermochemical Tables (version 1.122g) +# Care should be taken that these values are compatible with the BAC values (if BACs are used) # He, Ne, K, Ca, Ti, Cu, Zn, Ge, Br, Kr, Rb, Ag, Cd, Sn, I, Xe, Cs, Hg, and Pb are taken from CODATA # Codata: Cox, J. D., Wagman, D. D., and Medvedev, V. A., CODATA Key Values for Thermodynamics, Hemisphere # Publishing Corp., New York, 1989. (http://www.science.uwaterloo.ca/~cchieh/cact/tools/thermodata.html) -atom_hf = {'H': 51.63, 'He': -1.481, - 'Li': 37.69, 'Be': 76.48, 'B': 136.2, 'C': 169.98, 'N': 112.53, 'O': 58.99, 'F': 18.47, 'Ne': -1.481, - 'Na': 25.69, 'Mg': 34.87, 'Al': 78.23, 'Si': 106.6, 'P': 75.42, 'S': 65.66, 'Cl': 28.59, - 'K': 36.841, 'Ca': 41.014, 'Ti': 111.2, 'Cu': 79.16, 'Zn': 29.685, 'Ge': 87.1, 'Br': 25.26, +atom_hf = {'H': 51.6334, 'He': -1.481, + 'Li': 37.69, 'Be': 76.48, 'B': 136.2, 'C': 170.028, 'N': 112.471, 'O': 58.9971, 'F': 18.464, 'Ne': -1.481, + 'Na': 25.69, 'Mg': 34.87, 'Al': 78.23, 'Si': 106.6, 'P': 75.42, 'S': 65.66, 'Cl': 28.5901, + 'K': 36.841, 'Ca': 41.014, 'Ti': 111.2, 'Cu': 79.16, 'Zn': 29.685, 'Ge': 87.1, 'Br': 28.1821, 'Kr': -1.481, - 'Rb': 17.86, 'Ag': 66.61, 'Cd': 25.240, 'Sn': 70.50, 'I': 24.04, 'Xe': -1.481, + 'Rb': 17.86, 'Ag': 66.61, 'Cd': 25.240, 'Sn': 70.50, 'I': 25.6111, 'Xe': -1.481, 'Cs': 16.80, 'Hg': 13.19, 'Pb': 15.17} # Thermal contribution to enthalpy for the atoms reported by Gaussian thermo whitepaper # This will be subtracted from the corresponding value in atom_hf to produce an enthalpy used in calculating # the enthalpy of formation at 298 K -atom_thermal = {'H': 1.01, 'He': 1.481, - 'Li': 1.1, 'Be': 0.46, 'B': 0.29, 'C': 0.25, 'N': 1.04, 'O': 1.04, 'F': 1.05, 'Ne': 1.481, - 'Na': 1.54, 'Mg': 1.19, 'Al': 1.08, 'Si': 0.76, 'P': 1.28, 'S': 1.05, 'Cl': 1.1, - 'K': 1.481, 'Ca': 1.481, 'Ti': 1.802, 'Cu': 1.481, 'Zn': 1.481, 'Ge': 1.768, 'Br': 1.481, +atom_thermal = {'H': 1.012, 'He': 1.481, + 'Li': 1.1, 'Be': 0.46, 'B': 0.29, 'C': 0.2512, 'N': 1.036, 'O': 1.037, 'F': 1.055, 'Ne': 1.481, + 'Na': 1.54, 'Mg': 1.19, 'Al': 1.08, 'Si': 0.76, 'P': 1.28, 'S': 1.054, 'Cl': 1.097, + 'K': 1.481, 'Ca': 1.481, 'Ti': 1.802, 'Cu': 1.481, 'Zn': 1.481, 'Ge': 1.768, 'Br': 2.930, 'Kr': 1.481, - 'Rb': 1.481, 'Ag': 1.481, 'Cd': 1.481, 'Sn': 1.485, 'I': 1.481, 'Xe': 1.481, + 'Rb': 1.481, 'Ag': 1.481, 'Cd': 1.481, 'Sn': 1.485, 'I': 1.577, 'Xe': 1.481, 'Cs': 1.481, 'Hg': 1.481, 'Pb': 1.481} # Spin orbit correction (SOC) in Hartrees From 8dfb351eaafcddfd466f2e14adcd6183892778cb Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Thu, 21 May 2020 18:19:27 -0400 Subject: [PATCH 47/75] Add new fitted atom energies Add energies for DLPNO methods, B3LYP-D3BJ/def2-TZVP, wB97X-D/def2-TZVP, and wB97M-V/def2-TZVP. --- input/quantum_corrections/data.py | 81 +++++++++++++++++++++++++++++++ 1 file changed, 81 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index a7eb151740..d57e36737d 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -72,6 +72,87 @@ # Atomic energies atom_energies = { + + "LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))": { + 'H': -0.495120313966199, + 'C': -37.778093385262565, + 'N': -54.50593880634087, + 'O': -74.97031066806414, + 'F': -99.62122592786801, + 'S': -397.63892486619716, + 'Cl': -459.65754747581127, + 'Br': -2572.6616119496057 + }, + + "LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))": { + 'H': -0.499271332870507, + 'C': -37.78035847712249, + 'N': -54.51658215786608, + 'O': -74.98507401946902, + 'F': -99.6400162523877, + 'S': -397.65365372589673, + 'Cl': -459.67474665853644 + }, + "LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',))": { + 'H': -0.4992954866849927, + 'C': -37.78051571097156, + 'N': -54.51730376585899, + 'O': -74.98569618373061, + 'F': -99.6403937442908, + 'S': -397.6543929284361, + 'Cl': -459.67859358474846 + }, + "LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))": { + 'H': -0.500033623708364, + 'C': -37.78438841108071, + 'N': -54.523924288269974, + 'O': -74.99756159439208, + 'F': -99.65896394490674, + 'S': -397.66715992966283, + 'Cl': -459.6937861504422 + }, + "LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))": { + 'H': -0.5000040360065064, + 'C': -37.78475070198012, + 'N': -54.524530329963675, + 'O': -74.99813676030882, + 'F': -99.65901604019733, + 'S': -397.66794827125074, + 'Cl': -459.69651783412957 + }, + + "LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian')": { + 'H': -0.5010929786112164, + 'C': -37.86564131254798, + 'N': -54.60589708581987, + 'O': -75.09767460743954, + 'F': -99.7683619387686, + 'S': -398.1345106984206, + 'Cl': -460.16503888886285, + 'Br': -2574.1443474092116 + }, + + "LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": { + 'H': -0.5006557872395984, + 'C': -37.8470621030192, + 'N': -54.58499594718283, + 'O': -75.0725240612682, + 'F': -99.73955550924293, + 'S': -398.11055304016924, + 'Cl': -460.1467876783654, + 'Br': -2574.1745335954856 + }, + + "LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem')": { + 'H': -0.4927360492667605, + 'C': -37.8496721908121, + 'N': -54.59325884742653, + 'O': -75.07650052379734, + 'F': -99.7408472067375, + 'S': -398.0812825325984, + 'Cl': -460.1106984630151, + 'Br': -2573.9706200243604 + }, "LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem')": { 'H': -0.49338216995809725, 'C': -37.84772407774059, From 7c652d532d52cd1955914bb88a3560239a52b719 Mon Sep 17 00:00:00 2001 From: Duminda Date: Fri, 5 Jun 2020 15:47:54 -0400 Subject: [PATCH 48/75] Add DLPNO-CCSD(T)/def2-TZVP//wb97xd/def2-SVP BACs --- input/quantum_corrections/data.py | 72 +++++++++ input/reference_sets/main/(E)-Diazene.yml | 40 ++++- .../main/(Methylamino)methyl.yml | 63 +++++++- .../main/(Methylthio)cyclopentane.yml | 113 ++++++++++++- .../main/(Methylthio)ethane.yml | 78 ++++++++- .../reference_sets/main/(R)-(-)-2-Butanol.yml | 93 ++++++++++- input/reference_sets/main/(Z)-2-Pentene.yml | 89 +++++++++++ .../main/1-(Methylthio)butane.yml | 110 ++++++++++++- input/reference_sets/main/1-Butanethiol.yml | 91 ++++++++++- input/reference_sets/main/1-Butene.yml | 80 +++++++++- input/reference_sets/main/1-Butyne.yml | 70 +++++++- input/reference_sets/main/1-Hydroxyethyl.yml | 56 ++++++- .../main/1-Methyl-1H-Pyrrole.yml | 79 +++++++++ .../main/1-Methylcyclopentene.yml | 96 ++++++++++- input/reference_sets/main/1-Methylethenyl.yml | 60 ++++++- input/reference_sets/main/1-Pentanethiol.yml | 108 ++++++++++++- input/reference_sets/main/1-Pentanol.yml | 106 ++++++++++++- input/reference_sets/main/1-Propanethiol.yml | 78 ++++++++- input/reference_sets/main/1-Propanol.yml | 78 ++++++++- input/reference_sets/main/1-Propenyl.yml | 60 ++++++- .../reference_sets/main/1-Propynyl anion.yml | 46 +++++- input/reference_sets/main/1-Propynyl.yml | 44 +++++ .../reference_sets/main/11-Dichloroethane.yml | 60 ++++++- .../reference_sets/main/11-Dichloroethene.yml | 46 +++++- .../reference_sets/main/11-Difluoroethane.yml | 60 ++++++- .../reference_sets/main/11-Difluoroethene.yml | 46 +++++- .../main/11-Dimethoxyethane.yml | 96 ++++++++++- .../main/111-Trichloroethane.yml | 62 +++++++- input/reference_sets/main/12-Butadiene.yml | 66 +++++++- .../reference_sets/main/12-Butanediamine.yml | 106 ++++++++++++- .../reference_sets/main/12-Diaminopropane.yml | 91 ++++++++++- .../reference_sets/main/12-Dichloroethane.yml | 58 ++++++- .../main/12-Difluoroacetylene.yml | 40 ++++- .../reference_sets/main/12-Difluoroethane.yml | 58 ++++++- .../main/12-Dimethoxyethane.yml | 98 +++++++++++- .../reference_sets/main/12-Ethanedithiol.yml | 68 +++++++- .../main/12-Propadienyl anion.yml | 57 ++++++- .../main/13-Benzodithiole-2-thione.yml | 86 +++++++++- input/reference_sets/main/13-Butadiene.yml | 66 +++++++- input/reference_sets/main/13-Butadiyne.yml | 48 +++++- .../main/13-Dithiane-2-thione.yml | 70 +++++++- .../reference_sets/main/13-Propanedithiol.yml | 79 +++++++++ input/reference_sets/main/135-Triazine.yml | 61 ++++++- input/reference_sets/main/135-Trioxane.yml | 76 ++++++++- .../reference_sets/main/14-Butanedithiol.yml | 96 ++++++++++- .../main/14-Difluorobenzene.yml | 78 ++++++++- input/reference_sets/main/14-Dioxane.yml | 88 +++++++++- input/reference_sets/main/15-Hexadiene.yml | 100 +++++++++++- input/reference_sets/main/1H-124-Triazole.yml | 58 ++++++- input/reference_sets/main/1H-Imidazole.yml | 65 +++++++- input/reference_sets/main/1H-Pyrazole.yml | 61 ++++++- .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Bromoethanol.yml | 59 +++++++ input/reference_sets/main/2-Butanethiol.yml | 91 ++++++++++- input/reference_sets/main/2-Butyne.yml | 68 +++++++- .../reference_sets/main/2-Butynedinitrile.yml | 48 +++++- input/reference_sets/main/2-Chlorobutane.yml | 86 +++++++++- input/reference_sets/main/2-Chloroethanol.yml | 63 +++++++- input/reference_sets/main/2-Hydroxyethyl.yml | 58 ++++++- .../reference_sets/main/2-Methoxypropane.yml | 93 ++++++++++- .../main/2-Methyl-1-butanethiol.yml | 108 ++++++++++++- .../main/2-Methyl-1-propanamine.yml | 98 +++++++++++- .../main/2-Methyl-1-propanethiol.yml | 93 ++++++++++- .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 108 ++++++++++++- .../main/2-Methyl-2-(methylthio)propane.yml | 108 ++++++++++++- .../main/2-Methyl-2-butanethiol.yml | 112 ++++++++++++- .../main/2-Methyl-2-propanamine.yml | 98 +++++++++++- .../main/2-Methyl-2-propanethiol.yml | 93 ++++++++++- .../main/2-Methyl-2H-tetrazole.yml | 66 +++++++- .../main/2-Methylpropanamide.yml | 89 +++++++++++ .../reference_sets/main/2-Methylthiophene.yml | 78 ++++++++- input/reference_sets/main/2-Propanethiol.yml | 80 +++++++++- input/reference_sets/main/2-Propanol.yml | 76 ++++++++- input/reference_sets/main/2-Propynyl.yml | 48 +++++- input/reference_sets/main/2-Propynylidyne.yml | 2 +- .../main/22-Dimethyl-1-propanethiol.yml | 110 ++++++++++++- input/reference_sets/main/23-Butanedione.yml | 76 ++++++++- .../main/23-Dihydrothiophene.yml | 71 ++++++++- .../reference_sets/main/23-Dimethylbutane.yml | 114 +++++++++++++ .../main/25-Dihydrothiophene.yml | 75 ++++++++- .../main/3-Ethylsulphinyl-1-propene.yml | 107 ++++++++++++- .../main/3-Methyl-1-butanethiol.yml | 110 ++++++++++++- .../main/3-Methyl-2-butanethiol.yml | 108 ++++++++++++- .../main/3-Methyl-2-butanone.yml | 104 +++++++++++- .../main/3-Methylenepentane.yml | 106 ++++++++++++- .../reference_sets/main/3-Methylisoxazole.yml | 75 ++++++++- .../reference_sets/main/3-Methylthiophene.yml | 74 +++++++++ .../main/34-Dihydro-2H-pyran.yml | 84 ++++++++++ .../main/4-Methylene-2-oxetanone.yml | 70 +++++++- .../reference_sets/main/4-Methylthiazole.yml | 77 ++++++++- .../main/4-Thiazolecarbonitrile.yml | 63 +++++++- .../main/45-Dihydro-2-methyl-oxazole.yml | 87 +++++++++- .../reference_sets/main/5-Methylisoxazole.yml | 71 ++++++++- input/reference_sets/main/Acetaldehyde.yml | 49 ++++++ input/reference_sets/main/Acetaldoxime.yml | 65 +++++++- input/reference_sets/main/Acetic acid.yml | 58 ++++++- input/reference_sets/main/Acetone.yml | 64 ++++++++ input/reference_sets/main/Acetonyl.yml | 65 +++++++- input/reference_sets/main/Acetyl chloride.yml | 53 ++++++- input/reference_sets/main/Acetyl.yml | 46 +++++- input/reference_sets/main/Acetylene.yml | 40 ++++- input/reference_sets/main/Adamantane.yml | 150 +++++++++++++++++- input/reference_sets/main/Allene.yml | 55 ++++++- input/reference_sets/main/Allyl.yml | 54 +++++++ input/reference_sets/main/Amidogen.yml | 31 +++- input/reference_sets/main/Aminomethyl.yml | 46 +++++- input/reference_sets/main/Aminomethylium.yml | 48 +++++- input/reference_sets/main/Ammonia.yml | 36 ++++- input/reference_sets/main/Ammonium.yml | 41 ++++- input/reference_sets/main/Aniline.yml | 88 +++++++++- input/reference_sets/main/Anisole.yml | 100 +++++++++++- input/reference_sets/main/Azanide.yml | 33 +++- input/reference_sets/main/Benzaldehyde.yml | 92 ++++++++++- input/reference_sets/main/Benzene.yml | 76 ++++++++- input/reference_sets/main/Benzenethiol.yml | 81 +++++++++- input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 114 +++++++++++-- .../main/Bicyclo1.1.0butane.yml | 66 +++++++- .../main/Bromine monochloride.yml | 24 +++ .../main/Bromine monofluoride.yml | 28 +++- .../reference_sets/main/Bromine monoxide.yml | 26 ++- .../main/Bromodifluoromethane.yml | 39 +++++ .../main/Bromotrichloromethane.yml | 41 ++++- .../main/Bromotrifluoromethane.yml | 43 ++++- input/reference_sets/main/Butanamide.yml | 93 ++++++++++- input/reference_sets/main/Carbon dioxide.yml | 35 +++- .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 32 +++- input/reference_sets/main/Carbonic acid.yml | 46 +++++- .../main/Carbonoxidesulfide.yml | 33 +++- .../reference_sets/main/Chlorine fluoride.yml | 32 +++- .../reference_sets/main/Chlorine monoxide.yml | 24 +++ .../main/Chloro hypochlorite.yml | 31 +++- input/reference_sets/main/Chloroacetylene.yml | 36 ++++- input/reference_sets/main/Chlorobenzene.yml | 78 ++++++++- .../reference_sets/main/Chlorodioxidanyl.yml | 4 +- input/reference_sets/main/Chloroethane.yml | 64 +++++++- input/reference_sets/main/Chloroform.yml | 41 ++++- input/reference_sets/main/Chloroformyl.yml | 31 +++- input/reference_sets/main/Chloromethane.yml | 39 +++++ input/reference_sets/main/Chloromethyl.yml | 36 ++++- input/reference_sets/main/Chloromethylene.yml | 34 +++- .../main/Chlorooxy hypochlorite.yml | 36 ++++- .../main/Chlorotrifluoromethane.yml | 43 ++++- input/reference_sets/main/Cyanato.yml | 33 +++- input/reference_sets/main/Cyanic acid.yml | 38 ++++- input/reference_sets/main/Cyanic fluoride.yml | 29 ++++ input/reference_sets/main/Cyanide.yml | 26 ++- .../reference_sets/main/Cyanogen chloride.yml | 2 +- input/reference_sets/main/Cyclobutane.yml | 76 ++++++++- input/reference_sets/main/Cyclobutene.yml | 68 +++++++- input/reference_sets/main/Cyclobutylamine.yml | 86 +++++++++- input/reference_sets/main/Cyclohexane.yml | 112 ++++++++++++- input/reference_sets/main/Cyclohexanone.yml | 103 +++++++++++- input/reference_sets/main/Cyclopentadiene.yml | 71 ++++++++- .../reference_sets/main/Cyclopentanamine.yml | 105 +++++++++++- input/reference_sets/main/Cyclopentane.yml | 91 ++++++++++- .../reference_sets/main/Cyclopentanethiol.yml | 94 +++++++++++ input/reference_sets/main/Cyclopentene.yml | 83 +++++++++- .../reference_sets/main/Cycloprop-1-enyl.yml | 46 +++++- .../reference_sets/main/Cycloprop-2-enyl.yml | 48 +++++- input/reference_sets/main/Cyclopropane.yml | 61 ++++++- .../main/Cyclopropanecarbonitrile.yml | 68 +++++++- input/reference_sets/main/Cyclopropene.yml | 49 ++++++ .../main/Cyclopropenylidene.yml | 41 ++++- input/reference_sets/main/Diazenyl.yml | 33 +++- input/reference_sets/main/Diazynium.yml | 35 +++- input/reference_sets/main/Dibromine.yml | 30 +++- input/reference_sets/main/Dibromophosgene.yml | 40 ++++- input/reference_sets/main/Dichlorine.yml | 26 ++- .../reference_sets/main/Dichloroacetylene.yml | 40 ++++- input/reference_sets/main/Dichloromethane.yml | 43 ++++- input/reference_sets/main/Dichloromethyl.yml | 34 ++++ .../reference_sets/main/Dichloromethylene.yml | 32 +++- .../reference_sets/main/Diethyl sulfoxide.yml | 98 +++++++++++- .../main/Diethylhydroxylamine.yml | 107 ++++++++++++- input/reference_sets/main/Difluorine.yml | 26 ++- .../main/Difluorodichloromethane.yml | 45 +++++- .../reference_sets/main/Difluorodioxidane.yml | 36 ++++- .../reference_sets/main/Difluoromethylene.yml | 34 +++- .../reference_sets/main/Difluorophosgene.yml | 40 ++++- .../main/Dihydro-2-(3H)-thiophenone.yml | 76 ++++++++- .../main/Dihydro-3-(2H)-thiophenone.yml | 76 ++++++++- input/reference_sets/main/Dihydrogen.yml | 28 +++- .../reference_sets/main/Dimethoxymethane.yml | 83 +++++++++- .../main/Dimethyl disulfide.yml | 66 +++++++- .../main/Dimethyl ester sulfurous acid.yml | 76 ++++++++- input/reference_sets/main/Dimethyl ether.yml | 63 +++++++- .../reference_sets/main/Dimethyl sulfate.yml | 85 +++++++++- .../reference_sets/main/Dimethyl sulfide.yml | 63 +++++++- .../main/Dimethyl sulfoxide.yml | 68 +++++++- input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen dioxide.yml | 6 +- .../main/Dinitrogen pentoxide.yml | 55 ++++++- .../main/Dinitrogen tetraoxide.yml | 46 +++++- .../main/Dinitrogen trioxide.yml | 43 ++++- input/reference_sets/main/Dinitrogen.yml | 26 ++- input/reference_sets/main/Dioxidanide.yml | 29 ++++ input/reference_sets/main/Dioxidanyl.yml | 33 +++- input/reference_sets/main/Dioxirane.yml | 41 ++++- input/reference_sets/main/Dioxygen.yml | 30 +++- input/reference_sets/main/Dioxymethyl.yml | 45 +++++- .../reference_sets/main/Disulfur monoxide.yml | 31 +++- input/reference_sets/main/Disulfur.yml | 36 ++++- input/reference_sets/main/Ethane.yml | 56 ++++++- .../reference_sets/main/Ethanedithioamide.yml | 70 +++++++- input/reference_sets/main/Ethanethiol.yml | 61 ++++++- input/reference_sets/main/Ethanol.yml | 63 +++++++- input/reference_sets/main/Ethenol.yml | 51 +++++- input/reference_sets/main/Ethoxide.yml | 58 ++++++- input/reference_sets/main/Ethoxy.yml | 4 +- .../main/Ethoxyacetonitrile.yml | 81 +++++++++- input/reference_sets/main/Ethoxyethene.yml | 81 +++++++++- input/reference_sets/main/Ethyl acetate.yml | 92 ++++++++++- input/reference_sets/main/Ethyl bromide.yml | 56 ++++++- .../main/Ethyl methyl sulfite.yml | 95 ++++++++++- .../main/Ethyl propyl sulfide.yml | 104 ++++++++++++ input/reference_sets/main/Ethyl.yml | 53 ++++++- input/reference_sets/main/Ethylbenzene.yml | 106 ++++++++++++- .../reference_sets/main/Ethylcyclobutane.yml | 106 ++++++++++++- input/reference_sets/main/Ethylene glycol.yml | 70 +++++++- input/reference_sets/main/Ethylene.yml | 46 +++++- input/reference_sets/main/Ethylenediamine.yml | 76 ++++++++- input/reference_sets/main/Ethylidene.yml | 54 ++++++- input/reference_sets/main/Ethylidyne.yml | 49 +++++- input/reference_sets/main/Ethynol anion.yml | 48 +++++- input/reference_sets/main/Fluoroacetylene.yml | 36 ++++- input/reference_sets/main/Fluorobenzene.yml | 78 ++++++++- .../reference_sets/main/Fluorodioxidanyl.yml | 31 +++- input/reference_sets/main/Fluoroethane.yml | 56 ++++++- input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 33 +++- input/reference_sets/main/Fluoromethylene.yml | 32 +++- .../reference_sets/main/Fluoromethylidyne.yml | 28 +++- input/reference_sets/main/Fluorooxidanyl.yml | 28 +++- .../main/Formaldehyde cation.yml | 16 +- input/reference_sets/main/Formaldehyde.yml | 42 ++++- input/reference_sets/main/Formate.yml | 38 ++++- input/reference_sets/main/Formic acid.yml | 49 +++++- input/reference_sets/main/Formyl anion.yml | 39 ++++- input/reference_sets/main/Formyl chloride.yml | 36 ++++- input/reference_sets/main/Formyl fluoride.yml | 34 ++++ input/reference_sets/main/Formyl.yml | 29 ++++ input/reference_sets/main/Formyloxidanyl.yml | 36 ++++- input/reference_sets/main/Fulminic acid.yml | 34 ++++ input/reference_sets/main/Fulvene.yml | 82 +++++++++- input/reference_sets/main/Furan.yml | 61 ++++++- input/reference_sets/main/Glyoxal.yml | 50 +++++- input/reference_sets/main/Hydrazine.yml | 44 +++++ .../main/Hydrazinecarbothioamide.yml | 68 +++++++- input/reference_sets/main/Hydrazino.yml | 45 +++++- input/reference_sets/main/Hydrazoic acid.yml | 38 ++++- .../reference_sets/main/Hydrogen bromide.yml | 26 ++- .../reference_sets/main/Hydrogen chloride.yml | 26 ++- .../reference_sets/main/Hydrogen cyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen fluoride.yml | 24 +++ .../main/Hydrogen isocyanide.yml | 35 +++- .../reference_sets/main/Hydrogen peroxide.yml | 46 +++++- .../reference_sets/main/Hydrogen sulfide.yml | 35 +++- input/reference_sets/main/Hydroxide.yml | 28 +++- input/reference_sets/main/Hydroxyformyl.yml | 38 ++++- input/reference_sets/main/Hydroxyl.yml | 28 +++- input/reference_sets/main/Hydroxylamine.yml | 45 +++++- input/reference_sets/main/Hydroxymethyl.yml | 43 ++++- .../reference_sets/main/Hydroxymethylene.yml | 35 +++- .../reference_sets/main/Hydroxymethylium.yml | 41 ++++- .../main/Hydroxyoxomethylium.yml | 36 ++++- input/reference_sets/main/Hypobromite.yml | 26 ++- .../reference_sets/main/Hypobromous acid.yml | 31 +++- .../reference_sets/main/Hypochlorous acid.yml | 33 +++- .../reference_sets/main/Hypoflorous acid.yml | 37 ++++- input/reference_sets/main/Hypofluorite.yml | 26 ++- input/reference_sets/main/Imidogen.yml | 26 ++- input/reference_sets/main/Iminomethyl.yml | 38 ++++- input/reference_sets/main/Isobutene.yml | 78 ++++++++- input/reference_sets/main/Isocyanic acid.yml | 40 ++++- .../reference_sets/main/Isofulminic acid.yml | 40 ++++- input/reference_sets/main/Isoprene.yml | 83 +++++++++- input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 51 +++++- .../main/Metadifluorobenzene.yml | 80 +++++++++- input/reference_sets/main/Methane.yml | 41 ++++- input/reference_sets/main/Methanethiol.yml | 44 +++++ input/reference_sets/main/Methanide.yml | 38 ++++- input/reference_sets/main/Methanimine.yml | 45 +++++- input/reference_sets/main/Methanol.yml | 44 +++++ input/reference_sets/main/Methoxide.yml | 45 +++++- input/reference_sets/main/Methoxy.yml | 41 ++++- .../main/Methoxyacetonitrile.yml | 68 +++++++- input/reference_sets/main/Methyl bromide.yml | 43 ++++- input/reference_sets/main/Methyl fluoride.yml | 41 ++++- input/reference_sets/main/Methyl formate.yml | 60 ++++++- .../main/Methyl hydroperoxide.yml | 53 ++++++- input/reference_sets/main/Methyl nitrate.yml | 60 ++++++- input/reference_sets/main/Methyl nitrite.yml | 55 ++++++- .../main/Methyl propyl ether.yml | 95 ++++++++++- input/reference_sets/main/Methyl.yml | 38 ++++- .../main/Methylamidogen anion.yml | 46 +++++- input/reference_sets/main/Methylamidogen.yml | 50 +++++- input/reference_sets/main/Methylamine.yml | 53 ++++++- .../main/Methylcyclopentane.yml | 106 ++++++++++++- .../main/Methylene fluoride.yml | 49 +++++- input/reference_sets/main/Methylene.yml | 39 ++++- .../reference_sets/main/Methyleneamidogen.yml | 38 ++++- input/reference_sets/main/Methylidyne.yml | 26 ++- input/reference_sets/main/Methylium.yml | 36 ++++- .../main/Methylperoxy anion.yml | 44 +++++ input/reference_sets/main/Methylperoxy.yml | 50 +++++- input/reference_sets/main/Methylthiirane.yml | 72 ++++++++- input/reference_sets/main/Nitrate.yml | 36 ++++- input/reference_sets/main/Nitric acid.yml | 41 ++++- input/reference_sets/main/Nitric oxide.yml | 30 +++- input/reference_sets/main/Nitrilomethyl.yml | 28 +++- input/reference_sets/main/Nitrite.yml | 33 +++- input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 31 +++- input/reference_sets/main/Nitromethane.yml | 53 ++++++- input/reference_sets/main/Nitronium.yml | 33 +++- input/reference_sets/main/Nitrooxidanyl.yml | 38 ++++- .../reference_sets/main/Nitrosyl chloride.yml | 33 +++- .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 34 ++++ input/reference_sets/main/Nitrous oxide.yml | 31 +++- input/reference_sets/main/Nitroxyl.yml | 40 ++++- input/reference_sets/main/Nitryl chloride.yml | 36 ++++- input/reference_sets/main/Octasulfur.yml | 64 +++++++- .../main/Orthodifluorobenzene.yml | 76 ++++++++- input/reference_sets/main/Oxetane.yml | 68 +++++++- input/reference_sets/main/Oxirane.yml | 51 +++++- input/reference_sets/main/Oxoethenyl.yml | 36 ++++- input/reference_sets/main/Oxomethylium.yml | 37 ++++- input/reference_sets/main/Oxonium.yml | 36 ++++- .../reference_sets/main/Oxygen difluoride.yml | 33 +++- input/reference_sets/main/Ozone.yml | 31 +++- .../main/Peroxyhypochlorous acid.yml | 34 ++++ .../main/Peroxynitrous acid.yml | 39 +++++ input/reference_sets/main/Phenide.yml | 71 ++++++++- input/reference_sets/main/Phenol.yml | 85 +++++++++- input/reference_sets/main/Phenolate.yml | 6 +- input/reference_sets/main/Phenoxy.yml | 76 ++++++++- input/reference_sets/main/Phenyl.yml | 73 ++++++++- input/reference_sets/main/Phenylethene.yml | 98 +++++++++++- input/reference_sets/main/Phenylium.yml | 69 ++++++++ input/reference_sets/main/Phosgene.yml | 34 ++++ input/reference_sets/main/Piperidine.yml | 99 ++++++++++++ .../reference_sets/main/Propadienylidene.yml | 44 ++++- input/reference_sets/main/Propanamide.yml | 78 ++++++++- input/reference_sets/main/Propane.yml | 75 ++++++++- input/reference_sets/main/Propene.yml | 61 ++++++- input/reference_sets/main/Propionaldehyde.yml | 66 +++++++- input/reference_sets/main/Propyl.yml | 68 +++++++- input/reference_sets/main/Propylene oxide.yml | 66 +++++++- input/reference_sets/main/Propyne.yml | 53 ++++++- input/reference_sets/main/Propynylidene.yml | 41 ++++- input/reference_sets/main/Pyridine.yml | 73 ++++++++- input/reference_sets/main/Pyrrolidine.yml | 86 +++++++++- .../main/S-Ethyl thioacetate.yml | 88 +++++++++- .../main/S-Isopropyl thioacetate.yml | 103 +++++++++++- input/reference_sets/main/Succinic acid.yml | 86 +++++++++- input/reference_sets/main/Succinonitrile.yml | 70 +++++++- input/reference_sets/main/Sulfanyl.yml | 28 +++- .../main/Sulfur Hexafluoride.yml | 49 ++++++ input/reference_sets/main/Sulfur dioxide.yml | 33 +++- input/reference_sets/main/Sulfur monoxide.yml | 24 +++ input/reference_sets/main/Sulfur trioxide.yml | 40 ++++- input/reference_sets/main/Sulfuric acid.yml | 55 ++++++- .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 41 ++++- .../main/Tetrafluoroethylene.yml | 46 +++++- .../main/Tetrafluoromethane.yml | 47 +++++- .../main/Tetrahydro-2-methylthiophene.yml | 98 +++++++++++- .../main/Tetrahydro-2H-pyran.yml | 100 +++++++++++- .../main/Tetrahydro-2H-thiopyran.yml | 100 +++++++++++- .../main/Tetrahydro-3-methylthiophene.yml | 102 +++++++++++- input/reference_sets/main/Tetrahydrofuran.yml | 83 +++++++++- .../main/Tetrahydrothiophene.yml | 85 +++++++++- .../main/Tetramethylthiourea.yml | 118 +++++++++++++- input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thiirane.yml | 51 +++++- input/reference_sets/main/Thioacetamide.yml | 61 ++++++- input/reference_sets/main/Thiophene.yml | 65 +++++++- input/reference_sets/main/Thiourea.yml | 54 +++++++ input/reference_sets/main/Toluene.yml | 91 ++++++++++- input/reference_sets/main/Trichloromethyl.yml | 34 ++++ input/reference_sets/main/Trifluoromethyl.yml | 42 ++++- input/reference_sets/main/Trimethylamine.yml | 81 +++++++++- .../reference_sets/main/Trimethylthiirane.yml | 94 +++++++++++ input/reference_sets/main/Trioxidane.yml | 43 ++++- input/reference_sets/main/Trioxidanyl.yml | 36 ++++- input/reference_sets/main/Vinoxide.yml | 60 ++++++- input/reference_sets/main/Vinoxy.yml | 46 +++++- input/reference_sets/main/Vinyl anion.yml | 53 ++++++- input/reference_sets/main/Vinyl bromide.yml | 48 +++++- input/reference_sets/main/Vinyl chloride.yml | 44 +++++ input/reference_sets/main/Vinyl ether.yml | 75 ++++++++- input/reference_sets/main/Vinyl fluoride.yml | 50 +++++- input/reference_sets/main/Vinyl.yml | 43 ++++- input/reference_sets/main/Vinylidene.yml | 45 +++++- input/reference_sets/main/Water.yml | 35 +++- .../main/cis-12-Dichloroethene.yml | 48 +++++- input/reference_sets/main/cyclohexene.yml | 96 ++++++++++- .../main/gammaButyrolactone.yml | 4 +- input/reference_sets/main/iso-Butane.yml | 86 +++++++++- input/reference_sets/main/iso-Butyl.yml | 81 +++++++++- input/reference_sets/main/iso-Pentane.yml | 101 +++++++++++- input/reference_sets/main/iso-Propyl.yml | 72 ++++++++- input/reference_sets/main/meta-Xylene.yml | 4 +- input/reference_sets/main/n-Butane.yml | 90 ++++++++++- input/reference_sets/main/n-Butyl.yml | 79 +++++++++ input/reference_sets/main/n-Heptane.yml | 131 ++++++++++++++- input/reference_sets/main/n-Hexane.yml | 116 +++++++++++++- input/reference_sets/main/n-Octane.yml | 148 ++++++++++++++++- input/reference_sets/main/n-Pentane.yml | 103 +++++++++++- .../reference_sets/main/n-Propyl benzene.yml | 119 ++++++++++++++ input/reference_sets/main/neo-Pentane.yml | 101 +++++++++++- input/reference_sets/main/o-Benzyne.yml | 70 +++++++- input/reference_sets/main/sec-Butyl.yml | 83 +++++++++- input/reference_sets/main/t-Butyl.yml | 83 +++++++++- input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 420 files changed, 24299 insertions(+), 790 deletions(-) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index d57e36737d..c1ec105251 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -418,6 +418,47 @@ # Petersson-type bond additivity correction parameters pbac = { + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',)))": { + 'Br-Br': -0.2870880330716341, + 'Br-C': -0.4478244666388548, + 'Br-Cl': 0.01837965082522075, + 'Br-H': 1.6780662633351326, + 'Br-O': -1.301571848215788, + 'C#C': -5.633874730579925, + 'C#N': -2.350388264540849, + 'C#O': -2.335340001589028, + 'C-C': -2.0453036348643705, + 'C-Cl': -0.7937283757778072, + 'C-H': 0.060425951533927366, + 'C-N': -1.651911129849335, + 'C-O': -1.796575976909021, + 'C-S': -2.0064816208335787, + 'C=C': -4.027654792752827, + 'C=N': -2.468988776355673, + 'C=O': -2.7113274393461415, + 'C=S': -3.4249096030317427, + 'Cl-Cl': 0.23762115749830404, + 'Cl-H': 0.9576358955354785, + 'Cl-N': -0.5462426893162307, + 'Cl-O': -0.5947482611382665, + 'Cl-S': -1.9524146070719532, + 'H-H': 2.1991874131397684, + 'H-N': -0.10477615687090823, + 'H-O': -0.4804520793569034, + 'H-S': 0.8890697618555344, + 'N#N': 1.7172710606758559, + 'N-N': -0.23525051157489782, + 'N-O': -2.3357975143561958, + 'N=N': -0.3724056990519406, + 'N=O': -1.012867200400173, + 'O-O': -1.9265283393618704, + 'O-S': -3.290481766296215, + 'O=O': -6.1544835261552135, + 'O=S': -3.712702079003568, + 'S-S': -2.4197555320429056, + 'S=S': -4.631694904246286 + }, + "LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem')": { 'Br-Br': 0.12883478274287885, 'Br-C': -0.150030250962165, @@ -874,6 +915,37 @@ # Melius-type bond additivity correction parameters mbac = { + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',)))": { + 'atom_corr': { + 'Br': -1.150753507340495, + 'C': -0.8040011721434682, + 'Cl': -0.7786714015490848, + 'H': -0.1610651059581168, + 'N': -1.8658882153945768, + 'O': 0.3538423919890405, + 'S': -2.9020771837491823 + }, + 'bond_corr_length': { + 'Br': 1961.0976436215374, + 'C': 202.27005569815617, + 'Cl': 228.4560331625716, + 'H': 0.36610444730409564, + 'N': 53.182965731803016, + 'O': 24.595847582555724, + 'S': 2230.286563373731 + }, + 'bond_corr_neighbor': { + 'Br': -0.22693593653362212, + 'C': 0.011181659018191582, + 'Cl': 0.14404875714141083, + 'H': -0.12731233800275885, + 'N': 0.1825908685494787, + 'O': 0.12616949153596407, + 'S': 0.1161616289037561 + }, + 'mol_corr': -0.4487396083184329 + }, + "LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem')": { 'atom_corr': { 'Br': -1.2994941498489196, diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 7087448e70..a348dcffd7 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.35547833813572 + value: 48.355478338135704 class: ThermoData xyz_dict: coords: @@ -141,13 +141,47 @@ calculated_data: - N - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.47466091406073 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.177339 + - -0.662964 + - 0.0 + - - 0.586291 + - 0.190287 + - 0.0 + - - -0.586291 + - -0.190287 + - 0.0 + - - -1.177339 + - 0.662964 + - 0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.53000981324572 + value: 48.530009813245705 class: ThermoData xyz_dict: coords: @@ -283,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.014065302533155 + value: 45.01406530253314 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index 8ec7a9d534..2f95e4281e 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -247,13 +247,72 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.414694689249835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.185199 + - -0.183037 + - -0.03571 + - - -0.094647 + - 0.464049 + - 0.107624 + - - -1.25709 + - -0.258056 + - -0.098063 + - - 1.405702 + - -0.503143 + - -1.072981 + - - 1.217418 + - -1.080285 + - 0.602389 + - - 1.987779 + - 0.490005 + - 0.298391 + - - -0.120646 + - 1.415988 + - -0.239095 + - - -2.194394 + - 0.29941 + - -0.037681 + - - -1.248994 + - -1.296465 + - 0.245886 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.3836377257739 + value: 40.38363772577389 class: ThermoData xyz_dict: coords: @@ -430,7 +489,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.2933109711443 + value: 34.29331097114429 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index fcb3a96c4a..7c1e834d4c 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -456,6 +456,115 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.512973853633196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.597919 + - -0.518626 + - 0.003943 + - - 1.274217 + - 0.636964 + - 0.424309 + - - 0.00308 + - 0.154721 + - -0.801782 + - - -1.210634 + - 1.079412 + - -0.6355 + - - -2.042472 + - 0.46059 + - 0.509041 + - - -1.567408 + - -1.009008 + - 0.632549 + - - -0.604617 + - -1.227899 + - -0.543645 + - - 2.891085 + - -0.420209 + - -1.052132 + - - 2.320531 + - -1.562383 + - 0.211255 + - - 3.461174 + - -0.258947 + - 0.631813 + - - 0.457183 + - 0.239383 + - -1.801547 + - - -1.781914 + - 1.060854 + - -1.577388 + - - -0.926629 + - 2.126571 + - -0.454094 + - - -3.11906 + - 0.530346 + - 0.295269 + - - -1.873691 + - 1.001929 + - 1.451129 + - - -2.399823 + - -1.727367 + - 0.62073 + - - -1.029412 + - -1.153221 + - 1.580564 + - - -1.162148 + - -1.527928 + - -1.447907 + - - 0.141715 + - -2.013726 + - -0.355418 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -571,7 +680,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.0786573979963348 + value: 3.078657397996334 class: ThermoData xyz_dict: coords: @@ -789,7 +898,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.208548253922292 + value: -15.208548253922288 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index 2fad9b0923..20b5eea9c5 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.623110993742428 + value: -14.623110993742424 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.305587972585206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.831111 + - -0.548555 + - 0.263709 + - - 0.946155 + - 0.434028 + - -0.490203 + - - -0.711244 + - 0.675853 + - 0.217374 + - - -1.465525 + - -0.92847 + - -0.141527 + - - 1.948401 + - -0.243977 + - 1.313931 + - - 2.830188 + - -0.600133 + - -0.19688 + - - 1.410021 + - -1.565227 + - 0.251347 + - - 0.839345 + - 0.142457 + - -1.547956 + - - 1.394132 + - 1.43961 + - -0.484458 + - - -1.450036 + - -1.144031 + - -1.22063 + - - -0.978484 + - -1.749235 + - 0.40468 + - - -2.512064 + - -0.868914 + - 0.187255 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -389,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.08733608223085 + value: -8.087336082230847 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index 0fc5631bf3..f411a57ff7 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -66.51426848592075 + value: -66.51426848592074 class: ThermoData xyz_dict: coords: @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.761891760927476 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.787092 + - 0.677914 + - 0.010149 + - - -0.4806 + - -0.036291 + - -0.317139 + - - -0.470248 + - -1.345966 + - 0.212805 + - - 0.733449 + - 0.68886 + - 0.25092 + - - 2.057115 + - 0.023206 + - -0.103924 + - - -1.921783 + - 0.741628 + - 1.100839 + - - -2.64928 + - 0.135005 + - -0.409597 + - - -1.800618 + - 1.696707 + - -0.405795 + - - -0.36666 + - -0.075043 + - -1.421778 + - - -1.191661 + - -1.840594 + - -0.184341 + - - 0.617474 + - 0.735842 + - 1.3474 + - - 0.718274 + - 1.729268 + - -0.113776 + - - 2.209935 + - 3.3e-05 + - -1.19489 + - - 2.906418 + - 0.561175 + - 0.342401 + - - 2.073688 + - -1.013605 + - 0.259441 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -734,7 +823,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -64.95885804740395 + value: -64.95885804740392 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 51d681a9c4..44935cd743 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.617293316915995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.046735 + - -0.689406 + - 0.070158 + - - 1.301907 + - 0.609393 + - 0.153074 + - - 0.013894 + - 0.83613 + - -0.1281 + - - -1.021382 + - -0.153441 + - -0.583162 + - - -2.164752 + - -0.308774 + - 0.422265 + - - 2.489034 + - -0.945938 + - 1.046442 + - - 1.412091 + - -1.529487 + - -0.242597 + - - 2.883157 + - -0.614346 + - -0.643814 + - - 1.89967 + - 1.467276 + - 0.483419 + - - -0.354703 + - 1.861698 + - 0.001422 + - - -1.436278 + - 0.188753 + - -1.547445 + - - -0.565694 + - -1.135631 + - -0.779876 + - - -2.654323 + - 0.657795 + - 0.620635 + - - -2.932944 + - -1.002829 + - 0.049374 + - - -1.792888 + - -0.695003 + - 1.383545 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index a05c775a2f..fd196ff9d4 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.60485428891931 + value: -22.604854288919302 class: ThermoData xyz_dict: coords: @@ -435,6 +435,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.649139012088378 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.007849 + - -0.62569 + - 0.153018 + - - 1.715055 + - 0.125565 + - 0.449119 + - - 0.852693 + - 0.342466 + - -0.790886 + - - -0.453694 + - 1.090477 + - -0.533905 + - - -1.619901 + - 0.291438 + - 0.612307 + - - -2.076354 + - -1.170633 + - -0.349171 + - - 3.608616 + - -0.766455 + - 1.063747 + - - 3.630004 + - -0.083512 + - -0.577054 + - - 2.80093 + - -1.623269 + - -0.26652 + - - 1.948681 + - 1.10591 + - 0.900359 + - - 1.125117 + - -0.420034 + - 1.203351 + - - 1.425238 + - 0.915249 + - -1.542169 + - - 0.636367 + - -0.630938 + - -1.26542 + - - -0.247768 + - 2.070037 + - -0.073104 + - - -0.978623 + - 1.288907 + - -1.482361 + - - -2.477354 + - -0.88972 + - -1.334803 + - - -1.231632 + - -1.862404 + - -0.480066 + - - -2.864046 + - -1.689817 + - 0.213666 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -753,7 +857,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.15678547423594 + value: -25.15678547423593 class: ThermoData xyz_dict: coords: @@ -857,7 +961,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.22258571396947 + value: -21.222585713969462 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index e5dde0cecd..b41b56fd8f 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.484654733251128 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.36107 + - -0.200671 + - 0.096083 + - - 0.757435 + - 0.653766 + - -0.052388 + - - -0.459321 + - -0.259856 + - 0.025713 + - - -1.780812 + - 0.504905 + - -0.036344 + - - -3.001416 + - -0.406256 + - 0.031995 + - - 2.254189 + - -0.935029 + - -1.030404 + - - 0.745642 + - 1.248945 + - -0.978643 + - - 0.752027 + - 1.372142 + - 0.782641 + - - -0.419359 + - -0.990953 + - -0.801245 + - - -0.408149 + - -0.849413 + - 0.956424 + - - -1.814847 + - 1.100357 + - -0.965277 + - - -1.816542 + - 1.234137 + - 0.791599 + - - -3.009831 + - -0.989384 + - 0.966287 + - - -3.010392 + - -1.122426 + - -0.804846 + - - -3.937338 + - 0.170095 + - -0.011248 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -734,7 +823,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.892702671152442 + value: -18.892702671152435 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 29ae218d03..8902c028c6 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.5373363598832566 + value: 1.5373363598832561 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.896981370793641 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.448386 + - -0.572401 + - -1.4e-05 + - - 0.641352 + - 0.718561 + - -4.1e-05 + - - -0.853656 + - 0.558106 + - -1.0e-06 + - - -1.531539 + - -0.589864 + - 5.4e-05 + - - 1.227797 + - -1.18323 + - -0.889105 + - - 2.526974 + - -0.358593 + - -4.7e-05 + - - 1.227839 + - -1.183167 + - 0.889131 + - - 0.919901 + - 1.333239 + - -0.874731 + - - 0.91994 + - 1.3333 + - 0.874594 + - - -1.420667 + - 1.497299 + - -2.1e-05 + - - -2.624157 + - -0.599197 + - 7.9e-05 + - - -1.031759 + - -1.562608 + - 7.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -537,7 +611,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.3880230685514785 + value: 1.388023068551478 class: ThermoData xyz_dict: coords: @@ -611,7 +685,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.815595913085929 + value: 4.815595913085927 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index 0e44c9333c..6666abae3f 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.301083419407306 + value: 43.30108341940729 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 41.32749813413245 + value: 41.32749813413244 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.116918995780786 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.582007 + - -0.487806 + - -2.0e-06 + - - 0.548439 + - 0.641933 + - -4.7e-05 + - - -0.834616 + - 0.160577 + - -1.0e-06 + - - -1.968833 + - -0.258128 + - 3.7e-05 + - - 1.468017 + - -1.124719 + - 0.888984 + - - 1.46799 + - -1.124814 + - -0.888916 + - - 2.601306 + - -0.07526 + - -4.0e-05 + - - 0.696459 + - 1.288363 + - 0.880638 + - - 0.696433 + - 1.288269 + - -0.880805 + - - -2.978308 + - -0.623964 + - 7.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -401,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.177367159724476 + value: 45.17736715972446 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index cdc195f853..bf7d59580b 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -226,6 +226,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.353639325378383 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.224279 + - -0.16095 + - -0.008631 + - - -0.099929 + - 0.500892 + - 0.093245 + - - -1.168687 + - -0.338738 + - -0.001621 + - - 1.410644 + - -0.581778 + - -1.017107 + - - 1.29746 + - -0.997162 + - 0.705698 + - - 2.030446 + - 0.553616 + - 0.210244 + - - -0.238745 + - 1.524893 + - -0.27904 + - - -1.979673 + - 0.175325 + - 0.033446 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -394,7 +448,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.293703909845417 + value: -13.293703909845414 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index f13087e43c..64665366a3 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -330,6 +330,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.56618870042541 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.065429 + - -5.0e-06 + - 0.024173 + - - -0.623171 + - -1.7e-05 + - -0.032097 + - - 0.172222 + - -1.114708 + - -0.011364 + - - 1.489566 + - -0.711095 + - 0.013167 + - - 1.489568 + - 0.71107 + - 0.012923 + - - 0.172225 + - 1.114679 + - -0.011746 + - - -2.43332 + - 0.000181 + - 1.062601 + - - -2.45759 + - 0.889102 + - -0.487653 + - - -2.457591 + - -0.889295 + - -0.487335 + - - -0.265313 + - -2.111044 + - -0.019769 + - - 2.357225 + - -1.367229 + - 0.019973 + - - 2.357229 + - 1.367204 + - 0.019506 + - - -0.265307 + - 2.111013 + - -0.020492 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 868a791a0a..bbdd016292 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -117,7 +117,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.8174611279979596 + value: 3.8174611279979587 class: ThermoData xyz_dict: coords: @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.577814415861171 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.249355 + - 0.028236 + - 0.041746 + - - 0.75585 + - 0.074213 + - 0.002333 + - - -0.028119 + - 1.158348 + - 0.026234 + - - -1.49069 + - 0.813274 + - -0.091889 + - - -1.506845 + - -0.707588 + - 0.16842 + - - -0.074163 + - -1.184283 + - -0.136208 + - - 2.650324 + - -0.45683 + - -0.863951 + - - 2.686922 + - 1.033812 + - 0.115036 + - - 2.602421 + - -0.566187 + - 0.900692 + - - 0.34182 + - 2.185778 + - 0.077509 + - - -1.864095 + - 1.060152 + - -1.103064 + - - -2.126675 + - 1.369977 + - 0.614999 + - - -2.272095 + - -1.237192 + - -0.417107 + - - -1.729787 + - -0.889611 + - 1.231436 + - - 0.021958 + - -1.582269 + - -1.163831 + - - 0.261695 + - -1.989766 + - 0.537826 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 1a828a7cfd..d92fb77c3c 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.2930347349589 + value: 62.29303473495889 class: ThermoData xyz_dict: coords: @@ -70,7 +70,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.04496940545484 + value: 62.04496940545483 class: ThermoData xyz_dict: coords: @@ -124,7 +124,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.021748346744374 + value: 61.02174834674436 class: ThermoData xyz_dict: coords: @@ -226,6 +226,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.2810224125095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.271842 + - -0.076976 + - 5.8e-05 + - - -0.124924 + - 0.380667 + - 0.000194 + - - -1.346698 + - -0.101875 + - -3.0e-05 + - - 1.810331 + - 0.288942 + - 0.88818 + - - 1.327055 + - -1.182261 + - -0.000366 + - - 1.810381 + - 0.289624 + - -0.887752 + - - -1.534097 + - -1.188051 + - -0.000454 + - - -2.230559 + - 0.545787 + - 0.000193 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index 7f69823b15..9ddf82f409 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.507485560668414 + value: -24.507485560668407 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.740956578675974 + value: -25.740956578675966 class: ThermoData xyz_dict: coords: @@ -435,6 +435,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.599761077660958 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.713936 + - -0.148422 + - -0.012749 + - - 2.366413 + - 0.562511 + - 0.04051 + - - 1.176535 + - -0.392211 + - -0.026037 + - - -0.174306 + - 0.317882 + - 0.031342 + - - -1.3523 + - -0.645298 + - -0.046133 + - - -2.989854 + - 0.143379 + - 0.095806 + - - 4.549343 + - 0.565576 + - 0.037221 + - - 3.825574 + - -0.852724 + - 0.826885 + - - 3.822827 + - -0.725727 + - -0.944649 + - - 2.295942 + - 1.285964 + - -0.790237 + - - 2.298439 + - 1.159755 + - 0.966176 + - - 1.244313 + - -1.117383 + - 0.804931 + - - 1.240044 + - -0.989577 + - -0.953519 + - - -0.242968 + - 1.04397 + - -0.797896 + - - -0.251747 + - 0.907412 + - 0.960048 + - - -1.319296 + - -1.360006 + - 0.791375 + - - -1.313951 + - -1.242634 + - -0.970252 + - - -2.909344 + - 0.87906 + - -1.03201 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 9c4ed3ea0b..153c925c0b 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -69.84410146579754 + value: -69.84410146579752 class: ThermoData xyz_dict: coords: @@ -435,6 +435,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.54108484778133 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.93767 + - -0.51319 + - -0.101972 + - - 1.783897 + - 0.411599 + - 0.269536 + - - 0.43034 + - -0.081313 + - -0.234557 + - - -0.72773 + - 0.841241 + - 0.133341 + - - -2.082879 + - 0.324892 + - -0.315307 + - - -2.342245 + - -0.894458 + - 0.33637 + - - 3.898538 + - -0.137168 + - 0.280155 + - - 3.029374 + - -0.615229 + - -1.195148 + - - 2.784241 + - -1.522682 + - 0.311288 + - - 1.740084 + - 0.525232 + - 1.366735 + - - 1.976774 + - 1.422988 + - -0.129863 + - - 0.468835 + - -0.197217 + - -1.333371 + - - 0.223879 + - -1.084984 + - 0.171518 + - - -0.570767 + - 1.840607 + - -0.307895 + - - -0.755907 + - 0.981776 + - 1.227623 + - - -2.078098 + - 0.199193 + - -1.417594 + - - -2.858696 + - 1.080108 + - -0.079354 + - - -3.160472 + - -1.260065 + - -0.00735 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index 6628e30da1..dc8938f781 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -309,13 +309,87 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.406163296695997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.412508 + - -0.073956 + - -0.009518 + - - 1.003918 + - 0.506296 + - 0.073431 + - - -0.075629 + - -0.560043 + - -0.075102 + - - -1.783061 + - 0.057128 + - 0.08835 + - - 3.173267 + - 0.713404 + - 0.09547 + - - 2.586461 + - -0.814608 + - 0.786997 + - - 2.583473 + - -0.577049 + - -0.974421 + - - 0.867912 + - 1.268898 + - -0.712324 + - - 0.860393 + - 1.027831 + - 1.033365 + - - 0.019936 + - -1.315662 + - 0.720912 + - - 0.028667 + - -1.096623 + - -1.031129 + - - -1.77022 + - 0.850257 + - -1.002649 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.271886690185001 + value: -11.271886690184997 class: ThermoData xyz_dict: coords: @@ -611,7 +685,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.675362833102492 + value: -14.675362833102488 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index 3ca0272ccc..c9e6339e8a 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.03388890662322 + value: -58.033888906623204 class: ThermoData xyz_dict: coords: @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.79286690363846 + value: -59.79286690363845 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.388139008066176 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.533575 + - -0.520876 + - -0.124536 + - - 0.633422 + - 0.640177 + - 0.282125 + - - -0.772643 + - 0.537206 + - -0.283082 + - - -1.376728 + - -0.631667 + - 0.21386 + - - 1.660635 + - -0.56017 + - -1.218545 + - - 2.532706 + - -0.429804 + - 0.326477 + - - 1.095543 + - -1.476303 + - 0.196901 + - - 1.068582 + - 1.598218 + - -0.047739 + - - 0.559217 + - 0.690176 + - 1.381213 + - - -0.718953 + - 0.522801 + - -1.391436 + - - -1.348568 + - 1.440491 + - 0.000886 + - - -2.233332 + - -0.738587 + - -0.205767 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index 3858d6d3bd..e00439e5e8 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 65.89051711698957 + value: 65.89051711698954 class: ThermoData xyz_dict: coords: @@ -70,7 +70,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 65.60032326085668 + value: 65.60032326085665 class: ThermoData xyz_dict: coords: @@ -226,13 +226,67 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.7961143293684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.192309 + - -0.153519 + - 0.0 + - - -0.21291 + - 0.382806 + - -1.0e-06 + - - -1.317855 + - -0.329624 + - 1.0e-06 + - - 1.742383 + - 0.20133 + - 0.88589 + - - 1.742381 + - 0.201325 + - -0.885894 + - - 1.203077 + - -1.251753 + - 3.0e-06 + - - -0.310115 + - 1.483121 + - -3.0e-06 + - - -2.390189 + - -0.132472 + - 1.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 69.98577860780075 + value: 69.98577860780073 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index 204606c8ed..0b1b039eca 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -183,6 +183,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.15523591758445 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.125723 + - -0.000112 + - 0.000306 + - - 0.343046 + - 7.0e-06 + - -1.5e-05 + - - 1.589889 + - 0.000167 + - -0.000341 + - - -1.561089 + - -0.144094 + - 1.011614 + - - -1.56141 + - 0.94759 + - -0.38056 + - - -1.561369 + - -0.803891 + - -0.629916 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -277,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 69.60621558626626 + value: 69.60621558626625 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index 2a748b6a45..a3acd13be3 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -184,6 +184,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 133.10129049818846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.125291 + - -0.065533 + - 0.000323 + - - -0.334703 + - 0.008033 + - -0.000149 + - - -1.546128 + - 0.069043 + - -0.000548 + - - 1.538814 + - 0.441946 + - 0.883964 + - - 1.460713 + - -1.112728 + - 0.015655 + - - 1.538054 + - 0.415593 + - -0.898289 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index 809ce9a23e..b186c24a93 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.173663211589016 + value: -32.173663211589 class: ThermoData xyz_dict: coords: @@ -225,6 +225,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.78896678438066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2e-05 + - 1.728949 + - -0.144492 + - - -7.0e-06 + - 0.329943 + - 0.426801 + - - 1.472282 + - -0.561718 + - -0.068759 + - - -1.472203 + - -0.56176 + - -0.068957 + - - -0.895321 + - 2.268252 + - 0.195577 + - - 0.895282 + - 2.268278 + - 0.195702 + - - 8.9e-05 + - 1.692837 + - -1.242426 + - - -8.0e-05 + - 0.328671 + - 1.522392 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -285,7 +339,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.629233197557017 + value: -27.62923319755701 class: ThermoData xyz_dict: coords: @@ -393,7 +447,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.32001870242852 + value: -32.32001870242851 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 2f8a19cd70..2c6cb0c8ce 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -183,6 +183,50 @@ calculated_data: - Cl - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.784354254029726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -1.744319 + - 0.0 + - - -2.0e-06 + - -0.414817 + - 0.0 + - - -1.456076 + - 0.523331 + - 0.0 + - - 1.456081 + - 0.523316 + - 0.0 + - - 0.941812 + - -2.293408 + - 0.0 + - - -0.941835 + - -2.293398 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -277,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.9831069638061454 + value: 2.9831069638061445 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index e3170dce2f..33fb5f14ee 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -118.96141795604906 + value: -118.96141795604903 class: ThermoData xyz_dict: coords: @@ -225,13 +225,67 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -115.89470566288857 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.365269 + - 1.0e-06 + - 0.089682 + - - 0.072991 + - 5.0e-06 + - -0.350714 + - - 0.71093 + - -1.093085 + - 0.134233 + - - 0.710992 + - 1.092961 + - 0.134454 + - - -1.407926 + - -0.000107 + - 1.187671 + - - -1.876472 + - -0.894261 + - -0.290728 + - - -1.876422 + - 0.894368 + - -0.29055 + - - 0.193532 + - 0.000112 + - -1.448136 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -116.10858419800626 + value: -116.10858419800623 class: ThermoData xyz_dict: coords: @@ -447,7 +501,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -121.2016879850756 + value: -121.20168798507557 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index fc5b6cce0f..7a7095f011 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.98888835887477 + value: -83.98888835887475 class: ThermoData xyz_dict: coords: @@ -183,6 +183,50 @@ calculated_data: - F - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.72041474984998 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.379516 + - - 0.0 + - 0.0 + - 0.056603 + - - 1.073919 + - 0.0 + - -0.695446 + - - -1.073919 + - 0.0 + - -0.695446 + - - 0.945469 + - 0.0 + - 1.917947 + - - -0.945469 + - 0.0 + - 1.917947 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index a4cbeb5dd9..0a0abfc21f 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.74668937722917 + value: -90.74668937722915 class: ThermoData xyz_dict: coords: @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.50102646973984 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.541949 + - 1.806348 + - 0.00368 + - - 0.00714 + - 0.408763 + - 0.241861 + - - -1.312026 + - 0.381832 + - -0.161693 + - - -1.979592 + - -0.822064 + - 0.10204 + - - 0.72396 + - -0.554924 + - -0.489496 + - - 1.865744 + - -1.055205 + - 0.134991 + - - -0.034393 + - 2.53982 + - 0.583706 + - - 0.45314 + - 2.043735 + - -1.065476 + - - 1.598457 + - 1.87489 + - 0.29934 + - - 0.078831 + - 0.14249 + - 1.325319 + - - -3.02427 + - -0.69354 + - -0.209202 + - - -1.959355 + - -1.065597 + - 1.182431 + - - -1.536576 + - -1.664161 + - -0.453571 + - - 2.283078 + - -1.838962 + - -0.511179 + - - 2.644482 + - -0.282806 + - 0.283538 + - - 1.636086 + - -1.500896 + - 1.123146 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 57972f3c44..536b1baf5f 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.79348878081356 + value: -33.79348878081355 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.515933743060714 + value: -34.5159337430607 class: ThermoData xyz_dict: coords: @@ -225,13 +225,67 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.052344949707155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.002173 + - 0.003036 + - 1.761007 + - - -0.000287 + - 0.000475 + - 0.245919 + - - -0.963733 + - 1.376518 + - -0.371304 + - - 1.675099 + - 0.146029 + - -0.365797 + - - -0.710047 + - -1.524045 + - -0.365992 + - - -1.034087 + - -0.085634 + - 2.125888 + - - 0.435803 + - 0.94157 + - 2.125921 + - - 0.590428 + - -0.845001 + - 2.129146 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.042695096642216 + value: -30.04269509664221 class: ThermoData xyz_dict: coords: @@ -339,7 +393,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.751218776681085 + value: -33.75121877668107 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index e50ef0da6e..8ab05f96b9 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.02578381232967 + value: 42.02578381232966 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.16324201462371 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.944975 + - -0.213436 + - -0.000201 + - - 0.694915 + - 0.174176 + - 9.5e-05 + - - -0.558197 + - 0.55631 + - 0.000387 + - - -1.745164 + - -0.368481 + - 1.0e-06 + - - 2.48708 + - -0.379529 + - -0.936608 + - - 2.487225 + - -0.380489 + - 0.935952 + - - -0.760681 + - 1.635052 + - 0.000955 + - - -1.433106 + - -1.421703 + - -0.000558 + - - -2.375318 + - -0.193903 + - 0.886418 + - - -2.375444 + - -0.192999 + - -0.886148 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index 0e25e5e0cf..32b962e3ef 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -435,13 +435,117 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.807685853310428 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.532282 + - 0.081502 + - -0.24015 + - - 1.23294 + - 0.706763 + - 0.253553 + - - -0.03334 + - -0.018975 + - -0.220985 + - - -0.115841 + - -1.42432 + - 0.161961 + - - -1.304659 + - 0.690856 + - 0.270817 + - - -2.550901 + - 0.112953 + - -0.188026 + - - 2.640082 + - -0.954026 + - 0.118403 + - - 3.409547 + - 0.643479 + - 0.112183 + - - 2.569566 + - 0.058846 + - -1.341253 + - - 1.18212 + - 1.759099 + - -0.074104 + - - 1.228813 + - 0.732562 + - 1.358928 + - - -0.050514 + - 0.006877 + - -1.327351 + - - 0.0637 + - -1.530366 + - 1.160383 + - - 0.57475 + - -1.989533 + - -0.324432 + - - -1.265429 + - 1.753846 + - -0.019134 + - - -1.294598 + - 0.68084 + - 1.377506 + - - -2.482836 + - -0.897337 + - -0.059553 + - - -2.639223 + - 0.250825 + - -1.193714 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.766437138873345 + value: -7.766437138873343 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index 0e8d2575bb..85de1044b1 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.30910075175129 + value: -12.309100751751286 class: ThermoData xyz_dict: coords: @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.524590368442364 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.766542 + - -0.715663 + - 0.011942 + - - -0.483047 + - 0.036317 + - -0.316857 + - - -0.527363 + - 1.379757 + - 0.233208 + - - 0.742597 + - -0.671686 + - 0.259782 + - - 1.960231 + - 0.041316 + - -0.095899 + - - -1.903155 + - -0.771916 + - 1.102854 + - - -1.751693 + - -1.736923 + - -0.399722 + - - -2.641957 + - -0.197182 + - -0.408591 + - - -0.36125 + - 0.028654 + - -1.425717 + - - -1.172092 + - 1.966229 + - -0.291283 + - - 0.403588 + - 1.786707 + - 0.143308 + - - 0.646444 + - -0.66425 + - 1.358098 + - - 0.729681 + - -1.73304 + - -0.062273 + - - 2.20513 + - -0.130391 + - -1.069105 + - - 2.747829 + - -0.27137 + - 0.464867 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index cfb3004d5d..5762046f8b 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.092404063399606 + value: -32.09240406339959 class: ThermoData xyz_dict: coords: @@ -225,13 +225,67 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.917048182528863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.494338 + - -0.573766 + - 5.1e-05 + - - -2.168041 + - 0.070626 + - 5.1e-05 + - - 0.494338 + - 0.573766 + - 5.1e-05 + - - 2.168041 + - -0.070626 + - 5.1e-05 + - - -0.374495 + - -1.199146 + - 0.893673 + - - -0.374495 + - -1.199146 + - -0.89357 + - - 0.374495 + - 1.199146 + - -0.89357 + - - 0.374495 + - 1.199146 + - 0.893673 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.863986265408283 + value: -28.863986265408276 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 6bc49a7c43..5429a5d3f8 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.6985471285749663 + value: 2.6985471285749654 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.7085942054539612 + value: 0.708594205453961 class: ThermoData xyz_dict: coords: @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.7707801108291319 + value: 0.7707801108291317 class: ThermoData xyz_dict: coords: @@ -141,6 +141,40 @@ calculated_data: - C - C - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.089376911175053 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 7.0e-06 + - 1.875958 + - - 0.0 + - 2.0e-06 + - 0.596682 + - - 0.0 + - -2.0e-06 + - -0.596682 + - - 0.0 + - -7.0e-06 + - -1.875958 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index cbd67954bd..e4eeaa60a3 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -225,6 +225,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -102.44964980662897 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.686294 + - -0.308828 + - 0.4968 + - - 1.438648 + - 0.162334 + - -0.546558 + - - -0.686294 + - 0.308828 + - 0.4968 + - - -1.438648 + - -0.162334 + - -0.546558 + - - 0.604538 + - -1.405094 + - 0.411782 + - - 1.194176 + - -0.062653 + - 1.44527 + - - -0.604538 + - 1.405094 + - 0.411782 + - - -1.194176 + - 0.062653 + - 1.44527 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -393,7 +447,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -110.08583885886328 + value: -110.08583885886326 class: ThermoData xyz_dict: coords: @@ -447,7 +501,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.2219565500057 + value: -108.22195655000567 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index 221d15ab66..aba8f90b42 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -77.01880745459584 + value: -77.01880745459582 class: ThermoData xyz_dict: coords: @@ -305,7 +305,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -80.70314994441051 + value: -80.70314994441048 class: ThermoData xyz_dict: coords: @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.51460452437256 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.962568 + - -0.112877 + - 0.00027 + - - 1.71205 + - 0.501531 + - 0.000225 + - - 0.644603 + - -0.397534 + - 0.000286 + - - -0.64462 + - 0.397515 + - 0.000236 + - - -1.712067 + - -0.501551 + - 0.000289 + - - -2.962585 + - 0.112857 + - 0.000257 + - - 3.11152 + - -0.748586 + - -0.894976 + - - 3.11152 + - -0.748452 + - 0.895612 + - - 3.727811 + - 0.67505 + - 0.000211 + - - 0.668487 + - -1.056569 + - 0.891957 + - - 0.668483 + - -1.056686 + - -0.891298 + - - -0.6685 + - 1.056554 + - -0.891431 + - - -0.668503 + - 1.056662 + - 0.891824 + - - -3.727828 + - -0.67507 + - 0.000301 + - - -3.111536 + - 0.748548 + - 0.895516 + - - -3.111538 + - 0.74845 + - -0.895072 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index 8add27b63a..ac7e1e6014 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.7684357654963736 + value: -2.7684357654963727 class: ThermoData xyz_dict: coords: @@ -209,7 +209,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.228100607293254 + value: -4.2281006072932525 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.9405439586389652 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.768571 + - -0.454454 + - 0.09224 + - - 0.679256 + - 0.939151 + - -0.345441 + - - -0.679216 + - 0.939068 + - 0.345321 + - - -1.768402 + - -0.454612 + - -0.092443 + - - 1.105277 + - -1.390655 + - -0.616654 + - - 1.238695 + - 1.838833 + - -0.044714 + - - 0.561306 + - 0.977364 + - -1.438079 + - - -0.561269 + - 0.977226 + - 1.437962 + - - -1.238738 + - 1.838715 + - 0.044648 + - - -1.105032 + - -1.390792 + - 0.616407 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index 8f9ae63f5c..6967077b0d 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -1,12 +1,11 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 - 1 C u0 p0 c0 {2,D} {5,S} {6,S} + 1 C u0 p0 c0 {2,D} {4,S} {5,S} 2 C u0 p0 c0 {1,D} {3,D} - 3 C u0 p1 c-1 {2,D} {4,S} - 4 H u0 p0 c0 {3,S} + 3 C u0 p1 c-1 {2,D} {6,S} + 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} - 6 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {3,S} calculated_data: ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) : class: CalculatedDataEntry @@ -184,6 +183,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.38502841738402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.233262 + - 0.022554 + - 0.0 + - - 0.119511 + - -0.008066 + - 0.0 + - - 1.396375 + - -0.160333 + - 0.0 + - - -1.81214 + - 0.026535 + - -0.933757 + - - -1.81214 + - 0.026535 + - 0.933757 + - - 2.02145 + - 0.752167 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -420,7 +463,7 @@ label: 1,2-Propadienyl anion molecular_weight: class: ScalarQuantity units: amu - value: 39.05592032242566 + value: 39.05592359170969 multiplicity: 1 reference_data: ATcT: @@ -433,5 +476,5 @@ reference_data: units: kJ/mol value: 262.44 class: ThermoData -smiles: C=C=[CH-] +smiles: '[C-]=C=C' symmetry_number: 2.0 diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index ee273fe31a..1322b265b7 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -351,6 +351,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 87.76075823818846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.331296 + - -2.1e-05 + - 5.0e-06 + - - 1.699969 + - -1.2e-05 + - 2.0e-06 + - - 0.733798 + - 1.465227 + - 2.0e-06 + - - -0.846333 + - 0.701112 + - -1.0e-06 + - - -2.052814 + - 1.405495 + - -3.0e-06 + - - -3.251043 + - 0.699098 + - -5.0e-06 + - - -3.251051 + - -0.699064 + - -5.0e-06 + - - -2.05283 + - -1.405475 + - -4.0e-06 + - - -0.846341 + - -0.701106 + - -2.0e-06 + - - 0.733781 + - -1.465239 + - 0.0 + - - -2.052037 + - 2.497253 + - -2.0e-06 + - - -4.196593 + - 1.244286 + - -6.0e-06 + - - -4.196607 + - -1.244241 + - -7.0e-06 + - - -2.052066 + - -2.497233 + - -5.0e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -441,7 +525,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.92183702254745 + value: 83.92183702254742 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index 02da64b1c0..b7aad238b8 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -209,7 +209,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.33821131492045 + value: 28.338211314920443 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.30089520527617 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.846726 + - -0.113646 + - 0.0 + - - 0.611888 + - 0.400609 + - 0.0 + - - -0.61189 + - -0.400621 + - 0.0 + - - -1.846727 + - 0.113633 + - 0.0 + - - 2.732274 + - 0.525571 + - 0.0 + - - 2.01204 + - -1.195513 + - 0.0 + - - 0.48172 + - 1.489317 + - 0.0 + - - -0.481722 + - -1.489329 + - 0.0 + - - -2.732276 + - -0.525583 + - 0.0 + - - -2.012042 + - 1.1955 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index b6927da263..7634e95565 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 111.50385070031072 + value: 111.50385070031071 class: ThermoData xyz_dict: coords: @@ -183,6 +183,50 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 123.0659641294348 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.0e-06 + - 1.902798 + - - 0.0 + - -1.6e-05 + - 0.69083 + - - 0.0 + - -1.1e-05 + - -0.69083 + - - 0.0 + - 1.5e-05 + - -1.902798 + - - 0.0 + - 2.3e-05 + - 2.977104 + - - 0.0 + - 4.7e-05 + - -2.977104 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -233,7 +277,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 123.03359748735323 + value: 123.0335974873532 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index fc72143e63..2fd4dbdf20 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.392760537281543 + value: 28.392760537281536 class: ThermoData xyz_dict: coords: @@ -267,13 +267,77 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.06762365050018 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.318522 + - 4.7e-05 + - -2.2e-05 + - - 0.69014 + - 1.4e-05 + - -5.0e-06 + - - -0.272456 + - 1.471695 + - 0.070136 + - - -1.876858 + - 0.696394 + - -0.304865 + - - -1.876822 + - -0.69647 + - 0.304909 + - - -0.272397 + - -1.471706 + - -0.070127 + - - -2.670622 + - 1.324755 + - 0.12398 + - - -2.007133 + - 0.655789 + - -1.396682 + - - -2.670571 + - -1.324864 + - -0.123918 + - - -2.007075 + - -0.655871 + - 1.396729 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.37087687704721 + value: 40.3708768770472 class: ThermoData xyz_dict: coords: @@ -337,7 +401,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 41.221242651730726 + value: 41.22124265173072 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index d598c2b794..412cd7e582 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -330,6 +330,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.587506755534089 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.954437 + - -0.676234 + - 0.173282 + - - -1.010875 + - 0.526847 + - -0.824204 + - - -0.001254 + - 1.36908 + - -0.05149 + - - 1.014944 + - 0.583382 + - 0.772774 + - - 2.03441 + - -0.595425 + - -0.178475 + - - -2.513331 + - 0.213811 + - 1.019524 + - - -0.488425 + - -0.090894 + - -1.57075 + - - -1.709637 + - 1.173209 + - -1.374072 + - - -0.537755 + - 2.053929 + - 0.629166 + - - 0.530443 + - 2.004736 + - -0.779498 + - - 0.517532 + - 0.033218 + - 1.583798 + - - 1.730902 + - 1.275072 + - 1.23966 + - - 1.119972 + - -1.586027 + - -0.227406 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index c3f970b776..6a20161ac3 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.12465433339836 + value: 58.12465433339835 class: ThermoData xyz_dict: coords: @@ -246,6 +246,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.40275087625253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.223922 + - 0.603308 + - 0.0 + - - 0.08469 + - 1.289371 + - 0.0 + - - -1.134481 + - 0.758186 + - 0.0 + - - -1.158993 + - -0.571445 + - 0.0 + - - -0.089416 + - -1.36173 + - 0.0 + - - 1.074328 + - -0.718112 + - 0.0 + - - 0.156514 + - 2.383238 + - 0.0 + - - -2.142237 + - -1.056159 + - 0.0 + - - 1.985725 + - -1.327257 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index bdccb1751d..49780afe80 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -309,13 +309,87 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -102.16086844438665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.247108 + - -1.307785 + - 0.250899 + - - -1.003315 + - -0.862828 + - -0.178151 + - - -1.255935 + - 0.440033 + - 0.25116 + - - -0.245535 + - 1.300292 + - -0.178504 + - - 1.009254 + - 0.867769 + - 0.250534 + - - 1.248979 + - -0.437562 + - -0.178688 + - - -1.765527 + - -1.518435 + - 0.25868 + - - -1.054772 + - -0.906904 + - -1.291122 + - - -0.25835 + - 1.366556 + - -1.291488 + - - -0.431942 + - 2.28833 + - 0.258121 + - - 1.312519 + - -0.460011 + - -1.291686 + - - 2.197974 + - -0.769967 + - 0.257793 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -97.12025196045674 + value: -97.12025196045671 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index b65d07cd1e..218685d551 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.549142888562969 + value: -10.549142888562965 class: ThermoData xyz_dict: coords: @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.536193251870291 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.485486 + - 0.534825 + - 0.284249 + - - -1.219105 + - 0.137025 + - -0.969958 + - - -0.355944 + - -1.086009 + - -0.672481 + - - 0.355696 + - -1.081097 + - 0.680144 + - - 1.218862 + - 0.144069 + - 0.968718 + - - 2.485068 + - 0.532865 + - -0.288464 + - - -3.156881 + - -0.633227 + - 0.209607 + - - -1.70477 + - 0.029709 + - -1.950491 + - - -0.598143 + - 1.044235 + - -1.030464 + - - 0.392498 + - -1.159341 + - -1.479022 + - - -0.976835 + - -1.995334 + - -0.739638 + - - 0.97661 + - -1.989899 + - 0.753879 + - - -0.392712 + - -1.148609 + - 1.487218 + - - 0.597888 + - 1.05168 + - 1.02277 + - - 1.704637 + - 0.04381 + - 1.949944 + - - 3.1562 + - -0.634772 + - -0.205847 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index 1660388b26..e32f7da0a8 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.91774027327868 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.709044 + - 2.0e-06 + - 0.0 + - - 1.375135 + - 1.0e-06 + - 0.0 + - - 0.696609 + - 1.213364 + - 0.0 + - - -0.696611 + - 1.213363 + - 0.0 + - - -1.375135 + - -1.0e-06 + - 0.0 + - - -2.709044 + - -2.0e-06 + - 0.0 + - - -0.696609 + - -1.213364 + - 0.0 + - - 0.696611 + - -1.213363 + - 0.0 + - - 1.26322 + - 2.145568 + - 0.0 + - - -1.263224 + - 2.145566 + - 0.0 + - - -1.26322 + - -2.145568 + - 0.0 + - - 1.263224 + - -2.145566 + - 0.0 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -389,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.18599772065511 + value: -58.185997720655095 class: ThermoData xyz_dict: coords: @@ -463,7 +537,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -69.030605355313 + value: -69.03060535531297 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index a57e437930..53c891d90e 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -351,13 +351,97 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.1374788331264 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.00052 + - -1.372722 + - -0.279206 + - - -1.160869 + - -0.736152 + - 0.193638 + - - -1.161434 + - 0.73527 + - -0.193626 + - - -0.000523 + - 1.372723 + - 0.279206 + - - 1.160866 + - 0.736152 + - -0.193638 + - - 1.161431 + - -0.73527 + - 0.193625 + - - -1.224277 + - -0.822533 + - 1.297665 + - - -2.024454 + - -1.256987 + - -0.24481 + - - -1.22492 + - 0.821604 + - -1.297652 + - - -2.025409 + - 1.255447 + - 0.244834 + - - 1.224274 + - 0.822533 + - -1.297665 + - - 2.024451 + - 1.256987 + - 0.24481 + - - 1.224917 + - -0.821604 + - 1.297652 + - - 2.025406 + - -1.255447 + - -0.244834 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.43077007321459 + value: -65.43077007321456 class: ThermoData xyz_dict: coords: @@ -525,7 +609,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -73.18418332857084 + value: -73.18418332857081 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index bfbae7af43..5583030aeb 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.88937963865289 + value: 21.889379638652883 class: ThermoData xyz_dict: coords: @@ -393,13 +393,107 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.55155548092603 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.863874 + - -0.604676 + - -0.013386 + - - 1.928289 + - 0.334832 + - 0.119654 + - - 0.569448 + - 0.302184 + - -0.51625 + - - -0.569447 + - 0.302104 + - 0.516303 + - - -1.928288 + - 0.334862 + - -0.119596 + - - -2.863877 + - -0.604662 + - 0.013292 + - - 2.695602 + - -1.493371 + - -0.630412 + - - 3.833266 + - -0.521182 + - 0.484205 + - - 2.13988 + - 1.20713 + - 0.752073 + - - 0.454444 + - 1.184755 + - -1.17124 + - - 0.476683 + - -0.583958 + - -1.164879 + - - -0.476687 + - -0.584143 + - 1.164789 + - - -0.454438 + - 1.184568 + - 1.171435 + - - -2.139874 + - 1.207263 + - -0.751874 + - - -3.833269 + - -0.521083 + - -0.484285 + - - -2.695611 + - -1.493458 + - 0.630175 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.99549688830745 + value: 33.995496888307436 class: ThermoData xyz_dict: coords: @@ -775,7 +869,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.79067269957973 + value: 29.790672699579723 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index dcc7cc01cb..cc83dd016e 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 50.28364867458245 + value: 50.28364867458244 class: ThermoData xyz_dict: coords: @@ -225,6 +225,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.52098648759538 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.435101 + - -1.098121 + - 0.0 + - - -1.115847 + - 0.031031 + - 0.0 + - - -0.356247 + - 1.156666 + - 0.0 + - - 0.868226 + - 0.681749 + - 0.0 + - - 0.831779 + - -0.665695 + - 0.0 + - - -2.204661 + - 0.043198 + - 0.0 + - - 1.79362 + - 1.255881 + - 0.0 + - - 1.598706 + - -1.326462 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -339,7 +393,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.291954742131516 + value: 44.2919547421315 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index 405e63b649..0db20501f0 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.209545074549816 + value: 36.2095450745498 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.89141164087095 + value: 32.89141164087094 class: ThermoData xyz_dict: coords: @@ -246,6 +246,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.13514777913161 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.995618 + - 0.516559 + - 0.0 + - - -0.104334 + - 1.224652 + - 0.0 + - - -1.126243 + - 0.313249 + - 0.0 + - - -0.630142 + - -0.9668 + - 0.0 + - - 0.734917 + - -0.819602 + - 0.0 + - - 2.011715 + - 0.910213 + - 0.0 + - - -2.170196 + - 0.622288 + - 0.0 + - - -1.112278 + - -1.940175 + - 0.0 + - - 1.417823 + - -1.564601 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -488,7 +547,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.45862624181458 + value: 32.458626241814564 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index e7aa7607d4..555dd5c73e 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -246,13 +246,72 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.01098938878167 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.999663 + - 0.413101 + - 0.0 + - - -0.076989 + - 1.196818 + - 0.0 + - - -1.102177 + - 0.357759 + - 0.0 + - - -0.674309 + - -0.990843 + - 0.0 + - - 0.703172 + - -0.908202 + - 0.0 + - - 1.918799 + - 0.835022 + - 0.0 + - - -2.120096 + - 0.744805 + - 0.0 + - - -1.282279 + - -1.891292 + - 0.0 + - - 1.477652 + - -1.67129 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.995011627810456 + value: 53.99501162781044 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index b3203f91f8..62dc25437f 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.354209590992939 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.950373 + - -1.506033 + - 0.278292 + - - -0.717302 + - -0.136639 + - -0.350559 + - - -1.910032 + - 0.793916 + - -0.148455 + - - 0.759738 + - 0.711261 + - 0.325726 + - - 2.084238 + - -0.354519 + - -0.288076 + - - -0.100488 + - -2.184772 + - 0.115315 + - - -1.107715 + - -1.411153 + - 1.363736 + - - -1.841885 + - -1.982148 + - -0.161265 + - - -0.542502 + - -0.257598 + - -1.433449 + - - -2.090473 + - 0.973383 + - 0.923475 + - - -1.747602 + - 1.765894 + - -0.636214 + - - -2.820023 + - 0.341864 + - -0.572013 + - - 3.032343 + - 0.135428 + - -0.027346 + - - 2.070573 + - -1.350341 + - 0.178165 + - - 2.036152 + - -0.459881 + - -1.382432 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index 46f632a5ba..4439842c4c 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.9747095655133 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.066728 + - -0.126405 + - 0.010109 + - - -0.508951 + - 0.99017 + - -0.283781 + - - -1.743199 + - 0.37427 + - 0.350663 + - - -2.098737 + - -0.85111 + - -0.209831 + - - -0.622006 + - 1.072167 + - -1.371908 + - - -0.278013 + - 1.973998 + - 0.143556 + - - -2.58307 + - 1.066244 + - 0.173463 + - - -1.598968 + - 0.312407 + - 1.447123 + - - -1.359628 + - -1.45749 + - -0.083552 + isotopes: + - 79 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Br + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index d020b8d3cc..0716853118 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.409799539703883 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.231349 + - 1.554465 + - 0.010365 + - - 0.244624 + - 0.442653 + - 0.350519 + - - 0.964423 + - -1.216857 + - 0.026176 + - - -1.113647 + - 0.647988 + - -0.327125 + - - -2.204588 + - -0.320982 + - 0.108436 + - - 2.192989 + - 1.404749 + - 0.520145 + - - 1.422679 + - 1.58771 + - -1.074471 + - - 0.826183 + - 2.534844 + - 0.308369 + - - 0.092069 + - 0.422429 + - 1.443411 + - - 1.126831 + - -1.047502 + - -1.303691 + - - -0.972865 + - 0.5938 + - -1.421518 + - - -1.434831 + - 1.683236 + - -0.116215 + - - -2.391033 + - -0.245281 + - 1.191596 + - - -1.917964 + - -1.360043 + - -0.108963 + - - -3.150795 + - -0.107677 + - -0.410093 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -467,7 +556,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.630349399469885 + value: -13.630349399469882 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 6e5b35957b..9492e4ec18 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -267,13 +267,77 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.47224600066846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.065879 + - -0.000416 + - -0.000269 + - - 0.604785 + - -0.000148 + - -0.000324 + - - -0.604691 + - 9.3e-05 + - -0.000292 + - - -2.065786 + - 0.000417 + - -0.000176 + - - 2.461741 + - 0.881233 + - -0.526675 + - - 2.461426 + - -0.897254 + - -0.500605 + - - 2.461487 + - 0.014565 + - 1.026566 + - - -2.461313 + - 0.869323 + - -0.547606 + - - -2.461348 + - 0.040239 + - 1.026014 + - - -2.461722 + - -0.908028 + - -0.478793 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.89317379747558 + value: 44.89317379747557 class: ThermoData xyz_dict: coords: @@ -529,7 +593,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.65301709724284 + value: 42.653017097242824 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 38ebeb50ee..89c704fee9 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 129.6281898558458 + value: 129.62818985584573 class: ThermoData xyz_dict: coords: @@ -183,6 +183,50 @@ calculated_data: - C - C - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 142.78378759294674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.6e-05 + - 0.000131 + - 3.146197 + - - -7.0e-06 + - -9.0e-06 + - 1.987289 + - - -4.1e-05 + - -0.000109 + - 0.606289 + - - -4.1e-05 + - -0.000111 + - -0.606289 + - - -5.0e-06 + - -2.6e-05 + - -1.987289 + - - 4.0e-05 + - 8.6e-05 + - -3.146197 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -277,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 138.73656300951467 + value: 138.7365630095146 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 48cc8577c3..a23d6144f0 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.92997450903748 + value: -39.929974509037464 class: ThermoData xyz_dict: coords: @@ -351,6 +351,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.826015713587545 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.345839 + - 1.443581 + - -0.014542 + - - 0.272341 + - 0.438339 + - 0.360844 + - - 0.85958 + - -1.234068 + - -0.05151 + - - -1.066454 + - 0.705483 + - -0.315683 + - - -2.196487 + - -0.220762 + - 0.113112 + - - 1.513898 + - 1.44503 + - -1.101802 + - - 2.297351 + - 1.21241 + - 0.483107 + - - 1.030862 + - 2.45422 + - 0.289288 + - - 0.138512 + - 0.418128 + - 1.45293 + - - -0.922698 + - 0.655871 + - -1.408067 + - - -1.334458 + - 1.751391 + - -0.084762 + - - -2.37125 + - -0.158708 + - 1.19885 + - - -3.134976 + - 0.045559 + - -0.394176 + - - -1.959975 + - -1.266203 + - -0.130641 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 9c5ffee980..4767dfef7c 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -246,13 +246,72 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.91341997764328 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.396192 + - -0.309935 + - -0.054645 + - - 0.094867 + - 0.893115 + - 0.282503 + - - -1.214919 + - 0.439222 + - -0.334849 + - - -1.673962 + - -0.765702 + - 0.19554 + - - 0.426368 + - 1.855478 + - -0.128778 + - - 0.010366 + - 0.966717 + - 1.374416 + - - -1.975586 + - 1.205771 + - -0.114893 + - - -1.099979 + - 0.39856 + - -1.435984 + - - -0.976056 + - -1.418864 + - 0.067829 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.06618409507009 + value: -58.06618409507008 class: ThermoData xyz_dict: coords: @@ -311,7 +370,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.50660450311831 + value: -56.506604503118304 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index eb846c8ac2..4d96c02018 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -226,13 +226,67 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.334616244673341 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.231239 + - -0.27842 + - 0.02502 + - - -0.019188 + - 0.523363 + - -0.020091 + - - -1.185385 + - -0.259014 + - -0.068721 + - - 1.269755 + - -1.233157 + - -0.507146 + - - 2.162407 + - 0.152269 + - 0.400879 + - - -0.039792 + - 1.148101 + - -0.93556 + - - -0.03644 + - 1.24311 + - 0.825206 + - - -1.173174 + - -0.846654 + - 0.692599 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.4729026974419193 + value: -1.472902697441919 class: ThermoData xyz_dict: coords: @@ -394,7 +448,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.44159630852728 + value: -5.441596308527278 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index 81f1d0406f..75577188fc 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -111,7 +111,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.263883705090926 + value: -56.26388370509092 class: ThermoData xyz_dict: coords: @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.832774327926984 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.637243 + - -1.457553 + - -0.11799 + - - -0.416911 + - -0.007358 + - 0.306826 + - - 0.690738 + - 0.574119 + - -0.34485 + - - 1.941679 + - 0.13947 + - 0.087625 + - - -1.618193 + - 0.868235 + - -0.007528 + - - -0.792682 + - -1.51115 + - -1.206645 + - - 0.220228 + - -2.096584 + - 0.139346 + - - -1.523177 + - -1.87623 + - 0.382245 + - - -0.237977 + - 0.014572 + - 1.403515 + - - 2.063626 + - 0.257324 + - 1.183149 + - - 2.70072 + - 0.75649 + - -0.412767 + - - 2.14394 + - -0.919288 + - -0.163368 + - - -2.518177 + - 0.499655 + - 0.505937 + - - -1.809728 + - 0.871088 + - -1.091456 + - - -1.428161 + - 1.903189 + - 0.309386 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -734,7 +823,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.97596673637478 + value: -55.975966736374765 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index 82d5f23d73..b4f4792949 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -435,13 +435,117 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.05567227843921 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.985806 + - -1.349926 + - 0.076692 + - - 1.446928 + - -0.058101 + - -0.529347 + - - 0.555798 + - 0.772794 + - 0.402574 + - - 0.125745 + - 2.07647 + - -0.267814 + - - -0.646649 + - -0.007486 + - 0.953062 + - - -1.835515 + - -0.639086 + - -0.283862 + - - 1.184274 + - -2.074355 + - 0.292242 + - - 2.517571 + - -1.156444 + - 1.022179 + - - 2.692012 + - -1.843 + - -0.607457 + - - 0.88389 + - -0.282168 + - -1.452275 + - - 2.293178 + - 0.575127 + - -0.843461 + - - 1.161678 + - 1.03038 + - 1.292357 + - - -0.441904 + - 2.715704 + - 0.426127 + - - -0.516069 + - 1.871539 + - -1.138725 + - - 0.999805 + - 2.64825 + - -0.614537 + - - -1.25138 + - 0.650391 + - 1.595844 + - - -0.322403 + - -0.845883 + - 1.585986 + - - -1.07042 + - -1.642307 + - -0.759039 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.800804294769215 + value: -18.800804294769208 class: ThermoData xyz_dict: coords: @@ -753,7 +857,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.298529707684008 + value: -28.298529707684 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 044c1b480d..6efdbdb842 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -305,7 +305,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.295847632313606 + value: -22.2958476323136 class: ThermoData xyz_dict: coords: @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.860932906538252 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.727526 + - -0.78638 + - 0.014918 + - - -0.463466 + - -0.004461 + - -0.337646 + - - -0.576567 + - 1.456983 + - 0.092421 + - - 0.777449 + - -0.687429 + - 0.26574 + - - 2.070622 + - -0.109936 + - -0.045472 + - - -1.65993 + - -1.83342 + - -0.319443 + - - -2.619754 + - -0.341233 + - -0.451183 + - - -1.890914 + - -0.794564 + - 1.105611 + - - -0.343214 + - -0.026734 + - -1.437787 + - - -1.449105 + - 1.944862 + - -0.368097 + - - -0.688261 + - 1.535039 + - 1.187294 + - - 0.314534 + - 2.034402 + - -0.197767 + - - 0.785022 + - -1.74337 + - -0.055964 + - - 0.667561 + - -0.711852 + - 1.365165 + - - 2.15931 + - 0.826024 + - 0.342317 + - - 2.193768 + - -0.022836 + - -1.05252 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -775,7 +869,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.54942654933296 + value: -23.549426549332953 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index 007e1777f1..b9d8fa9ff4 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.794953830400853 + value: -20.794953830400846 class: ThermoData xyz_dict: coords: @@ -372,13 +372,102 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.15894649305518 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.999699 + - -1.465238 + - -0.086042 + - - -0.884916 + - -0.001075 + - 0.332779 + - - -2.167032 + - 0.768763 + - 0.009169 + - - 0.312597 + - 0.699966 + - -0.31812 + - - 1.96055 + - 0.055619 + - 0.126778 + - - -1.871988 + - -1.941935 + - 0.385947 + - - -1.120717 + - -1.554069 + - -1.179185 + - - -0.108185 + - -2.037796 + - 0.209382 + - - -0.726767 + - 0.030728 + - 1.424966 + - - -3.037578 + - 0.311162 + - 0.503016 + - - -2.104563 + - 1.816696 + - 0.341106 + - - -2.362844 + - 0.770933 + - -1.076025 + - - 0.34257 + - 1.754761 + - -0.004221 + - - 0.211527 + - 0.702442 + - -1.415675 + - - 1.93176 + - -1.05052 + - -0.642645 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.04788657725333 + value: -16.047886577253326 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index 7a12c7d3cc..c69f53fb35 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.2892515946571 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.699273 + - 0.80239 + - 0.013859 + - - -0.450122 + - -0.004449 + - -0.334454 + - - -0.563207 + - -1.455739 + - 0.127909 + - - 0.793573 + - 0.663663 + - 0.239948 + - - 1.934503 + - -0.036892 + - -0.185661 + - - -1.633247 + - 1.837451 + - -0.356472 + - - -2.59804 + - 0.345752 + - -0.426977 + - - -1.851146 + - 0.844144 + - 1.105493 + - - -0.326318 + - -0.002132 + - -1.431996 + - - 0.351289 + - -2.012968 + - -0.116701 + - - -0.711758 + - -1.506236 + - 1.220012 + - - -1.417504 + - -1.958898 + - -0.350299 + - - 0.713021 + - 0.675388 + - 1.347652 + - - 0.822554 + - 1.721047 + - -0.092743 + - - 2.705989 + - 0.338395 + - 0.244502 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 6aad06d181..37902bb1a6 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.62829240639495 + value: -16.628292406394944 class: ThermoData xyz_dict: coords: @@ -435,6 +435,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.028094463942436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.468373 + - -1.526638 + - -0.196324 + - - -0.433473 + - -0.010554 + - 0.028129 + - - -0.486974 + - 0.228404 + - 1.468481 + - - -1.65453 + - 0.637742 + - -0.623059 + - - 0.850468 + - 0.585357 + - -0.596767 + - - 2.04677 + - 0.067724 + - 0.049134 + - - -1.397764 + - -1.945216 + - 0.215154 + - - 0.369657 + - -2.01884 + - 0.321694 + - - -0.410043 + - -1.776387 + - -1.267865 + - - 0.430354 + - -0.011287 + - 1.848883 + - - -0.596647 + - 1.227951 + - 1.639586 + - - -1.642995 + - 1.731441 + - -0.482497 + - - -2.577045 + - 0.247319 + - -0.169247 + - - -1.684795 + - 0.438413 + - -1.705155 + - - 0.830445 + - 0.429274 + - -1.695976 + - - 0.822391 + - 1.676619 + - -0.436558 + - - 2.287487 + - -0.85198 + - -0.312925 + - - 2.847601 + - 0.666617 + - -0.130296 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -649,7 +753,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.868857689024637 + value: -21.86885768902463 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index 591127440a..7350e1e5af 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.789219887060238 + value: -26.78921988706023 class: ThermoData xyz_dict: coords: @@ -435,6 +435,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.09328044089552 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.800891 + - 0.925175 + - 1.267013 + - - 0.670995 + - 0.084303 + - -0.004434 + - - -0.920754 + - -0.85946 + - -0.00997 + - - -2.176502 + - 0.439618 + - 0.009513 + - - 1.751034 + - -1.002518 + - -0.027707 + - - 0.786471 + - 0.964895 + - -1.250079 + - - 1.78601 + - 1.419759 + - 1.293401 + - - 0.037368 + - 1.716326 + - 1.313121 + - - 0.70283 + - 0.299021 + - 2.165763 + - - -3.146128 + - -0.077305 + - 0.010732 + - - -2.130322 + - 1.078681 + - -0.884035 + - - -2.119468 + - 1.062216 + - 0.914011 + - - 2.749235 + - -0.53663 + - -0.02485 + - - 1.676512 + - -1.657134 + - 0.853887 + - - 1.667677 + - -1.627725 + - -0.929601 + - - 0.024299 + - 1.758606 + - -1.26102 + - - 1.772327 + - 1.458129 + - -1.273375 + - - 0.675439 + - 0.367874 + - -2.166988 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -649,7 +753,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.43875868290895 + value: -27.438758682908944 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index 3af98cd152..d52fac7cb1 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.498719599832217 + value: -27.498719599832214 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.479303483098594 + value: -28.479303483098587 class: ThermoData xyz_dict: coords: @@ -435,6 +435,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.925488149900943 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.127928 + - -0.855121 + - -1.459402 + - - -0.24462 + - -0.395642 + - -0.00262 + - - -0.943209 + - 1.320385 + - -0.080505 + - - -1.215438 + - -1.305069 + - 0.754073 + - - 1.123275 + - -0.402327 + - 0.707244 + - - 2.238254 + - 0.402692 + - 0.052103 + - - 0.490933 + - -0.172087 + - -2.059032 + - - 0.334008 + - -1.854774 + - -1.49576 + - - -1.119193 + - -0.919448 + - -1.932406 + - - -1.028664 + - 1.512886 + - 1.252353 + - - -0.844473 + - -2.343564 + - 0.74969 + - - -2.213134 + - -1.290301 + - 0.292611 + - - -1.319488 + - -0.99151 + - 1.804426 + - - 1.437134 + - -1.458265 + - 0.796566 + - - 0.972507 + - -0.0475 + - 1.741351 + - - 1.930284 + - 1.4478 + - -0.099019 + - - 2.523196 + - -0.012419 + - -0.926295 + - - 3.13813 + - 0.397642 + - 0.68449 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -753,7 +857,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.785021908852517 + value: -30.78502190885251 class: ThermoData xyz_dict: coords: @@ -857,7 +961,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.369028498344104 + value: -25.369028498344097 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index 6f7516dd89..e4e7a75f32 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.35376441759065 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.255969 + - -0.805904 + - 0.336164 + - - 3.6e-05 + - -0.006046 + - -0.021116 + - - 0.00121 + - 0.189979 + - -1.473216 + - - 0.00383 + - 1.326223 + - 0.748216 + - - 1.250821 + - -0.813606 + - 0.337149 + - - -1.271997 + - -1.756613 + - -0.216184 + - - -2.166609 + - -0.24362 + - 0.071878 + - - -1.296776 + - -1.021157 + - 1.414707 + - - -0.811211 + - 0.740045 + - -1.74998 + - - 0.817249 + - 0.734985 + - -1.749345 + - - -0.885258 + - 1.925353 + - 0.492573 + - - 0.896781 + - 1.919878 + - 0.493265 + - - 0.002927 + - 1.170459 + - 1.838819 + - - 1.261463 + - -1.764377 + - -0.215221 + - - 2.165105 + - -0.256908 + - 0.073621 + - - 1.289435 + - -1.02914 + - 1.415715 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -681,7 +775,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.39268918851621 + value: -29.392689188516204 class: ThermoData xyz_dict: coords: @@ -775,7 +869,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.589212984232034 + value: -27.589212984232027 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index f1cc84d2cf..63f3e1d378 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.5349213848366 + value: -25.534921384836593 class: ThermoData xyz_dict: coords: @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.396909954246254 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.83658 + - 0.72399 + - 1.257289 + - - 0.344583 + - 0.004336 + - 0.000122 + - - -1.506332 + - -0.075836 + - 0.00023 + - - 0.836621 + - 0.719715 + - -1.259466 + - - 0.814412 + - -1.453616 + - 0.002605 + - - 0.488522 + - 1.768212 + - 1.281362 + - - 0.475967 + - 0.223232 + - 2.167269 + - - 1.939128 + - 0.736842 + - 1.280293 + - - -1.720486 + - 1.256293 + - -0.002142 + - - 0.476046 + - 0.215863 + - -2.167752 + - - 0.488559 + - 1.763847 + - -1.287101 + - - 1.939169 + - 0.732497 + - -1.282471 + - - 0.456668 + - -1.987834 + - 0.89579 + - - 1.915356 + - -1.487944 + - 0.002705 + - - 0.456737 + - -1.990848 + - -0.8888 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -645,7 +734,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.380962013501865 + value: -26.380962013501858 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index 930d733ad8..b325d3237e 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 73.64906891869457 + value: 73.64906891869454 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 80.8926006801893 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.995478 + - 0.037057 + - 0.000138 + - - 0.550845 + - 0.017403 + - -5.4e-05 + - - -0.188929 + - 1.105126 + - 0.00108 + - - -1.40921 + - 0.593937 + - 0.000363 + - - -1.39569 + - -0.753094 + - -0.001148 + - - -0.145007 + - -1.099806 + - -0.001391 + - - 2.358067 + - 0.554189 + - 0.897345 + - - 2.358277 + - 0.556226 + - -0.895807 + - - 2.336803 + - -1.003401 + - -0.001003 + - - -2.314974 + - 1.195129 + - 0.00093 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index ab3a6aca90..55273eba55 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.904007927062906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.466322 + - -1.208587 + - 0.279046 + - - 0.612973 + - 0.040218 + - 0.474912 + - - 1.220017 + - 1.260769 + - -0.229224 + - - -0.795914 + - -0.189329 + - -0.075716 + - - -1.79611 + - 0.420813 + - 0.619668 + - - -1.005723 + - -0.833017 + - -1.08261 + - - 1.059809 + - -2.064812 + - 0.837076 + - - 1.485554 + - -1.483621 + - -0.7851 + - - 2.497338 + - -1.032201 + - 0.620155 + - - 0.538382 + - 0.26162 + - 1.554132 + - - 0.607894 + - 2.162571 + - -0.076285 + - - 1.289604 + - 1.076911 + - -1.312128 + - - 2.231961 + - 1.465185 + - 0.151398 + - - -1.623559 + - 0.95534 + - 1.45753 + - - -2.741114 + - 0.34995 + - 0.265861 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index bbcf54cce9..814e2070ac 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.69431358092687 + value: 22.694313580926863 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.337846077378586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.272702 + - 0.103763 + - -4.3e-05 + - - 0.779573 + - 0.218633 + - -3.4e-05 + - - -0.231488 + - -1.189432 + - -0.00019 + - - -1.671089 + - -0.243861 + - -9.3e-05 + - - -1.389842 + - 1.092603 + - 5.2e-05 + - - 0.014275 + - 1.354855 + - 8.6e-05 + - - 2.721607 + - 1.106536 + - 8.9e-05 + - - 2.641035 + - -0.431787 + - -0.888645 + - - 2.641027 + - -0.432017 + - 0.888425 + - - -2.647223 + - -0.726054 + - -0.000149 + - - -2.156712 + - 1.867619 + - 0.000133 + - - 0.448107 + - 2.356006 + - 0.000196 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -389,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.831359139665505 + value: 25.831359139665498 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index f798f3f2ce..5a709663ba 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.71014231623674 + value: -16.710142316236734 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.59176342942264 + value: -17.591763429422635 class: ThermoData xyz_dict: coords: @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.466934907882855 + value: -18.466934907882848 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.290314204382408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086422 + - 1.268285 + - -0.111637 + - - 0.402019 + - -2.0e-05 + - 0.38707 + - - 1.08637 + - -1.268377 + - -0.111578 + - - -1.397036 + - 9.0e-06 + - 0.019955 + - - 0.594168 + - 2.168957 + - 0.280513 + - - 1.061113 + - 1.318314 + - -1.21235 + - - 2.143417 + - 1.283938 + - 0.19968 + - - 0.414105 + - 5.0e-06 + - 1.48961 + - - 0.59408 + - -2.16901 + - 0.280615 + - - 1.061056 + - -1.318456 + - -1.212289 + - - 2.143365 + - -1.284058 + - 0.199737 + - - -1.275056 + - -1.6e-05 + - -1.324808 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index 903d4d8add..54a8ed0e34 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.64078005814646 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.18369 + - -0.792264 + - 0.103445 + - - 0.001555 + - 0.051099 + - -0.35538 + - - -0.066862 + - 1.359603 + - 0.171603 + - - 1.331597 + - -0.532865 + - 0.08762 + - - -1.202676 + - -0.853141 + - 1.202627 + - - -2.136554 + - -0.350969 + - -0.231566 + - - -1.129547 + - -1.813259 + - -0.303863 + - - -0.006462 + - 0.089022 + - -1.464839 + - - -0.902384 + - 1.750262 + - -0.098216 + - - 1.477041 + - -1.541009 + - -0.327087 + - - 1.369795 + - -0.594479 + - 1.186151 + - - 2.158765 + - 0.108673 + - -0.24752 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -389,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.325257446218835 + value: -56.32525744621882 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index b57283b1ae..381c80030b 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -184,6 +184,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 91.44022940724398 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.259221 + - -5.0e-06 + - -3.9e-05 + - - -0.11477 + - 3.0e-05 + - -9.1e-05 + - - -1.343877 + - 6.2e-05 + - -0.000138 + - - 1.816754 + - 0.939442 + - -1.8e-05 + - - 1.816706 + - -0.93948 + - -1.8e-05 + - - -2.417817 + - 9.0e-05 + - -0.000178 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -322,7 +366,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 85.91141521195382 + value: 85.9114152119538 class: ThermoData xyz_dict: coords: @@ -366,7 +410,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 90.12290996080881 + value: 90.12290996080878 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propynylidyne.yml b/input/reference_sets/main/2-Propynylidyne.yml index 933bd57722..b238dd13eb 100644 --- a/input/reference_sets/main/2-Propynylidyne.yml +++ b/input/reference_sets/main/2-Propynylidyne.yml @@ -239,5 +239,5 @@ reference_data: units: kJ/mol value: 722.29 class: ThermoData -smiles: '[C]C#C' +smiles: C#C[CH2] symmetry_number: 1.0 diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index e1ca0a37e8..310cc1ef10 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.796819912378723 + value: -28.79681991237872 class: ThermoData xyz_dict: coords: @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.703207996852342 + value: -30.70320799685234 class: ThermoData xyz_dict: coords: @@ -435,6 +435,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.263880352676626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.808226 + - -1.523358 + - 0.226227 + - - -0.797916 + - -0.00548 + - 0.011099 + - - -0.871953 + - 0.71265 + - 1.363238 + - - -2.006809 + - 0.394056 + - -0.848515 + - - 0.467197 + - 0.425283 + - -0.760725 + - - 2.083814 + - 0.080309 + - 0.013766 + - - -1.745254 + - -1.839949 + - 0.710002 + - - 0.023835 + - -1.839661 + - 0.873434 + - - -0.725823 + - -2.06366 + - -0.731271 + - - -0.904379 + - 1.806026 + - 1.229589 + - - -1.778464 + - 0.413781 + - 1.912345 + - - 0.002535 + - 0.472833 + - 1.98603 + - - -2.022361 + - 1.479632 + - -1.035781 + - - -2.948573 + - 0.127662 + - -0.343874 + - - -1.99231 + - -0.11764 + - -1.824185 + - - 0.459995 + - 1.518695 + - -0.894787 + - - 0.464194 + - -0.014708 + - -1.770043 + - - 2.120466 + - -1.241923 + - -0.244623 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -545,7 +649,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.370735777731888 + value: -17.370735777731884 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index f8b5d99ee0..fbbbc17b51 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -76.46227769801794 + value: -76.46227769801791 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.86943729107192 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.889213 + - -0.555615 + - 0.000388 + - - 0.691334 + - 0.350132 + - 0.000359 + - - 0.744687 + - 1.554764 + - 0.000346 + - - -0.691286 + - -0.350084 + - 0.000355 + - - -0.744639 + - -1.554716 + - 0.000335 + - - -1.889164 + - 0.555663 + - 0.000386 + - - 1.860389 + - -1.215416 + - -0.879461 + - - 2.806759 + - 0.044149 + - 0.000296 + - - 1.860465 + - -1.215234 + - 0.880378 + - - -2.806711 + - -0.044101 + - 0.000285 + - - -1.86042 + - 1.215274 + - 0.880382 + - - -1.860337 + - 1.215471 + - -0.879457 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 37ea6c0f56..d442c551b4 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -288,6 +288,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.570552644231423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.053051 + - -1.259988 + - 0.213404 + - - -1.3746 + - -0.577094 + - -0.168538 + - - -1.172948 + - 0.902528 + - 0.046202 + - - 0.106344 + - 1.285188 + - 0.085515 + - - 1.283086 + - -0.023987 + - -0.040228 + - - 0.161597 + - -2.153103 + - -0.387767 + - - -0.04987 + - -1.545474 + - 1.276411 + - - -2.208222 + - -0.983935 + - 0.424423 + - - -1.62036 + - -0.761678 + - -1.230864 + - - -2.006641 + - 1.605806 + - 0.089425 + - - 0.467435 + - 2.311933 + - 0.164853 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -363,7 +432,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.061624563049875 + value: 33.06162456304986 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index 04838e83f5..23a34d2754 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -477,6 +477,120 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.42844753598168 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.979265 + - -1.20873 + - 0.838783 + - - -0.705238 + - -0.318831 + - -0.375815 + - - -1.810276 + - 0.727433 + - -0.534972 + - - 0.705249 + - 0.318825 + - -0.375807 + - - 1.81029 + - -0.727441 + - -0.534927 + - - 0.979254 + - 1.208744 + - 0.838781 + - - -1.954706 + - -1.709195 + - 0.739058 + - - -0.217948 + - -1.993694 + - 0.959443 + - - -1.008232 + - -0.620623 + - 1.770023 + - - -0.742536 + - -0.965722 + - -1.271391 + - - -1.885055 + - 1.377261 + - 0.351603 + - - -2.791061 + - 0.245367 + - -0.668208 + - - -1.631127 + - 1.372069 + - -1.409707 + - - 0.742563 + - 0.965701 + - -1.271394 + - - 1.885053 + - -1.377255 + - 0.35166 + - - 2.791078 + - -0.245378 + - -0.668152 + - - 1.631159 + - -1.372091 + - -1.409655 + - - 1.008205 + - 0.620653 + - 1.770031 + - - 0.217934 + - 1.993709 + - 0.959414 + - - 1.954696 + - 1.709209 + - 0.739064 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index c93b5c0786..bd9a5b0e25 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.061318789706885 + value: 23.06131878970688 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.04123780435862 + value: 22.041237804358612 class: ThermoData xyz_dict: coords: @@ -288,6 +288,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.964377003367186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.006518 + - -1.344501 + - 0.000136 + - - -1.252449 + - -1.8e-05 + - 0.000267 + - - -0.006557 + - 1.344501 + - 0.000135 + - - 1.332323 + - 0.665839 + - -9.0e-06 + - - 1.332343 + - -0.6658 + - -9.0e-06 + - - -0.137679 + - -1.983592 + - -0.888346 + - - -0.137488 + - -1.983589 + - 0.888649 + - - -0.137546 + - 1.983586 + - 0.888648 + - - -0.137738 + - 1.983587 + - -0.888348 + - - 2.247766 + - 1.2634 + - -0.000108 + - - 2.247803 + - -1.263335 + - -0.000107 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -501,7 +570,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.978902667558014 + value: 20.978902667558007 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 85dc0d3914..42b45e7431 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.23743289581339 + value: -19.237432895813384 class: ThermoData xyz_dict: coords: @@ -414,13 +414,112 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.716272703211889 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.415475 + - 1.163675 + - 0.225121 + - - 1.018741 + - 0.997643 + - -0.348824 + - - 0.607949 + - -0.784647 + - -0.430787 + - - 0.7261 + - -1.309776 + - 0.971863 + - - -1.201605 + - -0.606041 + - -0.760253 + - - -1.915564 + - -0.001973 + - 0.401507 + - - -2.712264 + - 1.064835 + - 0.332463 + - - 2.651604 + - 2.229909 + - 0.352202 + - - 3.180426 + - 0.719596 + - -0.430038 + - - 2.474233 + - 0.672487 + - 1.206833 + - - 0.931383 + - 1.39122 + - -1.374562 + - - 0.260877 + - 1.481946 + - 0.285708 + - - -1.525387 + - -1.645301 + - -0.92962 + - - -1.326903 + - -0.041196 + - -1.697303 + - - -1.726978 + - -0.49357 + - 1.361784 + - - -2.908376 + - 1.577915 + - -0.61469 + - - -3.208316 + - 1.458449 + - 1.222963 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.484596291595294 + value: -6.484596291595293 class: ThermoData xyz_dict: coords: @@ -618,7 +717,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.188605792878732 + value: -17.188605792878725 class: ThermoData xyz_dict: coords: @@ -816,7 +915,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.950593803917602 + value: -11.950593803917599 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index a23eebac75..4c6bdae6e8 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -435,13 +435,117 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.158727320405205 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.398596 + - -1.427719 + - -0.306602 + - - -1.161337 + - -0.036244 + - 0.281958 + - - -2.486029 + - 0.681416 + - 0.540985 + - - -0.25351 + - 0.827976 + - -0.601785 + - - 1.123263 + - 0.251752 + - -0.922064 + - - 2.20131 + - -0.056818 + - 0.520175 + - - -2.079448 + - -2.013586 + - 0.329556 + - - -0.465983 + - -2.004998 + - -0.40444 + - - -1.854769 + - -1.358617 + - -1.308512 + - - -0.65265 + - -0.157136 + - 1.255015 + - - -3.126353 + - 0.103036 + - 1.224404 + - - -3.045303 + - 0.826742 + - -0.398326 + - - -2.323253 + - 1.673141 + - 0.99018 + - - -0.768498 + - 1.017494 + - -1.562193 + - - -0.121004 + - 1.810573 + - -0.119182 + - - 1.050927 + - -0.671266 + - -1.515873 + - - 1.692041 + - 0.968041 + - -1.53322 + - - 1.55072 + - -1.139048 + - 0.993047 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.89743961292637 + value: -18.897439612926362 class: ThermoData xyz_dict: coords: @@ -545,7 +649,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.281357405665762 + value: -15.281357405665759 class: ThermoData xyz_dict: coords: @@ -857,7 +961,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.22992438874219 + value: -24.229924388742184 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index b14b7e4320..eda719b308 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.290074660545198 + value: -27.29007466054519 class: ThermoData xyz_dict: coords: @@ -435,6 +435,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.48652620426431 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.175909 + - 1.612926 + - 0.426899 + - - 0.447021 + - 0.282445 + - 0.58775 + - - 1.342454 + - -1.077089 + - -0.267853 + - - -1.058028 + - 0.355566 + - 0.249584 + - - -1.341161 + - 0.648199 + - -1.223714 + - - -1.806278 + - -0.893055 + - 0.713451 + - - 1.210183 + - 1.932305 + - -0.626241 + - - 0.664306 + - 2.402858 + - 0.999949 + - - 2.211538 + - 1.537877 + - 0.786125 + - - 0.526526 + - -0.024388 + - 1.644081 + - - 1.413294 + - -0.488118 + - -1.479596 + - - -1.438945 + - 1.210981 + - 0.838413 + - - -1.008512 + - -0.187476 + - -1.859558 + - - -2.421174 + - 0.778544 + - -1.388673 + - - -0.842643 + - 1.565533 + - -1.571552 + - - -2.886983 + - -0.792488 + - 0.531399 + - - -1.661227 + - -1.071217 + - 1.790518 + - - -1.448923 + - -1.783295 + - 0.173246 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -545,7 +649,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.591459222443756 + value: -16.59145922244375 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index 74468a8c63..1cb7bdb34e 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -393,13 +393,107 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.06740168130304 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.946458 + - -0.518072 + - 0.431495 + - - 0.747426 + - 0.272013 + - -0.046684 + - - -0.62595 + - -0.228686 + - 0.40019 + - - -1.068958 + - -1.361029 + - -0.539421 + - - -1.644968 + - 0.904665 + - 0.433179 + - - 0.869304 + - 1.246729 + - -0.748438 + - - 2.836489 + - -0.238555 + - -0.145434 + - - 1.772686 + - -1.602178 + - 0.36705 + - - 2.120128 + - -0.281315 + - 1.493896 + - - -0.509486 + - -0.654993 + - 1.412396 + - - -0.348522 + - -2.192745 + - -0.559376 + - - -2.039241 + - -1.767321 + - -0.217513 + - - -1.182151 + - -0.98327 + - -1.567407 + - - -1.736104 + - 1.364431 + - -0.561231 + - - -1.342727 + - 1.695305 + - 1.135389 + - - -2.632827 + - 0.530084 + - 0.740145 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.885864026818524 + value: -51.88586402681851 class: ThermoData xyz_dict: coords: @@ -493,7 +587,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.414796677394335 + value: -49.41479667739432 class: ThermoData xyz_dict: coords: @@ -587,7 +681,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.43692669033517 + value: -59.436926690335156 class: ThermoData xyz_dict: coords: @@ -681,7 +775,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.62809098149995 + value: -61.628090981499945 class: ThermoData xyz_dict: coords: @@ -775,7 +869,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.4014631717653 + value: -56.401463171765286 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index 80cdd678fc..170e4d77c0 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.798253394164389 + value: -8.798253394164385 class: ThermoData xyz_dict: coords: @@ -435,6 +435,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.091994392478629 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.585244 + - -0.02043 + - 4.7e-05 + - - 1.266707 + - 0.739486 + - 1.9e-05 + - - 1.0e-06 + - -0.087618 + - 1.3e-05 + - - -1.266706 + - 0.739487 + - -3.3e-05 + - - -2.585243 + - -0.020429 + - -2.0e-05 + - - 0.0 + - -1.424315 + - 4.5e-05 + - - 2.680744 + - -0.661861 + - -0.889354 + - - 3.434185 + - 0.678669 + - 4.9e-05 + - - 2.680721 + - -0.661837 + - 0.889467 + - - 1.230227 + - 1.413754 + - 0.874929 + - - 1.230251 + - 1.413731 + - -0.874909 + - - -1.230226 + - 1.413709 + - -0.874978 + - - -1.230248 + - 1.413777 + - 0.87486 + - - -2.680723 + - -0.661881 + - -0.889408 + - - -2.680741 + - -0.661816 + - 0.889413 + - - -3.434184 + - 0.67867 + - -5.5e-05 + - - 0.927528 + - -2.000372 + - 7.6e-05 + - - -0.927528 + - -2.000372 + - 4.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index d0b69f14c8..04c7d7b98b 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.332551075603686 + value: 15.332551075603682 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.736828146675542 + value: 14.736828146675538 class: ThermoData xyz_dict: coords: @@ -288,6 +288,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.719457872248626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.125536 + - 0.024187 + - -2.0e-06 + - - 0.632614 + - 0.025787 + - -0.00013 + - - -0.038506 + - -1.098826 + - -0.00091 + - - -1.360877 + - -0.760973 + - -0.000805 + - - -1.483293 + - 0.564544 + - 3.7e-05 + - - -0.256085 + - 1.146227 + - 0.000514 + - - 2.516208 + - 0.542024 + - -0.888217 + - - 2.516054 + - 0.540854 + - 0.888961 + - - 2.497302 + - -1.008179 + - -0.000649 + - - -2.498857 + - 0.953705 + - 0.0002 + - - -0.009342 + - 2.203869 + - 0.001213 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -363,7 +432,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.369931325212303 + value: 20.3699313252123 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index ed06c09cc7..9dfcfb4e84 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.18318875366899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.469479 + - -0.19562 + - -4.0e-06 + - - 0.977474 + - -0.028022 + - 2.0e-06 + - - 0.073184 + - -1.057788 + - 3.0e-05 + - - -1.555735 + - -0.500981 + - 2.8e-05 + - - -1.04629 + - 1.141123 + - -9.0e-06 + - - 0.31602 + - 1.244367 + - -2.0e-05 + - - 2.752784 + - -1.257051 + - 2.2e-05 + - - 2.920899 + - 0.275521 + - 0.886963 + - - 2.920885 + - 0.275473 + - -0.887004 + - - 0.288278 + - -2.125748 + - 5.0e-05 + - - -1.778952 + - 1.94661 + - -2.1e-05 + - - 0.844245 + - 2.19923 + - -4.3e-05 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index 0c0f37d907..d3f9dda151 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -351,6 +351,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.816152743910678 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.492652 + - -1.229399 + - 0.295114 + - - -0.883374 + - -1.009766 + - -0.318753 + - - -1.436181 + - 0.347666 + - 0.120237 + - - -0.341842 + - 1.379106 + - 0.058297 + - - 0.945019 + - 1.034348 + - -0.074004 + - - 1.416436 + - -0.231005 + - -0.097025 + - - 0.415405 + - -1.227393 + - 1.399095 + - - 0.929293 + - -2.188381 + - -0.01455 + - - -0.786794 + - -1.038884 + - -1.416353 + - - -1.55265 + - -1.833418 + - -0.028066 + - - -2.275731 + - 0.645722 + - -0.528385 + - - -1.852619 + - 0.281559 + - 1.141504 + - - -0.592145 + - 2.441342 + - 0.083248 + - - 1.750027 + - 1.7646 + - -0.185315 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index d914197f51..ed2e877dd4 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.096196765714154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.212485 + - -0.193643 + - 0.0 + - - 1.045587 + - -0.011617 + - 0.0 + - - 0.056974 + - 1.151616 + - 0.0 + - - 0.043674 + - -0.957728 + - 0.0 + - - -0.945408 + - 0.026549 + - 0.0 + - - -2.254601 + - -0.158728 + - 0.0 + - - 0.091935 + - 1.779353 + - -0.901053 + - - 0.091935 + - 1.779353 + - 0.901053 + - - -2.924432 + - 0.70058 + - 0.0 + - - -2.674366 + - -1.165287 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -337,7 +401,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.458560629487746 + value: -30.45856062948774 class: ThermoData xyz_dict: coords: @@ -401,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.01054760322732 + value: -42.01054760322731 class: ThermoData xyz_dict: coords: @@ -465,7 +529,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.899102757414454 + value: -44.89910275741444 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index 8c6f7aad58..524b746e5d 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.406696637934875 + value: 29.406696637934868 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.017425650950713 + value: 28.017425650950706 class: ThermoData xyz_dict: coords: @@ -288,6 +288,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.19148150857679 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.434906 + - -0.166612 + - -7.4e-05 + - - 0.944266 + - -0.033689 + - -1.0e-05 + - - 0.042395 + - -1.064539 + - 0.00027 + - - -1.565229 + - -0.451144 + - 0.000229 + - - -0.914154 + - 1.151115 + - -0.00016 + - - 0.378343 + - 1.219627 + - -0.000252 + - - 2.743181 + - -1.220352 + - 0.000182 + - - 2.862535 + - 0.32598 + - 0.885835 + - - 2.862419 + - 0.325513 + - -0.886298 + - - 0.246438 + - -2.13336 + - 0.000493 + - - -1.573681 + - 2.02168 + - -0.000311 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -432,7 +501,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.311961230475514 + value: 30.311961230475507 class: ThermoData xyz_dict: coords: @@ -501,7 +570,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.399831862670634 + value: 27.399831862670627 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 8e6ef38d2c..8b40525ffb 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 75.68174612198969 + value: 75.68174612198966 class: ThermoData xyz_dict: coords: @@ -246,6 +246,65 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 87.01940145398478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.237727 + - -0.143887 + - 0.0 + - - 2.085785 + - -0.043144 + - 0.0 + - - 0.652037 + - 0.047485 + - 0.0 + - - -0.180717 + - -1.045183 + - 0.0 + - - -1.80736 + - -0.517074 + - 0.0 + - - -1.250464 + - 1.124488 + - 0.0 + - - 0.034104 + - 1.271107 + - 0.0 + - - 0.096202 + - -2.097171 + - 0.0 + - - -1.959851 + - 1.954262 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -370,7 +429,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 76.83334300589088 + value: 76.83334300589085 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index 332120a4cc..cf32999b19 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.203270876734898 + value: -25.20327087673489 class: ThermoData xyz_dict: coords: @@ -330,6 +330,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.868855600245162 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.152008 + - 0.0065 + - -0.003358 + - - 0.66754 + - 0.107515 + - -0.001182 + - - -0.020458 + - 1.172524 + - 0.0301 + - - -1.42097 + - 0.770336 + - 0.017399 + - - -1.384606 + - -0.776165 + - -0.029098 + - - 0.011025 + - -1.077731 + - -0.036837 + - - 2.491225 + - -0.521786 + - -0.906194 + - - 2.588562 + - 1.010412 + - 0.02707 + - - 2.490186 + - -0.575061 + - 0.866522 + - - -1.933806 + - 1.153688 + - 0.913811 + - - -1.93311 + - 1.206929 + - -0.854723 + - - -1.842457 + - -1.199349 + - -0.935689 + - - -1.844235 + - -1.253102 + - 0.849464 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -415,7 +494,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.936269533209174 + value: -18.936269533209167 class: ThermoData xyz_dict: coords: @@ -494,7 +573,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.92528121507882 + value: -28.92528121507881 class: ThermoData xyz_dict: coords: @@ -573,7 +652,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.55364419874015 + value: -30.553644198740145 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index b055c9b159..60d12d65aa 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.808513360533512 + value: 13.808513360533508 class: ThermoData xyz_dict: coords: @@ -288,6 +288,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.791874631195473 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.099125 + - 0.010458 + - 0.000125 + - - 0.616315 + - 0.108552 + - 0.000196 + - - -0.259676 + - 1.154285 + - -0.000855 + - - -1.529165 + - 0.512489 + - 1.2e-05 + - - -1.413511 + - -0.788051 + - 0.001439 + - - -0.071074 + - -1.038895 + - 0.001552 + - - 2.451734 + - -0.534607 + - -0.887801 + - - 2.451958 + - -0.532543 + - 0.889226 + - - 2.54425 + - 1.01277 + - -0.001094 + - - -0.033289 + - 2.216214 + - -0.002059 + - - -2.523197 + - 0.957999 + - -0.000361 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index 5e8e1ad59a..2e07f15515 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -204,6 +204,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.059077134220374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.162931 + - -0.146786 + - 3.5e-05 + - - -0.239279 + - 0.393775 + - 1.0e-06 + - - -1.233446 + - -0.279643 + - -0.000734 + - - 1.703083 + - 0.225903 + - 0.884924 + - - 1.703593 + - 0.227114 + - -0.884031 + - - 1.151519 + - -1.244312 + - -0.000719 + - - -0.310943 + - 1.513297 + - 0.000735 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index e649ee526c..40d0e9b133 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.5090788942519313 + value: -3.5090788942519304 class: ThermoData xyz_dict: coords: @@ -246,13 +246,72 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.0076688843426718 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.829855 + - -0.093125 + - 6.0e-06 + - - 0.414013 + - 0.377722 + - 9.2e-05 + - - -0.544039 + - -0.457742 + - -0.000118 + - - -1.771642 + - 0.157138 + - 4.0e-06 + - - 2.365437 + - 0.282229 + - 0.8862 + - - 2.365465 + - 0.28264 + - -0.885996 + - - 1.865611 + - -1.190562 + - -0.000248 + - - 0.197568 + - 1.457706 + - 0.000339 + - - -2.390199 + - -0.579064 + - -0.000176 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.7700932932526345 + value: 1.770093293252634 class: ThermoData xyz_dict: coords: @@ -429,7 +488,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.138265125075756 + value: -5.138265125075755 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index f64829ddc8..4a3accb429 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -225,13 +225,67 @@ calculated_data: - H - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -95.88197382647992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.38822 + - -0.122758 + - 0.000504 + - - -0.094486 + - 0.122989 + - -0.002367 + - - -0.629926 + - 1.198398 + - -0.013494 + - - 1.919321 + - 0.834726 + - -0.008718 + - - 1.667258 + - -0.702542 + - 0.891787 + - - 1.667767 + - -0.719822 + - -0.879139 + - - -0.789797 + - -1.026205 + - 0.009184 + - - -1.727007 + - -0.783496 + - 0.006423 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -95.96084410982996 + value: -95.96084410982994 class: ThermoData xyz_dict: coords: @@ -339,7 +393,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -101.1638888361865 + value: -101.16388883618647 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 13a15b1865..9c0b315b7d 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.013528420350184 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.264975 + - -0.572627 + - 0.255396 + - - 0.04283 + - 0.076733 + - -0.360375 + - - 0.122998 + - 1.073552 + - -1.034948 + - - -1.285616 + - -0.595578 + - -0.081637 + - - 2.153467 + - 0.036633 + - 0.049577 + - - 1.134973 + - -0.69265 + - 1.342094 + - - 1.405243 + - -1.580918 + - -0.165503 + - - -2.084073 + - -0.084976 + - -0.63365 + - - -1.504064 + - -0.55992 + - 0.99748 + - - -1.250756 + - -1.658112 + - -0.368051 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 0e9dbfcf72..c2251c7ffd 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -194,7 +194,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.563597405172972 + value: -6.56359740517297 class: ThermoData xyz_dict: coords: @@ -247,13 +247,72 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.37756746166034444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.353917 + - -0.357217 + - -4.7e-05 + - - -0.083813 + - 0.125463 + - -0.000783 + - - -0.360014 + - 1.320005 + - -0.002754 + - - -1.133207 + - -0.867557 + - 0.000897 + - - 2.027518 + - 0.508218 + - -0.001243 + - - 1.555288 + - -0.978916 + - -0.886176 + - - 1.555245 + - -0.976462 + - 0.887806 + - - -2.17046 + - -0.52554 + - 0.00036 + - - -0.919826 + - -1.939419 + - 0.002659 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.2592162307354856 + value: -0.2592162307354855 class: ThermoData xyz_dict: coords: @@ -312,7 +371,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.043318701059855 + value: -2.043318701059854 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index f4be61737d..e895935cad 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.61933331533819 + value: -55.619333315338174 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.11792610335341 + value: -56.1179261033534 class: ThermoData xyz_dict: coords: @@ -204,6 +204,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.4504743389452 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.314402 + - -0.991779 + - -0.000128 + - - 0.466952 + - 0.245237 + - 0.000473 + - - 0.82963 + - 1.368735 + - 0.002896 + - - -1.293536 + - -0.147024 + - -0.003101 + - - 1.081273 + - -1.595878 + - -0.88805 + - - 2.373118 + - -0.705611 + - 0.00228 + - - 1.078056 + - -1.598983 + - 0.884818 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index e585d3fb54..05362771e1 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.8974613258934416 + value: -1.8974613258934412 class: ThermoData xyz_dict: coords: @@ -184,6 +184,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.415173435006354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.160572 + - -0.097974 + - -9.0e-06 + - - -0.249737 + - 0.431195 + - -3.1e-05 + - - -1.263592 + - -0.170365 + - 4.2e-05 + - - 1.683328 + - 0.292764 + - -0.884677 + - - 1.175665 + - -1.199472 + - 0.000112 + - - 1.68338 + - 0.292962 + - 0.88454 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index bfb25eb0ab..160669b599 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.62617268987882 + value: 56.626172689878814 class: ThermoData xyz_dict: coords: @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.80516624866419 + value: 55.80516624866418 class: ThermoData xyz_dict: coords: @@ -141,13 +141,47 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.010376825902135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -2.0e-06 + - 0.603393 + - - 0.0 + - 2.0e-06 + - -0.603393 + - - 0.0 + - -5.0e-06 + - 1.677976 + - - 0.0 + - 5.0e-06 + - -1.677976 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.12889697745064 + value: 60.12889697745062 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index ee58369ed1..36e246a979 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -465,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.64959454752639 + value: -30.649594547526384 class: ThermoData xyz_dict: coords: @@ -603,6 +603,150 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.689826815777872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.448141 + - 1.023908 + - - 0.0 + - -6.0e-05 + - 1.539075 + - - 1.254023 + - 0.72406 + - 1.023953 + - - 1.256669 + - 0.725555 + - -0.513039 + - - 1.254135 + - -0.724025 + - -1.023913 + - - 0.0 + - -1.451056 + - -0.513092 + - - -1.254135 + - -0.724025 + - -1.023913 + - - -1.256669 + - 0.725555 + - -0.513039 + - - -1.254023 + - 0.72406 + - 1.023953 + - - 0.0 + - 1.448011 + - -1.023974 + - - -0.88612 + - -1.984565 + - 1.403185 + - - 0.88612 + - -1.984565 + - 1.403185 + - - 0.0 + - -9.3e-05 + - 2.641124 + - - 2.161683 + - 0.224974 + - 1.403273 + - - 1.275419 + - 1.759677 + - 1.403239 + - - 2.156469 + - 1.24511 + - -0.880349 + - - 1.275754 + - -0.736447 + - -2.12673 + - - 2.161691 + - -1.248051 + - -0.679605 + - - 0.0 + - -2.49006 + - -0.880478 + - - -1.275754 + - -0.736447 + - -2.12673 + - - -2.161691 + - -1.248051 + - -0.679605 + - - -2.156469 + - 1.24511 + - -0.880349 + - - -2.161683 + - 0.224974 + - 1.403273 + - - -1.275419 + - 1.759677 + - 1.403239 + - - 0.0 + - 1.472786 + - -2.126793 + - - 0.0 + - 2.496039 + - -0.6798 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -753,7 +897,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.951000178474757 + value: -24.951000178474754 class: ThermoData xyz_dict: coords: @@ -897,7 +1041,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.101860259843207 + value: -31.1018602598432 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 3ac86dbc66..7b63af0d75 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 47.79693605480145 + value: 47.796936054801435 class: ThermoData xyz_dict: coords: @@ -204,13 +204,62 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.587439561292996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.0e-06 + - 0.0 + - 1.30769 + - - -2.0e-06 + - -1.0e-06 + - 0.0 + - - 0.0 + - -2.0e-06 + - -1.30769 + - - 0.937281 + - 2.0e-06 + - 1.87213 + - - -0.937288 + - -2.0e-06 + - 1.872128 + - - 2.0e-06 + - -0.937287 + - -1.872129 + - - -2.0e-06 + - 0.937282 + - -1.87213 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.93071276775709 + value: 52.93071276775708 class: ThermoData xyz_dict: coords: @@ -308,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.22569949348308 + value: 48.22569949348306 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index 6134c2b6d2..e1e8634257 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -226,6 +226,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.862448966056284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.22881 + - 0.0 + - 0.19794 + - - 0.0 + - 0.0 + - -0.442629 + - - -1.22881 + - 0.0 + - 0.19794 + - - 1.294404 + - 0.0 + - 1.289761 + - - 2.163783 + - 0.0 + - -0.365446 + - - 0.0 + - 0.0 + - -1.538966 + - - -2.163783 + - 0.0 + - -0.365446 + - - -1.294404 + - 0.0 + - 1.289761 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index 0c909f1a4d..bbf32284e5 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.92728632143101 + value: 43.927286321431 class: ThermoData xyz_dict: coords: @@ -121,6 +121,35 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.533456606411995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.152532 + - - -0.801267 + - 0.0 + - -0.500098 + - - 0.801267 + - 0.0 + - -0.500098 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index 5870d6d39e..ed0cf906f7 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -184,6 +184,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.07918760174299 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.724296 + - 0.101209 + - 0.0 + - - 0.651676 + - -0.098742 + - 0.0 + - - -1.246774 + - -0.111223 + - 0.935975 + - - -1.246774 + - -0.111223 + - -0.935975 + - - 1.136614 + - 0.209097 + - -0.835985 + - - 1.136614 + - 0.209097 + - 0.835985 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -234,7 +278,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.17765634524352 + value: 32.177656345243506 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index 7432083bfd..59a900f63b 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 179.9824993768565 + value: 179.98249937685648 class: ThermoData xyz_dict: coords: @@ -183,6 +183,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 178.40024148777766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.67345 + - - 0.0 + - 0.0 + - -0.600535 + - - 0.950728 + - 0.0 + - 1.217752 + - - -0.950728 + - 0.0 + - 1.217752 + - - -0.870237 + - 0.0 + - -1.141212 + - - 0.870237 + - 0.0 + - -1.141212 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -365,7 +409,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 176.38959257144654 + value: 176.38959257144649 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 72fb6bc7be..9140200114 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -141,6 +141,40 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.944978346070132 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1e-05 + - -2.5e-05 + - -0.130143 + - - 0.171267 + - -0.922298 + - 0.269057 + - - 0.713094 + - 0.609365 + - 0.269156 + - - -0.884283 + - 0.312774 + - 0.269191 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -249,7 +283,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.376407790342817 + value: -11.376407790342814 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 5878a7c198..6bc7c5e944 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 151.4941491994467 + value: 151.49414919944664 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 147.19635875536758 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1e-05 + - 4.8e-05 + - -4.0e-05 + - - 0.773614 + - -0.678721 + - -0.0121 + - - 0.327305 + - 0.88608 + - 0.408833 + - - -0.325958 + - 0.16589 + - -0.962133 + - - -0.775006 + - -0.373054 + - 0.565236 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index 7d9566b63b..c7f0bec6ab 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.316377369974266 + value: 27.31637736997426 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.845239891311543 + value: 22.845239891311536 class: ThermoData xyz_dict: coords: @@ -351,6 +351,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.21351865946235 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.326546 + - -1.4e-05 + - 0.054694 + - - -0.941772 + - -1.2e-05 + - 0.003596 + - - -0.220804 + - -1.206345 + - 0.001326 + - - 1.170709 + - -1.200401 + - -0.002843 + - - 1.880868 + - -6.0e-06 + - -0.004998 + - - 1.170704 + - 1.200386 + - -0.002862 + - - -0.220809 + - 1.206324 + - 0.001306 + - - -2.786373 + - 0.84344 + - -0.261572 + - - -2.786369 + - -0.843476 + - -0.261559 + - - -0.762985 + - -2.155837 + - 0.006844 + - - 1.707137 + - -2.15239 + - -0.00535 + - - 2.972235 + - -3.0e-06 + - -0.008931 + - - 1.707127 + - 2.152378 + - -0.005385 + - - -0.762995 + - 2.155815 + - 0.006809 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index cc7ec97cec..5bd7a044e4 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.315438535439363 + value: -14.315438535439359 class: ThermoData xyz_dict: coords: @@ -393,13 +393,107 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.095607723193887 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.755423 + - -0.315287 + - 0.000235 + - - 1.750924 + - 0.660235 + - 0.000183 + - - 0.457452 + - 0.270962 + - 0.000124 + - - 0.034512 + - -1.062752 + - 0.000112 + - - -1.332739 + - -1.352655 + - 4.9e-05 + - - -2.280656 + - -0.335443 + - -1.0e-06 + - - -1.850536 + - 0.995025 + - 1.2e-05 + - - -0.496381 + - 1.299575 + - 7.4e-05 + - - 3.713525 + - 0.218754 + - 0.000275 + - - 2.705835 + - -0.956705 + - 0.897853 + - - 2.705917 + - -0.956718 + - -0.897378 + - - 0.754019 + - -1.881718 + - 0.00015 + - - -1.652207 + - -2.397431 + - 4.0e-05 + - - -3.34616 + - -0.572138 + - -5.0e-05 + - - -2.582123 + - 1.806346 + - -2.6e-05 + - - -0.142848 + - 2.332081 + - 8.5e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.048377379390429 + value: 5.048377379390427 class: ThermoData xyz_dict: coords: @@ -681,7 +775,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.336107433309756 + value: -14.336107433309753 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index ce3cb0d6b8..191771c92e 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.98733690126529 + value: 29.987336901265284 class: ThermoData xyz_dict: coords: @@ -120,13 +120,42 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.835768750038426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.179794 + - - -0.783633 + - 0.0 + - -0.520532 + - - 0.783633 + - 0.0 + - -0.520532 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.89492854350281 + value: 44.89492854350279 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index 09c3f170d0..382c11bf9c 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.6079680692267277 + value: -1.6079680692267273 class: ThermoData xyz_dict: coords: @@ -351,13 +351,97 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.060921060847942 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.213317 + - 0.246044 + - 0.0 + - - 1.326752 + - 1.326681 + - 0.0 + - - -0.044537 + - 1.099124 + - 0.0 + - - -0.533856 + - -0.213026 + - 0.0 + - - 0.356123 + - -1.290978 + - 0.0 + - - 1.730575 + - -1.062431 + - 0.0 + - - -1.998929 + - -0.45903 + - 0.0 + - - -2.836162 + - 0.406188 + - 0.0 + - - 3.290544 + - 0.427356 + - 0.0 + - - 1.712138 + - 2.348414 + - 0.0 + - - -0.761612 + - 1.922919 + - 0.0 + - - -0.032664 + - -2.313567 + - 0.0 + - - 2.426805 + - -1.903486 + - 0.0 + - - -2.289125 + - -1.540904 + - -1.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.257362148732872 + value: 14.257362148732868 class: ThermoData xyz_dict: coords: @@ -441,7 +525,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.487193071695756 + value: 10.487193071695755 class: ThermoData xyz_dict: coords: @@ -525,7 +609,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.9298809895563639 + value: 0.9298809895563637 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index a516f15dc8..e58661633c 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.86224247792231 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.107056 + - -1.391255 + - -0.000251 + - - -1.150929 + - -0.788328 + - -0.000169 + - - -1.257779 + - 0.602588 + - -0.000101 + - - -0.106634 + - 1.390604 + - -0.000116 + - - 1.151352 + - 0.787678 + - -0.000198 + - - 1.258201 + - -0.603239 + - -0.000266 + - - 0.190678 + - -2.480462 + - -0.000304 + - - -2.0524 + - -1.40535 + - -0.000157 + - - -2.24288 + - 1.074755 + - -3.7e-05 + - - -0.190256 + - 2.479811 + - -6.3e-05 + - - 2.052822 + - 1.4047 + - -0.00021 + - - 2.243303 + - -1.075406 + - -0.00033 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -463,7 +537,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.32012981617669 + value: 22.32012981617668 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index e15bd3965f..31c6eb0aef 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -330,6 +330,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.27146350508787 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.286264 + - -0.085749 + - 0.000226 + - - 0.514768 + - 0.000782 + - 0.000131 + - - -0.190901 + - 1.209411 + - 8.6e-05 + - - -1.584551 + - 1.205765 + - 0.0 + - - -2.290045 + - 0.003998 + - -4.8e-05 + - - -1.587262 + - -1.20049 + - -7.0e-06 + - - -0.194915 + - -1.206951 + - 8.5e-05 + - - 2.516714 + - 1.241261 + - 0.000439 + - - 0.346945 + - 2.160437 + - 0.000115 + - - -2.121457 + - 2.157003 + - -3.2e-05 + - - -3.381678 + - 0.005655 + - -0.000117 + - - -2.127111 + - -2.150006 + - -4.2e-05 + - - 0.345509 + - -2.156682 + - 0.000126 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -494,7 +573,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.02706269117051 + value: 34.02706269117049 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 89f1479e15..61d168dc2e 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -352,6 +352,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.99835416747904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.837825 + - -0.000541 + - 0.001005 + - - 1.133534 + - 1.20988 + - 0.000812 + - - -0.252019 + - 1.216012 + - 0.000683 + - - -0.993029 + - -0.00035 + - 0.000743 + - - -0.252183 + - -1.216812 + - 0.00094 + - - 1.133371 + - -1.210867 + - 0.001068 + - - -2.401942 + - -0.000255 + - 0.000613 + - - 2.929726 + - -0.000615 + - 0.001106 + - - 1.6793 + - 2.156216 + - 0.000763 + - - -0.794935 + - 2.164625 + - 0.000533 + - - -0.795227 + - -2.165353 + - 0.000991 + - - 1.67901 + - -2.157277 + - 0.001219 + - - -2.96364 + - -0.936604 + - 0.00066 + - - -2.963513 + - 0.93617 + - 0.000463 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 2a36dcd89c..80fcd4a0c1 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -1,19 +1,19 @@ RMG_version: 3.0.0 adjacency_list: | - 1 C u0 p0 c0 {2,D} {6,S} {10,S} - 2 C u0 p0 c0 {1,D} {3,S} {11,S} - 3 C u0 p0 c0 {2,S} {4,D} {12,S} - 4 C u0 p0 c0 {3,D} {5,S} {7,S} - 5 C u0 p0 c0 {4,S} {6,D} {13,S} - 6 C u0 p0 c0 {1,S} {5,D} {14,S} - 7 C u0 p1 c-1 {4,S} {8,S} {9,S} - 8 H u0 p0 c0 {7,S} - 9 H u0 p0 c0 {7,S} - 10 H u0 p0 c0 {1,S} - 11 H u0 p0 c0 {2,S} - 12 H u0 p0 c0 {3,S} - 13 H u0 p0 c0 {5,S} - 14 H u0 p0 c0 {6,S} + 1 C u0 p0 c0 {2,D} {3,S} {7,S} + 2 C u0 p0 c0 {1,D} {5,S} {10,S} + 3 C u0 p0 c0 {1,S} {6,D} {11,S} + 4 C u0 p0 c0 {5,D} {6,S} {8,S} + 5 C u0 p0 c0 {2,S} {4,D} {9,S} + 6 C u0 p0 c0 {3,D} {4,S} {12,S} + 7 C u0 p1 c-1 {1,S} {13,S} {14,S} + 8 H u0 p0 c0 {4,S} + 9 H u0 p0 c0 {5,S} + 10 H u0 p0 c0 {2,S} + 11 H u0 p0 c0 {3,S} + 12 H u0 p0 c0 {6,S} + 13 H u0 p0 c0 {7,S} + 14 H u0 p0 c0 {7,S} calculated_data: ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) : class: CalculatedDataEntry @@ -351,6 +351,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.07862526122108 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.879296 + - -1.2e-05 + - 0.0 + - - 1.139155 + - 1.1968 + - 0.0 + - - -0.243157 + - 1.211909 + - 1.0e-06 + - - -1.043136 + - -1.0e-06 + - 1.0e-06 + - - -0.243166 + - -1.211917 + - 1.0e-06 + - - 1.139146 + - -1.196819 + - 0.0 + - - -2.426067 + - 4.0e-06 + - 2.0e-06 + - - 2.972529 + - -1.6e-05 + - 0.0 + - - 1.672516 + - 2.15693 + - 0.0 + - - -0.769476 + - 2.173929 + - 1.0e-06 + - - -0.769493 + - -2.173934 + - 1.0e-06 + - - 1.672499 + - -2.156953 + - 0.0 + - - -2.991496 + - 0.937747 + - 3.0e-06 + - - -2.991503 + - -0.937735 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -800,5 +884,5 @@ reference_data: units: kJ/mol value: 123.10000000000007 class: ThermoData -smiles: c1ccc(cc1)[CH2-] +smiles: '[C-]C1=CC=CC=C1' symmetry_number: 2.0 diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index fa003b34c4..869591ca77 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.70448315648644 + value: 54.70448315648643 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.75262388713556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.323156 + - -0.739178 + - 0.0 + - - 0.315394 + - -1.0e-06 + - -1.132707 + - - -0.323151 + - 0.739179 + - 0.0 + - - 0.315394 + - -1.0e-06 + - 1.132707 + - - -1.151671 + - -1.444291 + - 0.0 + - - 1.411404 + - -5.0e-06 + - -1.2306 + - - -0.221048 + - 0.0 + - -2.087677 + - - -1.151661 + - 1.444298 + - 0.0 + - - 1.411404 + - -5.0e-06 + - 1.2306 + - - -0.221048 + - 0.0 + - 2.087677 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index c2f48a833d..dde172369c 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.4326241732665577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.712415 + - - 0.0 + - 0.0 + - -1.451347 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index 49767ae3af..b6f519b0a8 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.319016567315158 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.367255 + - - 0.0 + - 0.0 + - -1.404514 + isotopes: + - 79 + - 19 + symbols: + - Br + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -81,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.62025452909888 + value: -15.620254529098876 class: ThermoData xyz_dict: coords: @@ -105,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.19062564630913 + value: -15.190625646309126 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index 237be6d88d..7f7b9fbf5e 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.499935002194707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.327101 + - - 0.0 + - 0.0 + - -1.399025 + isotopes: + - 79 + - 16 + symbols: + - Br + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -106,7 +130,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.01898801001537 + value: 31.018988010015363 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index 965f693412..38d2c0ef8a 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -98.6962989875317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.935877 + - -0.36617 + - 0.0 + - - 1.49992 + - 0.161389 + - -1.080336 + - - 1.49992 + - 0.161389 + - 1.080336 + - - -0.965972 + - 0.020891 + - 0.0 + - - 1.058308 + - -1.458844 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index 983dd8da4a..0835fd8d38 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 Cl u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.645937798566662 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.412151 + - 8.3e-05 + - 0.000472 + - - -1.002901 + - -0.066443 + - -1.671672 + - - -0.998814 + - 1.48228 + - 0.780345 + - - -0.998993 + - -1.415487 + - 0.895579 + - - 1.533056 + - -0.000224 + - -0.002542 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -168,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.020781086696448 + value: -4.020781086696446 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index 37cd3709a0..577a759d0b 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -6,13 +6,52 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -151.97055163924725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.812851 + - -0.000193 + - 5.1e-05 + - - -1.26492 + - -0.503395 + - -1.131892 + - - -1.264508 + - -0.729227 + - 1.001739 + - - -1.265504 + - 1.231431 + - 0.130531 + - - 1.118237 + - 0.000758 + - -0.000232 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -152.22914766602605 + value: -152.229147666026 class: ThermoData xyz_dict: coords: @@ -168,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -157.64297331243927 + value: -157.6429733124392 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index 12e3e3b983..83ca3c92c4 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -62.086894067293194 + value: -62.08689406729318 class: ThermoData xyz_dict: coords: @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.90167507659773 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.059445 + - 0.24321 + - 0.819692 + - - -1.510664 + - -0.151218 + - -0.547327 + - - -0.146804 + - -0.829687 + - -0.479429 + - - 0.968671 + - 0.119093 + - -0.053614 + - - 2.077421 + - -0.4883 + - 0.454446 + - - 0.891992 + - 1.323433 + - -0.179985 + - - -1.391089 + - 0.963094 + - 1.314993 + - - -3.048726 + - 0.71546 + - 0.72836 + - - -2.168216 + - -0.634835 + - 1.477125 + - - -1.415579 + - 0.745916 + - -1.177697 + - - -2.216571 + - -0.828483 + - -1.054255 + - - -0.17579 + - -1.702384 + - 0.195793 + - - 0.13445 + - -1.217696 + - -1.473935 + - - 2.151088 + - -1.490163 + - 0.546798 + - - 2.871187 + - 0.088879 + - 0.698944 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -734,7 +823,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -64.99831887918009 + value: -64.99831887918006 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index a4f3c159a0..b1f7239545 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -92.50432568219043 + value: -92.5043256821904 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -93.26764665642678 + value: -93.26764665642675 class: ThermoData xyz_dict: coords: @@ -120,13 +120,42 @@ calculated_data: - C - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.35414346329581 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.158556 + - - 0.0 + - 0.0 + - -1.158556 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -89.31614346432444 + value: -89.31614346432441 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 5a03bd5444..20264001d6 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -120,6 +120,35 @@ calculated_data: - S - C - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.338410499844592 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -6.0e-06 + - 0.0 + - 1.555434 + - - -6.0e-06 + - 0.0 + - 0.0 + - - -6.0e-06 + - 0.0 + - -1.555434 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index 5b4812db53..af35bfdefe 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -99,6 +99,30 @@ calculated_data: symbols: - C - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.08005196781824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.644376 + - - 0.0 + - 0.0 + - -0.483766 + isotopes: + - 12 + - 16 + symbols: + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -129,7 +153,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.0413810505841 + value: -18.041381050584093 class: ThermoData xyz_dict: coords: @@ -153,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.357871295923513 + value: -24.357871295923506 class: ThermoData xyz_dict: coords: @@ -177,7 +201,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.19848536451641 + value: -25.198485364516404 class: ThermoData xyz_dict: coords: @@ -201,7 +225,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.38368331508856 + value: -19.383683315088554 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 0a26a596db..70aa17cbd4 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -145.57394381919232 + value: -145.5739438191923 class: ThermoData xyz_dict: coords: @@ -183,6 +183,50 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -139.14419275799145 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.083392 + - 0.0 + - 0.674081 + - - 0.0 + - 0.0 + - -0.095413 + - - 0.0 + - 0.0 + - -1.296715 + - - -1.083392 + - 0.0 + - 0.674081 + - - 1.845081 + - 0.0 + - 0.081088 + - - -1.845081 + - 0.0 + - 0.081088 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index 8ba130ecf7..39a0f94599 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -120,13 +120,42 @@ calculated_data: - O - C - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.041041046586233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.680536 + - - 0.0 + - 0.0 + - -0.526309 + - - 0.0 + - 0.0 + - 1.039802 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.91665283705439 + value: -29.916652837054382 class: ThermoData xyz_dict: coords: @@ -155,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.872658105708872 + value: -28.872658105708865 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 304d3ada42..1f9190ccf5 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.251081198513708 + value: -14.251081198513704 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.916707326078592 + value: -13.916707326078589 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.514390394008952 + value: -14.514390394008949 class: ThermoData xyz_dict: coords: @@ -99,6 +99,30 @@ calculated_data: symbols: - Cl - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.00225693847748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.572606 + - - 0.0 + - 0.0 + - -1.072421 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -201,7 +225,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.271270764651856 + value: -14.271270764651852 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 3e043ecaab..fa6f6a9ee7 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -100,6 +100,30 @@ calculated_data: symbols: - Cl - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.937563894717623 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.515243 + - - 0.0 + - 0.0 + - -1.078012 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 688c933e63..7f874e967c 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -120,13 +120,42 @@ calculated_data: - Cl - O - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.381738085172948 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.417197 + - 0.0 + - 0.181342 + - - 0.0 + - 0.0 + - -0.767663 + - - -1.417197 + - 0.0 + - 0.181342 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.672300653241656 + value: 19.672300653241653 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index eacab7751b..2dbb282757 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -141,13 +141,47 @@ calculated_data: - C - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.45744799509375 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 1.2e-05 + - 1.814682 + - - 0.0 + - 6.8e-05 + - 0.607629 + - - 0.0 + - -1.2e-05 + - -1.036829 + - - 0.0 + - -0.000149 + - 2.888423 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.64181916020845 + value: 60.64181916020844 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index e10e1ebfb5..698a1495e7 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.871594317021657 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.274162 + - -0.003851 + - 7.4e-05 + - - 1.576888 + - 1.203704 + - 3.6e-05 + - - 0.18306 + - 1.214561 + - -3.9e-05 + - - -0.505069 + - 0.002171 + - -7.7e-05 + - - 0.1778 + - -1.213193 + - -4.0e-05 + - - 1.571663 + - -1.208371 + - 3.5e-05 + - - -2.248578 + - 0.005966 + - -0.000171 + - - 3.365858 + - -0.006223 + - 0.000133 + - - 2.120178 + - 2.151047 + - 6.6e-05 + - - -0.372265 + - 2.153476 + - -6.9e-05 + - - -0.381595 + - -2.149689 + - -7.1e-05 + - - 2.110834 + - -2.158065 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -389,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.084221593065845 + value: 28.084221593065838 class: ThermoData xyz_dict: coords: @@ -537,7 +611,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.609918671874965 + value: 14.609918671874961 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index d02b946e3b..1049876fda 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.770836779979245 + value: 30.770836779979238 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.852451409182702 + value: 30.852451409182695 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index ab14137f96..9fc4a8f4be 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.883389689174496 + value: -25.88338968917449 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.55290151966212 + value: -26.552901519662115 class: ThermoData xyz_dict: coords: @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.715171818883437 + value: -26.71517181888343 class: ThermoData xyz_dict: coords: @@ -225,6 +225,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.28763745965216 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.600118 + - -0.356368 + - -8.0e-06 + - - 0.47224 + - 0.65322 + - -3.1e-05 + - - -1.139395 + - -0.149019 + - 0.000285 + - - 2.567938 + - 0.168838 + - -0.000207 + - - 1.554677 + - -0.998244 + - 0.891196 + - - 1.554462 + - -0.998525 + - -0.890998 + - - 0.501219 + - 1.295455 + - 0.889961 + - - 0.501008 + - 1.295177 + - -0.890231 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -285,7 +339,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.560342062873925 + value: -23.560342062873918 class: ThermoData xyz_dict: coords: @@ -393,7 +447,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.95888677856641 + value: -26.958886778566402 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index 6d481e9625..905e51f199 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -162,6 +162,45 @@ calculated_data: - Cl - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.75315178861579 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000362 + - -6.3e-05 + - 0.452803 + - - 1.66991 + - -0.256884 + - -0.08436 + - - -1.056973 + - -1.317733 + - -0.08359 + - - -0.612352 + - 1.574444 + - -0.083677 + - - 0.000737 + - -1.8e-05 + - 1.546586 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -285,7 +324,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.345216296655128 + value: -24.34521629665512 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index de65510d8b..354cd3ed40 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -98,7 +98,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.423693762060726 + value: -4.423693762060724 class: ThermoData xyz_dict: coords: @@ -121,6 +121,35 @@ calculated_data: - Cl - C - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.9608450227425391 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.021633 + - -0.053974 + - 0.0 + - - -0.698405 + - 0.444696 + - 0.0 + - - -1.649067 + - -0.216231 + - 0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index e28973e2f6..f9cf12bf58 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -162,6 +162,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.262786943819066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1188 + - -6.9e-05 + - 1.5e-05 + - - 0.665642 + - 0.000151 + - -5.7e-05 + - - -1.47495 + - -0.519593 + - -0.897167 + - - -1.474878 + - -0.517338 + - 0.898528 + - - -1.475069 + - 1.036625 + - -0.001272 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index d1118dc433..7206c86000 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -142,6 +142,40 @@ calculated_data: - Cl - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.189964827306436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.108161 + - 0.000329 + - 0.0 + - - 0.594049 + - -0.00013 + - 0.0 + - - -1.619772 + - 0.000508 + - 0.961637 + - - -1.619772 + - 0.000508 + - -0.961637 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -216,7 +250,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.693581605545138 + value: 27.69358160554513 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index ee3ebf9a23..294dc6aab5 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -1,6 +1,5 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 Cl u0 p3 c0 {2,S} 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} @@ -69,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 76.39864316929835 + value: 76.39864316929832 class: ThermoData xyz_dict: coords: @@ -121,6 +120,35 @@ calculated_data: - C - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 77.82220202578665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.176296 + - 0.182452 + - 0.0 + - - -0.512124 + - -0.01099 + - 0.0 + - - 1.531751 + - -0.877946 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -243,7 +271,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 79.48391532161315 + value: 79.48391532161313 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index 134f41ea9f..009fa777cc 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.9817515180986 + value: 32.981751518098584 class: ThermoData xyz_dict: coords: @@ -141,6 +141,40 @@ calculated_data: - O - O - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.778022777873396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.699887 + - -0.393718 + - -0.068114 + - - 0.523858 + - 0.822424 + - 0.407756 + - - -0.52386 + - 0.822419 + - -0.407763 + - - -1.699887 + - -0.39372 + - 0.068119 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index 1f944f5d4f..e8730de231 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -169.93650113793007 + value: -169.93650113793 class: ThermoData xyz_dict: coords: @@ -162,13 +162,52 @@ calculated_data: - F - F - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -166.0662107297638 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.354543 + - -1.1e-05 + - -3.4e-05 + - - 0.808005 + - 1.162924 + - 0.425147 + - - 0.807527 + - -0.213227 + - -1.219924 + - - 0.808004 + - -0.949818 + - 0.794355 + - - -1.411819 + - 9.4e-05 + - 0.00031 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -166.34539540975396 + value: -166.3453954097539 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index aa6ee5738f..dfc45c962c 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.642375282442732 + value: 30.642375282442725 class: ThermoData xyz_dict: coords: @@ -121,13 +121,42 @@ calculated_data: - N - C - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.969061635051816 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.26369 + - - 0.0 + - 0.0 + - -0.038301 + - - 0.0 + - 0.0 + - 1.134726 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.13692205192585 + value: 34.136922051925836 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index dc1240793e..b8daf6401e 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.932399069697679 + value: -2.932399069697678 class: ThermoData xyz_dict: coords: @@ -141,6 +141,40 @@ calculated_data: - C - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.290625030442709 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.111077 + - 0.108934 + - 0.0 + - - -0.176221 + - 0.012305 + - 0.0 + - - -1.333627 + - -0.025248 + - 0.0 + - - 1.515033 + - -0.769481 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -215,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.0409249772842213 + value: -1.040924977284221 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index 99f8714400..12a851763b 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -120,6 +120,35 @@ calculated_data: - F - C - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.625202236930703 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 2.1e-05 + - 1.110962 + - - 0.0 + - 1.3e-05 + - -0.147911 + - - 0.0 + - 6.0e-06 + - -1.302879 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index 1f2410baad..bf5eda247a 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -99,6 +99,30 @@ calculated_data: symbols: - C - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.691400190531564 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.63342 + - - 0.0 + - 0.0 + - -0.543555 + isotopes: + - 12 + - 14 + symbols: + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -129,7 +153,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.466196186705 + value: 21.466196186704995 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 72c3d7e6ae..9b8b739379 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -242,7 +242,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.00459238767092 + value: 36.004592387670904 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 504847d79c..79a9d466c4 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -309,13 +309,87 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.812224930135992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.079045 + - 3.7e-05 + - -0.121407 + - - 3.7e-05 + - -1.079045 + - 0.121407 + - - -1.079045 + - -3.7e-05 + - -0.121407 + - - -3.7e-05 + - 1.079045 + - 0.121407 + - - 1.425212 + - 4.9e-05 + - -1.166369 + - - 1.962119 + - 6.7e-05 + - 0.534618 + - - 6.7e-05 + - -1.962119 + - -0.534618 + - - 4.9e-05 + - -1.425212 + - 1.166369 + - - -1.962119 + - -6.7e-05 + - 0.534618 + - - -1.425212 + - -4.9e-05 + - -1.166369 + - - -4.9e-05 + - 1.425212 + - 1.166369 + - - -6.7e-05 + - 1.962119 + - -0.534618 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.914918175107927 + value: 13.914918175107923 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 6975dd572b..17e61c003c 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 39.63115500209604 + value: 39.63115500209602 class: ThermoData xyz_dict: coords: @@ -267,13 +267,77 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.19152744446585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.69693 + - -0.781078 + - -3.0e-06 + - - -0.697012 + - 0.781016 + - 4.0e-06 + - - 0.812716 + - 0.669907 + - 3.0e-06 + - - 0.812787 + - -0.669811 + - -2.0e-06 + - - -1.143893 + - -1.245074 + - -0.894129 + - - -1.143893 + - -1.245081 + - 0.89412 + - - -1.144023 + - 1.244973 + - -0.894119 + - - -1.144023 + - 1.244966 + - 0.89413 + - - 1.605516 + - 1.42201 + - 6.0e-06 + - - 1.605664 + - -1.42183 + - -5.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.39425054906457 + value: 48.39425054906456 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index f0c693c816..9715993b02 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -351,6 +351,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.410574408910062 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.881224 + - 0.108862 + - 0.104773 + - - -0.534705 + - 0.005225 + - -0.392292 + - - 0.466474 + - -1.080843 + - 0.095156 + - - 1.576126 + - -0.010239 + - 0.034683 + - - 0.477239 + - 1.073705 + - 0.066383 + - - -2.463522 + - -0.64648 + - -0.250342 + - - -1.893482 + - 0.038721 + - 1.120921 + - - -0.576136 + - -0.008884 + - -1.494463 + - - 0.583449 + - -1.995994 + - -0.505345 + - - 0.241339 + - -1.368086 + - 1.135722 + - - 2.324553 + - -0.003077 + - 0.839658 + - - 2.104925 + - -0.026001 + - -0.930246 + - - 0.257127 + - 1.3906 + - 1.099046 + - - 0.597394 + - 1.973136 + - -0.554776 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -693,7 +777,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.800974301198066 + value: 10.800974301198062 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 741033e3f2..2666ec0a9b 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.930010078587866 + value: -24.930010078587863 class: ThermoData xyz_dict: coords: @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.91419754978207 + value: -27.914197549782063 class: ThermoData xyz_dict: coords: @@ -435,13 +435,117 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.076141625956943 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.139581 + - -1.45359 + - 0.228942 + - - -1.328691 + - -0.605922 + - -0.228412 + - - -1.189007 + - 0.847775 + - 0.22874 + - - 0.13958 + - 1.45359 + - -0.228942 + - - 1.32869 + - 0.605922 + - 0.228412 + - - 1.189006 + - -0.847775 + - -0.22874 + - - -0.145659 + - -1.518522 + - 1.332091 + - - -0.238713 + - -2.485499 + - -0.143992 + - - -1.388281 + - -0.63322 + - -1.331535 + - - -2.271802 + - -1.035976 + - 0.144858 + - - -2.033194 + - 1.449443 + - -0.144201 + - - -1.242008 + - 0.885826 + - 1.331884 + - - 0.238711 + - 2.485499 + - 0.143992 + - - 0.145658 + - 1.518522 + - -1.33209 + - - 2.271801 + - 1.035976 + - -0.144858 + - - 1.38828 + - 0.63322 + - 1.331535 + - - 2.033193 + - -1.449443 + - 0.144201 + - - 1.242007 + - -0.885826 + - -1.331884 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.760163862433057 + value: -17.76016386243305 class: ThermoData xyz_dict: coords: @@ -857,7 +961,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.233492238568516 + value: -24.23349223856851 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index fe75442aa0..c69e456c47 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -414,6 +414,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.31785155486644 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.309528 + - -3.3e-05 + - 0.293444 + - - -1.16301 + - -1.9e-05 + - -0.083017 + - - -0.390396 + - 1.280988 + - -0.348033 + - - 1.006628 + - 1.260291 + - 0.286219 + - - 1.781545 + - 1.7e-05 + - -0.098309 + - - 1.006659 + - -1.260277 + - 0.286216 + - - -0.390365 + - -1.281006 + - -0.348036 + - - -0.288359 + - 1.371347 + - -1.445021 + - - -0.995903 + - 2.128921 + - 0.000238 + - - 0.904619 + - 1.301684 + - 1.384398 + - - 1.561722 + - 2.163873 + - -0.008679 + - - 1.966441 + - 2.0e-05 + - -1.187649 + - - 2.770195 + - 2.8e-05 + - 0.386198 + - - 0.904651 + - -1.301675 + - 1.384394 + - - 1.561774 + - -2.163845 + - -0.008685 + - - -0.288327 + - -1.37136 + - -1.445024 + - - -0.995852 + - -2.128954 + - 0.000232 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -519,7 +618,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.18192144886067 + value: -36.181921448860656 class: ThermoData xyz_dict: coords: @@ -816,7 +915,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -46.347679308749335 + value: -46.34767930874932 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index dfb4599794..081836dc2e 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.690744674014304 + value: 36.69074467401429 class: ThermoData xyz_dict: coords: @@ -288,6 +288,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.88986058384438 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.006036 + - -1.212879 + - -3.0e-06 + - - -1.175299 + - -0.288423 + - -1.0e-06 + - - -0.739233 + - 0.98713 + - 1.0e-06 + - - 0.729076 + - 0.994532 + - 1.0e-06 + - - 1.178019 + - -0.276556 + - -1.0e-06 + - - 0.009384 + - -1.878701 + - -0.882282 + - - 0.009384 + - -1.878704 + - 0.882274 + - - -2.213416 + - -0.621535 + - -1.0e-06 + - - -1.364829 + - 1.880881 + - 2.0e-06 + - - 1.345625 + - 1.894552 + - 2.0e-06 + - - 2.219442 + - -0.599183 + - -1.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 29caaa943c..8f867f2e50 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -222,7 +222,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.432696770189754 + value: -12.43269677018975 class: ThermoData xyz_dict: coords: @@ -414,13 +414,112 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.416714215380665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.605357 + - 0.000359 + - 0.761536 + - - -0.881887 + - 0.000504 + - -0.503928 + - - 0.08481 + - 1.188277 + - -0.539089 + - - 1.239919 + - 0.774561 + - 0.391547 + - - 1.23941 + - -0.775652 + - 0.390989 + - - 0.083949 + - -1.187948 + - -0.539855 + - - -2.209594 + - 0.816917 + - 0.826782 + - - -2.210183 + - -0.815805 + - 0.826256 + - - -1.548102 + - 0.00103 + - -1.391008 + - - 0.444902 + - 1.32215 + - -1.572182 + - - -0.395153 + - 2.133651 + - -0.240426 + - - 1.060214 + - 1.152312 + - 1.407515 + - - 2.199641 + - 1.194735 + - 0.056259 + - - 2.198826 + - -1.196208 + - 0.055305 + - - 1.059563 + - -1.154022 + - 1.406702 + - - 0.4439 + - -1.321451 + - -1.573044 + - - -0.396693 + - -2.133154 + - -0.241753 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.0484144484338223 + value: -2.048414448433822 class: ThermoData xyz_dict: coords: @@ -618,7 +717,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.767539628345176 + value: -11.767539628345173 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index cf32fc350e..d8e79c029c 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -372,13 +372,102 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.74477116565136 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.882344 + - -0.959812 + - -0.012936 + - - -0.652139 + - -1.111537 + - 0.135546 + - - -1.231643 + - 0.260517 + - -0.23409 + - - -0.163879 + - 1.236417 + - 0.263062 + - - 1.147771 + - 0.559053 + - -0.153877 + - - 1.259252 + - -1.507896 + - -0.889289 + - - 1.403625 + - -1.378906 + - 0.860677 + - - -0.908718 + - -1.345673 + - 1.181268 + - - -1.061564 + - -1.926165 + - -0.479735 + - - -2.227399 + - 0.439525 + - 0.198506 + - - -1.330782 + - 0.349605 + - -1.329695 + - - -0.273564 + - 2.253207 + - -0.142963 + - - -0.218941 + - 1.315701 + - 1.362578 + - - 2.010767 + - 0.898135 + - 0.437838 + - - 1.366991 + - 0.807766 + - -1.204851 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.406974753524697 + value: -8.406974753524693 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index 5a2db8aa6e..b37c83031e 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.0204991042227731 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.140324 + - -0.000841 + - -0.033448 + - - -0.354453 + - -0.000315 + - -0.379426 + - - 0.435078 + - 1.197658 + - 0.154528 + - - 1.90509 + - 0.777349 + - -0.016655 + - - 1.905438 + - -0.777212 + - -0.017226 + - - 0.435619 + - -1.198301 + - 0.153691 + - - -2.032363 + - -0.00129 + - 1.312429 + - - -0.30954 + - 8.0e-05 + - -1.482435 + - - 0.18017 + - 2.1371 + - -0.355967 + - - 0.193041 + - 1.331879 + - 1.222621 + - - 2.302098 + - 1.159586 + - -0.969226 + - - 2.541664 + - 1.195293 + - 0.776373 + - - 2.302578 + - -1.158569 + - -0.970095 + - - 2.542228 + - -1.195459 + - 0.775469 + - - 0.181126 + - -2.137506 + - -0.357448 + - - 0.193659 + - -1.333366 + - 1.221696 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index 86c109f61f..8deda9f3ba 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -257,7 +257,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.769129700683676 + value: 9.769129700683672 class: ThermoData xyz_dict: coords: @@ -330,6 +330,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.787852453009588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.1e-05 + - -1.2187 + - -0.145569 + - - -1.228502 + - -0.319323 + - 0.109079 + - - -0.667417 + - 1.0725 + - -0.049324 + - - 0.667485 + - 1.072457 + - -0.04933 + - - 1.228481 + - -0.319403 + - 0.109069 + - - -5.6e-05 + - -1.539306 + - -1.199118 + - - -6.8e-05 + - -2.130205 + - 0.469058 + - - -1.632517 + - -0.452009 + - 1.129554 + - - -2.060282 + - -0.531174 + - -0.581482 + - - -1.293344 + - 1.965836 + - -0.109887 + - - 1.293469 + - 1.965752 + - -0.109898 + - - 2.060241 + - -0.531308 + - -0.581499 + - - 1.632496 + - -0.452115 + - 1.12954 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -494,7 +573,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.926546032360942 + value: 12.926546032360939 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index 4a560cd831..415d69ab28 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -184,6 +184,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 132.9686899212112 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.820521 + - 0.169744 + - 0.0 + - - -0.759057 + - 0.346671 + - 0.0 + - - -0.272705 + - -0.839046 + - 0.0 + - - 1.37414 + - 0.392284 + - 0.92351 + - - 1.37414 + - 0.392284 + - -0.92351 + - - -1.497347 + - 1.139283 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -234,7 +278,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 133.00622522367607 + value: 133.006225223676 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 33b3126230..1e3a296b36 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 118.16792050378945 + value: 118.16792050378942 class: ThermoData xyz_dict: coords: @@ -146,7 +146,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 116.57258331744598 + value: 116.57258331744595 class: ThermoData xyz_dict: coords: @@ -184,6 +184,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 124.08747074595148 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.419767 + - 0.011437 + - 0.657056 + - - -0.419767 + - 0.011437 + - -0.657056 + - - 0.875586 + - -0.143925 + - 0.0 + - - -0.984104 + - 0.070492 + - 1.58404 + - - -0.984104 + - 0.070492 + - -1.58404 + - - 1.742843 + - 0.534639 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 152b80e808..5c94f592ec 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -246,6 +246,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.610666360837456 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.829071 + - -0.256094 + - 0.0 + - - -0.192678 + - 0.846079 + - 0.0 + - - -0.636318 + - -0.589867 + - 0.0 + - - 1.39742 + - -0.431723 + - 0.916828 + - - 1.39742 + - -0.431723 + - -0.916828 + - - -0.324802 + - 1.426087 + - 0.916826 + - - -0.324802 + - 1.426087 + - -0.916826 + - - -1.072558 + - -0.994291 + - 0.91683 + - - -1.072558 + - -0.994291 + - -0.91683 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -488,7 +547,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.91514260420919 + value: 14.915142604209187 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 5fbdb36ea8..ab2e34cfdb 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.918364693351975 + value: 48.91836469335196 class: ThermoData xyz_dict: coords: @@ -267,13 +267,77 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.08538106099723 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.260626 + - 0.218034 + - 0.0 + - - -1.160891 + - -0.140436 + - 0.0 + - - 0.215369 + - -0.576957 + - 0.0 + - - 1.255271 + - 0.231451 + - 0.746676 + - - 1.255271 + - 0.231451 + - -0.746676 + - - 0.329361 + - -1.664321 + - 0.0 + - - 2.026713 + - -0.333901 + - 1.273292 + - - 0.912982 + - 1.130616 + - 1.263087 + - - 0.912982 + - 1.130616 + - -1.263087 + - - 2.026713 + - -0.333901 + - -1.273292 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.48480049345196 + value: 55.48480049345194 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index d1c983bf29..e4a0908e42 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -204,6 +204,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.54328113394624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.857721 + - -1.0e-06 + - 0.0 + - - -0.501727 + - -1.0e-06 + - -0.647428 + - - -0.501727 + - -1.0e-06 + - 0.647428 + - - 1.464021 + - 0.919122 + - 0.0 + - - 1.464021 + - -0.919124 + - 0.0 + - - -1.046929 + - -1.0e-06 + - -1.586516 + - - -1.046929 + - -1.0e-06 + - 1.586516 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index ebad197ea7..5a0c5f6589 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -162,6 +162,45 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 126.81156591204655 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.663056 + - 0.0 + - 0.320583 + - - 0.0 + - 0.0 + - -0.931246 + - - -0.663056 + - 0.0 + - 0.320583 + - - 1.609062 + - 0.0 + - 0.860682 + - - -1.609062 + - 0.0 + - 0.860682 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -285,7 +324,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 116.12662524814915 + value: 116.12662524814913 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 3c48471044..5d523c70c6 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -121,13 +121,42 @@ calculated_data: - N - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.39938304555226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659651 + - -0.052906 + - 0.0 + - - -0.493373 + - 0.152058 + - 0.0 + - - -1.136679 + - -0.687195 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 59.5031890201371 + value: 59.503189020137086 class: ThermoData xyz_dict: coords: @@ -185,7 +214,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.17001757520069 + value: 57.170017575200674 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 0709cfb44b..8eddfd8f34 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 247.0438892710602 + value: 247.04388927106015 class: ThermoData xyz_dict: coords: @@ -97,7 +97,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 247.59072686601152 + value: 247.59072686601147 class: ThermoData xyz_dict: coords: @@ -120,6 +120,35 @@ calculated_data: - N - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 245.24918953097577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -9.0e-06 + - 0.654432 + - - 0.0 + - 1.8e-05 + - -0.437466 + - - 0.0 + - 4.3e-05 + - -1.48055 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -184,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 246.04015611713567 + value: 246.0401561171356 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index ac65234df4..423c94242b 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -3,13 +3,37 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 Br u0 p3 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.669975222364177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.14847 + - - 0.0 + - 0.0 + - -1.14847 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.737656096055263 + value: 7.737656096055261 class: ThermoData xyz_dict: coords: @@ -57,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.254052406549665 + value: 7.254052406549663 class: ThermoData xyz_dict: coords: @@ -158,7 +182,7 @@ reference_data: uncertainty: 0.3 uncertainty_type: +|- units: kJ/mol - value: 190.2 + value: 190.20000000000002 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index af225f7611..523683c0fb 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.901976367246753 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.771814 + - - -1.594485 + - 0.0 + - -0.289712 + - - 1.594485 + - 0.0 + - -0.289712 + - - 0.0 + - 0.0 + - 1.942706 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -45,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.4228992326588 + value: -24.422899232658793 class: ThermoData xyz_dict: coords: @@ -79,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.34532529803411 + value: -26.3453252980341 class: ThermoData xyz_dict: coords: @@ -113,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.05897838383191 + value: -27.058978383831903 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index a8ed9a624b..9387e22d0c 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -99,6 +99,30 @@ calculated_data: symbols: - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.23762115749830404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.013532 + - - 0.0 + - 0.0 + - -1.013532 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -201,7 +225,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.39648213676177535 + value: -0.39648213676177524 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 3839626428..340909fbb5 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.99557835561107 + value: 56.99557835561106 class: ThermoData xyz_dict: coords: @@ -141,13 +141,47 @@ calculated_data: - C - C - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.04568316079268 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.248022 + - 0.000157 + - 5.0e-06 + - - 0.603058 + - 6.3e-05 + - 5.0e-06 + - - -0.603092 + - -5.0e-06 + - 5.0e-06 + - - -2.248055 + - -9.9e-05 + - 6.0e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.29326032999207 + value: 62.293260329992066 class: ThermoData xyz_dict: coords: @@ -215,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.2645092930551 + value: 60.264509293055085 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index 48a4787c1a..3340bb6098 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.460150761212873 + value: -22.460150761212866 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - Cl - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.22927209816553 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.759319 + - - -1.482841 + - 0.0 + - -0.216577 + - - 1.482841 + - 0.0 + - -0.216577 + - - 0.0 + - -0.901401 + - 1.380634 + - - 0.0 + - 0.901401 + - 1.380634 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -324,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.613616984065604 + value: -21.613616984065597 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 641d2e6096..e3125a0cd1 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -142,6 +142,40 @@ calculated_data: - Cl - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.058524285931288 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.106575 + - -0.680418 + - 0.0 + - - -0.017002 + - 0.172145 + - -1.475108 + - - -0.017002 + - 0.172145 + - 1.475108 + - - -0.202747 + - -1.726965 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index f23dc44a0b..055bd01667 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -1,6 +1,5 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 Cl u0 p3 c0 {3,S} 2 Cl u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} @@ -121,6 +120,35 @@ calculated_data: - C - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.0581612001674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.845894 + - - -1.406166 + - 0.0 + - -0.150515 + - - 1.406166 + - 0.0 + - -0.150515 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -156,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.17931201207044 + value: 57.179312012070426 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index d55b91afea..ed0c59f917 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -305,7 +305,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.40432447816665 + value: -47.404324478166636 class: ThermoData xyz_dict: coords: @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.967890617409694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.687413 + - 0.085049 + - -0.022385 + - - 1.37152 + - 0.812746 + - 0.194409 + - - 1.0e-06 + - -0.196127 + - -0.476892 + - - 1.0e-06 + - -1.474866 + - 0.313519 + - - -1.371519 + - 0.812746 + - 0.19441 + - - -2.687412 + - 0.08505 + - -0.022386 + - - 2.918956 + - -0.020668 + - -1.093123 + - - 2.632711 + - -0.919542 + - 0.421001 + - - 3.512839 + - 0.633194 + - 0.453918 + - - 1.163759 + - 0.951313 + - 1.266989 + - - 1.339309 + - 1.792148 + - -0.309548 + - - -1.339307 + - 1.792148 + - -0.309547 + - - -1.163758 + - 0.951311 + - 1.26699 + - - -2.632711 + - -0.919542 + - 0.420999 + - - -3.512838 + - 0.633194 + - 0.453917 + - - -2.918955 + - -0.020666 + - -1.093125 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -493,7 +587,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.0834123563226 + value: -36.08341235632258 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index 7c97c61db7..0b514638b2 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.779077700115927 + value: -23.77907770011592 class: ThermoData xyz_dict: coords: @@ -414,13 +414,112 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.591784158643964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-05 + - 1.300742 + - -0.339325 + - - 4.0e-06 + - -0.007808 + - 0.205477 + - - -1.210698 + - -0.668933 + - -0.255838 + - - -2.463652 + - -0.025818 + - 0.31176 + - - 1.21072 + - -0.668894 + - -0.255856 + - - 2.463662 + - -0.02574 + - 0.311724 + - - -2.4e-05 + - 1.871547 + - 0.435113 + - - -1.14241 + - -1.716878 + - 0.076228 + - - -1.253504 + - -0.678539 + - -1.365589 + - - -3.36213 + - -0.565717 + - -0.02095 + - - -2.546685 + - 1.016606 + - -0.025951 + - - -2.437854 + - -0.035225 + - 1.411896 + - - 1.14247 + - -1.716841 + - 0.076211 + - - 1.253511 + - -0.678499 + - -1.365608 + - - 3.362153 + - -0.565611 + - -0.020998 + - - 2.546658 + - 1.016687 + - -0.025986 + - - 2.437881 + - -0.035149 + - 1.411861 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.884831357596227 + value: -19.884831357596223 class: ThermoData xyz_dict: coords: @@ -519,7 +618,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.551374248244077 + value: -20.55137424824407 class: ThermoData xyz_dict: coords: @@ -618,7 +717,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.652787567198562 + value: -28.652787567198555 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index c9d4c1511e..9505758210 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.6912144548070562 + value: 0.691214454807056 class: ThermoData xyz_dict: coords: @@ -99,6 +99,30 @@ calculated_data: symbols: - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.04265733448838297 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.688459 + - - 0.0 + - 0.0 + - -0.688459 + isotopes: + - 19 + - 19 + symbols: + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 6496369b52..ae28a3d488 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -119.06545060473272 + value: -119.06545060473269 class: ThermoData xyz_dict: coords: @@ -162,13 +162,52 @@ calculated_data: - F - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -114.39482860254554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.343929 + - - 0.0 + - 1.070876 + - -1.118262 + - - 0.0 + - -1.070877 + - -1.118262 + - - -1.462191 + - 0.0 + - 0.654847 + - - 1.46219 + - 0.0 + - 0.654847 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -114.64118096627327 + value: -114.64118096627324 class: ThermoData xyz_dict: coords: @@ -324,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -118.50856927660085 + value: -118.50856927660082 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 4c4cdbb525..dbdd16497a 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.13426374072171 + value: 12.134263740721707 class: ThermoData xyz_dict: coords: @@ -141,6 +141,40 @@ calculated_data: - O - O - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.50771691265266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.434007 + - -0.118579 + - 0.475018 + - - 0.500933 + - 0.373827 + - -0.534246 + - - -0.500933 + - -0.373827 + - -0.534246 + - - -1.434007 + - 0.118579 + - 0.475018 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index 662b8b9f5e..105a4ad852 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -1,6 +1,5 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 F u0 p3 c0 {3,S} 2 F u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} @@ -40,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -46.434504832099556 + value: -46.43450483209954 class: ThermoData xyz_dict: coords: @@ -121,6 +120,35 @@ calculated_data: - C - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.62049003933655 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.592143 + - - -1.023902 + - 0.0 + - -0.196599 + - - 1.023902 + - 0.0 + - -0.196599 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -156,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.22966517352072 + value: -43.22966517352071 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 311c2c4491..5fba5fc4db 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -144.03836380332277 + value: -144.0383638033227 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -145.6200870695986 + value: -145.62008706959858 class: ThermoData xyz_dict: coords: @@ -141,6 +141,40 @@ calculated_data: - F - F - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -140.77674479198618 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.139305 + - 0.0 + - 0.0 + - - -0.627856 + - 1.05794 + - 0.0 + - - -0.627862 + - -1.057937 + - 0.0 + - - 1.310084 + - -3.0e-06 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -181,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -140.78433801542718 + value: -140.78433801542712 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 60794313ba..8acd46115a 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.825144653651925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.197876 + - 0.175679 + - -0.05039 + - - 1.005042 + - 0.185517 + - 0.022435 + - - 0.117609 + - 1.414039 + - 0.186668 + - - -1.282209 + - 1.054704 + - -0.289174 + - - -1.565942 + - -0.373152 + - 0.186727 + - - -0.009282 + - -1.300412 + - -0.028743 + - - 0.123803 + - 1.664384 + - 1.262052 + - - 0.578931 + - 2.254901 + - -0.348717 + - - -2.04431 + - 1.751976 + - 0.088086 + - - -1.318884 + - 1.086105 + - -1.389464 + - - -2.358894 + - -0.861158 + - -0.395466 + - - -1.854621 + - -0.396145 + - 1.248725 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -611,7 +685,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.201566635654636 + value: -33.20156663565462 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index ced9d9ecfc..7938c3d2bc 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.301516772867515 + value: -31.301516772867508 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.427000137085855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.354591 + - -0.267589 + - -0.063806 + - - 1.169731 + - -0.080869 + - -0.023169 + - - 0.141447 + - -1.20584 + - -0.184959 + - - -1.507555 + - -0.502677 + - 0.098244 + - - -0.928392 + - 1.188035 + - -0.31032 + - - 0.505029 + - 1.272553 + - 0.193074 + - - 0.248264 + - -1.627191 + - -1.198204 + - - 0.358857 + - -2.007789 + - 0.534617 + - - -0.98283 + - 1.351511 + - -1.397797 + - - -1.600339 + - 1.906056 + - 0.177367 + - - 0.520152 + - 1.455542 + - 1.281342 + - - 1.104347 + - 2.059892 + - -0.28531 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 1e035f513d..361b2a7227 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -99,6 +99,30 @@ calculated_data: symbols: - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.1991874131397684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.378915 + - - 0.0 + - 0.0 + - -0.378915 + isotopes: + - 1 + - 1 + symbols: + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -129,7 +153,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.9098339062614071 + value: -1.9098339062614067 class: ThermoData xyz_dict: coords: @@ -201,7 +225,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.22480639824807766 + value: -0.2248063982480776 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index 57500596f9..93d40523df 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -79.74257497124154 + value: -79.74257497124152 class: ThermoData xyz_dict: coords: @@ -330,6 +330,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.42499154755697 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.785273 + - -0.566106 + - 0.240078 + - - -0.973813 + - 0.171472 + - -0.635015 + - - 8.0e-06 + - 0.930175 + - 1.4e-05 + - - 0.973818 + - 0.171441 + - 0.635022 + - - 1.785267 + - -0.566125 + - -0.240091 + - - -2.514581 + - -1.116949 + - -0.367875 + - - -2.332959 + - 0.096752 + - 0.937237 + - - -1.198516 + - -1.283939 + - 0.838042 + - - -0.44236 + - 1.566205 + - 0.789615 + - - 0.442384 + - 1.566221 + - -0.789569 + - - 1.198499 + - -1.283933 + - -0.838074 + - - 2.332963 + - 0.096743 + - -0.937232 + - - 2.514567 + - -1.116996 + - 0.367846 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -573,7 +652,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.3845697157808 + value: -83.38456971578078 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 4e83f64b64..37a97411d9 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.675421598924846 + value: -4.675421598924844 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.7072968117775367 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.832095 + - -0.801449 + - 0.382356 + - - 0.907121 + - 0.491247 + - -0.495489 + - - -0.907115 + - 0.491255 + - 0.495486 + - - -1.832107 + - -0.801419 + - -0.382372 + - - 2.831119 + - -0.830144 + - -0.077676 + - - 1.358998 + - -1.785941 + - 0.263593 + - - 1.931676 + - -0.556892 + - 1.448175 + - - -1.931683 + - -0.55685 + - -1.44819 + - - -1.359025 + - -1.785919 + - -0.263618 + - - -2.831132 + - -0.830104 + - 0.077658 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 514abd1b2b..dede19fada 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -110.29032332314509 + value: -110.29032332314506 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -98.81588881278029 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.561109 + - 1.720541 + - -0.265469 + - - 0.015709 + - 0.538044 + - 0.379734 + - - 0.753317 + - -0.800321 + - -0.279021 + - - 2.127947 + - -0.936832 + - 0.029817 + - - -1.400117 + - 0.245638 + - -0.377624 + - - -2.143943 + - -0.871751 + - 0.080286 + - - 2.458412 + - -1.881206 + - -0.419871 + - - 2.715781 + - -0.108661 + - -0.396287 + - - 2.301592 + - -0.983909 + - 1.119712 + - - -2.170605 + - -0.917131 + - 1.182802 + - - -3.166758 + - -0.74099 + - -0.293162 + - - -1.722409 + - -1.809131 + - -0.311814 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index 1ca18fb988..7550faaf03 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.65010497512953 + value: -41.650104975129516 class: ThermoData xyz_dict: coords: @@ -246,13 +246,72 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.69751110145528 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163243 + - -0.191398 + - -4.9e-05 + - - 0.0 + - 0.573906 + - -2.6e-05 + - - -1.163243 + - -0.191398 + - 4.3e-05 + - - 1.233495 + - -0.84187 + - 0.89531 + - - 2.022019 + - 0.493624 + - -0.000103 + - - 1.233425 + - -0.841922 + - -0.895375 + - - -1.233424 + - -0.841869 + - 0.895408 + - - -1.233495 + - -0.841923 + - -0.895277 + - - -2.022019 + - 0.493623 + - 5.7e-05 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.97581141329724 + value: -40.97581141329722 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index 2f06a46524..5ddd36a5bf 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -165.80254307987667 + value: -165.8025430798766 class: ThermoData xyz_dict: coords: @@ -330,6 +330,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -150.42794754417 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.946324 + - -1.146935 + - -0.038686 + - - -0.951897 + - -0.452639 + - -0.791182 + - - 3.0e-06 + - 0.56814 + - 4.0e-06 + - - -0.754509 + - 1.245466 + - 1.015902 + - - 0.754522 + - 1.245462 + - -1.015893 + - - 0.951895 + - -0.452649 + - 0.791187 + - - 1.946313 + - -1.146957 + - 0.038689 + - - -2.473815 + - -1.780513 + - -0.760196 + - - -2.644177 + - -0.437293 + - 0.425884 + - - -1.479093 + - -1.771858 + - 0.737146 + - - 2.644168 + - -0.437321 + - -0.42589 + - - 2.473805 + - -1.780533 + - 0.760201 + - - 1.479073 + - -1.771881 + - -0.737135 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -494,7 +573,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -160.67382542462286 + value: -160.6738254246228 class: ThermoData xyz_dict: coords: @@ -652,7 +731,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -151.59796482737266 + value: -151.5979648273726 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index f640740442..5f5fcb8e6d 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.34871126663466 + value: -8.348711266634657 class: ThermoData xyz_dict: coords: @@ -246,6 +246,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.843768533208493 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.380594 + - -0.511306 + - -1.0e-05 + - - 0.0 + - 0.655474 + - 0.000495 + - - -1.380594 + - -0.511306 + - 4.5e-05 + - - 1.37101 + - -1.147178 + - 0.898132 + - - 2.306059 + - 0.080657 + - 0.000204 + - - 1.370964 + - -1.146455 + - -0.898663 + - - -1.370999 + - -1.146456 + - -0.898608 + - - -2.30606 + - 0.080656 + - 0.000294 + - - -1.370976 + - -1.147178 + - 0.898187 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -311,7 +370,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.103539618202596 + value: -5.1035396182025945 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index e69b115ad4..fc36436a01 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.19486246626824 + value: -35.194862466268226 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.953927782817367 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.358184 + - -0.801865 + - 0.179419 + - - -9.0e-06 + - 0.232113 + - -0.449287 + - - -7.2e-05 + - 1.475039 + - 0.384932 + - - 1.358271 + - -0.801727 + - 0.17942 + - - -2.286807 + - -0.265975 + - -0.056589 + - - -1.356142 + - -1.786316 + - -0.309687 + - - -1.252575 + - -0.893257 + - 1.269736 + - - 1.25267 + - -0.893132 + - 1.269737 + - - 1.35633 + - -1.786178 + - -0.309686 + - - 2.286839 + - -0.265743 + - -0.056586 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -465,7 +529,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.99617039687041 + value: -34.9961703968704 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 9b39a82dee..d44a9cd653 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.6262078726637496 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.209903 + - -0.219845 + - 0.020137 + - - -2.0e-06 + - 0.553247 + - -0.131638 + - - -1.209907 + - -0.219835 + - 0.020186 + - - 2.090771 + - 0.433492 + - -0.066656 + - - 1.285805 + - -0.771565 + - 0.983693 + - - 1.278613 + - -0.968697 + - -0.786347 + - - 1.4e-05 + - 1.333322 + - 0.519308 + - - -1.278656 + - -0.968687 + - -0.786296 + - - -1.285774 + - -0.771555 + - 0.983745 + - - -2.090774 + - 0.433508 + - -0.066571 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index eda6ff6e9c..8bfb715024 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.66193546820311 + value: 48.6619354682031 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.369286177502396 + value: 48.36928617750238 class: ThermoData xyz_dict: coords: @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 47.639306253627744 + value: 47.63930625362773 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index a0151a3472..8e3a83759a 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -204,13 +204,62 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.664869253292903 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.137534 + - -0.994056 + - 0.705984 + - - 1.223272 + - 0.015738 + - 0.096534 + - - 2.129114 + - 0.570149 + - -0.416542 + - - 0.000711 + - 0.812927 + - -0.000218 + - - -1.223245 + - 0.017799 + - -0.096554 + - - -1.139381 + - -0.992179 + - -0.705955 + - - -2.12801 + - 0.573786 + - 0.416718 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.089241264024109 + value: 12.089241264024105 class: ThermoData xyz_dict: coords: @@ -259,7 +308,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.4623062407448648 + value: -1.4623062407448646 class: ThermoData xyz_dict: coords: @@ -308,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.865159325578168 + value: 1.8651593255781675 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index 6b7c711ca4..37211a9691 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.05639884864164 + value: 11.056398848641638 class: ThermoData xyz_dict: coords: @@ -183,6 +183,50 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.952939590243558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.313635 + - -1.087933 + - 0.0 + - - 0.85952 + - 0.000876 + - 0.0 + - - 1.311273 + - 1.090667 + - 0.0 + - - -0.859293 + - -0.000988 + - 0.0 + - - -1.311046 + - -1.090779 + - 0.0 + - - -1.313408 + - 1.087821 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index 6e5be3c0bd..deff320fa0 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.70403447220539 + value: 24.704034472205382 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.351814491432613 + value: 24.351814491432606 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.716507341621686 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.556039 + - -1.213645 + - 0.0 + - - -0.610477 + - -0.025081 + - 0.0 + - - 0.996738 + - 0.723663 + - 0.0 + - - 1.743864 + - -0.133275 + - 0.0 + - - -1.525261 + - 0.734976 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index e74792f92f..bc82962099 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -99,6 +99,30 @@ calculated_data: symbols: - N - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.26872604994986543 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.548483 + - - 0.0 + - 0.0 + - -0.548483 + isotopes: + - 14 + - 14 + symbols: + - N + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -129,7 +153,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.095722057226799 + value: 1.0957220572267985 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index ed78973757..2203992ad6 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -120,6 +120,35 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.502641640244094 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.683424 + - 0.120334 + - 0.0 + - - -0.794061 + - -0.020094 + - 0.0 + - - 0.927552 + - -0.808904 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index 6eeb3ea64e..cbce6a888d 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -121,6 +121,35 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.205658188835594 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.5856 + - 0.121915 + - 0.0 + - - -0.70779 + - -0.025014 + - 0.0 + - - 0.962344 + - -0.778336 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -156,7 +185,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.755840773957106 + value: 1.7558407739571056 class: ThermoData xyz_dict: coords: @@ -214,7 +243,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.0234246573368875 + value: 2.023424657336887 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index eefaa6b026..603ef76544 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -162,6 +162,45 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.441697678237862 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.722201 + - -3.4e-05 + - 0.0 + - - -0.438632 + - 0.732197 + - 0.0 + - - -0.438702 + - -0.732153 + - 0.0 + - - 1.30683 + - -6.1e-05 + - -0.931887 + - - 1.30683 + - -6.1e-05 + - 0.931887 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -324,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.817916882298274 + value: 5.817916882298272 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index 7a6a9f595b..1e53e64f4a 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.1404386827584036 + value: -0.14043868275840354 class: ThermoData xyz_dict: coords: @@ -100,13 +100,37 @@ calculated_data: symbols: - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.7302040957324362 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.595383 + - - 0.0 + - 0.0 + - -0.595383 + isotopes: + - 16 + - 16 + symbols: + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.9298563882499863 + value: -0.9298563882499862 class: ThermoData xyz_dict: coords: @@ -274,6 +298,6 @@ reference_data: zpe: class: ScalarQuantity units: kJ/mol - value: 9.419155 + value: 9.419155000000002 smiles: '[O][O]' symmetry_number: 2.0 diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index 025b8d7438..9d09038011 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.946110934048093 + value: 30.946110934048086 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.930862904094088 + value: 28.93086290409408 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.358329297095537 + value: 28.35832929709553 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.13131334334464 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.168114 + - -0.165569 + - 0.0 + - - 0.009982 + - 0.446592 + - 0.0 + - - -1.055581 + - -0.212437 + - 0.0 + - - -0.999871 + - -1.306042 + - 0.0 + - - -1.973675 + - 0.376464 + - 0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index 346e31cc0a..9d81424741 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.68058376705444 + value: -10.680583767054436 class: ThermoData xyz_dict: coords: @@ -120,6 +120,35 @@ calculated_data: - S - S - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.049484469905021 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.292407 + - -0.166876 + - 0.0 + - - -0.501158 + - 0.450441 + - 0.0 + - - -1.566053 + - -0.560591 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 5a8dc4c015..b410d72541 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.80815001783486 + value: 30.80815001783485 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.107323487929918 + value: 31.10732348792991 class: ThermoData xyz_dict: coords: @@ -100,6 +100,30 @@ calculated_data: symbols: - S - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.84624893363658 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.950519 + - - 0.0 + - 0.0 + - -0.950519 + isotopes: + - 32 + - 32 + symbols: + - S + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -130,7 +154,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.232517355492483 + value: 30.232517355492476 class: ThermoData xyz_dict: coords: @@ -154,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.21714119255132 + value: 31.217141192551313 class: ThermoData xyz_dict: coords: @@ -178,7 +202,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.020660081594773 + value: 31.020660081594766 class: ThermoData xyz_dict: coords: @@ -266,7 +290,7 @@ reference_data: zpe: class: ScalarQuantity units: kJ/mol - value: 4.33274 + value: 4.332740000000001 NIST Chemistry WebBook: class: ReferenceDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index 2ac8870abd..98c6f42aa9 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -225,13 +225,67 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.461592978917196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.761743 + - 1.0e-05 + - -3.7e-05 + - - 0.761743 + - -1.1e-05 + - 3.7e-05 + - - -1.164362 + - 0.043442 + - -1.023595 + - - -1.164458 + - -0.908105 + - 0.474099 + - - -1.164434 + - 0.864722 + - 0.549303 + - - 1.164458 + - 0.908104 + - -0.474099 + - - 1.164434 + - -0.864723 + - -0.549302 + - - 1.164362 + - -0.043442 + - 1.023595 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.37912959059782 + value: -18.379129590597813 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 3ecd9cb520..5782f731d0 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.397226520441315 + value: 28.397226520441308 class: ThermoData xyz_dict: coords: @@ -267,13 +267,77 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.19366668262054 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.151789 + - -0.236005 + - 2.1e-05 + - - 0.634804 + - 0.432515 + - 2.0e-05 + - - 0.386614 + - 1.735427 + - 2.0e-05 + - - -0.634814 + - -0.432518 + - 2.0e-05 + - - -0.386623 + - -1.73543 + - 2.0e-05 + - - -2.151798 + - 0.236002 + - 2.0e-05 + - - 1.154611 + - 2.393086 + - 2.0e-05 + - - -0.589074 + - 2.03658 + - 1.9e-05 + - - 0.589065 + - -2.036582 + - 2.0e-05 + - - -1.154621 + - -2.393089 + - 2.0e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.57629281744396 + value: 35.57629281744394 class: ThermoData xyz_dict: coords: @@ -401,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.031757662367504 + value: 22.0317576623675 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index 3791fd5e33..a612c155e8 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.937011358056425 + value: -10.937011358056422 class: ThermoData xyz_dict: coords: @@ -246,6 +246,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.125650189744151 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.639278 + - -0.349848 + - -0.057384 + - - 0.489777 + - 0.634858 + - 0.089934 + - - -1.167661 + - -0.107223 + - -0.090983 + - - 1.594759 + - -0.865998 + - -1.027359 + - - 1.610611 + - -1.115383 + - 0.733339 + - - 2.60663 + - 0.171844 + - 0.015571 + - - 0.529389 + - 1.400147 + - -0.700035 + - - 0.542231 + - 1.170154 + - 1.049624 + - - -1.098939 + - -0.913751 + - 0.988276 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 99a5508a00..a6c593e766 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.75203048518608 + value: -53.75203048518607 class: ThermoData xyz_dict: coords: @@ -246,6 +246,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.327727761829394 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.215995 + - -0.222288 + - -9.0e-06 + - - -0.09459 + - 0.536168 + - -3.0e-05 + - - -1.148438 + - -0.394449 + - 7.6e-05 + - - 1.285994 + - -0.864621 + - 0.890074 + - - 1.28594 + - -0.864762 + - -0.889995 + - - 2.069628 + - 0.471294 + - -9.0e-05 + - - -0.138398 + - 1.196615 + - 0.889416 + - - -0.138452 + - 1.196475 + - -0.889576 + - - -1.980244 + - 0.085148 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -429,7 +488,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.210123347203265 + value: -55.21012334720325 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index b2e9d7b550..564a9f21f5 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.125185220777038 + value: -27.12518522077703 class: ThermoData xyz_dict: coords: @@ -204,6 +204,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.263024728245586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.195848 + - -0.210365 + - 0.0 + - - 0.027906 + - 0.435945 + - 0.0 + - - -1.202835 + - -0.109205 + - 0.0 + - - 1.254923 + - -1.303152 + - 0.0 + - - 2.129388 + - 0.351926 + - 0.0 + - - -0.028687 + - 1.528552 + - 0.0 + - - -1.126634 + - -1.06979 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index fdc1ce55de..4b04d8fbe1 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -225,13 +225,67 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.548772528465285 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.172909 + - -0.203785 + - -3.0e-06 + - - -0.245409 + - 0.463261 + - 6.0e-06 + - - -1.238876 + - -0.370572 + - 8.6e-05 + - - 1.265362 + - -0.855842 + - 0.88854 + - - 1.265303 + - -0.855942 + - -0.888478 + - - 2.010048 + - 0.52694 + - -7.2e-05 + - - -0.174558 + - 1.212418 + - 0.892803 + - - -0.174617 + - 1.212317 + - -0.89288 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.008676367127467 + value: -31.00867636712746 class: ThermoData xyz_dict: coords: @@ -393,7 +447,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.02121224815128 + value: -41.021212248151265 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index 6eaccd5de6..c3d13f9249 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.845931820005989 + value: -1.8459318200059887 class: ThermoData xyz_dict: coords: @@ -340,7 +340,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.993344013556879 + value: -4.993344013556878 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index 56df0e2b05..e10ffaf3c8 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -330,6 +330,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.277780375909391 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.527602 + - -1.01536 + - -0.136354 + - - 1.802465 + - -0.122565 + - -0.029632 + - - 0.846868 + - 1.001666 + - 0.114163 + - - -0.424756 + - 0.701413 + - -0.344558 + - - -1.117758 + - -0.260085 + - 0.423837 + - - -2.491232 + - -0.457335 + - -0.175425 + - - 1.226769 + - 1.848443 + - -0.475477 + - - 0.84982 + - 1.305407 + - 1.180052 + - - -0.557362 + - -1.214681 + - 0.433693 + - - -1.192421 + - 0.086346 + - 1.474065 + - - -3.056704 + - -1.199576 + - 0.40569 + - - -2.409344 + - -0.814129 + - -1.211838 + - - -3.052434 + - 0.487987 + - -0.177736 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -573,7 +652,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.587745697346636 + value: -15.587745697346632 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index d8adde9ac7..6c7a6f66d4 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -330,6 +330,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.236147691151263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.052808 + - -0.586167 + - 2.0e-06 + - - 1.347861 + - 0.550776 + - -3.0e-06 + - - 0.014791 + - 0.702347 + - -1.4e-05 + - - -0.7847 + - -0.459181 + - -2.2e-05 + - - -2.238045 + - -0.040923 + - -3.5e-05 + - - 3.14129 + - -0.527249 + - 1.1e-05 + - - 1.599691 + - -1.578375 + - -4.0e-06 + - - 1.840603 + - 1.52742 + - 3.0e-06 + - - -0.549286 + - -1.072279 + - -0.890186 + - - -0.549302 + - -1.07228 + - 0.890146 + - - -2.467931 + - 0.560493 + - 0.891061 + - - -2.467918 + - 0.560487 + - -0.891138 + - - -2.888508 + - -0.927275 + - -3.6e-05 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -652,7 +731,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.783218311949437 + value: -27.783218311949433 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index 6bbf8af26b..0b16887a9a 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -100.22735531156279 + value: -100.22735531156276 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -103.9803348602286 + value: -103.98033486022857 class: ThermoData xyz_dict: coords: @@ -351,13 +351,97 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -95.71632231093425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.13239 + - -0.878018 + - -7.0e-06 + - - 1.035723 + - 0.153127 + - 5.0e-05 + - - -0.172677 + - -0.425123 + - 6.5e-05 + - - -1.301181 + - 0.447621 + - 9.5e-05 + - - -2.550577 + - -0.402291 + - 0.00015 + - - 1.195852 + - 1.344732 + - 6.8e-05 + - - 2.038286 + - -1.522441 + - 0.885464 + - - 3.106579 + - -0.377586 + - 0.000116 + - - 2.0384 + - -1.522197 + - -0.885669 + - - -1.251291 + - 1.102211 + - -0.884489 + - - -1.251228 + - 1.102233 + - 0.884658 + - - -2.587256 + - -1.04513 + - 0.891418 + - - -3.442137 + - 0.241041 + - 0.000168 + - - -2.587314 + - -1.045161 + - -0.891093 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -95.76137063141988 + value: -95.76137063141985 class: ThermoData xyz_dict: coords: @@ -609,7 +693,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -105.22020973858908 + value: -105.22020973858905 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index 12fba6ec3a..bf82737d62 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -9,13 +9,67 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.246270359974575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.062101 + - -0.400742 + - -1.1e-05 + - - 1.002747 + - 0.680729 + - -7.0e-05 + - - -0.803341 + - -0.056342 + - 0.000467 + - - 1.981239 + - -1.0396 + - -0.890873 + - - 3.060052 + - 0.065792 + - -0.000325 + - - 1.981593 + - -1.039157 + - 0.891201 + - - 1.064209 + - 1.318134 + - 0.890753 + - - 1.063859 + - 1.317694 + - -0.891231 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.167673169736968 + value: -13.167673169736965 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 1c3fbc3898..01374378c7 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -289,7 +289,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -120.66348104789505 + value: -120.66348104789503 class: ThermoData xyz_dict: coords: @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -107.81802141573505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.783184 + - -0.014627 + - -0.518239 + - - 1.579097 + - 0.834467 + - -0.173776 + - - 0.86305 + - 0.270062 + - 0.940776 + - - -0.478812 + - -0.583913 + - 0.654405 + - - -0.29545 + - -1.412756 + - -0.540011 + - - -1.356398 + - 0.746827 + - 0.153176 + - - -2.55359 + - 0.469123 + - -0.549938 + - - 3.44166 + - -0.130395 + - 0.354565 + - - 2.461721 + - -1.009769 + - -0.855117 + - - 3.358706 + - 0.460465 + - -1.326693 + - - 0.89834 + - 0.935518 + - -1.031971 + - - 1.867172 + - 1.844234 + - 0.150128 + - - -2.365947 + - -0.177553 + - -1.420844 + - - -2.942078 + - 1.436215 + - -0.892824 + - - -3.308476 + - -0.004498 + - 0.101686 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -467,7 +556,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.21767254904617 + value: -107.21767254904614 class: ThermoData xyz_dict: coords: @@ -734,7 +823,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -110.76269667224437 + value: -110.76269667224435 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index 9779addd2b..a83b0bd044 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -435,6 +435,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.959862379798993 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.451368 + - -0.210275 + - 0.721012 + - - -1.536448 + - -0.839449 + - -0.322165 + - - -0.651854 + - 0.1567 + - -1.069832 + - - 0.465427 + - 1.16156 + - -0.040729 + - - 1.45817 + - -0.116013 + - 0.790118 + - - 2.274805 + - -1.003193 + - -0.137659 + - - -1.868343 + - 0.321013 + - 1.487784 + - - -3.066892 + - -0.97278 + - 1.220638 + - - -3.13178 + - 0.522813 + - 0.259158 + - - -2.139565 + - -1.375776 + - -1.074674 + - - -0.90364 + - -1.61033 + - 0.149992 + - - -0.066882 + - -0.357003 + - -1.848611 + - - -1.273034 + - 0.905599 + - -1.587232 + - - 2.119312 + - 0.459518 + - 1.455976 + - - 0.808174 + - -0.719198 + - 1.443983 + - - 2.908984 + - -1.689464 + - 0.444964 + - - 1.628965 + - -1.619912 + - -0.781059 + - - 2.923358 + - -0.398843 + - -0.788816 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index 0c3476c62a..18e0469953 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.11548229979323 + value: 29.11548229979322 class: ThermoData xyz_dict: coords: @@ -205,6 +205,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.781344874361857 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.692035 + - 8.1e-05 + - -0.004227 + - - 0.793378 + - 0.000121 + - -0.026914 + - - -1.111144 + - -0.886198 + - -0.506097 + - - -1.110878 + - 0.89748 + - -0.486146 + - - -1.088918 + - -0.011473 + - 1.031399 + - - 1.355682 + - -0.935049 + - 0.03207 + - - 1.355941 + - 0.933681 + - 0.051803 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -358,7 +407,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.967054618803704 + value: 28.967054618803697 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index a49c4d6f44..a702c68ea5 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -435,13 +435,117 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.962796879714094 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.320946 + - 0.007263 + - -0.236416 + - - 1.631064 + - 1.20913 + - -0.082974 + - - 0.266019 + - 1.201172 + - 0.199237 + - - -0.435009 + - -0.002718 + - 0.334705 + - - 0.270271 + - -1.201505 + - 0.177649 + - - 1.635311 + - -1.199601 + - -0.104624 + - - -1.924031 + - -0.007708 + - 0.588115 + - - -2.739495 + - 0.000862 + - -0.707209 + - - 3.391013 + - 0.011119 + - -0.4551 + - - 2.159969 + - 2.160048 + - -0.18068 + - - -0.267325 + - 2.148467 + - 0.320902 + - - -0.259731 + - -2.152706 + - 0.282273 + - - 2.167559 + - -2.146739 + - -0.219383 + - - -2.190745 + - -0.895153 + - 1.184213 + - - -2.194299 + - 0.869129 + - 1.198137 + - - -2.507682 + - -0.881433 + - -1.323197 + - - -2.511258 + - 0.893684 + - -1.309199 + - - -3.819858 + - -0.002978 + - -0.497825 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.305756422927253 + value: 29.305756422927246 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 476a3f25f6..a40d6165c6 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -435,6 +435,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.582216245515163 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.449359 + - -0.343582 + - 0.073584 + - - 1.313779 + - 0.6213 + - -0.25085 + - - -0.011706 + - 0.210348 + - 0.367591 + - - -0.710235 + - -1.076666 + - -0.135719 + - - -2.06378 + - -0.343443 + - -0.01933 + - - -1.293336 + - 0.99423 + - 0.001787 + - - 3.394697 + - -0.029443 + - -0.39342 + - - 2.220976 + - -1.359523 + - -0.285954 + - - 2.617589 + - -0.407935 + - 1.160418 + - - 1.573948 + - 1.637283 + - 0.093489 + - - 1.187555 + - 0.692652 + - -1.345983 + - - 0.093706 + - 0.164986 + - 1.465902 + - - -0.571868 + - -2.002274 + - 0.442526 + - - -0.4484 + - -1.281236 + - -1.18705 + - - -2.55443 + - -0.545963 + - 0.944694 + - - -2.800071 + - -0.497934 + - -0.821429 + - - -1.213651 + - 1.433077 + - -1.005983 + - - -1.633543 + - 1.777555 + - 0.695439 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -753,7 +857,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.569915793717233 + value: -6.5699157937172314 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index 124d34a9e5..70de6fc3be 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -92.25598241219627 + value: -92.25598241219625 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.57018866521565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.41445 + - -0.582169 + - -0.171026 + - - 0.740885 + - 0.561913 + - 0.267465 + - - -0.680851 + - 0.591192 + - -0.258668 + - - -1.302392 + - -0.588815 + - 0.200498 + - - 0.816312 + - -1.318209 + - 0.005498 + - - 1.290133 + - 1.444253 + - -0.09567 + - - 0.710009 + - 0.622793 + - 1.374286 + - - -0.653785 + - 0.625163 + - -1.364119 + - - -1.201266 + - 1.499778 + - 0.10115 + - - -2.120304 + - -0.725598 + - -0.28249 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -401,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.47650515304879 + value: -90.47650515304876 class: ThermoData xyz_dict: coords: @@ -529,7 +593,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -86.77740714406691 + value: -86.77740714406688 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index c81267cc1d..339bf3a567 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.863581778911497 + value: 13.863581778911493 class: ThermoData xyz_dict: coords: @@ -183,6 +183,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.028331630965784 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.664988 + - -3.7e-05 + - 0.0 + - - -0.665009 + - 7.0e-06 + - -2.0e-06 + - - 1.239061 + - 0.931047 + - 0.0 + - - 1.238999 + - -0.931159 + - 0.0 + - - -1.23902 + - 0.931129 + - -2.0e-06 + - - -1.239082 + - -0.931077 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index 54f9bb8598..1dc9156145 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.4170963901045872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.457427 + - -0.556107 + - -0.235031 + - - 0.732315 + - 0.589645 + - 0.275942 + - - -0.680209 + - 0.59553 + - -0.29365 + - - -1.394986 + - -0.60355 + - 0.122186 + - - 2.32105 + - -0.704467 + - 0.280104 + - - 0.872329 + - -1.379903 + - -0.095765 + - - 1.241029 + - 1.521179 + - -0.025629 + - - 0.655011 + - 0.625234 + - 1.386713 + - - -0.602667 + - 0.583774 + - -1.392491 + - - -1.183294 + - 1.542742 + - -0.011696 + - - -1.678652 + - -0.531085 + - 1.09754 + - - -2.243721 + - -0.734131 + - -0.421351 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -537,7 +611,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.845587643476282 + value: -6.84558764347628 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index 88714f2094..04820cf9ae 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.20332064905857 + value: 84.20332064905854 class: ThermoData xyz_dict: coords: @@ -146,7 +146,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.39614546029337 + value: 84.39614546029334 class: ThermoData xyz_dict: coords: @@ -184,13 +184,57 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 86.12216594582618 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.844416 + - 0.1594 + - -0.00052 + - - -0.611096 + - -0.024145 + - -0.000113 + - - 1.693654 + - -0.529286 + - 0.000646 + - - -0.961656 + - -0.58072 + - -0.890946 + - - -1.132345 + - 0.947754 + - -0.001855 + - - -0.96157 + - -0.577478 + - 0.89277 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 86.14778396646673 + value: 86.1477839664667 class: ThermoData xyz_dict: coords: @@ -234,7 +278,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 85.97613279641014 + value: 85.97613279641011 class: ThermoData xyz_dict: coords: @@ -322,7 +366,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.74831363640287 + value: 84.74831363640284 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index 3fada94b5f..f68c834fc3 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -91,7 +91,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 119.5059538343408 + value: 119.50595383434077 class: ThermoData xyz_dict: coords: @@ -163,6 +163,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 122.68696141715449 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.941279 + - 1.0e-06 + - -0.041601 + - - 0.497777 + - 0.0 + - -0.020101 + - - 0.563726 + - -1.2e-05 + - 1.099649 + - - 1.011935 + - -0.916234 + - -0.369684 + - - 1.011936 + - 0.91624 + - -0.369665 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -208,7 +247,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 121.61799169624696 + value: 121.61799169624693 class: ThermoData xyz_dict: coords: @@ -286,7 +325,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 118.73184091615278 + value: 118.73184091615275 class: ThermoData xyz_dict: coords: @@ -325,7 +364,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 121.45164446903887 + value: 121.45164446903884 class: ThermoData xyz_dict: coords: @@ -387,5 +426,5 @@ reference_data: units: kJ/mol value: 504.86 class: ThermoData -smiles: '[C]C' +smiles: '[CH2]C' symmetry_number: 3.0 diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 7687f9b486..c01dab779e 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -1,9 +1,9 @@ RMG_version: 3.0.0 adjacency_list: | - 1 C u0 p1 c-1 {2,S} {3,D} - 2 H u0 p0 c0 {1,S} - 3 C u0 p0 c0 {1,D} {4,D} - 4 O u0 p2 c0 {3,D} + 1 O u0 p2 c0 {3,D} + 2 C u0 p1 c-1 {3,D} {4,S} + 3 C u0 p0 c0 {1,D} {2,D} + 4 H u0 p0 c0 {2,S} calculated_data: ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) : class: CalculatedDataEntry @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.600482413832193 + value: -9.60048241383219 class: ThermoData xyz_dict: coords: @@ -141,6 +141,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.7571762080064612 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.239563 + - -0.055823 + - 0.0 + - - -0.014104 + - 0.023855 + - 0.0 + - - -1.234718 + - -0.013697 + - 0.0 + - - 2.194657 + - 0.441716 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -249,7 +283,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.567523635551937 + value: -7.567523635551935 class: ThermoData xyz_dict: coords: @@ -340,5 +374,5 @@ reference_data: units: kJ/mol value: -47.26 class: ThermoData -smiles: '[CH-]=C=O' +smiles: '[C-]=C=O' symmetry_number: 1.0 diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index 77c8df9bb5..78f51e2124 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -141,6 +141,40 @@ calculated_data: - C - F - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.687166466431012 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.0e-05 + - 1.287677 + - - 0.0 + - -1.3e-05 + - 0.085807 + - - 0.0 + - 6.0e-06 + - -1.185896 + - - 1.0e-06 + - 3.0e-05 + - 2.36041 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -215,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.89063364569851 + value: 26.890633645698507 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index 0c362c88a5..c18d118556 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.79116267133385 + value: -20.791162671333844 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.780091333138433 + value: -25.780091333138426 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.668587952742974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.83128 + - 3.0e-06 + - 0.0 + - - 1.13102 + - 1.206617 + - 0.0 + - - -0.26302 + - 1.214977 + - 0.0 + - - -0.93841 + - -3.0e-06 + - 0.0 + - - -0.263016 + - -1.214979 + - 0.0 + - - 1.131025 + - -1.206615 + - 0.0 + - - -2.272553 + - -5.0e-06 + - 0.0 + - - 2.922795 + - 5.0e-06 + - 0.0 + - - 1.673228 + - 2.154584 + - 0.0 + - - -0.833555 + - 2.145022 + - 0.0 + - - -0.833547 + - -2.145027 + - 0.0 + - - 1.673236 + - -2.154579 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index d8182517b8..dc13ce4c21 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -121,6 +121,35 @@ calculated_data: - F - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.219216930259137 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.185973 + - -0.173259 + - 0.0 + - - -0.238878 + - 0.50651 + - 0.0 + - - -1.093179 + - -0.311745 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -156,7 +185,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.8007696931567043 + value: 3.8007696931567034 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index dffde64f45..82894f41f8 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -225,6 +225,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.75804993852661 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.186755 + - -0.22234 + - 0.0 + - - -0.118896 + - 0.537861 + - 0.0 + - - -1.181566 + - -0.336848 + - 6.0e-06 + - - 2.035578 + - 0.477556 + - -5.0e-06 + - - 1.26407 + - -0.861224 + - -0.891572 + - - 1.264075 + - -0.861217 + - 0.891577 + - - -0.203093 + - 1.180846 + - 0.892532 + - - -0.203098 + - 1.180839 + - -0.892537 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -285,7 +339,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -62.51212990180654 + value: -62.51212990180653 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 70a56c941c..6943e84444 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -162,6 +162,45 @@ calculated_data: - F - F - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -163.4614700897419 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.6e-05 + - 2.4e-05 + - -0.333005 + - - 0.589294 + - -1.097548 + - 0.127716 + - - -1.245202 + - 0.038436 + - 0.127899 + - - 0.655864 + - 1.059127 + - 0.1278 + - - -3.0e-05 + - 7.2e-05 + - -1.434876 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index d8b9295343..5e07fcedfb 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -98,7 +98,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.84812649486755 + value: -42.848126494867536 class: ThermoData xyz_dict: coords: @@ -121,6 +121,35 @@ calculated_data: - F - C - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.50283476054004 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.089324 + - -0.119928 + - 0.0 + - - -0.118338 + - 0.401472 + - 0.0 + - - -1.139094 + - -0.165566 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -214,7 +243,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.53642794310948 + value: -42.53642794310947 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index bb4696d06a..57d7cc7833 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -1,6 +1,5 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 F u0 p3 c0 {2,S} 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} @@ -121,13 +120,42 @@ calculated_data: - C - F - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.96212420303942 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.690836 + - 0.189708 + - 0.0 + - - -0.586787 + - -0.027362 + - 0.0 + - - 1.118671 + - -0.858556 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.79091759639989 + value: 36.79091759639988 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index c546cf86b7..68efe0a862 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.159868792814045 + value: 57.15986879281403 class: ThermoData xyz_dict: coords: @@ -100,6 +100,30 @@ calculated_data: symbols: - C - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.025241858069236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.76047 + - - 0.0 + - 0.0 + - -0.506171 + isotopes: + - 12 + - 19 + symbols: + - C + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -249,5 +273,5 @@ reference_data: units: kJ/mol value: 246.74 class: ThermoData -smiles: '[C]F' +smiles: '[CH2]F' symmetry_number: 1.0 diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 016df2609b..21a1371301 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -100,13 +100,37 @@ calculated_data: symbols: - O - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.503533525332685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.701068 + - - 0.0 + - 0.0 + - -0.622448 + isotopes: + - 16 + - 19 + symbols: + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.334859902520925 + value: 26.33485990252092 class: ThermoData xyz_dict: coords: @@ -154,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.90151819645911 + value: 23.901518196459104 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index 5b642ad127..14537e4a57 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -1,10 +1,10 @@ RMG_version: 3.0.0 adjacency_list: | multiplicity 2 - 1 C u0 p0 c0 {2,D} {3,S} {4,S} - 2 O u1 p1 c+1 {1,D} - 3 H u0 p0 c0 {1,S} - 4 H u0 p0 c0 {1,S} + 1 O u1 p1 c+1 {2,D} + 2 C u0 p0 c0 {1,D} {3,S} {4,S} + 3 H u0 p0 c0 {2,S} + 4 H u0 p0 c0 {2,S} calculated_data: ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) : class: CalculatedDataEntry @@ -216,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 222.932702758969 + value: 222.93270275896893 class: ThermoData xyz_dict: coords: @@ -253,14 +253,14 @@ default_xyz_chemistry: method: wb97mv software: qchem formula: CH2O -inchi: InChI=1S/CH2O/c1-2/h1H2/q+1 -inchi_key: SAJCHROCEMQFHF-UHFFFAOYSA-N +inchi: InChI=1S/CH2O/c1-2/h1H2/p+1 +inchi_key: WSFSSNUMVMOOMR-UHFFFAOYSA-O index: 61 label: Formaldehyde cation molecular_weight: class: ScalarQuantity units: amu - value: 30.025979271158576 + value: 30.02598178456637 multiplicity: 2 reference_data: ATcT: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 1c5fa6daaa..1c4e24d32b 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.79065006160858 + value: -24.790650061608574 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.779746513536818 + value: -25.77974651353681 class: ThermoData xyz_dict: coords: @@ -141,13 +141,47 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.94181145695409 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.517156 + - - 0.0 + - 0.0 + - -0.679095 + - - 0.943743 + - 0.0 + - 1.116807 + - - -0.943743 + - 0.0 + - 1.116807 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.035905299576843 + value: -24.035905299576836 class: ThermoData xyz_dict: coords: @@ -283,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.98813823133345 + value: -22.988138231333448 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 08564e4f42..afc48bc33c 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -110.73349788004751 + value: -110.73349788004748 class: ThermoData xyz_dict: coords: @@ -141,13 +141,47 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -100.51069957985499 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.30183 + - - -1.131541 + - 0.0 + - -0.211097 + - - 1.131541 + - 0.0 + - -0.211097 + - - 0.0 + - 0.0 + - 1.467518 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -100.77546274146368 + value: -100.77546274146367 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index 3b8bd0ca56..b9970bcbe0 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -87.67388150961213 + value: -87.6738815096121 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -89.45105034704683 + value: -89.45105034704682 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.5266175512011 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.128502 + - -0.396523 + - 0.000182 + - - -1.123629 + - 0.26627 + - 6.1e-05 + - - 1.112846 + - 0.088537 + - 0.000397 + - - -0.099598 + - -1.504969 + - 0.000131 + - - 1.045975 + - 1.056116 + - 0.000434 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -207,7 +246,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -84.50685955393111 + value: -84.50685955393108 class: ThermoData xyz_dict: coords: @@ -246,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -88.71673971261795 + value: -88.71673971261792 class: ThermoData xyz_dict: coords: @@ -324,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -85.85396409506166 + value: -85.85396409506163 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index a60e7adf76..7774535ff4 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -1,8 +1,8 @@ RMG_version: 3.0.0 adjacency_list: | - 1 C u0 p1 c-1 {2,S} {3,D} - 2 H u0 p0 c0 {1,S} - 3 O u0 p2 c0 {1,D} + 1 O u0 p2 c0 {2,D} + 2 C u0 p1 c-1 {1,D} {3,S} + 3 H u0 p0 c0 {2,S} calculated_data: ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) : class: CalculatedDataEntry @@ -120,13 +120,42 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.305998703255783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.571283 + - 0.240564 + - 0.0 + - - -0.618355 + - -0.04249 + - 0.0 + - - 1.278419 + - -0.868669 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.114638707862907 + value: 13.114638707862904 class: ThermoData xyz_dict: coords: @@ -294,5 +323,5 @@ reference_data: units: kJ/mol value: 12.02 class: ThermoData -smiles: '[CH-]=O' +smiles: '[C-]=O' symmetry_number: 1.0 diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 886d34d129..dcd46e030e 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -141,6 +141,40 @@ calculated_data: - O - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.01836007506138 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6818 + - -0.421971 + - 0.0 + - - 1.586332 + - 0.332722 + - 0.0 + - - -1.018358 + - 0.078289 + - 0.0 + - - 0.749921 + - -1.527796 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -181,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.25543968343231 + value: -41.25543968343229 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 0f369ef54e..af799158e6 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -141,6 +141,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.88852392747003 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.080387 + - -0.193809 + - 0.0 + - - -0.123128 + - 0.371319 + - 0.0 + - - -1.123529 + - -0.248843 + - 0.0 + - - -0.015979 + - 1.473138 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index 1b9bdcc730..3870c9e3a8 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -121,6 +121,35 @@ calculated_data: - C - H - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.30702249180036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.556704 + - -0.175216 + - 0.0 + - - 1.36621 + - 0.617293 + - 0.0 + - - -0.593743 + - 0.052015 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index 481b5fbf28..c067d54e0c 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -142,6 +142,40 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.352633493634947 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.06129 + - -0.225072 + - -6.0e-06 + - - -1.168708 + - 0.221708 + - 7.0e-06 + - - 1.141654 + - 0.122933 + - 4.0e-06 + - - 0.088346 + - -1.381666 + - -3.8e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -182,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.004572930626445 + value: -31.004572930626438 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index d3b6d6cbdb..2bc86dcd7d 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -141,6 +141,40 @@ calculated_data: - N - C - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.46410248785004 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.074238 + - -0.1196 + - 0.0 + - - -0.228128 + - 0.01508 + - 0.0 + - - -1.402904 + - 0.009488 + - 0.0 + - - 1.437968 + - 0.778546 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 981fc2f17d..7ecc270de1 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.4397625367718 + value: 57.43976253677179 class: ThermoData xyz_dict: coords: @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.87598941270083 + value: 53.87598941270082 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.60195518694508 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.101456 + - -1.2e-05 + - 0.0 + - - 0.760191 + - -2.0e-06 + - 0.0 + - - -0.126342 + - 1.179034 + - 0.0 + - - -1.403301 + - 0.736787 + - 0.0 + - - -1.403312 + - -0.736759 + - 0.0 + - - -0.12636 + - -1.179025 + - 0.0 + - - 2.669033 + - 0.934223 + - 0.0 + - - 2.669019 + - -0.934256 + - 0.0 + - - 0.218413 + - 2.212453 + - 0.0 + - - -2.301018 + - 1.355679 + - 0.0 + - - -2.301038 + - -1.355637 + - 0.0 + - - 0.21838 + - -2.21245 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -389,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 69.5625800374443 + value: 69.56258003744428 class: ThermoData xyz_dict: coords: @@ -611,7 +685,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 66.57981587077688 + value: 66.57981587077687 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index c8cfb6dbfd..7c64834eec 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -246,6 +246,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.094776754806021 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000256 + - -1.148945 + - 0.0 + - - -1.08663 + - -0.352294 + - 0.0 + - - -0.717039 + - 0.957794 + - 0.0 + - - 0.716639 + - 0.958105 + - 0.0 + - - 1.086798 + - -0.351823 + - 0.0 + - - -2.050423 + - -0.853623 + - 0.0 + - - -1.380874 + - 1.818794 + - 0.0 + - - 1.380103 + - 1.81939 + - 0.0 + - - 2.050807 + - -0.852737 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -488,7 +547,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.3765499860785275 + value: 1.376549986078527 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index 7c386e5914..d5d7f979b2 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.73875941884248 + value: -47.73875941884246 class: ThermoData xyz_dict: coords: @@ -183,13 +183,57 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.92405210893584 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.716405 + - -0.174808 + - 0.0 + - - 0.657507 + - 0.386724 + - 0.0 + - - -0.657511 + - -0.386726 + - 0.0 + - - -1.716408 + - 0.174806 + - 0.0 + - - 0.54074 + - 1.497959 + - 0.0 + - - -0.540744 + - -1.497961 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.95153505178197 + value: -43.95153505178195 class: ThermoData xyz_dict: coords: @@ -321,7 +365,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.80412190914294 + value: -48.804121909142935 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index 60a8a4a87a..9b87a101f1 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -183,6 +183,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.270298388251273 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.698054 + - 0.074494 + - 0.094597 + - - -0.698044 + - 0.074604 + - -0.094508 + - - 1.14775 + - 0.316886 + - -0.784457 + - - 1.063735 + - -0.83191 + - 0.388483 + - - -1.063742 + - -0.831489 + - -0.389327 + - - -1.147735 + - 0.3161 + - 0.784795 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index d50269adae..1dc128cfd3 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.033512586184145 + value: 35.03351258618413 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.653286509703875 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.176486 + - 0.26778 + - 0.000835 + - - 0.862074 + - 0.696144 + - 0.000355 + - - -0.180926 + - -0.184343 + - -0.000109 + - - 0.169448 + - -1.481041 + - -8.8e-05 + - - -1.756363 + - 0.366984 + - -0.000651 + - - 2.670963 + - 0.587742 + - 0.831789 + - - 2.671618 + - 0.587896 + - -0.829668 + - - 0.609203 + - 1.679169 + - 0.00036 + - - -0.563179 + - -2.173897 + - -0.000424 + - - 1.152059 + - -1.728124 + - 0.000261 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -529,7 +593,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.59191785742378 + value: 22.591917857423773 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index 00ff0639b5..18522f2242 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -52,7 +52,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.563694850146575 + value: 54.56369485014656 class: ThermoData xyz_dict: coords: @@ -163,13 +163,52 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.610131912564945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.585326 + - -0.025244 + - 0.072366 + - - -0.736858 + - 0.155575 + - -0.029548 + - - 1.021081 + - -0.904984 + - -0.199711 + - - 1.136661 + - 0.796245 + - -0.152539 + - - -1.149854 + - -0.782987 + - 0.029208 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.61872403436669 + value: 54.61872403436668 class: ThermoData xyz_dict: coords: @@ -247,7 +286,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 49.476416123020066 + value: 49.47641612302005 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index 26c325f848..d91191e03d 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -141,6 +141,40 @@ calculated_data: - N - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.4145167589511 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110448 + - -0.134725 + - 0.0 + - - -0.110016 + - 0.018618 + - 0.0 + - - -1.238586 + - 0.006424 + - 0.0 + - - 1.583213 + - 0.771425 + - 0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -181,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.12165495154027 + value: 61.12165495154026 class: ThermoData xyz_dict: coords: @@ -249,7 +283,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 68.91573190350977 + value: 68.91573190350975 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index 01d3dd9d96..f0a9a2b42d 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.179500297751959 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.040615 + - - 0.0 + - 0.0 + - -1.380183 + isotopes: + - 79 + - 1 + symbols: + - Br + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -158,7 +182,7 @@ reference_data: uncertainty: 0.2 uncertainty_type: +|- units: kJ/mol - value: 362.4 + value: 362.40000000000003 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index 13dd9dfb7b..c81adb97ef 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.17067596826322 + value: -22.170675968263215 class: ThermoData xyz_dict: coords: @@ -99,6 +99,30 @@ calculated_data: symbols: - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.98751161255269 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.073969 + - - 0.0 + - 0.0 + - -1.210922 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index 85f9e6ed83..edad93ccce 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -120,6 +120,35 @@ calculated_data: - C - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.33178888708568 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -2.0e-06 + - -0.494699 + - - 0.0 + - 1.0e-06 + - 0.657647 + - - 0.0 + - -5.0e-06 + - -1.573289 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 41087b9e33..6946821430 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -99,6 +99,30 @@ calculated_data: symbols: - F - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.82313386608542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.09004 + - - 0.0 + - 0.0 + - -0.828937 + isotopes: + - 19 + - 1 + symbols: + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index bed19b2e6d..eec55727f4 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -120,13 +120,42 @@ calculated_data: - C - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.644603561503196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 5.0e-06 + - 0.743445 + - - 0.0 + - -0.000197 + - -0.427957 + - - 0.0 + - -0.000323 + - -1.431179 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.625983859387325 + value: 48.62598385938732 class: ThermoData xyz_dict: coords: @@ -184,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.0950291275272 + value: 45.09502912752719 class: ThermoData xyz_dict: coords: @@ -242,7 +271,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.51291021009999 + value: 48.512910210099975 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index b68c46b925..53848a190b 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.679848260761357 + value: -29.679848260761354 class: ThermoData xyz_dict: coords: @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.842753534389175 + value: -30.84275353438917 class: ThermoData xyz_dict: coords: @@ -141,13 +141,47 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.00800410763419 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.697813 + - -0.123305 + - -0.035509 + - - 0.697813 + - 0.123305 + - -0.035509 + - - -1.023869 + - 0.643024 + - 0.453627 + - - 1.023869 + - -0.643024 + - 0.453627 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.17432625192229 + value: -29.174326251922285 class: ThermoData xyz_dict: coords: @@ -181,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.565168028616412 + value: -28.565168028616405 class: ThermoData xyz_dict: coords: @@ -215,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.637568973283173 + value: -30.637568973283166 class: ThermoData xyz_dict: coords: @@ -249,7 +283,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.62903438001053 + value: -30.629034380010523 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index 765ba63fd0..7764f1b6b2 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.769862824527924 + value: -5.769862824527922 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.837592830693228 + value: -4.837592830693226 class: ThermoData xyz_dict: coords: @@ -120,6 +120,35 @@ calculated_data: - S - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.5857016527973204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.10535 + - - -0.974509 + - 0.0 + - -0.82554 + - - 0.974509 + - 0.0 + - -0.82554 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -184,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.084644570929057 + value: -6.084644570929055 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 75998393bf..3866cc1ce1 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.355294560159205 + value: -30.355294560159198 class: ThermoData xyz_dict: coords: @@ -99,6 +99,30 @@ calculated_data: symbols: - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.264561088777208 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.113874 + - - 0.0 + - 0.0 + - -0.864413 + isotopes: + - 16 + - 1 + symbols: + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -177,7 +201,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.301489061143904 + value: -30.301489061143897 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 010fb76ffe..eceda80049 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -142,6 +142,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.12875954720664 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.10914 + - -0.018353 + - 0.0 + - - -0.130287 + - 0.421648 + - 0.0 + - - -1.151243 + - -0.174626 + - 0.0 + - - 1.107289 + - -0.993402 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -182,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.018891334317196 + value: -38.01889133431718 class: ThermoData xyz_dict: coords: @@ -284,7 +318,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.35874196092426 + value: -38.358741960924256 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 42e872f09d..30bc64d0e1 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -82,7 +82,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.514502632333654 + value: 8.514502632333652 class: ThermoData xyz_dict: coords: @@ -100,6 +100,30 @@ calculated_data: symbols: - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.383206049266736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.108827 + - - 0.0 + - 0.0 + - -0.866345 + isotopes: + - 16 + - 1 + symbols: + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -178,7 +202,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.483386001643948 + value: 9.483386001643945 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index addbb39a59..dcd770f954 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.349225914198325 + value: -9.349225914198321 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.838272466567652 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.669991 + - -1.9e-05 + - -0.153379 + - - 0.711924 + - 7.0e-06 + - 0.137689 + - - -1.04553 + - -0.810717 + - 0.342362 + - - -1.045526 + - 0.81078 + - 0.3422 + - - 1.11918 + - -8.1e-05 + - -0.733426 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -246,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.247708198601144 + value: -11.24770819860114 class: ThermoData xyz_dict: coords: @@ -386,5 +425,5 @@ reference_data: units: kJ/mol value: -43.62 class: ThermoData -smiles: NO +smiles: 'NO' symmetry_number: 1.0 diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index 89e25e240a..6efbb3f35e 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -130,7 +130,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.8699980624049233 + value: -3.8699980624049224 class: ThermoData xyz_dict: coords: @@ -163,6 +163,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.0223097969509392 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.673204 + - -0.029325 + - 0.085493 + - - -0.666189 + - 0.124548 + - -0.040197 + - - 1.239424 + - 0.887488 + - -0.087362 + - - 1.12062 + - -1.001183 + - -0.15103 + - - -1.097402 + - -0.728853 + - 0.05976 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -247,7 +286,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.0323867800411235 + value: -3.0323867800411226 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index 6a82adc450..a77726b244 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -1,6 +1,5 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 O u0 p2 c0 {2,S} {4,S} 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} @@ -142,6 +141,40 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.794396070244513 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.698411 + - 0.227784 + - 0.0 + - - -0.545031 + - -0.154407 + - 0.0 + - - 1.25378 + - -0.748286 + - 0.0 + - - -1.109049 + - 0.633378 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index b1da48d8ad..34db44853c 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -162,13 +162,52 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 169.06140970931332 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.619183 + - -0.033512 + - 0.0 + - - -0.610406 + - 0.12793 + - 0.0 + - - 1.075388 + - -1.037105 + - 0.0 + - - 1.227959 + - 0.882916 + - 0.0 + - - -1.16148 + - -0.685924 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 169.03725410282235 + value: 169.0372541028223 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index c16c017869..725abd0d7a 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -141,6 +141,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 144.68988233548112 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.094226 + - 0.096121 + - 0.0 + - - -0.115299 + - -0.011233 + - 0.0 + - - -1.236907 + - -0.008134 + - 0.0 + - - 1.69501 + - -0.688012 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -249,7 +283,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 142.50001246517766 + value: 142.5000124651776 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index 2d790969a7..8d685eb39d 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 O u0 p3 c-1 {1,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.16517191476087 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.352494 + - - 0.0 + - 0.0 + - -1.480132 + isotopes: + - 79 + - 16 + symbols: + - Br + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -57,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.050710185139973 + value: -16.050710185139966 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index 2d25a9c7dc..cac49b9be9 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.734216855469327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.441514 + - 0.119111 + - 0.0 + - - -0.383348 + - -0.004976 + - 0.0 + - - 1.733515 + - -0.802704 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -126,7 +155,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.210408135686055 + value: -12.210408135686052 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index fed6df68a1..e91a9166f9 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.289348703786654 + value: -18.289348703786647 class: ThermoData xyz_dict: coords: @@ -120,6 +120,35 @@ calculated_data: - O - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.0692411939621 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.093114 + - 0.120721 + - 0.0 + - - -0.599277 + - -0.009961 + - 0.0 + - - 1.384975 + - -0.801533 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -213,7 +242,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.562388601259514 + value: -17.56238860125951 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index e0c9a9537e..365a06c72e 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.373908974783003 + value: -19.373908974782996 class: ThermoData xyz_dict: coords: @@ -120,13 +120,42 @@ calculated_data: - O - F - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.171141629831578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.685027 + - 0.11983 + - 0.0 + - - -0.709586 + - -0.016492 + - 0.0 + - - 0.930928 + - -0.818363 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.300627558165438 + value: -19.30062755816543 class: ThermoData xyz_dict: coords: @@ -184,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.151144295228296 + value: -21.15114429522829 class: ThermoData xyz_dict: coords: @@ -213,7 +242,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.016332065608918 + value: -21.01633206560891 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 4bdbff6e55..c257c9bf93 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.385268617848418 + value: -24.38526861784841 class: ThermoData xyz_dict: coords: @@ -99,6 +99,30 @@ calculated_data: symbols: - O - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.036368263350697 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.789806 + - - 0.0 + - 0.0 + - -0.701835 + isotopes: + - 16 + - 19 + symbols: + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index 31e1a74f38..a61c0b156e 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.54984038676342 + value: 84.54984038676339 class: ThermoData xyz_dict: coords: @@ -100,6 +100,30 @@ calculated_data: symbols: - N - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 82.29141599184253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.134532 + - - 0.0 + - 0.0 + - -0.912223 + isotopes: + - 14 + - 1 + symbols: + - N + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index 053e8d08fe..a7e4e6656c 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 69.70949770466571 + value: 69.70949770466568 class: ThermoData xyz_dict: coords: @@ -142,6 +142,40 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.23080617706829 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.633168 + - 0.127571 + - 0.0 + - - -0.590339 + - 0.103741 + - 0.0 + - - 1.413204 + - -0.660009 + - 0.0 + - - -1.107458 + - -0.785914 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -284,7 +318,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 68.81580305268582 + value: 68.8158030526858 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index 025aab84cc..3b6dafe608 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.8981571260139186 + value: -0.8981571260139184 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.6860835516406154 + value: -2.6860835516406145 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.727781452152688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.273246 + - -0.678337 + - -0.000262 + - - -1.0e-06 + - 0.124266 + - -5.0e-06 + - - -7.0e-06 + - 1.460817 + - -6.1e-05 + - - -1.273241 + - -0.678348 + - 0.000318 + - - 1.32008 + - -1.335597 + - -0.884564 + - - 1.320451 + - -1.335579 + - 0.884034 + - - 2.165018 + - -0.036425 + - -0.000456 + - - -0.932905 + - 2.031481 + - 0.000124 + - - 0.932886 + - 2.031489 + - -0.000292 + - - -2.165019 + - -0.036444 + - 0.000462 + - - -1.320441 + - -1.335662 + - -0.883925 + - - -1.320067 + - -1.335538 + - 0.884674 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 5397cd9a1b..0b17c0623e 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.43686164607662 + value: -27.43686164607661 class: ThermoData xyz_dict: coords: @@ -141,13 +141,47 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.09946827880174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.147463 + - -0.09862 + - 0.0 + - - -0.056588 + - 0.021781 + - 0.0 + - - -1.220261 + - -0.000573 + - 0.0 + - - 1.850166 + - 0.624556 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.05398704153749 + value: -23.053987041537482 class: ThermoData xyz_dict: coords: @@ -283,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.987474383883956 + value: -27.98747438388395 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index 7098f2328c..eac6705f50 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.106941727002074 + value: 42.10694172700206 class: ThermoData xyz_dict: coords: @@ -141,13 +141,47 @@ calculated_data: - N - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.34753255957455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.172719 + - - 0.0 + - 5.0e-06 + - 0.010833 + - - 0.0 + - -3.0e-06 + - -1.178776 + - - 0.0 + - 0.000107 + - 2.24558 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.30630154242595 + value: 46.306301542425935 class: ThermoData xyz_dict: coords: @@ -215,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.745071163403765 + value: 42.74507116340375 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 3d79f76254..de667f284a 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -330,13 +330,92 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.2197455327385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.653869 + - -1.400531 + - -2.6e-05 + - - -0.520264 + - 0.098162 + - -1.5e-05 + - - -1.591351 + - 0.906465 + - -3.2e-05 + - - 0.833116 + - 0.680907 + - 1.5e-05 + - - 1.981685 + - -0.004592 + - 3.4e-05 + - - -1.708296 + - -1.707401 + - -4.9e-05 + - - -0.167511 + - -1.839169 + - -0.88606 + - - -0.167547 + - -1.839179 + - 0.886023 + - - -2.609341 + - 0.508506 + - -5.5e-05 + - - -1.481236 + - 1.994449 + - -2.4e-05 + - - 0.8735 + - 1.776023 + - 2.2e-05 + - - 2.009609 + - -1.097486 + - 2.9e-05 + - - 2.944463 + - 0.511252 + - 5.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.573089685501426 + value: 30.573089685501422 class: ThermoData xyz_dict: coords: @@ -494,7 +573,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.477586683423375 + value: 24.477586683423368 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index 72a840d9da..70e67e24cb 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -162,6 +162,45 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.383026133023455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.205339 + - - 0.0 + - 0.0 + - -0.110243 + - - 0.0 + - 0.0 + - -1.269966 + - - 0.949136 + - 0.0 + - 1.740458 + - - -0.949136 + - 0.0 + - 1.740458 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index 48180574e5..271e8271c3 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.44506185614996 + value: 62.44506185614995 class: ThermoData xyz_dict: coords: @@ -204,6 +204,55 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.0460197781032 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.199964 + - -0.591491 + - -1.0e-06 + - - 1.223539 + - 0.02279 + - 1.0e-06 + - - 9.0e-06 + - 0.831389 + - 3.0e-06 + - - -1.223528 + - 0.022797 + - 0.0 + - - -2.199959 + - -0.591475 + - -3.0e-06 + - - -3.0e-06 + - 1.484459 + - -0.886826 + - - 4.0e-06 + - 1.484464 + - 0.886826 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index 02154279af..500ebdb76d 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -66.52672258675035 + value: -66.52672258675032 class: ThermoData xyz_dict: coords: @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -72.33133116142523 + value: -72.3313311614252 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.571974655376216 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.339214 + - 0.0 + - 0.980745 + - - 1.189227 + - 0.0 + - 0.310714 + - - 1.213742 + - 0.0 + - -1.079631 + - - 0.0 + - 0.0 + - -1.765108 + - - -1.213742 + - 0.0 + - -1.079631 + - - -1.189227 + - 0.0 + - 0.310714 + - - -2.339214 + - 0.0 + - 0.980745 + - - 0.0 + - 0.0 + - 1.030355 + - - 2.171344 + - 0.0 + - -1.600968 + - - 0.0 + - 0.0 + - -2.856804 + - - -2.171344 + - 0.0 + - -1.600968 + - - 0.0 + - 0.0 + - 2.12021 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -389,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.856963246306194 + value: -58.85696324630618 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index e650946fa5..51a1c564eb 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -162,6 +162,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.980238514454747 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.3e-05 + - -1.0e-06 + - -9.0e-06 + - - -0.216361 + - -0.899558 + - -0.591066 + - - -0.536481 + - -0.052799 + - 0.956433 + - - 1.079643 + - 0.062868 + - 0.188937 + - - -0.326947 + - 0.889479 + - -0.554357 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -285,7 +324,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.535896631952937 + value: -17.53589663195293 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 65c8af3183..a393a05dc5 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -183,6 +183,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.194666027069743 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.147601 + - -0.019574 + - -4.2e-05 + - - -0.665761 + - 0.089523 + - -0.000198 + - - 1.525495 + - -0.524056 + - 0.899355 + - - 1.525619 + - -0.524593 + - -0.899086 + - - 1.519908 + - 1.013603 + - -0.000324 + - - -0.91168 + - -1.235847 + - 0.00026 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 50ad07f1c7..1559922d5c 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -141,13 +141,47 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.090976757294825 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -2.3e-05 + - -0.209601 + - - 0.341389 + - -0.94538 + - 0.317194 + - - -0.989352 + - 0.177024 + - 0.317286 + - - 0.648053 + - 0.768287 + - 0.317148 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.863890817895665 + value: 44.86389081789565 class: ThermoData xyz_dict: coords: @@ -340,5 +374,5 @@ reference_data: units: kJ/mol value: 137.63 class: ThermoData -smiles: '[CH3-]' +smiles: '[CH-]' symmetry_number: 3.0 diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index fda9a116b4..408236f0a6 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.21764250531558 + value: 22.217642505315577 class: ThermoData xyz_dict: coords: @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.41409963935892 + value: 22.414099639358913 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.734822625378737 + value: 21.73482262537873 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.343537193587196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.578807 + - -0.028552 + - 0.0 + - - -0.67197 + - 0.159081 + - 0.0 + - - 1.252818 + - 0.842417 + - 0.0 + - - 1.073424 + - -1.017476 + - 0.0 + - - -1.16758 + - -0.73903 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 935ab8a963..839d994294 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -183,6 +183,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.18048239625529 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.646541 + - -0.019909 + - -1.5e-05 + - - -0.745381 + - 0.124315 + - -6.0e-05 + - - 1.028729 + - -0.547648 + - 0.895039 + - - 1.086673 + - 0.987527 + - -0.000184 + - - 1.028755 + - -0.547959 + - -0.894875 + - - -1.140422 + - -0.750961 + - 8.2e-05 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index bf949e291a..b539e9fcbc 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.304039507881292 + value: -28.304039507881285 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.04781802790377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.492924 + - -1.8e-05 + - 1.3e-05 + - - 0.798939 + - 0.000102 + - -8.9e-05 + - - -1.048363 + - -0.671923 + - -0.781968 + - - -1.048462 + - 1.013107 + - -0.190779 + - - -1.048273 + - -0.341379 + - 0.972908 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -207,7 +246,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.026910431114114 + value: -27.026910431114107 class: ThermoData xyz_dict: coords: @@ -285,7 +324,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.208855928006866 + value: -30.20885592800686 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index 6f2817d8ed..9b2fd61536 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -52,7 +52,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.9630194369584455 + value: 4.963019436958444 class: ThermoData xyz_dict: coords: @@ -163,6 +163,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.4598069509690035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.560703 + - 3.0e-06 + - -0.016123 + - - 0.790266 + - -1.6e-05 + - -0.003147 + - - -1.008284 + - -0.913162 + - -0.459029 + - - -0.869252 + - 0.000414 + - 1.055688 + - - -1.008247 + - 0.912856 + - -0.459711 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index a209d20a51..66a2071de5 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.5144531191039095 + value: -7.514453119103908 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.924339529500964 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.17573 + - -0.62213 + - 0.105368 + - - 1.260174 + - 0.069181 + - -0.029106 + - - 0.061882 + - 0.924235 + - -0.203491 + - - -1.066233 + - 0.420345 + - 0.42353 + - - -1.558079 + - -0.77087 + - -0.133627 + - - -0.089082 + - 1.065867 + - -1.292503 + - - 0.278479 + - 1.908966 + - 0.234856 + - - -1.821646 + - -0.639927 + - -1.200171 + - - -2.462234 + - -1.041969 + - 0.424915 + - - -0.827456 + - -1.596052 + - -0.05039 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -465,7 +529,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.2532478135430845 + value: -7.253247813543083 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index 4d639d6d54..64465b8afb 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.624812401992244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.508083 + - 6.0e-06 + - -9.0e-06 + - - 0.424456 + - 3.1e-05 + - 3.9e-05 + - - -1.855189 + - 0.510028 + - -0.904992 + - - -1.855227 + - 0.528745 + - 0.894155 + - - -1.855203 + - -1.038746 + - 0.010782 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -129,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.937647349847246 + value: -8.937647349847243 class: ThermoData xyz_dict: coords: @@ -168,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.65453668712263 + value: -8.654536687122626 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index eb246d7cdb..6ea1e30b6b 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.669720575749025 + value: -56.66972057574901 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.89394963508517 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.616413 + - 0.0 + - 3.2e-05 + - - -0.749508 + - 0.0 + - -3.1e-05 + - - 0.991246 + - 0.897257 + - -0.517835 + - - 0.991175 + - -0.000123 + - 1.03604 + - - 0.991246 + - -0.897136 + - -0.518047 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index a541e55fe0..c6bbe18a3f 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -82.00417516095622 + value: -82.0041751609562 class: ThermoData xyz_dict: coords: @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -84.5131375174363 + value: -84.51313751743628 class: ThermoData xyz_dict: coords: @@ -225,13 +225,67 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -79.75040835144961 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.353414 + - -0.395212 + - -0.000153 + - - 0.466324 + - 0.714993 + - -0.000514 + - - -0.832686 + - 0.429952 + - 0.000152 + - - -1.301806 + - -0.671222 + - 0.001015 + - - 1.198505 + - -1.019123 + - -0.892286 + - - 2.366675 + - 0.020723 + - -0.000846 + - - 1.199246 + - -1.017948 + - 0.892929 + - - -1.415794 + - 1.372969 + - -0.000219 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -79.98039033310646 + value: -79.98039033310643 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index af4d3064b4..a7157de20c 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -161,7 +161,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.79692521479183 + value: -28.796925214791823 class: ThermoData xyz_dict: coords: @@ -204,13 +204,62 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.48561940124071 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115739 + - -0.22225 + - -0.018696 + - - -0.029826 + - 0.581439 + - 0.015145 + - - -1.149057 + - -0.286115 + - 0.082352 + - - 1.96094 + - 0.480419 + - -0.030385 + - - 1.150151 + - -0.85388 + - -0.924156 + - - 1.188613 + - -0.864346 + - 0.875155 + - - -1.606281 + - -0.061603 + - -0.739077 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.76953380192626 + value: -26.769533801926254 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index c4e5ac6091..05ebb3c3a2 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.350716987823585 + value: -26.350716987823578 class: ThermoData xyz_dict: coords: @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.42736789905698 + value: -26.42736789905697 class: ThermoData xyz_dict: coords: @@ -225,6 +225,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.337441522198418 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.459931 + - -1.238171 + - 0.00023 + - - -0.613474 + - -0.048107 + - 3.0e-05 + - - -1.620924 + - 0.585798 + - -6.4e-05 + - - 0.524077 + - 0.737978 + - -0.000117 + - - 1.742476 + - 0.009123 + - -9.0e-06 + - - 1.833023 + - -0.61733 + - 0.898111 + - - 1.832998 + - -0.617638 + - -0.897916 + - - 2.514528 + - 0.786663 + - -0.000153 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -285,7 +339,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.0517404824266 + value: -29.05174048242659 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index fed858fc10..50bf492b92 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -204,6 +204,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.098764879225563 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.621913 + - -0.132332 + - -8.6e-05 + - - 0.351883 + - 0.49336 + - -0.00044 + - - -0.67033 + - -0.43055 + - 0.00038 + - - -1.717632 + - 0.087386 + - 8.7e-05 + - - 2.174309 + - 0.17846 + - -0.897695 + - - 1.499856 + - -1.225614 + - 0.000774 + - - 2.174493 + - 0.179849 + - 0.896928 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -259,7 +308,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.663398080838839 + value: -13.663398080838835 class: ThermoData xyz_dict: coords: @@ -357,7 +406,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.03149573636019 + value: -15.031495736360187 class: ThermoData xyz_dict: coords: @@ -406,7 +455,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.600685412949494 + value: -13.60068541294949 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index 6de960cdbd..6a6529c65c 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -289,7 +289,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.65620964857935 + value: -55.656209648579335 class: ThermoData xyz_dict: coords: @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.96005575926774 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.972205 + - -0.730124 + - -0.131505 + - - 1.326516 + - 0.603748 + - 0.225505 + - - -0.107804 + - 0.721639 + - -0.257414 + - - -0.884384 + - -0.272838 + - 0.348121 + - - -2.212313 + - -0.281254 + - -0.069185 + - - 1.395416 + - -1.562336 + - 0.29605 + - - 2.009228 + - -0.872995 + - -1.223499 + - - 3.001857 + - -0.791345 + - 0.25057 + - - 1.336111 + - 0.746689 + - 1.318566 + - - 1.902701 + - 1.438491 + - -0.206627 + - - -0.511978 + - 1.727414 + - -0.017349 + - - -0.145627 + - 0.61839 + - -1.363899 + - - -2.731257 + - -1.091259 + - 0.461261 + - - -2.303687 + - -0.460018 + - -1.159339 + - - -2.726134 + - 0.673876 + - 0.160091 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -556,7 +645,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.738033154772076 + value: -55.73803315477206 class: ThermoData xyz_dict: coords: @@ -645,7 +734,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.69718756235882 + value: -56.697187562358806 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index ed381968b2..ccf2d15937 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -142,6 +142,40 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.599283483204914 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0e-06 + - 8.9e-05 + - 0.0 + - - -0.958225 + - -0.520141 + - 0.0 + - - 0.028632 + - 1.09005 + - 0.0 + - - 0.929604 + - -0.569714 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -284,7 +318,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.13888389288146 + value: 35.138883892881445 class: ThermoData xyz_dict: coords: @@ -344,7 +378,7 @@ reference_data: CCCBDB: atomization_energy: class: ScalarQuantity - uncertainty: 0.7 + uncertainty: 0.7000000000000001 uncertainty_type: +|- units: kJ/mol value: 1209.3 diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index 5bb04d63b7..82eb3652e1 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -183,13 +183,57 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.68606833392372 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.568033 + - -0.012198 + - -1.5e-05 + - - -0.820697 + - 0.161756 + - -4.8e-05 + - - 1.092755 + - -0.554583 + - -0.886591 + - - 1.096997 + - 0.978158 + - -0.000138 + - - 1.092742 + - -0.554355 + - 0.886707 + - - -1.209002 + - -0.797997 + - 7.2e-05 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.31702799775478 + value: 44.31702799775477 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index 728d949e2c..b0a3ecf35b 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.842755962704096 + value: 42.84275596270408 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.33869946114032 + value: 42.33869946114031 class: ThermoData xyz_dict: coords: @@ -184,6 +184,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.18227660534717 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.616754 + - -0.011164 + - 7.7e-05 + - - -0.803723 + - 0.157828 + - 0.000757 + - - 0.963582 + - -0.585286 + - -0.883517 + - - 1.133465 + - 0.960319 + - 0.00166 + - - 0.96406 + - -0.588418 + - 0.881441 + - - -1.210284 + - -0.788498 + - -0.000789 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -278,7 +322,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.962778661573154 + value: 40.96277866157315 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 160309a936..c629c11c50 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.461839363148666 + value: -3.4618393631486652 class: ThermoData xyz_dict: coords: @@ -161,7 +161,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.301758093612177 + value: -4.301758093612175 class: ThermoData xyz_dict: coords: @@ -204,6 +204,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.053032500284725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.69558 + - 4.0e-06 + - 0.017064 + - - 0.748107 + - 1.1e-05 + - -0.127238 + - - -1.119449 + - 0.882653 + - -0.486466 + - - -1.07778 + - -4.4e-05 + - 1.058707 + - - -1.119447 + - -0.882601 + - -0.486547 + - - 1.152437 + - 0.813457 + - 0.331207 + - - 1.152438 + - -0.813475 + - 0.331135 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index b3f6dfeae7..8277d79f93 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -435,6 +435,110 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.018576625803432 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.224199 + - 1.2e-05 + - 0.046119 + - - -0.757027 + - 1.3e-05 + - -0.356575 + - - 0.056183 + - -1.191218 + - 0.163814 + - - 1.524671 + - -0.776347 + - -0.031149 + - - 1.524677 + - 0.776344 + - -0.031123 + - - 0.056192 + - 1.19122 + - 0.163854 + - - -2.746622 + - 0.889178 + - -0.339366 + - - -2.327917 + - -6.0e-06 + - 1.143928 + - - -2.746628 + - -0.889138 + - -0.339395 + - - -0.692682 + - 3.1e-05 + - -1.46125 + - - -0.164967 + - -1.327321 + - 1.237309 + - - -0.196237 + - -2.137727 + - -0.33838 + - - 2.176149 + - -1.195586 + - 0.749538 + - - 1.904441 + - -1.158294 + - -0.991193 + - - 1.90445 + - 1.158321 + - -0.991153 + - - 2.176158 + - 1.195551 + - 0.749579 + - - -0.164957 + - 1.327288 + - 1.237353 + - - -0.196221 + - 2.137747 + - -0.338308 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -753,7 +857,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.769394593233184 + value: -24.769394593233176 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index 14617ce953..7017b382ed 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.50537381097175 + value: -107.50537381097173 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.73042173022279 + value: -108.73042173022276 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.43386422929284 + value: -108.43386422929281 class: ThermoData xyz_dict: coords: @@ -162,13 +162,52 @@ calculated_data: - F - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -105.41738114416646 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.490255 + - - -1.096527 + - 0.0 + - -0.289513 + - - 1.096527 + - 0.0 + - -0.289513 + - - 0.0 + - -0.913383 + - 1.108696 + - - 0.0 + - 0.913382 + - 1.108696 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -105.72016045327423 + value: -105.72016045327422 class: ThermoData xyz_dict: coords: @@ -246,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -109.69808177258481 + value: -109.69808177258479 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 70feefd1f9..d9f6713672 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 92.77515184421608 + value: 92.77515184421605 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 92.94754107502273 + value: 92.9475410750227 class: ThermoData xyz_dict: coords: @@ -121,6 +121,35 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 92.6602682644542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.118859 + - - -1.004061 + - 0.0 + - -0.309915 + - - 1.004061 + - 0.0 + - -0.309915 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -156,7 +185,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 94.41282553951451 + value: 94.4128255395145 class: ThermoData xyz_dict: coords: @@ -214,7 +243,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 94.18189161609149 + value: 94.18189161609146 class: ThermoData xyz_dict: coords: @@ -243,7 +272,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 94.1760937228023 + value: 94.17609372280228 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index 375955568a..f0b3b37ba2 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.573325022744974 + value: 57.57332502274496 class: ThermoData xyz_dict: coords: @@ -142,13 +142,47 @@ calculated_data: - N - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.17957312182691 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.497088 + - - 0.0 + - 0.0 + - -0.745512 + - - 0.943663 + - 0.0 + - 1.077229 + - - -0.943663 + - 0.0 + - 1.077229 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.265068489451764 + value: 58.26506848945175 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 885d15460d..cf6d36ecaa 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -100,6 +100,30 @@ calculated_data: symbols: - C - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.79873417379338 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.16603 + - - 0.0 + - 0.0 + - -0.966063 + isotopes: + - 12 + - 1 + symbols: + - C + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -202,7 +226,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 145.42789848185788 + value: 145.42789848185782 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index d89991b1bf..f80f831f4e 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -141,13 +141,47 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 258.9470633135354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8e-05 + - 0.000111 + - 0.0 + - - 0.077242 + - 1.099451 + - 0.0 + - - -0.990645 + - -0.482683 + - 0.0 + - - 0.913452 + - -0.616457 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 258.86802654190694 + value: 258.86802654190683 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index f927e30404..be998b61b5 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -183,6 +183,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.871729186614838 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.02363 + - -0.20333 + - -2.0e-06 + - - -0.064772 + - 0.606978 + - -5.0e-06 + - - -1.209956 + - -0.278515 + - 9.0e-06 + - - 1.054117 + - -0.883614 + - -0.891038 + - - 1.953486 + - 0.416003 + - -1.2e-05 + - - 1.054124 + - -0.883597 + - 0.891046 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index 6ffcd1c948..c69f263c7f 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -184,6 +184,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.679419016278952 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.078026 + - -0.179398 + - -3.0e-05 + - - -0.159297 + - 0.533335 + - -0.000145 + - - -1.175834 + - -0.267547 + - 0.000182 + - - 1.142734 + - -0.804145 + - 0.901709 + - - 1.142574 + - -0.80471 + - -0.901389 + - - 1.866224 + - 0.582901 + - -0.000339 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -278,7 +322,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.5228496837590733 + value: 1.5228496837590728 class: ThermoData xyz_dict: coords: @@ -322,7 +366,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.675916225412847 + value: 1.6759162254128468 class: ThermoData xyz_dict: coords: @@ -366,7 +410,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.01236537136371 + value: 3.012365371363709 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index dde2494c47..554e1089f3 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.730183607765975 + value: 11.730183607765971 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.979906304270695 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.77153 + - -0.298674 + - 0.178407 + - - -0.506309 + - 0.161594 + - -0.500748 + - - 1.088545 + - -0.530841 + - 0.054151 + - - 0.387789 + - 1.142423 + - 0.154 + - - -1.624682 + - -0.377212 + - 1.26537 + - - -2.5886 + - 0.41496 + - -0.016196 + - - -2.084571 + - -1.283699 + - -0.196291 + - - -0.576236 + - 0.239894 + - -1.591876 + - - 0.879092 + - 1.900727 + - -0.463404 + - - 0.120922 + - 1.48206 + - 1.160583 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -401,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.654602695920591 + value: 11.65460269592059 class: ThermoData xyz_dict: coords: @@ -465,7 +529,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.262330590144504 + value: 10.2623305901445 class: ThermoData xyz_dict: coords: @@ -529,7 +593,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.347890783401652 + value: 14.347890783401649 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index 2284249ed7..fd5ebd3b38 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -67.85916286388462 + value: -67.85916286388459 class: ThermoData xyz_dict: coords: @@ -141,6 +141,40 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.615026955637354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.085029 + - 0.611328 + - 0.0 + - - -1.0e-06 + - 6.0e-06 + - 0.0 + - - -1.071952 + - 0.633986 + - 0.0 + - - -0.013077 + - -1.245313 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index 819ae2e50c..0ce68f8430 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.71747536125163 + value: -27.717475361251626 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.33673850882486 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.100154 + - 0.559836 + - 0.0 + - - -0.140893 + - -0.035122 + - 0.0 + - - -0.144173 + - -1.236853 + - 0.0 + - - -1.050399 + - 0.728601 + - 0.0 + - - 1.718351 + - -0.188845 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index 0538853e7f..7a457bff63 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.016312507510417 + value: 22.01631250751041 class: ThermoData xyz_dict: coords: @@ -100,13 +100,37 @@ calculated_data: symbols: - N - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.245524391687947 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.609723 + - - 0.0 + - 0.0 + - -0.533619 + isotopes: + - 14 + - 16 + symbols: + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.27011389723147 + value: 21.270113897231465 class: ThermoData xyz_dict: coords: @@ -130,7 +154,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.984221507488304 + value: 20.984221507488297 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index 3eef35a9f4..a5b7927fc9 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 106.91544659885882 + value: 106.91544659885881 class: ThermoData xyz_dict: coords: @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 105.93829462745585 + value: 105.93829462745583 class: ThermoData xyz_dict: coords: @@ -100,6 +100,30 @@ calculated_data: symbols: - C - N + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 107.97695152469122 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.627711 + - - 0.0 + - 0.0 + - -0.538571 + isotopes: + - 12 + - 14 + symbols: + - C + - N ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index dc85760286..fdff7a3903 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.223485043075044 + value: -39.22348504307503 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.87039425516673 + value: -41.870394255166715 class: ThermoData xyz_dict: coords: @@ -120,6 +120,35 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.948441327250855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.457531 + - - -1.0611 + - 0.0 + - -0.200165 + - - 1.0611 + - 0.0 + - -0.200165 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 1f08e5f7c0..4ba3f485e2 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -351,6 +351,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.849668418801095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.281915 + - -1.074264 + - 2.8e-05 + - - 1.722661 + - -1.0e-06 + - 0.0 + - - 2.281916 + - 1.074261 + - -2.8e-05 + - - 0.246797 + - 0.0 + - 0.0 + - - -0.423136 + - -1.219015 + - 2.5e-05 + - - -1.815294 + - -1.210805 + - 2.5e-05 + - - -2.5092 + - 1.0e-06 + - 0.0 + - - -1.815293 + - 1.210806 + - -2.5e-05 + - - -0.423135 + - 1.219015 + - -2.5e-05 + - - 0.151193 + - -2.144852 + - 4.5e-05 + - - -2.361085 + - -2.156046 + - 4.5e-05 + - - -3.601136 + - 1.0e-06 + - 0.0 + - - -2.361083 + - 2.156047 + - -4.5e-05 + - - 0.151195 + - 2.144851 + - -4.5e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index 24f6de742f..5e5b652bb0 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -121,6 +121,35 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.038354318779193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.317555 + - - -1.092537 + - 0.0 + - -0.138739 + - - 1.092537 + - 0.0 + - -0.138739 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -185,7 +214,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.462270826240243 + value: 8.462270826240239 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index d6bd3ef9bf..fb9520f25f 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.541312930761897 + value: -13.541312930761894 class: ThermoData xyz_dict: coords: @@ -204,6 +204,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.704381821764583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.312483 + - 0.000259 + - -0.003412 + - - 0.176691 + - -3.1e-05 + - -0.011687 + - - 0.727183 + - 1.076715 + - 0.005208 + - - 0.72671 + - -1.077059 + - 0.002559 + - - -1.658493 + - -0.909274 + - -0.503082 + - - -1.623729 + - -0.001582 + - 1.048767 + - - -1.658152 + - 0.911685 + - -0.499852 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -259,7 +308,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.089136948979416 + value: -17.08913694897941 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index 5fa738ea73..2de802e094 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 231.11046492436208 + value: 231.11046492436202 class: ThermoData xyz_dict: coords: @@ -120,13 +120,42 @@ calculated_data: - O - N - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 228.04156634328518 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.113174 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.113174 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 228.27091760367912 + value: 228.27091760367907 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index 60489411d0..acf34c6ffb 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.866311198323906 + value: 22.8663111983239 class: ThermoData xyz_dict: coords: @@ -142,6 +142,40 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.508931590138452 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.639366 + - -1.029875 + - 0.0 + - - -0.045509 + - -9.0e-06 + - 0.0 + - - 0.639157 + - 1.029999 + - 0.0 + - - -1.241168 + - -0.000128 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -182,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.772641868319733 + value: 12.77264186831973 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index bc34af2efe..73f9bb11c5 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.015228180385932 + value: 15.015228180385929 class: ThermoData xyz_dict: coords: @@ -120,6 +120,35 @@ calculated_data: - Cl - N - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.441913149017726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.059675 + - -0.05934 + - 0.0 + - - -0.798921 + - 0.523741 + - 0.0 + - - -1.54338 + - -0.329317 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -184,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.024167943080217 + value: 14.024167943080213 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index 671f1cb312..7570f12929 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -120,6 +120,35 @@ calculated_data: - N - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.355027974584615 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.553253 + - 0.159186 + - 0.0 + - - -0.620957 + - -0.038552 + - 0.0 + - - 1.061277 + - -0.779457 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index 5ea1346002..f105f459a8 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -141,6 +141,40 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.747324131709284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.151547 + - -0.514717 + - 0.0 + - - -1.043331 + - 0.256527 + - 0.0 + - - 1.06399 + - 0.065575 + - 0.0 + - - 0.907887 + - 1.033381 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index 4c211a6c89..1826244eac 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.57705142780294 + value: 21.57705142780293 class: ThermoData xyz_dict: coords: @@ -120,6 +120,35 @@ calculated_data: - N - N - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.89850111039276 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.000288 + - 1.193969 + - - 0.0 + - -1.0e-06 + - 0.069793 + - - 0.0 + - -0.000281 + - -1.105563 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index 57268e9cb6..997c977f05 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -114,7 +114,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.556710609930983 + value: 15.55671060993098 class: ThermoData xyz_dict: coords: @@ -142,6 +142,40 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.447323520668178 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.528576 + - -0.036909 + - 0.0 + - - 0.732019 + - 0.00897 + - 0.0 + - - -1.044416 + - 0.069655 + - -0.87644 + - - -1.044417 + - 0.069654 + - 0.876441 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -182,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.977828550450663 + value: 8.97782855045066 class: ThermoData xyz_dict: coords: @@ -250,7 +284,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.853248996859403 + value: 11.8532489968594 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index a2c45f3670..f550e92475 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -141,6 +141,40 @@ calculated_data: - N - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.55894926905426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.266666 + - -3.0e-06 + - 0.0 + - - -0.596127 + - 1.0e-06 + - 0.0 + - - -1.073209 + - 1.079791 + - 0.0 + - - -1.073213 + - -1.079788 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -215,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.566172627424613 + value: 2.566172627424612 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 26fbed1af9..d47b3025a3 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.837734139435323 + value: 21.837734139435316 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.391080795228085 + value: 28.391080795228078 class: ThermoData xyz_dict: coords: @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.42733237619399 + value: 22.427332376193984 class: ThermoData xyz_dict: coords: @@ -225,13 +225,67 @@ calculated_data: - S - S - S + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.77189594522065 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.220388 + - -0.820846 + - 0.508186 + - - 2.150593 + - 0.989611 + - -0.508188 + - - 0.820847 + - 2.220388 + - 0.508186 + - - -0.989612 + - 2.150596 + - -0.508185 + - - -2.220388 + - 0.820846 + - 0.508186 + - - -2.150593 + - -0.989611 + - -0.508188 + - - -0.820847 + - -2.220388 + - 0.508186 + - - 0.989612 + - -2.150596 + - -0.508185 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.13385103995276 + value: 44.133851039952745 class: ThermoData xyz_dict: coords: @@ -393,7 +447,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.01537986056088 + value: 23.015379860560873 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 5806b45e22..1d231589d6 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.79018677152995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.345505 + - 0.0 + - 1.70313 + - - 0.698037 + - 0.0 + - 0.543061 + - - 1.397519 + - 0.0 + - -0.655171 + - - 0.696738 + - 0.0 + - -1.86189 + - - -0.696738 + - 0.0 + - -1.86189 + - - -1.397519 + - 0.0 + - -0.655171 + - - -0.698037 + - 0.0 + - 0.543061 + - - -1.345505 + - 0.0 + - 1.70313 + - - 2.488315 + - 0.0 + - -0.62272 + - - 1.247168 + - 0.0 + - -2.804169 + - - -1.247168 + - 0.0 + - -2.804169 + - - -2.488315 + - 0.0 + - -0.62272 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -537,7 +611,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -71.24887434939154 + value: -71.24887434939151 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index 2b8f4aeb70..bab8425eb3 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.435481462067024 + value: -15.43548146206702 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.983685125501326 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000482 + - -1.057627 + - -0.003253 + - - -1.027047 + - -0.0703 + - -0.001382 + - - -0.000555 + - 1.073556 + - 0.000663 + - - 1.027049 + - -0.069306 + - -0.001369 + - - -1.670008 + - -0.132671 + - -0.896748 + - - -1.669893 + - -0.135946 + - 0.893834 + - - -0.00087 + - 1.707791 + - 0.896865 + - - -0.00086 + - 1.710936 + - -0.893305 + - - 1.669948 + - -0.134321 + - 0.893857 + - - 1.670084 + - -0.131046 + - -0.896726 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -465,7 +529,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.44031327416043 + value: -20.440313274160424 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index 95fc85b0ca..29b38f9bd0 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.84651141322066 + value: -11.846511413220657 class: ThermoData xyz_dict: coords: @@ -204,6 +204,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.226753794327393 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.732386 + - -0.363515 + - -3.4e-05 + - - 4.0e-06 + - 0.837993 + - 2.0e-06 + - - -0.732434 + - -0.363481 + - 1.4e-05 + - - 1.275007 + - -0.593308 + - 0.92556 + - - 1.274946 + - -0.593289 + - -0.925668 + - - -1.275005 + - -0.593248 + - 0.925644 + - - -1.275065 + - -0.593229 + - -0.925584 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index b8cab558ea..fd09c42db6 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.718823092031975 + value: 44.71882309203196 class: ThermoData xyz_dict: coords: @@ -142,6 +142,40 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.35198128062784 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.238502 + - -0.063264 + - 0.0 + - - -0.043386 + - 0.037108 + - 0.0 + - - -1.215097 + - -0.020548 + - 0.0 + - - 2.179243 + - 0.466616 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index be4248f9fd..f846d1df46 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 197.83778799590903 + value: 197.837787995909 class: ThermoData xyz_dict: coords: @@ -120,6 +120,35 @@ calculated_data: - C - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 197.33414604162635 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 7.0e-06 + - 0.0 + - 0.510542 + - - -5.0e-06 + - 0.0 + - -0.592866 + - - 2.0e-05 + - 0.0 + - 1.619904 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -155,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 207.08880916461453 + value: 207.08880916461447 class: ThermoData xyz_dict: coords: @@ -184,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 199.78519931990982 + value: 199.78519931990976 class: ThermoData xyz_dict: coords: @@ -242,7 +271,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 203.92887745253438 + value: 203.92887745253432 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 83055427fe..54ecb80ef3 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -141,6 +141,40 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.02415265465152 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -8.0e-06 + - -7.4e-05 + - -0.068609 + - - -0.035605 + - -0.942727 + - 0.199045 + - - 0.834121 + - 0.440365 + - 0.199228 + - - -0.798548 + - 0.502028 + - 0.199216 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -283,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 143.87398373514245 + value: 143.8739837351424 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index b7b0210f0e..4fd96c48a6 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.264245211822829 + value: 7.264245211822828 class: ThermoData xyz_dict: coords: @@ -120,6 +120,35 @@ calculated_data: - F - O - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.581080752490746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086228 + - 0.0 + - 0.260858 + - - 0.0 + - 0.0 + - -0.58779 + - - -1.086228 + - 0.0 + - 0.260858 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -213,7 +242,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.2525472675762703 + value: 3.2525472675762694 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index e8d98b9d5c..4c7289736b 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -120,6 +120,35 @@ calculated_data: - O - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.956250871253225 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.059269 + - 0.0 + - 0.211267 + - - 0.0 + - 0.0 + - -0.422533 + - - -1.059269 + - 0.0 + - 0.211267 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -242,7 +271,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.35234341488115 + value: 45.35234341488113 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index 63dd26ca94..1cfe859c6c 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -141,6 +141,40 @@ calculated_data: - O - Cl - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.769110804116514 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.495927 + - -0.301192 + - -0.119229 + - - 0.504658 + - 0.639965 + - 0.026905 + - - -1.060437 + - -0.127162 + - -0.004621 + - - 1.68152 + - -0.57018 + - 0.795257 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 4837f0fed5..364c1206ef 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -162,6 +162,45 @@ calculated_data: - N - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.168639316418551 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.270643 + - -0.46091 + - -1.0e-06 + - - 0.525388 + - 0.719265 + - 0.0 + - - -0.811186 + - 0.540201 + - 0.0 + - - -1.152367 + - -0.591822 + - -1.0e-06 + - - 0.563999 + - -1.145081 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 1b190e0b8f..54245699a2 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -288,6 +288,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 78.56450353661516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.170931 + - -0.755835 + - 0.0 + - - 1.197372 + - 0.64694 + - 0.0 + - - 9.5e-05 + - 1.368255 + - 0.0 + - - -1.197283 + - 0.647106 + - 0.0 + - - -1.171037 + - -0.755673 + - 0.0 + - - -0.000109 + - -1.562151 + - 0.0 + - - 2.162696 + - -1.247744 + - 0.0 + - - 2.155537 + - 1.187251 + - 0.0 + - - 0.000171 + - 2.464681 + - 0.0 + - - -2.155373 + - 1.18755 + - 0.0 + - - -2.162871 + - -1.247443 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -501,7 +570,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.82365675748338 + value: 58.82365675748336 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 984bd5de18..066b246f8d 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.850584055627337 + value: -14.850584055627333 class: ThermoData xyz_dict: coords: @@ -330,6 +330,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.1415407752182793 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.853461 + - 0.029343 + - 0.0 + - - 1.126346 + - 1.217485 + - 0.0 + - - -0.267968 + - 1.1957 + - 1.0e-06 + - - -0.947684 + - -0.026562 + - 2.0e-06 + - - -0.221591 + - -1.222727 + - 1.0e-06 + - - 1.168843 + - -1.187922 + - 0.0 + - - -2.296936 + - -0.109505 + - 2.0e-06 + - - 2.944662 + - 0.049781 + - -1.0e-06 + - - 1.645418 + - 2.178664 + - 0.0 + - - -0.832581 + - 2.133116 + - 1.0e-06 + - - -0.768289 + - -2.167237 + - 1.0e-06 + - - 1.72661 + - -2.127251 + - 0.0 + - - -2.674531 + - 0.774741 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -415,7 +494,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.349765342357359 + value: -4.349765342357358 class: ThermoData xyz_dict: coords: @@ -573,7 +652,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.48505361310251 + value: -19.485053613102504 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index 17156a29b0..a42409a012 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.82270628030275 + value: -35.82270628030274 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.740734556845027 + value: -20.74073455684502 class: ThermoData xyz_dict: coords: @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.18281418266184 + value: -34.18281418266183 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 7fc198483a..df3656c374 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -310,6 +310,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.42638073881751 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.780756 + - 4.0e-06 + - 0.0 + - - 1.083595 + - 1.224942 + - 0.0 + - - -0.29261 + - 1.239695 + - 0.0 + - - -1.055093 + - -3.0e-06 + - 0.0 + - - -0.292604 + - -1.239698 + - 0.0 + - - 1.083601 + - -1.224937 + - 0.0 + - - -2.297533 + - -7.0e-06 + - 0.0 + - - 2.872898 + - 7.0e-06 + - 0.0 + - - 1.643707 + - 2.162686 + - 0.0 + - - -0.863311 + - 2.170626 + - 0.0 + - - -0.863299 + - -2.170632 + - 0.0 + - - 1.643718 + - -2.162678 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -390,7 +464,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.96553457619342 + value: 27.965534576193413 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 576b5fb121..6dbbd3298d 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -289,6 +289,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 99.00062350300291 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.225996 + - -0.772195 + - 0.0 + - - 1.212915 + - 0.629638 + - 0.0 + - - 4.0e-06 + - 1.321312 + - 0.0 + - - -1.212911 + - 0.629645 + - 0.0 + - - -1.226 + - -0.772187 + - 0.0 + - - -4.0e-06 + - -1.400138 + - 0.0 + - - 2.167746 + - -1.326583 + - 0.0 + - - 2.157347 + - 1.179766 + - 0.0 + - - 8.0e-06 + - 2.413309 + - 0.0 + - - -2.157339 + - 1.179779 + - 0.0 + - - -2.167753 + - -1.32657 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -433,7 +502,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 89.32137828896279 + value: 89.32137828896276 class: ThermoData xyz_dict: coords: @@ -571,7 +640,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 92.62836617018677 + value: 92.62836617018674 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 62f7ed3b85..954bf532bb 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.78235393759255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.260358 + - 0.262964 + - -1.9e-05 + - - 1.356966 + - 1.327466 + - -7.7e-05 + - - -0.012838 + - 1.087083 + - -6.2e-05 + - - -0.51403 + - -0.224545 + - 1.1e-05 + - - 0.406515 + - -1.282287 + - 7.0e-05 + - - 1.779495 + - -1.044344 + - 5.5e-05 + - - -1.958086 + - -0.532924 + - 2.8e-05 + - - -2.972156 + - 0.337097 + - -3.9e-05 + - - 3.335513 + - 0.454649 + - -3.0e-05 + - - 1.725077 + - 2.355889 + - -0.000134 + - - -0.701697 + - 1.934314 + - -0.000107 + - - 0.036287 + - -2.311047 + - 0.000128 + - - 2.476358 + - -1.885381 + - 0.000101 + - - -2.196374 + - -1.602549 + - 0.000104 + - - -4.006839 + - -0.011961 + - -1.7e-05 + - - -2.820757 + - 1.419737 + - -0.000117 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -587,7 +681,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.818623796307236 + value: 46.81862379630722 class: ThermoData xyz_dict: coords: @@ -775,7 +869,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.98305127138698 + value: 52.98305127138696 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index d1843e545b..d0e1c8120e 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -288,6 +288,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 287.93544298816136 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.274201 + - -0.820056 + - 0.0 + - - 1.214024 + - 0.607037 + - 0.0 + - - 0.000124 + - 1.293029 + - 0.0 + - - -1.213906 + - 0.607264 + - 0.0 + - - -1.27435 + - -0.819817 + - 0.0 + - - -0.000109 + - -1.189097 + - 0.0 + - - 2.195957 + - -1.403896 + - 0.0 + - - 2.177173 + - 1.126506 + - 0.0 + - - 0.000226 + - 2.383762 + - 0.0 + - - -2.176957 + - 1.126915 + - 0.0 + - - -2.196215 + - -1.403483 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 863fcb10dd..d35fcaf652 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -141,6 +141,40 @@ calculated_data: - O - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.93616800446047 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.497077 + - - 0.0 + - 0.0 + - 1.670112 + - - -1.449592 + - 0.0 + - -0.482463 + - - 1.449592 + - 0.0 + - -0.482463 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 0b04624176..6ce738ef23 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -414,6 +414,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.6432576928171616 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.373678 + - -0.060492 + - 0.298653 + - - 0.803709 + - 1.175589 + - -0.205851 + - - -0.656151 + - 1.288493 + - 0.226115 + - - -1.450293 + - 0.063845 + - -0.231813 + - - -0.766859 + - -1.225856 + - 0.226102 + - - 0.697226 + - -1.241663 + - -0.205864 + - - 2.368063 + - -0.104302 + - 0.099003 + - - 0.849668 + - 1.24226 + - -1.3183 + - - 1.383427 + - 2.023924 + - 0.190039 + - - -1.09785 + - 2.21312 + - -0.177975 + - - -0.691219 + - 1.359995 + - 1.326065 + - - -2.485242 + - 0.109428 + - 0.142023 + - - -1.513659 + - 0.066661 + - -1.335177 + - - -1.288134 + - -2.108053 + - -0.178019 + - - -0.808117 + - -1.294041 + - 1.326048 + - - 1.200132 + - -2.137688 + - 0.189967 + - - 0.737093 + - -1.312069 + - -1.318316 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 560aaab2c6..5f859a848a 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -1,6 +1,5 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 C u0 p0 c0 {2,D} {4,S} {5,S} 2 C u0 p0 c0 {1,D} {3,D} 3 C u0 p1 c0 {2,D} @@ -91,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 133.43721529248154 + value: 133.43721529248148 class: ThermoData xyz_dict: coords: @@ -163,6 +162,45 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 140.39871467600773 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.119928 + - -3.0e-06 + - -4.0e-06 + - - -0.205808 + - 0.0 + - -2.0e-06 + - - -1.494981 + - 3.0e-06 + - 2.0e-06 + - - 1.692771 + - 0.935717 + - -5.0e-06 + - - 1.692767 + - -0.935725 + - -5.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -286,7 +324,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 134.18929002856476 + value: 134.1892900285647 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index 5db33cfe81..69142cf290 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.818360887424944 + value: -56.81836088742494 class: ThermoData xyz_dict: coords: @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.77462628005094 + value: -59.774626280050924 class: ThermoData xyz_dict: coords: @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.524202648978466 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.970607 + - -0.041243 + - 0.032806 + - - 0.674918 + - 0.749302 + - -0.037988 + - - -0.562012 + - -0.138017 + - 0.043585 + - - -1.748274 + - 0.532014 + - -0.021136 + - - -0.504745 + - -1.343601 + - 0.157257 + - - 2.030833 + - -0.767138 + - -0.789792 + - - 2.030198 + - -0.609971 + - 0.970967 + - - 2.840102 + - 0.628881 + - -0.026834 + - - 0.618523 + - 1.330388 + - -0.974645 + - - 0.61958 + - 1.488805 + - 0.779511 + - - -2.605277 + - -0.002119 + - 0.029543 + - - -1.799122 + - 1.535281 + - -0.114544 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index efa0db3e90..189f1ca28b 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.292951982160684 + value: -23.292951982160677 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.291136885092516 + value: -23.29113688509251 class: ThermoData xyz_dict: coords: @@ -288,6 +288,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.509611367092248 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.272937 + - -0.259501 + - -6.7e-05 + - - 0.0 + - 0.581032 + - -2.7e-05 + - - -1.272937 + - -0.259501 + - 8.3e-05 + - - 1.31947 + - -0.910287 + - -0.88804 + - - 1.319571 + - -0.910217 + - 0.887952 + - - 2.175263 + - 0.370367 + - -0.000143 + - - 5.2e-05 + - 1.246367 + - 0.879825 + - - -5.2e-05 + - 1.246293 + - -0.879935 + - - -2.175263 + - 0.370367 + - 0.000108 + - - -1.319572 + - -0.910291 + - -0.887882 + - - -1.319469 + - -0.910214 + - 0.88811 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -501,7 +570,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.920251074300868 + value: -24.92025107430086 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 3c7ed90816..66ad606d5f 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -246,6 +246,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.383665591172614 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.23326 + - -0.161857 + - -6.0e-06 + - - -0.133739 + - 0.451036 + - -2.1e-05 + - - -1.282899 + - -0.223974 + - 1.7e-05 + - - 1.185652 + - -1.260693 + - 4.2e-05 + - - 1.808597 + - 0.158088 + - 0.883903 + - - 1.808581 + - 0.15801 + - -0.883955 + - - -0.169579 + - 1.547678 + - -6.7e-05 + - - -2.24717 + - 0.290304 + - 4.0e-06 + - - -1.302948 + - -1.31879 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -488,7 +547,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.669303265013648 + value: 8.669303265013644 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index 8c02d86c8b..739b75cbbf 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.914128406774786 + value: -43.91412840677477 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.41227291484048 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.432983 + - -0.502443 + - -3.0e-06 + - - 0.541799 + - 0.728346 + - -0.000231 + - - -0.932971 + - 0.418517 + - 0.000313 + - - -1.399271 + - -0.688739 + - 0.000868 + - - 1.24119 + - -1.125512 + - 0.885099 + - - 1.240679 + - -1.126212 + - -0.8845 + - - 2.494793 + - -0.218804 + - -0.000421 + - - 0.733032 + - 1.37597 + - -0.875248 + - - 0.733536 + - 1.376662 + - 0.874163 + - - -1.601863 + - 1.318592 + - 0.000164 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 89ce374b8e..bebe908cda 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -82,7 +82,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.57083370469451 + value: 25.570833704694504 class: ThermoData xyz_dict: coords: @@ -268,6 +268,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.08965793276782 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.225903 + - -0.239744 + - -0.030954 + - - -0.080586 + - 0.548424 + - 0.029368 + - - -1.302458 + - -0.299883 + - -0.025188 + - - 1.292926 + - -0.956293 + - 0.802849 + - - 2.099678 + - 0.425789 + - 0.028822 + - - 1.299692 + - -0.812041 + - -0.968407 + - - -0.091988 + - 1.157809 + - 0.957938 + - - -0.109131 + - 1.293739 + - -0.7866 + - - -2.283583 + - 0.144763 + - -0.208955 + - - -1.265091 + - -1.356667 + - 0.25483 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -530,7 +594,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.83660217836492 + value: 24.836602178364913 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index f613d01f54..561f806a55 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.206702441053523 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.505328 + - 0.098623 + - 0.147744 + - - -0.148137 + - -0.046867 + - -0.483415 + - - 1.045847 + - 0.606967 + - 0.060681 + - - 0.819891 + - -0.772622 + - 0.244535 + - - -1.411968 + - 0.332417 + - 1.21797 + - - -2.077603 + - -0.835995 + - 0.049555 + - - -2.077291 + - 0.901636 + - -0.341318 + - - -0.15287 + - -0.268477 + - -1.560561 + - - 0.954117 + - 1.229722 + - 0.960291 + - - 1.878303 + - 0.871775 + - -0.603359 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -401,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.807643806828292 + value: -20.807643806828285 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 6d86d0464c..bbb6573aee 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -204,13 +204,62 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.6217441340597 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.241043 + - -0.000107 + - 0.000123 + - - -0.218507 + - -3.7e-05 + - 5.6e-05 + - - -1.427015 + - -6.0e-06 + - -2.9e-05 + - - 1.632653 + - -0.100673 + - 1.023196 + - - 1.632749 + - 0.93615 + - -0.424307 + - - 1.632634 + - -0.83586 + - -0.598478 + - - -2.500732 + - 1.5e-05 + - -0.000102 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.896024275237494 + value: 51.89602427523748 class: ThermoData xyz_dict: coords: @@ -357,7 +406,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.823899035380855 + value: 46.82389903538084 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index 0c68ed2e6f..0fea1eb067 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -163,6 +163,45 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 138.0066851309272 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.276626 + - -0.026572 + - -0.038142 + - - 0.0 + - 1.0e-06 + - -0.038142 + - - -1.276626 + - 0.026575 + - -0.038142 + - - 2.350752 + - -0.050107 + - -0.03814 + - - -2.350752 + - 0.050105 + - -0.03814 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -325,7 +364,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 135.2033799757964 + value: 135.20337997579634 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index 7822024626..84da95819d 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.94433058998348 + value: 38.944330589983466 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.05420873572585 + value: 35.05420873572584 class: ThermoData xyz_dict: coords: @@ -288,6 +288,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.470213406711665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.139722 + - 0.72405 + - 0.0 + - - 0.000244 + - 1.412798 + - 0.0 + - - -1.139481 + - 0.724458 + - 0.0 + - - -1.197189 + - -0.669698 + - 0.0 + - - -0.000257 + - -1.381871 + - 0.0 + - - 1.196932 + - -0.670127 + - 0.0 + - - 2.064416 + - 1.311902 + - 0.0 + - - -2.063964 + - 1.312641 + - 0.0 + - - -2.16139 + - -1.181438 + - 0.0 + - - -0.000453 + - -2.474346 + - 0.0 + - - 2.160949 + - -1.182213 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 6cfa889641..511311338b 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.0356660580653254 + value: 3.0356660580653245 class: ThermoData xyz_dict: coords: @@ -351,6 +351,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.137781604231813 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001924 + - -1.164862 + - -0.339297 + - - -1.154544 + - -0.450495 + - 0.17165 + - - -0.776008 + - 1.021775 + - -0.05694 + - - 0.772774 + - 1.02428 + - -0.056914 + - - 1.156073 + - -0.446756 + - 0.171658 + - - 0.003512 + - -2.148758 + - -0.086455 + - - -2.073189 + - -0.744747 + - -0.358774 + - - -1.326408 + - -0.626803 + - 1.256806 + - - -1.161151 + - 1.369333 + - -1.025988 + - - -1.202322 + - 1.675273 + - 0.717375 + - - 1.196951 + - 1.679128 + - 0.717435 + - - 1.156836 + - 1.373104 + - -1.025936 + - - 1.328497 + - -0.622527 + - 1.256813 + - - 2.075664 + - -0.738041 + - -0.358764 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index dc5bd3286f..a85388fbc7 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -50.643615306651526 + value: -50.64361530665151 class: ThermoData xyz_dict: coords: @@ -351,6 +351,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.13599627277938 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.259067 + - -0.629879 + - 0.609724 + - - -1.614944 + - 0.206759 + - -0.484883 + - - -0.091439 + - 1.051211 + - 0.035525 + - - 1.075938 + - -0.289767 + - -0.128373 + - - 2.469092 + - 0.073003 + - 0.328587 + - - 0.769709 + - -1.377429 + - -0.540327 + - - -3.190121 + - -1.084711 + - 0.237526 + - - -2.503175 + - -0.019486 + - 1.491457 + - - -1.587053 + - -1.44215 + - 0.920052 + - - -1.351914 + - -0.413691 + - -1.353456 + - - -2.282222 + - 1.010653 + - -0.828519 + - - 2.679755 + - 1.144099 + - 0.208063 + - - 3.196321 + - -0.526482 + - -0.234288 + - - 2.562728 + - -0.180462 + - 1.39593 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -609,7 +693,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -54.064870085334825 + value: -54.06487008533481 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index 35eba10884..1e1db3c977 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.189076533406556 + value: -60.18907653340654 class: ThermoData xyz_dict: coords: @@ -414,6 +414,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.80584882881104 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.591487 + - -1.309358 + - 0.727099 + - - 1.316474 + - -0.161886 + - -0.237358 + - - 2.521848 + - 0.752118 + - -0.433526 + - - -0.100697 + - 0.858492 + - 0.323748 + - - -1.463674 + - -0.164724 + - -0.201664 + - - -1.318525 + - -1.202014 + - -0.793932 + - - -2.811769 + - 0.387419 + - 0.199164 + - - 0.714502 + - -1.964865 + - 0.8159 + - - 2.431623 + - -1.917346 + - 0.354877 + - - 1.856627 + - -0.93261 + - 1.727054 + - - 0.995941 + - -0.57587 + - -1.205128 + - - 2.832822 + - 1.217516 + - 0.515194 + - - 3.372458 + - 0.16405 + - -0.810861 + - - 2.310349 + - 1.552656 + - -1.156888 + - - -3.076705 + - -0.022126 + - 1.186231 + - - -2.807214 + - 1.483364 + - 0.26978 + - - -3.563767 + - 0.053014 + - -0.527311 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -618,7 +717,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.44047259423924 + value: -58.440472594239225 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index 5d0b31b518..72bbdbc58b 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -189.1518879828395 + value: -189.15188798283944 class: ThermoData xyz_dict: coords: @@ -351,6 +351,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -180.28326878705317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.669802 + - -0.208276 + - 0.472632 + - - -1.523564 + - -0.082101 + - -0.204686 + - - -1.220917 + - -0.806712 + - -1.115498 + - - -0.697408 + - 1.079342 + - 0.29369 + - - 0.696753 + - 1.077145 + - -0.302566 + - - 1.52325 + - -0.079998 + - 0.205158 + - - 1.22096 + - -0.797126 + - 1.121992 + - - 2.669361 + - -0.211521 + - -0.471354 + - - -3.140889 + - -0.963058 + - 0.090955 + - - -1.235368 + - 2.004595 + - 0.033139 + - - -0.664138 + - 1.030382 + - 1.391485 + - - 1.234433 + - 2.004619 + - -0.049437 + - - 0.663519 + - 1.019374 + - -1.39993 + - - 3.140688 + - -0.963035 + - -0.083573 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index c429b85e62..e9ebda8aa5 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.09277968437211 + value: 54.0927796843721 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.459160754526685 + value: 51.45916075452667 class: ThermoData xyz_dict: coords: @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.99818701942845 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.977388 + - -0.197648 + - 8.5e-05 + - - 1.880483 + - 0.163688 + - 8.5e-05 + - - 0.483715 + - 0.598739 + - 8.5e-05 + - - -0.483713 + - -0.598734 + - 8.5e-05 + - - -1.880481 + - -0.163683 + - 8.5e-05 + - - -2.977385 + - 0.197653 + - 8.5e-05 + - - 0.31267 + - 1.230293 + - -0.884641 + - - 0.31267 + - 1.230293 + - 0.88481 + - - -0.312668 + - -1.230288 + - 0.88481 + - - -0.312668 + - -1.230288 + - -0.884641 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -337,7 +401,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.86455758280313 + value: 61.864557582803116 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 36a9181c17..b9e09954a1 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.814584737437706 + value: 33.81458473743769 class: ThermoData xyz_dict: coords: @@ -100,13 +100,37 @@ calculated_data: symbols: - S - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.30756594237779 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.084007 + - - 0.0 + - 0.0 + - -1.268378 + isotopes: + - 32 + - 1 + symbols: + - S + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.304096768692666 + value: 32.30409676869265 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index 59916a8370..f9861d8609 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -204,6 +204,55 @@ calculated_data: - F - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -280.7196025036266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.550985 + - -1.240532 + - 0.81028 + - - -1.4525 + - 0.623137 + - -0.033798 + - - 0.292805 + - 0.756173 + - 1.356955 + - - 1.4525 + - -0.623137 + - 0.033798 + - - -0.292805 + - -0.756173 + - -1.356955 + - - 0.550985 + - 1.240532 + - -0.81028 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index b1c7f4e6f8..3c16030ac6 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -120,6 +120,35 @@ calculated_data: - O - S - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.207573954445806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.246176 + - 0.0 + - 0.367544 + - - 0.0 + - 0.0 + - -0.373285 + - - -1.246176 + - 0.0 + - 0.367544 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -155,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.458996544133186 + value: -60.45899654413317 class: ThermoData xyz_dict: coords: @@ -242,7 +271,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.88059586596379 + value: -61.88059586596378 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 483ee10eaf..22528534c5 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -100,6 +100,30 @@ calculated_data: symbols: - S - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.922516542004807 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.502688 + - - 0.0 + - 0.0 + - -0.995885 + isotopes: + - 32 + - 16 + symbols: + - S + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index 417a78ab86..acceef841b 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -94.72814600029254 + value: -94.72814600029251 class: ThermoData xyz_dict: coords: @@ -141,13 +141,47 @@ calculated_data: - O - O - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.71157177860393 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.9e-05 + - - 0.0 + - 0.0 + - -1.43784 + - - -1.245121 + - 0.0 + - 0.718901 + - - 1.245121 + - 0.0 + - 0.718901 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -84.61306560721897 + value: -84.61306560721894 class: ThermoData xyz_dict: coords: @@ -181,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -81.52206473120852 + value: -81.52206473120849 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index 1eaa98a220..3718ec78e1 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -173.60904819300902 + value: -173.60904819300896 class: ThermoData xyz_dict: coords: @@ -204,13 +204,62 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -160.53918548011433 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.048377 + - -0.665483 + - 0.844641 + - - -1.0e-06 + - 7.0e-06 + - -0.171421 + - - -0.64464 + - 1.094119 + - -0.83809 + - - 1.048388 + - 0.66541 + - 0.844686 + - - 0.644631 + - -1.094048 + - -0.838192 + - - -1.695133 + - 0.0044 + - 1.112032 + - - 1.695147 + - -0.004497 + - 1.112012 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -160.58494246585497 + value: -160.5849424658549 class: ThermoData xyz_dict: coords: @@ -406,7 +455,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -160.9764806716377 + value: -160.97648067163763 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index f30353f8fa..15dc66820e 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -162,6 +162,45 @@ calculated_data: - Cl - Cl - O + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.46900180949332 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-06 + - -1.192631 + - -1.262587 + - - -1.0e-06 + - -0.51551 + - -1.0e-06 + - - -1.571295 + - 0.813597 + - 1.0e-06 + - - 1.571297 + - 0.813594 + - 3.0e-06 + - - -3.0e-06 + - -1.192636 + - 1.262582 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index cdf7ab492f..2239016abf 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.524688225899368 + value: -23.52468822589936 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - Cl - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.9026854406106 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.8e-05 + - 8.8e-05 + - 8.8e-05 + - - 0.615866 + - -1.205291 + - 1.150918 + - - -1.372294 + - 0.864609 + - 0.725381 + - - 1.289266 + - 1.158179 + - -0.391465 + - - -0.532849 + - -0.817273 + - -1.484789 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index 9320e67f57..bb58a11ec2 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -158.9205434860638 + value: -158.92054348606374 class: ThermoData xyz_dict: coords: @@ -183,6 +183,50 @@ calculated_data: - F - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -152.12291266991173 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.663976 + - 3.0e-06 + - 0.0 + - - -0.663954 + - 1.4e-05 + - 0.0 + - - -1.381014 + - -1.095571 + - 0.0 + - - -1.380996 + - 1.095611 + - 0.0 + - - 1.381018 + - -1.095593 + - 0.0 + - - 1.381036 + - 1.095589 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index b550996a6f..0512e8d80b 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -223.74319939160463 + value: -223.74319939160458 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -224.22792032852936 + value: -224.2279203285293 class: ThermoData xyz_dict: coords: @@ -162,13 +162,52 @@ calculated_data: - F - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -219.6290990833285 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 6.0e-06 + - -4.0e-06 + - 7.0e-06 + - - -0.1627 + - 0.272881 + - -1.277082 + - - -0.923284 + - 0.62134 + - 0.702429 + - - -0.105319 + - -1.298255 + - 0.188037 + - - 1.191307 + - 0.404037 + - 0.386619 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -219.88576261978244 + value: -219.88576261978238 class: ThermoData xyz_dict: coords: @@ -285,7 +324,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -228.22265326933038 + value: -228.22265326933032 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 8c4e8d8df9..c91dd3e14c 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.408830934325064 + value: -14.40883093432506 class: ThermoData xyz_dict: coords: @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.453262332216625 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.266881 + - -0.12557 + - 0.220993 + - - -0.879953 + - -0.2234 + - -0.396121 + - - -0.032848 + - -1.380992 + - 0.135933 + - - 1.423908 + - -1.057909 + - -0.178614 + - - 1.659431 + - 0.376972 + - 0.293129 + - - 0.118915 + - 1.298693 + - -0.07664 + - - -2.843081 + - -1.040357 + - 0.008465 + - - -2.199605 + - 0.000856 + - 1.31226 + - - -2.830712 + - 0.726665 + - -0.185971 + - - -0.976758 + - -0.322422 + - -1.489752 + - - -0.170812 + - -1.460298 + - 1.228255 + - - -0.355852 + - -2.336627 + - -0.306778 + - - 2.122158 + - -1.757189 + - 0.306623 + - - 1.591919 + - -1.124635 + - -1.265918 + - - 2.504904 + - 0.856218 + - -0.219903 + - - 1.852435 + - 0.411183 + - 1.376197 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -587,7 +681,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.69943468196259 + value: -12.699434681962586 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index 639e750fd3..71b5bd4abb 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.02686739283021 + value: -48.0268673928302 class: ThermoData xyz_dict: coords: @@ -305,7 +305,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.620822714961584 + value: -51.62082271496158 class: ThermoData xyz_dict: coords: @@ -393,13 +393,107 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.295826464293654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.172563 + - -0.769453 + - 0.200167 + - - 1.250921 + - 0.694973 + - -0.221564 + - - -0.003345 + - 1.443683 + - 0.232568 + - - -1.25417 + - 0.689154 + - -0.221483 + - - -1.168987 + - -0.774924 + - 0.2002 + - - 0.003222 + - -1.388144 + - -0.272498 + - - 2.01905 + - -1.345095 + - -0.201182 + - - 1.21713 + - -0.838402 + - 1.308646 + - - 2.161528 + - 1.155139 + - 0.19401 + - - 1.333678 + - 0.741534 + - -1.320509 + - - -0.00576 + - 2.475818 + - -0.150636 + - - -0.003477 + - 1.51644 + - 1.335293 + - - -2.166874 + - 1.14508 + - 0.194165 + - - -1.337216 + - 0.735361 + - -1.320422 + - - -2.01279 + - -1.354483 + - -0.201163 + - - -1.21322 + - -0.844118 + - 1.308676 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.30109985962734 + value: -42.30109985962733 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index 8062c10802..61550e1529 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -393,13 +393,107 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.198585682010415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.712102 + - 2.7e-05 + - -0.161377 + - - 0.980022 + - 1.278385 + - 0.253648 + - - -0.426365 + - 1.371221 + - -0.331775 + - - -1.502357 + - -2.1e-05 + - 0.191112 + - - -0.426325 + - -1.371229 + - -0.331783 + - - 0.980059 + - -1.278356 + - 0.253639 + - - 2.725282 + - 4.0e-05 + - 0.270246 + - - 1.843499 + - 3.2e-05 + - -1.258856 + - - 0.913385 + - 1.326524 + - 1.353546 + - - 1.56064 + - 2.157816 + - -0.071519 + - - -0.385524 + - 1.396651 + - -1.434131 + - - -0.93353 + - 2.290036 + - -0.002767 + - - -0.933463 + - -2.29006 + - -0.002781 + - - -0.385483 + - -1.39665 + - -1.43414 + - - 0.913424 + - -1.326503 + - 1.353538 + - - 1.560703 + - -2.157767 + - -0.071532 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.8918869763263757 + value: -3.891886976326375 class: ThermoData xyz_dict: coords: @@ -681,7 +775,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.086020631474081 + value: -15.086020631474078 class: ThermoData xyz_dict: coords: @@ -775,7 +869,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.201159728079837 + value: -9.201159728079833 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index bb8a95869d..48c2cfb34e 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.149719701544727 + value: -14.149719701544724 class: ThermoData xyz_dict: coords: @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.2140692138698626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.472889 + - 0.195907 + - 0.047437 + - - -1.014035 + - 0.007304 + - -0.351643 + - - -0.119027 + - 1.169595 + - 0.090662 + - - 1.610151 + - 0.570379 + - 0.023813 + - - 1.118331 + - -1.194539 + - -0.107431 + - - -0.367629 + - -1.251195 + - 0.233382 + - - -2.576418 + - 0.253296 + - 1.143185 + - - -2.888011 + - 1.12146 + - -0.379331 + - - -3.091538 + - -0.642952 + - -0.305656 + - - -0.952145 + - -0.064162 + - -1.45238 + - - -0.227601 + - 2.048654 + - -0.560829 + - - -0.363771 + - 1.47501 + - 1.121047 + - - 1.304739 + - -1.546859 + - -1.133277 + - - 1.732319 + - -1.795465 + - 0.577627 + - - -0.503279 + - -1.251592 + - 1.328778 + - - -0.833109 + - -2.170321 + - -0.156487 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -493,7 +587,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.8950757250166004 + value: 0.8950757250166002 class: ThermoData xyz_dict: coords: @@ -587,7 +681,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.47447340214804 + value: -12.474473402148037 class: ThermoData xyz_dict: coords: @@ -775,7 +869,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.592305531292398 + value: -8.592305531292395 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index 2fb5cbbcd7..726ca1873a 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -257,7 +257,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.26742279678904 + value: -42.267422796789035 class: ThermoData xyz_dict: coords: @@ -330,6 +330,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.4961774645203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.003278 + - -1.235849 + - -0.005268 + - - -1.15693 + - -0.430761 + - 0.129429 + - - -0.727165 + - 0.991746 + - -0.227824 + - - 0.73111 + - 0.987099 + - 0.229337 + - - 1.154191 + - -0.435498 + - -0.135475 + - - -1.530965 + - -0.479094 + - 1.170315 + - - -1.951261 + - -0.818286 + - -0.528388 + - - -1.341877 + - 1.76142 + - 0.2596 + - - -0.78541 + - 1.149997 + - -1.316688 + - - 1.349467 + - 1.756435 + - -0.253992 + - - 0.790092 + - 1.139281 + - 1.319027 + - - 1.946572 + - -0.830304 + - 0.520364 + - - 1.528151 + - -0.480051 + - -1.176554 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -494,7 +573,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.36807264257314 + value: -41.368072642573125 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index e1d6419f24..4246c3b6cd 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.141279846914432 + value: -6.14127984691443 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.217511992980164 + value: -7.217511992980162 class: ThermoData xyz_dict: coords: @@ -330,13 +330,92 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.9877054896208185 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.274975 + - -0.713055 + - 0.273608 + - - 1.275012 + - 0.713049 + - -0.273574 + - - -0.060058 + - 1.334129 + - 0.134236 + - - -1.314321 + - 1.6e-05 + - -0.000104 + - - -0.060065 + - -1.334115 + - -0.134328 + - - 1.353195 + - -0.687712 + - 1.372963 + - - 2.122441 + - -1.305284 + - -0.10462 + - - 2.122451 + - 1.305266 + - 0.104734 + - - 1.353335 + - 0.687705 + - -1.372922 + - - -0.027891 + - 1.698349 + - 1.172459 + - - -0.350719 + - 2.172487 + - -0.514009 + - - -0.350799 + - -2.17247 + - 0.513888 + - - -0.027805 + - -1.698334 + - -1.172549 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.2984655523529265 + value: 1.298465552352926 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index 01c558f9a1..99440a89a8 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -141,7 +141,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.411643010162928 + value: 15.411643010162924 class: ThermoData xyz_dict: coords: @@ -477,6 +477,120 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.492118111464197 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.412268 + - -0.211442 + - 0.36222 + - - 1.15695 + - 0.430807 + - 0.033373 + - - 1.291198 + - 1.659807 + - -0.730182 + - - 9.0e-06 + - -0.308641 + - -8.3e-05 + - - 2.0e-05 + - -1.979245 + - -0.000222 + - - -1.156942 + - 0.430796 + - -0.033417 + - - -2.412253 + - -0.211417 + - -0.362361 + - - -1.291202 + - 1.659675 + - 0.730331 + - - 3.123967 + - 0.558305 + - 0.696894 + - - 2.840685 + - -0.747122 + - -0.503569 + - - 2.263476 + - -0.942449 + - 1.165378 + - - 2.100895 + - 1.547192 + - -1.470692 + - - 1.531999 + - 2.525801 + - -0.090608 + - - 0.365957 + - 1.872722 + - -1.277448 + - - -2.840652 + - -0.747252 + - 0.503341 + - - -3.123967 + - 0.558376 + - -0.696895 + - - -2.26346 + - -0.942283 + - -1.165646 + - - -0.365962 + - 1.872513 + - 1.277629 + - - -2.100897 + - 1.546936 + - 1.470824 + - - -1.532013 + - 2.525767 + - 0.090894 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -597,7 +711,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.36764465588193 + value: 16.36764465588192 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index f7bc8f1f8e..4cb753dccc 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -267,6 +267,70 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.522246130633857 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.100775 + - -0.008511 + - 0.0 + - - -0.333912 + - 0.123828 + - -1.146065 + - - -1.32561 + - -0.142098 + - 0.0 + - - -0.333912 + - 0.123828 + - 1.146065 + - - -0.413874 + - 1.134262 + - -1.573933 + - - -0.328043 + - -0.610282 + - -1.963598 + - - -1.6489 + - -1.192912 + - 0.0 + - - -2.225457 + - 0.491776 + - 0.0 + - - -0.413874 + - 1.134262 + - 1.573933 + - - -0.328043 + - -0.610282 + - 1.963598 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 91de228515..e044d9ddea 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -204,6 +204,55 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.325888058540432 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.795521 + - -0.739913 + - -4.5e-05 + - - 0.795735 + - 0.739732 + - -2.2e-05 + - - -0.860872 + - 0.00015 + - 0.00013 + - - 1.082952 + - -1.258266 + - 0.91977 + - - 1.082771 + - -1.258238 + - -0.919931 + - - 1.083134 + - 1.258002 + - -0.919893 + - - 1.083315 + - 1.257974 + - 0.919808 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -259,7 +308,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.98605229637548 + value: 25.986052296375473 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index c51bbc8b02..15664a24a4 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.623946215976851 + value: 6.623946215976849 class: ThermoData xyz_dict: coords: @@ -246,6 +246,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.273260538704227 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.235022 + - -1.103141 + - -0.002078 + - - 0.277004 + - 0.06244 + - -0.00225 + - - -1.361418 + - -0.119538 + - -0.06691 + - - 0.867804 + - 1.271674 + - 0.022036 + - - 2.057002 + - -0.94808 + - 0.714979 + - - 1.676125 + - -1.213898 + - -1.005917 + - - 0.703627 + - -2.027278 + - 0.24627 + - - 0.286248 + - 2.099696 + - -0.004258 + - - 1.872453 + - 1.378066 + - 0.061924 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index 777a5ead66..c61abd81d0 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.46840598452073 + value: 29.46840598452072 class: ThermoData xyz_dict: coords: @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.59832965514997 + value: 28.598329655149964 class: ThermoData xyz_dict: coords: @@ -246,6 +246,65 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.940751087708755 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.195186 + - 1.0e-06 + - 0.0 + - - -0.000472 + - 1.235933 + - 0.0 + - - -1.265088 + - 0.713801 + - 0.0 + - - -1.265087 + - -0.713803 + - 0.0 + - - -0.00047 + - -1.235933 + - 0.0 + - - 0.291815 + - 2.284805 + - 0.0 + - - -2.166979 + - 1.326364 + - 0.0 + - - -2.166976 + - -1.326368 + - 0.0 + - - 0.291819 + - -2.284804 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -370,7 +429,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.838955799318555 + value: 32.83895579931854 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 233f85af99..c81871d450 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -225,6 +225,60 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.49252012304478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.039716 + - -1.14682 + - 0.031264 + - - -0.312836 + - 0.0 + - -3.0e-06 + - - -1.039734 + - 1.146809 + - -0.031276 + - - 1.352539 + - 1.4e-05 + - 4.0e-06 + - - -2.019297 + - -1.158586 + - -0.221166 + - - -0.520622 + - -2.009356 + - -0.055972 + - - -2.019317 + - 1.158559 + - 0.221147 + - - -0.520655 + - 2.009353 + - 0.055965 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index 8b53f9c2c6..68e66242fc 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -372,6 +372,95 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.23494300424207 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.903012 + - 0.00593 + - 0.013752 + - - 1.19695 + - 1.205998 + - -0.059773 + - - -0.196653 + - 1.198988 + - -0.076143 + - - -0.913353 + - -0.002517 + - -0.017893 + - - -0.191165 + - -1.199558 + - 0.052456 + - - 1.202879 + - -1.198138 + - 0.069096 + - - -2.420316 + - -0.003399 + - -0.002213 + - - 2.995125 + - 0.009162 + - 0.024159 + - - 1.735096 + - 2.155546 + - -0.108012 + - - -0.740768 + - 2.145664 + - -0.137586 + - - -0.730638 + - -2.149964 + - 0.092775 + - - 1.745406 + - -2.144899 + - 0.122539 + - - -2.829236 + - 0.830955 + - -0.590271 + - - -2.826912 + - -0.940259 + - -0.409225 + - - -2.801084 + - 0.101991 + - 1.02681 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -734,7 +823,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.26399558121314 + value: 25.263995581213134 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 527af4edaf..091a23bca9 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -142,6 +142,40 @@ calculated_data: - Cl - Cl - Cl + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.010621567039674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -5.3e-05 + - 9.8e-05 + - -0.262443 + - - 0.084964 + - -1.690457 + - 0.035574 + - - -1.506544 + - 0.771855 + - 0.035695 + - - 1.421581 + - 0.918875 + - 0.035689 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index 7fe7aceb32..150b45becd 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.79845880320127 + value: -111.79845880320124 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -113.81207223732864 + value: -113.81207223732861 class: ThermoData xyz_dict: coords: @@ -142,6 +142,40 @@ calculated_data: - F - F - F + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.36156013627225 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 8.0e-06 + - 8.0e-06 + - 0.322141 + - - 1.092519 + - -0.609951 + - -0.071111 + - - -0.018055 + - 1.251151 + - -0.071085 + - - -1.074459 + - -0.641216 + - -0.07109 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -182,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.71662165239067 + value: -111.71662165239064 class: ThermoData xyz_dict: coords: @@ -284,7 +318,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -116.08577781602948 + value: -116.08577781602945 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index 2a2834fa15..eb3189c6ba 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -330,6 +330,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.3252471613624517 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.736968 + - 1.171989 + - -0.06574 + - - -1.0e-06 + - 7.0e-05 + - 0.339684 + - - -1.383373 + - 0.05223 + - -0.065837 + - - 0.646573 + - -1.224145 + - -0.065426 + - - 0.257242 + - 2.079439 + - 0.332209 + - - 1.762591 + - 1.132824 + - 0.332418 + - - 0.807915 + - 1.284551 + - -1.17296 + - - -1.929358 + - -0.816893 + - 0.332275 + - - -1.516284 + - 0.057141 + - -1.173068 + - - -1.86229 + - 0.960096 + - 0.332131 + - - 0.708995 + - -1.341952 + - -1.172614 + - - 0.099723 + - -2.092758 + - 0.33261 + - - 1.672173 + - -1.262368 + - 0.33289 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -573,7 +652,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.2842152420779955 + value: -7.284215242077994 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index 98ea1b22ea..a91602066f 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.745402639741924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.956075 + - -0.816511 + - -0.382615 + - - -0.736827 + - 0.024808 + - -0.668503 + - - 0.586936 + - -0.207837 + - -0.031707 + - - -0.253048 + - 1.339724 + - 0.507837 + - - 0.742524 + - -1.294211 + - 1.012565 + - - 1.817429 + - -0.013326 + - -0.895119 + - - -2.867309 + - -0.282126 + - -0.687254 + - - -2.050562 + - -1.056605 + - 0.684185 + - - -1.910474 + - -1.758979 + - -0.95267 + - - -0.679253 + - 0.361422 + - -1.711397 + - - 1.629814 + - -1.098859 + - 1.632645 + - - 0.88279 + - -2.271981 + - 0.521543 + - - -0.124954 + - -1.357905 + - 1.680402 + - - 1.667492 + - 0.78994 + - -1.629504 + - - 2.689618 + - 0.247046 + - -0.27706 + - - 2.050936 + - -0.946472 + - -1.434965 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 7ea7dca661..ae6caf8b0a 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -162,13 +162,52 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.072932674772403 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.121325 + - -0.237476 + - 0.11644 + - - 1.0e-06 + - 0.585173 + - 1.0e-05 + - - -1.121319 + - -0.237477 + - -0.116446 + - - 1.309299 + - -0.468785 + - -0.80647 + - - -1.309291 + - -0.468816 + - 0.806457 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.350833981385623 + value: -17.350833981385616 class: ThermoData xyz_dict: coords: @@ -285,7 +324,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.32955488967217 + value: -20.329554889672163 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index 50d7df8ec4..1f5c4a6527 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.114827361667304 + value: 10.1148273616673 class: ThermoData xyz_dict: coords: @@ -142,6 +142,40 @@ calculated_data: - O - O - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.011730610784658 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.137016 + - -0.10964 + - -3.0e-06 + - - -0.158324 + - 0.533338 + - 2.0e-06 + - - -1.088321 + - -0.293043 + - -1.0e-06 + - - 0.864515 + - -1.045773 + - -7.0e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index 6c554a446b..37c821deef 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -1,11 +1,11 @@ RMG_version: 3.0.0 adjacency_list: | - 1 C u0 p1 c-1 {2,S} {3,S} {4,S} - 2 H u0 p0 c0 {1,S} - 3 H u0 p0 c0 {1,S} - 4 C u0 p0 c0 {1,S} {5,D} {6,S} - 5 O u0 p2 c0 {4,D} - 6 H u0 p0 c0 {4,S} + 1 O u0 p2 c0 {3,D} + 2 C u0 p1 c-1 {3,S} {4,S} {5,S} + 3 C u0 p0 c0 {1,D} {2,S} {6,S} + 4 H u0 p0 c0 {2,S} + 5 H u0 p0 c0 {2,S} + 6 H u0 p0 c0 {3,S} calculated_data: ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) : class: CalculatedDataEntry @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.63534002445669 + value: -36.635340024456674 class: ThermoData xyz_dict: coords: @@ -183,6 +183,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.533588024385292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.176669 + - -0.170142 + - 0.0 + - - -0.111036 + - 0.341248 + - 0.0 + - - -1.227325 + - -0.226935 + - 0.0 + - - 2.041443 + - 0.50423 + - 0.0 + - - 1.352703 + - -1.254278 + - 0.0 + - - -0.101714 + - 1.489006 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -432,5 +476,5 @@ reference_data: units: kJ/mol value: -160.63 class: ThermoData -smiles: '[CH2-]C=O' +smiles: '[C-]C=O' symmetry_number: 1.0 diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index 466b2979bd..3f115b4f2b 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -184,6 +184,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.531521738947605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.16552 + - -0.171247 + - 0.0 + - - -0.14391 + - 0.403742 + - 0.0 + - - -1.169832 + - -0.265954 + - 0.0 + - - 2.06103 + - 0.454525 + - 0.0 + - - 1.265866 + - -1.25973 + - 0.0 + - - -0.19601 + - 1.518315 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -322,7 +366,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.059771275992197 + value: 4.059771275992195 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index 23093d78ee..5e79f86325 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -1,10 +1,10 @@ RMG_version: 3.0.0 adjacency_list: | - 1 C u0 p0 c0 {2,D} {4,S} {5,S} - 2 C u0 p1 c-1 {1,D} {3,S} - 3 H u0 p0 c0 {2,S} + 1 C u0 p0 c0 {2,D} {3,S} {4,S} + 2 C u0 p1 c-1 {1,D} {5,S} + 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} - 5 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} calculated_data: ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',))) : class: CalculatedDataEntry @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.46900602239752 + value: 56.46900602239751 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.73824284012267 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.564497 + - -0.027145 + - 0.0 + - - -0.771734 + - 0.212471 + - 0.0 + - - 1.308602 + - 0.802705 + - 0.0 + - - 1.081471 + - -1.02211 + - 0.0 + - - -1.267849 + - -0.80971 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -285,7 +324,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.679295710177655 + value: 57.67929571017764 class: ThermoData xyz_dict: coords: @@ -386,5 +425,5 @@ reference_data: units: kJ/mol value: 232.59 class: ThermoData -smiles: C=[CH-] +smiles: '[C-]=C' symmetry_number: 2.0 diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index e2457f1206..48763f8462 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -7,13 +7,57 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.5069892275426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.095247 + - -0.317297 + - 0.0 + - - 1.067239 + - 0.522352 + - 0.0 + - - -0.733107 + - -0.035537 + - 0.0 + - - 1.966056 + - -1.401841 + - 0.0 + - - 3.112844 + - 0.081219 + - 0.0 + - - 1.176485 + - 1.608722 + - 0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.67291807545492 + value: 21.672918075454913 class: ThermoData xyz_dict: coords: @@ -57,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.2343429772231 + value: 22.234342977223093 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index f6886e4d0c..70e9339fca 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -183,6 +183,50 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.468967844474463 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6471 + - -0.278868 + - 0.000108 + - - 0.572939 + - 0.501389 + - 8.3e-05 + - - -1.052394 + - -0.107642 + - -0.00024 + - - 1.571516 + - -1.368159 + - -7.4e-05 + - - 2.640275 + - 0.17489 + - 0.000316 + - - 0.620602 + - 1.592566 + - 0.000261 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index 1a51ef21a0..0cb9f97ec8 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.51980449282147 + value: 1.5198044928214696 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.0301596812084612 + value: -1.0301596812084608 class: ThermoData xyz_dict: coords: @@ -288,6 +288,75 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.532306253234221 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.157593 + - 0.208844 + - 0.204828 + - - -0.932089 + - 0.207526 + - -0.310245 + - - -0.036633 + - -0.778756 + - -0.036418 + - - 1.283363 + - -0.480418 + - 0.010149 + - - 1.833927 + - 0.727362 + - 0.143188 + - - -2.871282 + - 0.975182 + - -0.097535 + - - -2.470371 + - -0.557263 + - 0.916834 + - - -0.580025 + - 0.963468 + - -1.023246 + - - 1.881249 + - -1.392195 + - -0.060983 + - - 2.920581 + - 0.812538 + - 0.156512 + - - 1.246291 + - 1.639667 + - 0.260962 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -363,7 +432,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.196676761468528 + value: 7.1966767614685265 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index 2826d96525..70dd165c35 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.820110817595754 + value: -33.82011081759574 class: ThermoData xyz_dict: coords: @@ -183,13 +183,57 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.902284583958217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.174829 + - -0.20164 + - 0.0 + - - 0.008993 + - 0.427804 + - 0.0 + - - -1.155461 + - -0.215872 + - 0.0 + - - 1.22836 + - -1.291916 + - 0.0 + - - 2.097962 + - 0.377772 + - 0.0 + - - -0.117403 + - 1.514632 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.918970628405482 + value: -28.918970628405475 class: ThermoData xyz_dict: coords: @@ -233,7 +277,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.48502894931604 + value: -30.485028949316032 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index 0ab55b9c76..0b535591ad 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 72.13049058458631 + value: 72.13049058458628 class: ThermoData xyz_dict: coords: @@ -163,6 +163,45 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.70597382500551 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.587256 + - -0.028431 + - 0.0 + - - -0.711077 + - 0.152694 + - 0.0 + - - 1.292093 + - 0.81223 + - 0.0 + - - 1.031048 + - -1.03625 + - 0.0 + - - -1.609859 + - -0.465549 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -325,7 +364,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 74.18828581684606 + value: 74.18828581684603 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 686fa86e88..b51f6dc3f7 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -1,6 +1,5 @@ RMG_version: 3.0.0 adjacency_list: | - multiplicity 1 1 C u0 p0 c0 {2,D} {3,S} {4,S} 2 C u0 p1 c0 {1,D} 3 H u0 p0 c0 {1,S} @@ -46,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 99.0598011744351 + value: 99.05980117443507 class: ThermoData xyz_dict: coords: @@ -80,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 98.61817404981505 + value: 98.61817404981502 class: ThermoData xyz_dict: coords: @@ -114,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 98.64736968860524 + value: 98.64736968860521 class: ThermoData xyz_dict: coords: @@ -142,6 +141,40 @@ calculated_data: - C - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 102.66580779475727 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.826523 + - -7.0e-06 + - 0.0 + - - -0.473008 + - 3.0e-06 + - 0.0 + - - -1.024617 + - 0.948459 + - 0.0 + - - -1.024637 + - -0.948441 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -182,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 103.63625890622266 + value: 103.63625890622264 class: ThermoData xyz_dict: coords: @@ -284,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 103.80852839423224 + value: 103.80852839423221 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 8118acfeab..7e00afa929 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.716811453012184 + value: -56.71681145301217 class: ThermoData xyz_dict: coords: @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.65181799089466 + value: -56.65181799089465 class: ThermoData xyz_dict: coords: @@ -120,6 +120,35 @@ calculated_data: - O - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.849410077962986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.123603 + - - -0.754929 + - 0.0 + - -0.471927 + - - 0.754929 + - 0.0 + - -0.471927 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -300,7 +329,7 @@ reference_data: uncertainty: 0.1 uncertainty_type: +|- units: kJ/mol - value: 917.8 + value: 917.8000000000001 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index d5d3bf7a19..dc25b09eb2 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -183,6 +183,50 @@ calculated_data: - Cl - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.220407638179395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.666003 + - 0.0 + - 0.958879 + - - -1.646759 + - 0.0 + - -0.455867 + - - 0.666003 + - 0.0 + - 0.958879 + - - 1.646759 + - 0.0 + - -0.455867 + - - -1.218458 + - 0.0 + - 1.900037 + - - 1.218458 + - 0.0 + - 1.900037 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -321,7 +365,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.7134769967904534 + value: 0.7134769967904532 class: ThermoData xyz_dict: coords: @@ -365,7 +409,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.514074559541124 + value: 4.514074559541122 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 746e8a93f2..ba5856793f 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.797237944047005 + value: 3.797237944047004 class: ThermoData xyz_dict: coords: @@ -393,6 +393,100 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.398706523484035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.666071 + - -1.303705 + - -0.053629 + - - -0.666184 + - -1.303654 + - 0.053564 + - - -1.493448 + - -0.0464 + - 0.106319 + - - -0.693878 + - 1.186295 + - -0.320174 + - - 0.693965 + - 1.186226 + - 0.320227 + - - 1.493437 + - -0.046516 + - -0.106321 + - - 1.199228 + - -2.258594 + - -0.107954 + - - -1.199418 + - -2.258503 + - 0.10784 + - - -2.386208 + - -0.163473 + - -0.53009 + - - -1.881165 + - 0.088367 + - 1.133293 + - - -1.242637 + - 2.104935 + - -0.061228 + - - -0.582373 + - 1.184358 + - -1.418553 + - - 0.58246 + - 1.184249 + - 1.418606 + - - 1.242798 + - 2.104833 + - 0.061321 + - - 1.881169 + - 0.088268 + - -1.133287 + - - 2.386185 + - -0.163691 + - 0.530086 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index 71091bd143..10a7dc2586 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -82.43465855704457 + value: -82.43465855704454 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.14405362178007 + value: -83.14405362178005 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 53de52b776..695195abb6 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.55690307558415 + value: -29.55690307558414 class: ThermoData xyz_dict: coords: @@ -351,6 +351,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.454788563277013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.945782 + - 1.107658 + - -0.097034 + - - -8.3e-05 + - -6.6e-05 + - 0.368151 + - - 1.432143 + - 0.265068 + - -0.096874 + - - -0.486495 + - -1.37298 + - -0.096929 + - - -1.971782 + - 0.939146 + - 0.265409 + - - -0.618238 + - 2.094552 + - 0.265158 + - - -0.983705 + - 1.151861 + - -1.198516 + - - -0.000144 + - -1.2e-05 + - 1.473172 + - - 2.123046 + - -0.51194 + - 0.265536 + - - 1.799118 + - 1.23793 + - 0.265476 + - - 1.489534 + - 0.275673 + - -1.198352 + - - -1.504924 + - -1.58283 + - 0.265282 + - - 0.172517 + - -2.177196 + - 0.265526 + - - -0.505818 + - -1.427958 + - -1.198407 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index e6ac489f02..5451067570 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -331,6 +331,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.614422031734186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.267099 + - 0.680209 + - 0.102538 + - - 5.0e-06 + - -0.058984 + - -0.340257 + - - 1.267159 + - 0.680106 + - 0.102568 + - - -5.8e-05 + - -1.481817 + - 0.112237 + - - -1.286574 + - 1.706466 + - -0.2952 + - - -2.173944 + - 0.164706 + - -0.249264 + - - -1.318987 + - 0.740918 + - 1.201468 + - - 1.8e-05 + - -0.060932 + - -1.45287 + - - 1.286727 + - 1.706361 + - -0.295173 + - - 1.319025 + - 0.740814 + - 1.201498 + - - 2.17397 + - 0.164528 + - -0.249211 + - - -0.936666 + - -2.039706 + - 0.198581 + - - 0.936502 + - -2.03979 + - 0.198568 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -416,7 +495,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.1566629973469 + value: 24.156662997346892 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index b387dd0e80..7fe72f602e 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -414,6 +414,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.96609520783571 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.087293 + - 0.04099 + - 0.102467 + - - 0.753766 + - 0.679513 + - -0.272513 + - - -0.48468 + - 0.000972 + - 0.329649 + - - -1.74735 + - 0.798171 + - 0.000907 + - - -0.630489 + - -1.453704 + - -0.119991 + - - 2.203869 + - -0.020583 + - 1.196557 + - - 2.931152 + - 0.628143 + - -0.289497 + - - 2.18425 + - -0.978679 + - -0.299911 + - - 0.75964 + - 1.736035 + - 0.045916 + - - 0.647811 + - 0.697748 + - -1.372731 + - - -0.360657 + - 0.00342 + - 1.428908 + - - -1.669867 + - 1.838432 + - 0.353367 + - - -2.638486 + - 0.349819 + - 0.466686 + - - -1.918897 + - 0.826643 + - -1.088189 + - - -0.712883 + - -1.515741 + - -1.218361 + - - -1.535875 + - -1.910771 + - 0.308292 + - - 0.226602 + - -2.070791 + - 0.187555 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -816,7 +915,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.74774056322923 + value: -33.747740563229215 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index a675a757c7..bfdd9ba395 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -82,7 +82,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.63156323099386 + value: 22.63156323099385 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.688885149021665 + value: 21.688885149021658 class: ThermoData xyz_dict: coords: @@ -268,13 +268,77 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.269766798354073 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.296411 + - -0.198956 + - -0.01304 + - - 0.0 + - 0.533231 + - -0.016547 + - - -1.296411 + - -0.198956 + - -0.01304 + - - 1.299839 + - -1.02042 + - -0.750921 + - - 2.146274 + - 0.463122 + - -0.234931 + - - 1.502914 + - -0.669898 + - 0.970432 + - - 0.0 + - 1.603816 + - 0.211038 + - - -1.502911 + - -0.669904 + - 0.97043 + - - -2.146275 + - 0.463124 + - -0.234923 + - - -1.299842 + - -1.020415 + - -0.750926 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.397293244796654 + value: 25.397293244796646 class: ThermoData xyz_dict: coords: @@ -402,7 +466,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.9713412941165 + value: 21.971341294116492 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index 7132401062..771e08c248 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.336938169392381 + value: 11.336938169392377 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.902149091577294 + value: 6.902149091577292 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index 829d1b5783..edaf04bba5 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.32182473947107 + value: -29.32182473947106 class: ThermoData xyz_dict: coords: @@ -351,6 +351,90 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.58825060258328 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.954306 + - -0.119879 + - -8.0e-06 + - - 0.566791 + - 0.511927 + - -2.0e-05 + - - -0.566791 + - -0.511929 + - 1.7e-05 + - - -1.954307 + - 0.119877 + - 4.0e-06 + - - 2.102014 + - -0.755139 + - -0.887936 + - - 2.746989 + - 0.643146 + - -3.5e-05 + - - 2.102023 + - -0.755087 + - 0.887955 + - - 0.459329 + - 1.169562 + - 0.880463 + - - 0.45932 + - 1.169509 + - -0.880541 + - - -0.459329 + - -1.169564 + - -0.880466 + - - -0.45932 + - -1.169511 + - 0.880539 + - - -2.102014 + - 0.755139 + - 0.887931 + - - -2.746989 + - -0.643149 + - 3.2e-05 + - - -2.102024 + - 0.755083 + - -0.88796 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -609,7 +693,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.941463102231594 + value: -29.941463102231587 class: ThermoData xyz_dict: coords: @@ -693,7 +777,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.65272662648441 + value: -28.6527266264844 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index 3b7b1bc8ff..678de43c74 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -331,6 +331,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.982340244998717 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.884211 + - -0.133949 + - 0.011418 + - - 0.508822 + - 0.520121 + - -0.046684 + - - -0.642019 + - -0.485352 + - 0.020336 + - - -1.994676 + - 0.132641 + - -0.015814 + - - 2.015155 + - -0.704439 + - 0.94483 + - - 2.027729 + - -0.834484 + - -0.826659 + - - 2.688984 + - 0.614422 + - -0.038162 + - - 0.40417 + - 1.239385 + - 0.784011 + - - 0.415165 + - 1.111317 + - -0.973262 + - - -0.542268 + - -1.219715 + - -0.801271 + - - -0.529671 + - -1.091857 + - 0.945527 + - - -2.882565 + - -0.473965 + - -0.208916 + - - -2.142443 + - 1.174311 + - 0.283325 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index 37a8c0580b..957f686b8d 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -540,6 +540,135 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.819795833484896 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.827728 + - -0.350789 + - 2.9e-05 + - - 2.556387 + - 0.490774 + - -9.2e-05 + - - 1.277662 + - -0.343369 + - 2.7e-05 + - - 0.0 + - 0.490848 + - -8.7e-05 + - - -1.277661 + - -0.343369 + - 2.7e-05 + - - -2.556386 + - 0.490773 + - -7.9e-05 + - - -3.827727 + - -0.350791 + - 3.3e-05 + - - 3.873719 + - -1.001269 + - 0.887982 + - - 3.873719 + - -1.001527 + - -0.887735 + - - 4.730281 + - 0.278441 + - -6.2e-05 + - - 2.553347 + - 1.157004 + - 0.880214 + - - 2.553348 + - 1.156751 + - -0.880591 + - - 1.277899 + - -1.010677 + - -0.880888 + - - 1.277903 + - -1.010429 + - 0.881129 + - - 0.0 + - 1.157652 + - -0.88119 + - - 0.0 + - 1.157892 + - 0.880833 + - - -1.277897 + - -1.010437 + - 0.881124 + - - -1.277902 + - -1.01067 + - -0.880893 + - - -2.553345 + - 1.156991 + - 0.880237 + - - -2.553348 + - 1.156763 + - -0.880567 + - - -3.873721 + - -1.001512 + - -0.887743 + - - -3.873714 + - -1.001287 + - 0.887974 + - - -4.73028 + - 0.278439 + - -4.3e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -675,7 +804,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.82783915914036 + value: -29.827839159140353 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index cce09eb2d2..5c4ee1ebc8 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -477,6 +477,120 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.736603587697147 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.210368 + - -0.208247 + - -1.7e-05 + - - 1.885126 + - 0.545586 + - -1.4e-05 + - - 0.665552 + - -0.37292 + - -1.4e-05 + - - -0.665553 + - 0.372909 + - -1.7e-05 + - - -1.885127 + - -0.545597 + - -9.0e-06 + - - -3.210369 + - 0.208236 + - -1.7e-05 + - - 4.068398 + - 0.480469 + - -1.2e-05 + - - 3.300198 + - -0.854262 + - -0.887876 + - - 3.300196 + - -0.854273 + - 0.887835 + - - 1.837251 + - 1.209966 + - -0.88042 + - - 1.837253 + - 1.209962 + - 0.880396 + - - 0.710908 + - -1.038562 + - -0.881046 + - - 0.710905 + - -1.038559 + - 0.881021 + - - -0.710909 + - 1.038543 + - -0.881056 + - - -0.710906 + - 1.038556 + - 0.881011 + - - -1.837254 + - -1.209966 + - 0.880406 + - - -1.837253 + - -1.209984 + - -0.88041 + - - -3.300199 + - 0.854245 + - -0.887882 + - - -3.300197 + - 0.854269 + - 0.88783 + - - -4.068399 + - -0.480479 + - -7.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -825,7 +939,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.834076225896645 + value: -39.83407622589663 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index 969b0bf05c..0b0cd55c92 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.73783009981853 + value: -48.73783009981852 class: ThermoData xyz_dict: coords: @@ -603,6 +603,150 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.870324863877045 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.479311 + - -0.255989 + - -1.6e-05 + - - 3.17718 + - 0.537095 + - -2.3e-05 + - - 1.930759 + - -0.344582 + - -1.8e-05 + - - 0.622643 + - 0.440965 + - -2.1e-05 + - - -0.622644 + - -0.440977 + - -2.2e-05 + - - -1.93076 + - 0.34457 + - -2.0e-05 + - - -3.177181 + - -0.537107 + - -2.7e-05 + - - -4.479312 + - 0.255977 + - -2.2e-05 + - - 5.357552 + - 0.406749 + - -2.2e-05 + - - 4.54975 + - -0.904424 + - -0.887859 + - - 4.549751 + - -0.904408 + - 0.887839 + - - 3.149067 + - 1.202613 + - -0.880419 + - - 3.149065 + - 1.202626 + - 0.880363 + - - 1.95602 + - -1.011302 + - 0.880972 + - - 1.956019 + - -1.01131 + - -0.881002 + - - 0.597446 + - 1.107419 + - -0.880992 + - - 0.597444 + - 1.107421 + - 0.880948 + - - -0.597447 + - -1.107431 + - -0.880994 + - - -0.597446 + - -1.107434 + - 0.880946 + - - -1.956019 + - 1.011298 + - -0.881004 + - - -1.956022 + - 1.011289 + - 0.88097 + - - -3.149067 + - -1.202638 + - 0.880359 + - - -3.149067 + - -1.202625 + - -0.880423 + - - -4.549751 + - 0.904412 + - -0.887865 + - - -4.549753 + - 0.904396 + - 0.887833 + - - -5.357553 + - -0.406761 + - -2.9e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: @@ -1041,7 +1185,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.75681060882708 + value: -49.75681060882707 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index 1b3196fc22..f06291dc5d 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -414,13 +414,112 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.673711587450423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.550268 + - -0.322623 + - 1.9e-05 + - - 1.278794 + - 0.518785 + - -3.2e-05 + - - 0.0 + - -0.315159 + - 1.1e-05 + - - -1.278794 + - 0.518785 + - -3.5e-05 + - - -2.550267 + - -0.322624 + - 5.0e-06 + - - 3.452685 + - 0.30682 + - -1.4e-05 + - - 2.596484 + - -0.973234 + - -0.887837 + - - 2.596479 + - -0.973133 + - 0.887949 + - - 1.275891 + - 1.184815 + - -0.88053 + - - 1.275885 + - 1.184913 + - 0.880392 + - - -1.0e-06 + - -0.982527 + - 0.881146 + - - 1.0e-06 + - -0.98262 + - -0.881054 + - - -1.27589 + - 1.184908 + - 0.880393 + - - -1.275886 + - 1.184819 + - -0.880529 + - - -2.596481 + - -0.973226 + - -0.887857 + - - -2.596482 + - -0.973141 + - 0.887928 + - - -3.452685 + - 0.30682 + - -2.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.456323370625608 + value: -27.4563233706256 class: ThermoData xyz_dict: coords: @@ -816,7 +915,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.928815522969806 + value: -32.92881552296979 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index b3592b7763..d790fe7a1a 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -498,6 +498,125 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.60988974367478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.724131 + - 0.000228 + - -0.244284 + - - -2.232534 + - -0.000251 + - -0.556921 + - - -1.354814 + - 0.000867 + - 0.700549 + - - 0.120302 + - 0.000372 + - 0.383119 + - - 0.816197 + - -1.201281 + - 0.207137 + - - 2.167389 + - -1.20484 + - -0.135224 + - - 2.848253 + - -0.000648 + - -0.309404 + - - 2.16762 + - 1.204054 + - -0.137864 + - - 0.816429 + - 1.201503 + - 0.204505 + - - -4.327586 + - -0.000586 + - -1.164052 + - - -4.008414 + - -0.887217 + - 0.343268 + - - -4.008203 + - 0.88887 + - 0.341559 + - - -1.975581 + - 0.878953 + - -1.171554 + - - -1.975787 + - -0.880707 + - -1.169846 + - - -1.6017 + - 0.88438 + - 1.312818 + - - -1.601921 + - -0.881386 + - 1.314544 + - - 0.289684 + - -2.150167 + - 0.344798 + - - 2.692628 + - -2.154092 + - -0.263911 + - - 3.90762 + - -0.001041 + - -0.575195 + - - 2.693041 + - 2.152921 + - -0.26863 + - - 0.290098 + - 2.15079 + - 0.340088 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index bfbeedd4c9..88d3d5be5f 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -222,7 +222,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.84870346693139 + value: -38.848703466931376 class: ThermoData xyz_dict: coords: @@ -414,6 +414,105 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.65031564391648 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.248303 + - 1.39299 + - -0.593773 + - - -2.9e-05 + - 4.0e-06 + - -6.0e-05 + - - -0.742482 + - -0.867861 + - -1.024809 + - - 1.343505 + - -0.65494 + - 0.347117 + - - -0.849363 + - 0.129867 + - 1.271286 + - - -0.700757 + - 1.888877 + - -0.85325 + - - 0.781331 + - 2.039973 + - 0.121228 + - - 0.857063 + - 1.331309 + - -1.51004 + - - -0.934937 + - -1.876555 + - -0.625524 + - - -1.713327 + - -0.421673 + - -1.293714 + - - -0.155404 + - -0.97891 + - -1.950524 + - - 1.196578 + - -1.658884 + - 0.776574 + - - 1.976339 + - -0.761518 + - -0.548478 + - - 1.900394 + - -0.052672 + - 1.082703 + - - -1.822438 + - 0.598096 + - 1.052575 + - - -1.044381 + - -0.856924 + - 1.720888 + - - -0.340414 + - 0.749193 + - 2.027155 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index 493db51d84..0ae08f0eff 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 116.55011899429145 + value: 116.55011899429142 class: ThermoData xyz_dict: coords: @@ -267,13 +267,77 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.29940899237175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.703948 + - -1.05265 + - 0.0 + - - -1.461201 + - 0.135659 + - 0.0 + - - -0.624423 + - 1.239449 + - 0.0 + - - 0.624414 + - 1.239452 + - 0.0 + - - 1.461199 + - 0.135667 + - 0.0 + - - 0.703952 + - -1.052646 + - 0.0 + - - -1.230667 + - -2.010664 + - 0.0 + - - -2.552152 + - 0.134233 + - 0.0 + - - 2.55215 + - 0.134249 + - 0.0 + - - 1.230678 + - -2.010656 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 130.85418523243683 + value: 130.85418523243678 class: ThermoData xyz_dict: coords: @@ -465,7 +529,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 117.63023463545778 + value: 117.63023463545775 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index a2281f4ee5..1b306eb0a7 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -331,13 +331,92 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.451820964103465 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.935343 + - -0.166332 + - -0.060025 + - - 0.569791 + - 0.506105 + - 0.04924 + - - -0.578849 + - -0.445709 + - 0.043778 + - - -1.982484 + - 0.040046 + - -0.051131 + - - 2.01824 + - -0.741328 + - -0.995036 + - - 2.098507 + - -0.865104 + - 0.775466 + - - 2.750688 + - 0.571793 + - -0.042816 + - - 0.443268 + - 1.238475 + - -0.771164 + - - 0.540033 + - 1.121701 + - 0.974491 + - - -0.395877 + - -1.484844 + - 0.339508 + - - -2.688639 + - -0.775097 + - -0.266983 + - - -2.319387 + - 0.51723 + - 0.89226 + - - -2.093498 + - 0.807133 + - -0.83741 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.625879777074747 + value: 22.62587977707474 class: ThermoData xyz_dict: coords: @@ -495,7 +574,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.71654487421329 + value: 17.716544874213284 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index 38dee7a645..772dc305ab 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -179,7 +179,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.27689681825295 + value: 13.276896818252947 class: ThermoData xyz_dict: coords: @@ -258,7 +258,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.356002776552765 + value: 13.356002776552762 class: ThermoData xyz_dict: coords: @@ -331,6 +331,85 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.849955461093096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.699848 + - 1.309975 + - -0.015699 + - - 0.000214 + - -0.000156 + - 0.142886 + - - 1.484291 + - -0.04896 + - -0.020873 + - - -0.78467 + - -1.261121 + - -0.017139 + - - -1.703463 + - 1.295242 + - 0.438962 + - - -0.128998 + - 2.136386 + - 0.437468 + - - -0.8419 + - 1.574002 + - -1.08522 + - - 1.780274 + - -0.05676 + - -1.091434 + - - 1.975023 + - 0.827021 + - 0.433043 + - - 1.916024 + - -0.957079 + - 0.429796 + - - -1.785277 + - -1.180642 + - 0.437253 + - - -0.943466 + - -1.514234 + - -1.086946 + - - -0.269705 + - -2.123792 + - 0.435414 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index c0e7a61d34..912b738564 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -309,6 +309,80 @@ calculated_data: - H - H - H + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.045372617158246 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.960087 + - -0.079009 + - 4.1e-05 + - - 0.538494 + - 0.394459 + - 7.5e-05 + - - -0.538495 + - -0.394466 + - -2.3e-05 + - - -1.960088 + - 0.079002 + - 1.2e-05 + - - 2.021059 + - -1.177391 + - -8.4e-05 + - - 2.503271 + - 0.293069 + - 0.884169 + - - 2.503296 + - 0.293272 + - -0.883986 + - - 0.389122 + - 1.482585 + - 0.00019 + - - -0.389123 + - -1.482592 + - -0.000137 + - - -2.503277 + - -0.29309 + - -0.884107 + - - -2.503292 + - -0.293265 + - 0.884048 + - - -2.02106 + - 1.177384 + - 0.000121 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) : class: CalculatedDataEntry thermo_data: From 56d07acc11148c8c3aeefbba73ab33f04c9a69ae Mon Sep 17 00:00:00 2001 From: Duminda Date: Wed, 9 Sep 2020 23:53:40 -0400 Subject: [PATCH 49/75] add psi4 b3lyp g-31g(d,p) This copied from Gaussian --- input/quantum_corrections/data.py | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index c1ec105251..f02ef8f9fe 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -395,6 +395,11 @@ 'H': -0.500426155, 'C': -37.850331697831, 'O': -75.0535872748806, 'S': -398.100820107242 }, + #copies from gaussian + "LevelOfTheory(method='b3lyp',basis='631g(d,p)',software='psi4')": { + 'H': -0.500426155, 'C': -37.850331697831, 'O': -75.0535872748806, 'S': -398.100820107242 + }, + # Calculated atomic energies "LevelOfTheory(method='b3lyp',basis='6311+g(3df,2p)',software='gaussian')": { 'H': -0.502155915123 + SOC['H'], 'C': -37.8574709934 + SOC['C'], From e8d01ba72a3cbc9660a096c77366d35fd6d8b77c Mon Sep 17 00:00:00 2001 From: Duminda Date: Sat, 12 Sep 2020 09:41:32 -0400 Subject: [PATCH 50/75] duplicated b3lyp/6-31G atom energies for Orca --- input/quantum_corrections/data.py | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index f02ef8f9fe..06f8096a9a 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -400,6 +400,11 @@ 'H': -0.500426155, 'C': -37.850331697831, 'O': -75.0535872748806, 'S': -398.100820107242 }, + # copies from gaussian + "LevelOfTheory(method='b3lyp',basis='631g(d,p)',software='orca')": { + 'H': -0.500426155, 'C': -37.850331697831, 'O': -75.0535872748806, 'S': -398.100820107242 + }, + # Calculated atomic energies "LevelOfTheory(method='b3lyp',basis='6311+g(3df,2p)',software='gaussian')": { 'H': -0.502155915123 + SOC['H'], 'C': -37.8574709934 + SOC['C'], From bb78a9678e1851a6a4760a491347496d7835b671 Mon Sep 17 00:00:00 2001 From: Duminda Date: Fri, 4 Dec 2020 17:27:27 -0500 Subject: [PATCH 51/75] add freq scaling factors for composite methods cbs-4m, rocbs-qb3,g4, and g4mp2 --- input/quantum_corrections/data.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 06f8096a9a..be20811055 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -1304,4 +1304,8 @@ "LevelOfTheory(method='ccsd(t)f12',basis='augccpvdz')": 0.997, # [3], taken as 'CCSD(T)/cc-pVDZ' "LevelOfTheory(method='ccsd(t)f12',basis='augccpvtz')": 0.998, # [3], taken as CCSD(T)-F12a/cc-pVTZ-F12 "LevelOfTheory(method='ccsd(t)f12',basis='augccpvqz')": 0.998, # [3], taken as 'CCSD(T)-F12b/VQZF12//CCSD(T)-F12a/TZF' + "LevelOfTheory(method='cbs4m')": 0.917 * 1.014, # [5], the 0.917 value is the ZPE scale factor of CBS-4M + "LevelOfTheory(method='g4')": 0.985 * 1.014, # [5], the 0.985 value is the ZPE scale factor of G4 + "LevelOfTheory(method='g4mp2')": 0.985 * 1.014, # [5], the 0.985 value is the ZPE scale factor of G4mp2 + "LevelOfTheory(method='rocbsqb3')": 0.99 * 1.014, # [5], the 0.99 value is the ZPE scale factor of ROCBS-QB3 } From 1f424956cb49c284e0b5448eb1265f909f5cc869 Mon Sep 17 00:00:00 2001 From: Duminda Date: Fri, 4 Dec 2020 17:53:52 -0500 Subject: [PATCH 52/75] add new atom correction for cbs-qb3 G16 version. with new ae --- input/quantum_corrections/data.py | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index be20811055..8cb4c98be9 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -73,6 +73,17 @@ # Atomic energies atom_energies = { + "LevelOfTheory(method='cbsqb3g16',software='gaussian')": { + 'H': -0.501375164502056, + 'C': -37.78031419694297, + 'N': -54.51924309442535, + 'O': -74.9878108871832, + 'F': -99.64360708139041, + 'S': -397.6475877430642, + 'Cl': -459.68483248286964, + 'Br': -2572.8292745140334 + }, + "LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))": { 'H': -0.495120313966199, 'C': -37.778093385262565, From 17ca0677038c01b258f6ba418152420e263b8f60 Mon Sep 17 00:00:00 2001 From: Duminda Date: Fri, 4 Dec 2020 20:37:25 -0500 Subject: [PATCH 53/75] minor update to composite method frequency scaling factors --- input/quantum_corrections/data.py | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 8cb4c98be9..7fb3a43286 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -1315,8 +1315,9 @@ "LevelOfTheory(method='ccsd(t)f12',basis='augccpvdz')": 0.997, # [3], taken as 'CCSD(T)/cc-pVDZ' "LevelOfTheory(method='ccsd(t)f12',basis='augccpvtz')": 0.998, # [3], taken as CCSD(T)-F12a/cc-pVTZ-F12 "LevelOfTheory(method='ccsd(t)f12',basis='augccpvqz')": 0.998, # [3], taken as 'CCSD(T)-F12b/VQZF12//CCSD(T)-F12a/TZF' - "LevelOfTheory(method='cbs4m')": 0.917 * 1.014, # [5], the 0.917 value is the ZPE scale factor of CBS-4M - "LevelOfTheory(method='g4')": 0.985 * 1.014, # [5], the 0.985 value is the ZPE scale factor of G4 - "LevelOfTheory(method='g4mp2')": 0.985 * 1.014, # [5], the 0.985 value is the ZPE scale factor of G4mp2 - "LevelOfTheory(method='rocbsqb3')": 0.99 * 1.014, # [5], the 0.99 value is the ZPE scale factor of ROCBS-QB3 + "LevelOfTheory(method='cbs4m',software='gaussian')": 0.917 * 1.014, # [5], the 0.917 value is the ZPE scale factor of CBS-4M + "LevelOfTheory(method='g4',software='gaussian')": 0.985 * 1.014, # [5], the 0.985 value is the ZPE scale factor of G4 + "LevelOfTheory(method='g4mp2',software='gaussian')": 0.985 * 1.014, # [5], the 0.985 value is the ZPE scale factor of G4mp2 + "LevelOfTheory(method='rocbsqb3',software='gaussian')": 0.99 * 1.014, # [5], the 0.99 value is the ZPE scale factor of ROCBS-QB3"LevelOfTheory(method='rocbsqb3')": 0.99 * 1.014, # [5], the 0.99 value is the ZPE scale factor of ROCBS-QB3 + "LevelOfTheory(method='cbsqb3g16',software='gaussian')": 0.99 * 1.014, # [5], the 0.99 value is the ZPE scale factor of CBS-QB3 } From 545b061bb3b3b50dab7804383df244822afb37b2 Mon Sep 17 00:00:00 2001 From: Duminda Date: Fri, 4 Dec 2020 20:37:56 -0500 Subject: [PATCH 54/75] add cbs-qb3 g16 calculation to the database --- input/reference_sets/main/(E)-Diazene.yml | 40 ++++- .../main/(Methylamino)methyl.yml | 63 +++++++- .../main/(Methylthio)cyclopentane.yml | 111 ++++++++++++- .../main/(Methylthio)ethane.yml | 78 ++++++++- .../reference_sets/main/(R)-(-)-2-Butanol.yml | 91 ++++++++++- input/reference_sets/main/(Z)-2-Pentene.yml | 91 ++++++++++- .../main/1-(Methylthio)butane.yml | 108 ++++++++++++- input/reference_sets/main/1-Butanethiol.yml | 91 ++++++++++- input/reference_sets/main/1-Butene.yml | 80 +++++++++- input/reference_sets/main/1-Butyne.yml | 70 ++++++++- input/reference_sets/main/1-Hydroxyethyl.yml | 56 ++++++- .../main/1-Methyl-1H-Pyrrole.yml | 79 ++++++++++ .../main/1-Methylcyclopentene.yml | 94 +++++++++++ input/reference_sets/main/1-Methylethenyl.yml | 60 ++++++- input/reference_sets/main/1-Pentanethiol.yml | 108 ++++++++++++- input/reference_sets/main/1-Pentanol.yml | 104 ++++++++++++ input/reference_sets/main/1-Propanethiol.yml | 76 ++++++++- input/reference_sets/main/1-Propanol.yml | 78 ++++++++- input/reference_sets/main/1-Propenyl.yml | 60 ++++++- .../reference_sets/main/1-Propynyl anion.yml | 44 ++++++ input/reference_sets/main/1-Propynyl.yml | 44 ++++++ .../reference_sets/main/11-Dichloroethane.yml | 56 ++++++- .../reference_sets/main/11-Dichloroethene.yml | 44 ++++++ .../reference_sets/main/11-Difluoroethane.yml | 60 ++++++- .../reference_sets/main/11-Difluoroethene.yml | 44 ++++++ .../main/11-Dimethoxyethane.yml | 96 +++++++++++- .../main/111-Trichloroethane.yml | 60 ++++++- input/reference_sets/main/12-Butadiene.yml | 66 +++++++- .../reference_sets/main/12-Butanediamine.yml | 106 ++++++++++++- .../reference_sets/main/12-Diaminopropane.yml | 91 ++++++++++- .../reference_sets/main/12-Dichloroethane.yml | 60 ++++++- .../main/12-Difluoroacetylene.yml | 40 ++++- .../reference_sets/main/12-Difluoroethane.yml | 58 ++++++- .../main/12-Dimethoxyethane.yml | 98 +++++++++++- .../reference_sets/main/12-Ethanedithiol.yml | 68 +++++++- .../main/12-Propadienyl anion.yml | 44 ++++++ .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 66 +++++++- input/reference_sets/main/13-Butadiyne.yml | 48 +++++- .../main/13-Dithiane-2-thione.yml | 68 +++++++- .../reference_sets/main/13-Propanedithiol.yml | 79 ++++++++++ input/reference_sets/main/135-Triazine.yml | 61 +++++++- input/reference_sets/main/135-Trioxane.yml | 76 ++++++++- .../reference_sets/main/14-Butanedithiol.yml | 94 +++++++++++ .../main/14-Difluorobenzene.yml | 78 ++++++++- input/reference_sets/main/14-Dioxane.yml | 86 +++++++++- input/reference_sets/main/15-Hexadiene.yml | 98 +++++++++++- input/reference_sets/main/1H-124-Triazole.yml | 58 ++++++- input/reference_sets/main/1H-Imidazole.yml | 63 +++++++- input/reference_sets/main/1H-Pyrazole.yml | 61 +++++++- .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Bromoethanol.yml | 59 +++++++ input/reference_sets/main/2-Butanethiol.yml | 91 ++++++++++- input/reference_sets/main/2-Butyne.yml | 68 +++++++- .../reference_sets/main/2-Butynedinitrile.yml | 46 +++++- input/reference_sets/main/2-Chlorobutane.yml | 86 +++++++++- input/reference_sets/main/2-Chloroethanol.yml | 61 +++++++- input/reference_sets/main/2-Hydroxyethyl.yml | 56 ++++++- .../reference_sets/main/2-Methoxypropane.yml | 91 ++++++++++- .../main/2-Methyl-1-butanethiol.yml | 106 ++++++++++++- .../main/2-Methyl-1-propanamine.yml | 98 +++++++++++- .../main/2-Methyl-1-propanethiol.yml | 91 ++++++++++- .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 106 ++++++++++++- .../main/2-Methyl-2-(methylthio)propane.yml | 108 ++++++++++++- .../main/2-Methyl-2-butanethiol.yml | 112 ++++++++++++- .../main/2-Methyl-2-propanamine.yml | 96 +++++++++++- .../main/2-Methyl-2-propanethiol.yml | 93 ++++++++++- .../main/2-Methyl-2H-tetrazole.yml | 66 +++++++- .../main/2-Methylpropanamide.yml | 89 +++++++++++ .../reference_sets/main/2-Methylthiophene.yml | 78 ++++++++- input/reference_sets/main/2-Propanethiol.yml | 80 +++++++++- input/reference_sets/main/2-Propanol.yml | 78 ++++++++- input/reference_sets/main/2-Propynyl.yml | 50 +++++- .../main/22-Dimethyl-1-propanethiol.yml | 104 ++++++++++++ input/reference_sets/main/23-Butanedione.yml | 74 +++++++++ .../main/23-Dihydrothiophene.yml | 71 ++++++++- .../reference_sets/main/23-Dimethylbutane.yml | 114 ++++++++++++++ .../main/25-Dihydrothiophene.yml | 73 ++++++++- .../main/3-Ethylsulphinyl-1-propene.yml | 109 ++++++++++++- .../main/3-Methyl-1-butanethiol.yml | 108 ++++++++++++- .../main/3-Methyl-2-butanethiol.yml | 108 ++++++++++++- .../main/3-Methyl-2-butanone.yml | 100 +++++++++++- .../main/3-Methylenepentane.yml | 106 ++++++++++++- .../reference_sets/main/3-Methylisoxazole.yml | 73 ++++++++- .../reference_sets/main/3-Methylthiophene.yml | 76 ++++++++- .../main/34-Dihydro-2H-pyran.yml | 84 ++++++++++ .../main/4-Methylene-2-oxetanone.yml | 68 +++++++- .../reference_sets/main/4-Methylthiazole.yml | 77 ++++++++- .../main/4-Thiazolecarbonitrile.yml | 63 +++++++- .../main/45-Dihydro-2-methyl-oxazole.yml | 87 +++++++++- .../reference_sets/main/5-Methylisoxazole.yml | 73 ++++++++- input/reference_sets/main/Acetaldehyde.yml | 49 ++++++ input/reference_sets/main/Acetaldoxime.yml | 63 +++++++- input/reference_sets/main/Acetic acid.yml | 58 ++++++- input/reference_sets/main/Acetone.yml | 66 +++++++- input/reference_sets/main/Acetonyl.yml | 63 +++++++- input/reference_sets/main/Acetyl chloride.yml | 53 ++++++- input/reference_sets/main/Acetyl.yml | 48 +++++- input/reference_sets/main/Acetylene.yml | 38 ++++- input/reference_sets/main/Adamantane.yml | 148 +++++++++++++++++- input/reference_sets/main/Allene.yml | 55 ++++++- input/reference_sets/main/Allyl.yml | 54 +++++++ input/reference_sets/main/Amidogen.yml | 31 +++- input/reference_sets/main/Aminomethyl.yml | 46 +++++- input/reference_sets/main/Aminomethylium.yml | 48 +++++- input/reference_sets/main/Ammonia.yml | 36 ++++- input/reference_sets/main/Ammonium.yml | 41 ++++- input/reference_sets/main/Aniline.yml | 88 ++++++++++- input/reference_sets/main/Anisole.yml | 100 +++++++++++- input/reference_sets/main/Azanide.yml | 35 ++++- input/reference_sets/main/Benzaldehyde.yml | 92 ++++++++++- input/reference_sets/main/Benzene.yml | 78 ++++++++- input/reference_sets/main/Benzenethiol.yml | 81 +++++++++- input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 84 ++++++++++ .../main/Bicyclo1.1.0butane.yml | 64 ++++++++ .../main/Bromine monochloride.yml | 24 +++ .../main/Bromine monofluoride.yml | 26 ++- .../reference_sets/main/Bromine monoxide.yml | 26 ++- .../main/Bromodifluoromethane.yml | 39 +++++ .../main/Bromotrichloromethane.yml | 41 ++++- .../main/Bromotrifluoromethane.yml | 43 ++++- input/reference_sets/main/Butanamide.yml | 93 ++++++++++- input/reference_sets/main/Carbon dioxide.yml | 35 ++++- .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 30 +++- input/reference_sets/main/Carbonic acid.yml | 44 ++++++ .../main/Carbonoxidesulfide.yml | 33 +++- .../reference_sets/main/Chlorine fluoride.yml | 32 +++- .../reference_sets/main/Chlorine monoxide.yml | 2 +- .../main/Chloro hypochlorite.yml | 29 ++++ input/reference_sets/main/Chloroacetylene.yml | 34 ++++ input/reference_sets/main/Chlorobenzene.yml | 80 +++++++++- .../reference_sets/main/Chlorodioxidanyl.yml | 33 +++- input/reference_sets/main/Chloroethane.yml | 62 +++++++- input/reference_sets/main/Chloroform.yml | 43 ++++- input/reference_sets/main/Chloroformyl.yml | 29 ++++ input/reference_sets/main/Chloromethane.yml | 39 +++++ input/reference_sets/main/Chloromethyl.yml | 38 ++++- input/reference_sets/main/Chloromethylene.yml | 35 ++++- .../main/Chlorooxy hypochlorite.yml | 36 ++++- .../main/Chlorotrifluoromethane.yml | 45 +++++- input/reference_sets/main/Cyanato.yml | 31 +++- input/reference_sets/main/Cyanic acid.yml | 36 ++++- input/reference_sets/main/Cyanic fluoride.yml | 29 ++++ input/reference_sets/main/Cyanide.yml | 26 ++- .../reference_sets/main/Cyanogen chloride.yml | 31 +++- input/reference_sets/main/Cyclobutane.yml | 76 ++++++++- input/reference_sets/main/Cyclobutene.yml | 66 +++++++- input/reference_sets/main/Cyclobutylamine.yml | 84 ++++++++++ input/reference_sets/main/Cyclohexane.yml | 110 ++++++++++++- input/reference_sets/main/Cyclohexanone.yml | 103 +++++++++++- input/reference_sets/main/Cyclopentadiene.yml | 71 ++++++++- .../reference_sets/main/Cyclopentanamine.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentane.yml | 91 ++++++++++- .../reference_sets/main/Cyclopentanethiol.yml | 94 +++++++++++ input/reference_sets/main/Cyclopentene.yml | 83 +++++++++- .../reference_sets/main/Cycloprop-1-enyl.yml | 46 +++++- .../reference_sets/main/Cycloprop-2-enyl.yml | 48 +++++- input/reference_sets/main/Cyclopropane.yml | 63 +++++++- .../main/Cyclopropanecarbonitrile.yml | 70 ++++++++- input/reference_sets/main/Cyclopropene.yml | 49 ++++++ .../main/Cyclopropenylidene.yml | 41 ++++- input/reference_sets/main/Diazenyl.yml | 33 +++- input/reference_sets/main/Diazynium.yml | 35 ++++- input/reference_sets/main/Dibromine.yml | 30 +++- input/reference_sets/main/Dibromophosgene.yml | 42 ++++- input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 38 ++++- input/reference_sets/main/Dichloromethane.yml | 43 ++++- input/reference_sets/main/Dichloromethyl.yml | 34 ++++ .../reference_sets/main/Dichloromethylene.yml | 29 ++++ .../reference_sets/main/Diethyl sulfoxide.yml | 100 +++++++++++- .../main/Diethylhydroxylamine.yml | 105 ++++++++++++- input/reference_sets/main/Difluorine.yml | 26 ++- .../main/Difluorodichloromethane.yml | 47 +++++- .../reference_sets/main/Difluorodioxidane.yml | 38 ++++- .../reference_sets/main/Difluoromethylene.yml | 33 +++- .../reference_sets/main/Difluorophosgene.yml | 38 ++++- .../main/Dihydro-2-(3H)-thiophenone.yml | 76 ++++++++- .../main/Dihydro-3-(2H)-thiophenone.yml | 76 ++++++++- input/reference_sets/main/Dihydrogen.yml | 28 +++- .../reference_sets/main/Dimethoxymethane.yml | 81 +++++++++- .../main/Dimethyl disulfide.yml | 66 +++++++- .../main/Dimethyl ester sulfurous acid.yml | 78 ++++++++- input/reference_sets/main/Dimethyl ether.yml | 61 +++++++- .../reference_sets/main/Dimethyl sulfate.yml | 85 +++++++++- .../reference_sets/main/Dimethyl sulfide.yml | 59 +++++++ .../main/Dimethyl sulfoxide.yml | 66 +++++++- input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen dioxide.yml | 4 +- .../main/Dinitrogen pentoxide.yml | 51 +++++- .../main/Dinitrogen tetraoxide.yml | 44 ++++++ .../main/Dinitrogen trioxide.yml | 43 ++++- input/reference_sets/main/Dinitrogen.yml | 26 ++- input/reference_sets/main/Dioxidanide.yml | 31 +++- input/reference_sets/main/Dioxidanyl.yml | 31 +++- input/reference_sets/main/Dioxirane.yml | 41 ++++- input/reference_sets/main/Dioxygen.yml | 26 ++- input/reference_sets/main/Dioxymethyl.yml | 45 +++++- .../reference_sets/main/Disulfur monoxide.yml | 31 +++- input/reference_sets/main/Disulfur.yml | 36 ++++- input/reference_sets/main/Ethane.yml | 56 ++++++- .../reference_sets/main/Ethanedithioamide.yml | 66 +++++++- input/reference_sets/main/Ethanethiol.yml | 61 +++++++- input/reference_sets/main/Ethanol.yml | 63 +++++++- input/reference_sets/main/Ethenol.yml | 51 +++++- input/reference_sets/main/Ethoxide.yml | 58 ++++++- input/reference_sets/main/Ethoxy.yml | 2 +- .../main/Ethoxyacetonitrile.yml | 81 +++++++++- input/reference_sets/main/Ethoxyethene.yml | 79 ++++++++++ input/reference_sets/main/Ethyl acetate.yml | 88 ++++++++++- input/reference_sets/main/Ethyl bromide.yml | 56 ++++++- .../main/Ethyl methyl sulfite.yml | 95 ++++++++++- .../main/Ethyl propyl sulfide.yml | 104 ++++++++++++ input/reference_sets/main/Ethyl.yml | 55 ++++++- input/reference_sets/main/Ethylbenzene.yml | 106 ++++++++++++- .../reference_sets/main/Ethylcyclobutane.yml | 106 ++++++++++++- input/reference_sets/main/Ethylene glycol.yml | 70 ++++++++- input/reference_sets/main/Ethylene.yml | 46 +++++- input/reference_sets/main/Ethylenediamine.yml | 76 ++++++++- input/reference_sets/main/Ethylidene.yml | 54 ++++++- input/reference_sets/main/Ethylidyne.yml | 47 +++++- input/reference_sets/main/Ethynol anion.yml | 38 ++++- input/reference_sets/main/Fluoroacetylene.yml | 34 ++++ input/reference_sets/main/Fluorobenzene.yml | 78 ++++++++- .../reference_sets/main/Fluorodioxidanyl.yml | 31 +++- input/reference_sets/main/Fluoroethane.yml | 56 ++++++- input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 31 +++- input/reference_sets/main/Fluoromethylene.yml | 31 +++- .../reference_sets/main/Fluoromethylidyne.yml | 26 ++- input/reference_sets/main/Fluorooxidanyl.yml | 28 +++- .../main/Formaldehyde cation.yml | 2 +- input/reference_sets/main/Formaldehyde.yml | 40 ++++- input/reference_sets/main/Formate.yml | 36 ++++- input/reference_sets/main/Formic acid.yml | 45 +++++- input/reference_sets/main/Formyl anion.yml | 31 +++- input/reference_sets/main/Formyl chloride.yml | 36 ++++- input/reference_sets/main/Formyl fluoride.yml | 36 ++++- input/reference_sets/main/Formyl.yml | 29 ++++ input/reference_sets/main/Formyloxidanyl.yml | 36 ++++- input/reference_sets/main/Fulminic acid.yml | 34 ++++ input/reference_sets/main/Fulvene.yml | 80 +++++++++- input/reference_sets/main/Furan.yml | 61 +++++++- input/reference_sets/main/Glyoxal.yml | 48 +++++- input/reference_sets/main/Hydrazine.yml | 44 ++++++ .../main/Hydrazinecarbothioamide.yml | 66 +++++++- input/reference_sets/main/Hydrazino.yml | 45 +++++- input/reference_sets/main/Hydrazoic acid.yml | 36 ++++- .../reference_sets/main/Hydrogen bromide.yml | 26 ++- .../reference_sets/main/Hydrogen chloride.yml | 28 +++- .../reference_sets/main/Hydrogen cyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen fluoride.yml | 24 +++ .../main/Hydrogen isocyanide.yml | 31 +++- .../reference_sets/main/Hydrogen peroxide.yml | 42 ++++- .../reference_sets/main/Hydrogen sulfide.yml | 35 ++++- input/reference_sets/main/Hydroxide.yml | 28 +++- input/reference_sets/main/Hydroxyformyl.yml | 38 ++++- input/reference_sets/main/Hydroxyl.yml | 26 ++- input/reference_sets/main/Hydroxylamine.yml | 43 ++++- input/reference_sets/main/Hydroxymethyl.yml | 45 +++++- .../reference_sets/main/Hydroxymethylene.yml | 34 ++++ .../reference_sets/main/Hydroxymethylium.yml | 41 ++++- .../main/Hydroxyoxomethylium.yml | 36 ++++- input/reference_sets/main/Hypobromite.yml | 26 ++- .../reference_sets/main/Hypobromous acid.yml | 31 +++- .../reference_sets/main/Hypochlorous acid.yml | 31 +++- .../reference_sets/main/Hypoflorous acid.yml | 35 ++++- input/reference_sets/main/Hypofluorite.yml | 28 +++- input/reference_sets/main/Imidogen.yml | 26 ++- input/reference_sets/main/Iminomethyl.yml | 38 ++++- input/reference_sets/main/Isobutene.yml | 78 ++++++++- input/reference_sets/main/Isocyanic acid.yml | 40 ++++- .../reference_sets/main/Isofulminic acid.yml | 40 ++++- input/reference_sets/main/Isoprene.yml | 81 +++++++++- input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 51 +++++- .../main/Metadifluorobenzene.yml | 78 ++++++++- input/reference_sets/main/Methane.yml | 41 ++++- input/reference_sets/main/Methanethiol.yml | 44 ++++++ input/reference_sets/main/Methanide.yml | 36 ++++- input/reference_sets/main/Methanimine.yml | 43 ++++- input/reference_sets/main/Methanol.yml | 44 ++++++ input/reference_sets/main/Methoxide.yml | 43 ++++- input/reference_sets/main/Methoxy.yml | 41 ++++- .../main/Methoxyacetonitrile.yml | 68 +++++++- input/reference_sets/main/Methyl bromide.yml | 45 +++++- input/reference_sets/main/Methyl fluoride.yml | 41 ++++- input/reference_sets/main/Methyl formate.yml | 58 ++++++- .../main/Methyl hydroperoxide.yml | 53 ++++++- input/reference_sets/main/Methyl nitrate.yml | 60 ++++++- input/reference_sets/main/Methyl nitrite.yml | 57 ++++++- .../main/Methyl propyl ether.yml | 95 ++++++++++- input/reference_sets/main/Methyl.yml | 38 ++++- .../main/Methylamidogen anion.yml | 44 ++++++ input/reference_sets/main/Methylamidogen.yml | 48 +++++- input/reference_sets/main/Methylamine.yml | 51 +++++- .../main/Methylcyclopentane.yml | 104 ++++++++++++ .../main/Methylene fluoride.yml | 45 +++++- input/reference_sets/main/Methylene.yml | 37 ++++- .../reference_sets/main/Methyleneamidogen.yml | 38 ++++- input/reference_sets/main/Methylidyne.yml | 26 ++- input/reference_sets/main/Methylium.yml | 36 ++++- .../main/Methylperoxy anion.yml | 44 ++++++ input/reference_sets/main/Methylperoxy.yml | 48 +++++- input/reference_sets/main/Methylthiirane.yml | 68 +++++++- input/reference_sets/main/Nitrate.yml | 36 ++++- input/reference_sets/main/Nitric acid.yml | 39 +++++ input/reference_sets/main/Nitric oxide.yml | 32 +++- input/reference_sets/main/Nitrilomethyl.yml | 24 +++ input/reference_sets/main/Nitrite.yml | 31 +++- input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 31 +++- input/reference_sets/main/Nitromethane.yml | 53 ++++++- input/reference_sets/main/Nitronium.yml | 35 ++++- input/reference_sets/main/Nitrooxidanyl.yml | 38 ++++- .../reference_sets/main/Nitrosyl chloride.yml | 31 +++- .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 34 ++++ input/reference_sets/main/Nitrous oxide.yml | 31 +++- input/reference_sets/main/Nitroxyl.yml | 40 ++++- input/reference_sets/main/Nitryl chloride.yml | 36 ++++- input/reference_sets/main/Octasulfur.yml | 62 +++++++- .../main/Orthodifluorobenzene.yml | 76 ++++++++- input/reference_sets/main/Oxetane.yml | 66 +++++++- input/reference_sets/main/Oxirane.yml | 51 +++++- input/reference_sets/main/Oxoethenyl.yml | 36 ++++- input/reference_sets/main/Oxomethylium.yml | 35 ++++- input/reference_sets/main/Oxonium.yml | 36 ++++- .../reference_sets/main/Oxygen difluoride.yml | 33 +++- input/reference_sets/main/Ozone.yml | 31 +++- .../main/Peroxyhypochlorous acid.yml | 34 ++++ .../main/Peroxynitrous acid.yml | 41 ++++- input/reference_sets/main/Phenide.yml | 71 ++++++++- input/reference_sets/main/Phenol.yml | 81 +++++++++- input/reference_sets/main/Phenolate.yml | 4 +- input/reference_sets/main/Phenoxy.yml | 76 ++++++++- input/reference_sets/main/Phenyl.yml | 75 ++++++++- input/reference_sets/main/Phenylethene.yml | 100 +++++++++++- input/reference_sets/main/Phenylium.yml | 71 ++++++++- input/reference_sets/main/Phosgene.yml | 36 ++++- input/reference_sets/main/Piperidine.yml | 101 +++++++++++- .../reference_sets/main/Propadienylidene.yml | 45 +++++- input/reference_sets/main/Propanamide.yml | 76 ++++++++- input/reference_sets/main/Propane.yml | 75 ++++++++- input/reference_sets/main/Propene.yml | 61 +++++++- input/reference_sets/main/Propionaldehyde.yml | 66 +++++++- input/reference_sets/main/Propyl.yml | 66 +++++++- input/reference_sets/main/Propylene oxide.yml | 68 +++++++- input/reference_sets/main/Propyne.yml | 53 ++++++- input/reference_sets/main/Propynylidene.yml | 2 +- input/reference_sets/main/Pyridine.yml | 73 ++++++++- input/reference_sets/main/Pyrrolidine.yml | 86 +++++++++- .../main/S-Ethyl thioacetate.yml | 86 +++++++++- .../main/S-Isopropyl thioacetate.yml | 103 +++++++++++- input/reference_sets/main/Succinic acid.yml | 88 ++++++++++- input/reference_sets/main/Succinonitrile.yml | 70 ++++++++- input/reference_sets/main/Sulfanyl.yml | 28 +++- .../main/Sulfur Hexafluoride.yml | 49 ++++++ input/reference_sets/main/Sulfur dioxide.yml | 33 +++- input/reference_sets/main/Sulfur monoxide.yml | 26 ++- input/reference_sets/main/Sulfur trioxide.yml | 4 +- input/reference_sets/main/Sulfuric acid.yml | 55 ++++++- .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 41 ++++- .../main/Tetrafluoroethylene.yml | 46 +++++- .../main/Tetrafluoromethane.yml | 47 +++++- .../main/Tetrahydro-2-methylthiophene.yml | 98 +++++++++++- .../main/Tetrahydro-2H-pyran.yml | 98 +++++++++++- .../main/Tetrahydro-2H-thiopyran.yml | 100 +++++++++++- .../main/Tetrahydro-3-methylthiophene.yml | 100 +++++++++++- input/reference_sets/main/Tetrahydrofuran.yml | 81 +++++++++- .../main/Tetrahydrothiophene.yml | 83 +++++++++- .../main/Tetramethylthiourea.yml | 118 +++++++++++++- input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thiirane.yml | 51 +++++- input/reference_sets/main/Thioacetamide.yml | 61 +++++++- input/reference_sets/main/Thiophene.yml | 63 +++++++- input/reference_sets/main/Thiourea.yml | 56 ++++++- input/reference_sets/main/Toluene.yml | 91 ++++++++++- input/reference_sets/main/Trichloromethyl.yml | 34 ++++ input/reference_sets/main/Trifluoromethyl.yml | 40 ++++- input/reference_sets/main/Trimethylamine.yml | 4 +- .../reference_sets/main/Trimethylthiirane.yml | 94 +++++++++++ input/reference_sets/main/Trioxidane.yml | 43 ++++- input/reference_sets/main/Trioxidanyl.yml | 36 ++++- input/reference_sets/main/Vinoxide.yml | 46 +++++- input/reference_sets/main/Vinoxy.yml | 46 +++++- input/reference_sets/main/Vinyl anion.yml | 43 ++++- input/reference_sets/main/Vinyl bromide.yml | 48 +++++- input/reference_sets/main/Vinyl chloride.yml | 44 ++++++ input/reference_sets/main/Vinyl ether.yml | 75 ++++++++- input/reference_sets/main/Vinyl fluoride.yml | 50 +++++- input/reference_sets/main/Vinyl.yml | 43 ++++- input/reference_sets/main/Vinylidene.yml | 46 +++++- input/reference_sets/main/Water.yml | 31 +++- .../main/cis-12-Dichloroethene.yml | 48 +++++- input/reference_sets/main/cyclohexene.yml | 96 +++++++++++- .../main/gammaButyrolactone.yml | 4 +- input/reference_sets/main/iso-Butane.yml | 88 ++++++++++- input/reference_sets/main/iso-Butyl.yml | 81 +++++++++- input/reference_sets/main/iso-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/iso-Propyl.yml | 70 ++++++++- input/reference_sets/main/meta-Xylene.yml | 2 +- input/reference_sets/main/n-Butane.yml | 90 ++++++++++- input/reference_sets/main/n-Butyl.yml | 81 +++++++++- input/reference_sets/main/n-Heptane.yml | 129 +++++++++++++++ input/reference_sets/main/n-Hexane.yml | 116 +++++++++++++- input/reference_sets/main/n-Octane.yml | 148 +++++++++++++++++- input/reference_sets/main/n-Pentane.yml | 105 ++++++++++++- input/reference_sets/main/neo-Pentane.yml | 2 +- input/reference_sets/main/o-Benzyne.yml | 70 ++++++++- input/reference_sets/main/sec-Butyl.yml | 83 +++++++++- input/reference_sets/main/t-Butyl.yml | 2 +- input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 417 files changed, 23669 insertions(+), 639 deletions(-) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index a348dcffd7..09f44bb62b 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.355478338135704 + value: 48.35547833813569 class: ThermoData xyz_dict: coords: @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.530009813245705 + value: 48.53000981324569 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - N - N - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.384418713576075 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.175547 + - -0.661988 + - -0.0 + - - 0.590111 + - 0.191579 + - -0.0 + - - -0.590111 + - -0.191579 + - 0.0 + - - -1.175547 + - 0.661988 + - 0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -317,7 +351,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.01406530253314 + value: 45.01406530253313 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index 2f95e4281e..af98e15af7 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -312,7 +312,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.38363772577389 + value: 40.38363772577388 class: ThermoData xyz_dict: coords: @@ -424,6 +424,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.73150389796642 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.190921 + - -0.185529 + - -0.034126 + - - -0.096434 + - 0.468782 + - 0.130649 + - - -1.25687 + - -0.259474 + - -0.097573 + - - 1.387745 + - -0.502312 + - -1.069249 + - - 1.225615 + - -1.074576 + - 0.601563 + - - 1.98927 + - 0.486697 + - 0.28688 + - - -0.120192 + - 1.410715 + - -0.235226 + - - -2.187667 + - 0.292129 + - -0.0564 + - - -1.252062 + - -1.287966 + - 0.244242 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -489,7 +548,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.29331097114429 + value: 34.29331097114427 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 7c1e834d4c..7da1bd0d47 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -783,6 +783,115 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.28644434739089 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.652125 + - -0.517451 + - -0.039572 + - - 1.314395 + - 0.627804 + - 0.424125 + - - 0.004055 + - 0.142463 + - -0.781813 + - - -1.19988 + - 1.090507 + - -0.614835 + - - -2.085638 + - 0.460912 + - 0.492578 + - - -1.60722 + - -1.010932 + - 0.643012 + - - -0.609358 + - -1.24081 + - -0.509435 + - - 2.926091 + - -0.391512 + - -1.089046 + - - 2.383412 + - -1.557073 + - 0.152681 + - - 3.511149 + - -0.25876 + - 0.580911 + - - 0.447798 + - 0.216979 + - -1.777426 + - - -1.743434 + - 1.117212 + - -1.564475 + - - -0.899437 + - 2.11637 + - -0.39173 + - - -3.142193 + - 0.516913 + - 0.220908 + - - -1.973767 + - 0.999587 + - 1.435542 + - - -2.434119 + - -1.723689 + - 0.610079 + - - -1.103576 + - -1.145783 + - 1.602101 + - - -1.141748 + - -1.558651 + - -1.414683 + - - 0.130444 + - -2.012633 + - -0.28773 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -898,7 +1007,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.208548253922288 + value: -15.208548253922284 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index 20b5eea9c5..79b687e194 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.623110993742424 + value: -14.62311099374242 class: ThermoData xyz_dict: coords: @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.087336082230847 + value: -8.087336082230843 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.865839577849297 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.850008 + - -0.545779 + - 0.26946 + - - 0.954884 + - 0.430796 + - -0.48994 + - - -0.715875 + - 0.670918 + - 0.222089 + - - -1.487235 + - -0.937377 + - -0.14988 + - - 1.976926 + - -0.231964 + - 1.307712 + - - 2.838857 + - -0.597147 + - -0.198112 + - - 1.435166 + - -1.556568 + - 0.271199 + - - 0.842137 + - 0.135548 + - -1.537049 + - - 1.390865 + - 1.432944 + - -0.485524 + - - -1.479357 + - -1.134431 + - -1.22384 + - - -1.001846 + - -1.75506 + - 0.384155 + - - -2.522532 + - -0.868471 + - 0.186372 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index f411a57ff7..76ec4119c8 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.11559521875533 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.793741 + - 0.684043 + - 0.000701 + - - -0.481737 + - -0.031254 + - -0.318424 + - - -0.476432 + - -1.353909 + - 0.234386 + - - 0.736106 + - 0.687497 + - 0.258685 + - - 2.065712 + - 0.026806 + - -0.112476 + - - -1.932804 + - 0.752737 + - 1.082976 + - - -2.647002 + - 0.139198 + - -0.416717 + - - -1.807921 + - 1.693949 + - -0.419838 + - - -0.36431 + - -0.092272 + - -1.41243 + - - -1.206138 + - -1.843357 + - -0.156803 + - - 0.624317 + - 0.714954 + - 1.348689 + - - 0.721252 + - 1.726326 + - -0.08914 + - - 2.220441 + - 0.033073 + - -1.196364 + - - 2.907789 + - 0.551598 + - 0.346434 + - - 2.082881 + - -1.011246 + - 0.223037 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -823,7 +912,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -64.95885804740392 + value: -64.9588580474039 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 44935cd743..cf7bf3b013 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.617293316915995 + value: 3.617293316915994 class: ThermoData xyz_dict: coords: @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.331458585181217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.067663 + - -0.684943 + - 0.053957 + - - 1.306458 + - 0.605997 + - 0.158845 + - - 0.016546 + - 0.823142 + - -0.106992 + - - -1.018058 + - -0.166734 + - -0.568459 + - - -2.191376 + - -0.295668 + - 0.417729 + - - 2.52564 + - -0.943254 + - 1.015316 + - - 1.443853 + - -1.524455 + - -0.255431 + - - 2.888091 + - -0.59399 + - -0.667054 + - - 1.896967 + - 1.458077 + - 0.490632 + - - -0.357331 + - 1.836986 + - 0.031901 + - - -1.410969 + - 0.160996 + - -1.539784 + - - -0.571921 + - -1.150045 + - -0.736281 + - - -2.672878 + - 0.672311 + - 0.586074 + - - -2.951068 + - -0.984619 + - 0.038154 + - - -1.848093 + - -0.66761 + - 1.386735 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index fd196ff9d4..bc58e19f85 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.983737770517095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.096275 + - -0.577098 + - 0.16653 + - - 1.79307 + - 0.169023 + - 0.46521 + - - 0.876003 + - 0.283096 + - -0.756587 + - - -0.441958 + - 1.020266 + - -0.494834 + - - -1.621017 + - 0.188589 + - 0.638177 + - - -2.227701 + - -1.1554 + - -0.432275 + - - 3.732263 + - -0.63598 + - 1.053788 + - - 3.670641 + - -0.078678 + - -0.620917 + - - 2.898452 + - -1.600721 + - -0.166938 + - - 2.02402 + - 1.176553 + - 0.832961 + - - 1.253885 + - -0.335895 + - 1.272418 + - - 1.404635 + - 0.820046 + - -1.555603 + - - 0.668289 + - -0.716747 + - -1.155169 + - - -0.248331 + - 1.987611 + - -0.022192 + - - -0.968639 + - 1.222111 + - -1.431666 + - - -2.683657 + - -0.754529 + - -1.339841 + - - -1.435042 + - -1.85818 + - -0.692114 + - - -2.99001 + - -1.686486 + - 0.13916 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -857,7 +961,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.15678547423593 + value: -25.156785474235924 class: ThermoData xyz_dict: coords: @@ -961,7 +1065,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.222585713969462 + value: -21.222585713969455 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index b41b56fd8f..222f3afcd2 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.7523892549177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.378581 + - -0.19864 + - 0.096735 + - - 0.758364 + - 0.65918 + - -0.056152 + - - -0.459418 + - -0.26047 + - 0.021942 + - - -1.786637 + - 0.508685 + - -0.035402 + - - -3.01076 + - -0.409039 + - 0.033885 + - - 2.274058 + - -0.940818 + - -1.019376 + - - 0.756881 + - 1.244078 + - -0.978316 + - - 0.758064 + - 1.369122 + - 0.775341 + - - -0.421779 + - -0.982425 + - -0.802558 + - - -0.407728 + - -0.846087 + - 0.945695 + - - -1.825246 + - 1.100456 + - -0.957788 + - - -1.822733 + - 1.228765 + - 0.790846 + - - -3.017334 + - -0.989685 + - 0.961264 + - - -3.021597 + - -1.117559 + - -0.8 + - - -3.940358 + - 0.164794 + - -0.005767 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -823,7 +912,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.892702671152435 + value: -18.892702671152428 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 8902c028c6..d04a192f17 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.5373363598832561 + value: 1.5373363598832557 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.151986232801654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.454148 + - -0.574928 + - -1.4e-05 + - - 0.639121 + - 0.718479 + - -4.1e-05 + - - -0.858187 + - 0.556538 + - -1.0e-06 + - - -1.536964 + - -0.587281 + - 5.5e-05 + - - 1.238609 + - -1.182034 + - -0.883537 + - - 2.524493 + - -0.354836 + - -4.5e-05 + - - 1.238647 + - -1.181973 + - 0.883561 + - - 0.917584 + - 1.328347 + - -0.870084 + - - 0.917623 + - 1.328409 + - 0.869946 + - - -1.417714 + - 1.490909 + - -2.2e-05 + - - -2.621074 + - -0.59601 + - 7.9e-05 + - - -1.045876 + - -1.554175 + - 7.8e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -611,7 +685,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.388023068551478 + value: 1.3880230685514776 class: ThermoData xyz_dict: coords: @@ -685,7 +759,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.815595913085927 + value: 4.815595913085926 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index 6666abae3f..867a6139d3 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.30108341940729 + value: 43.30108341940728 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 49.116918995780786 + value: 49.11691899578077 class: ThermoData xyz_dict: coords: @@ -459,13 +459,77 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.83909300998764 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.581957 + - -0.490403 + - -2.0e-06 + - - 0.541991 + - 0.644234 + - -4.7e-05 + - - -0.836724 + - 0.160373 + - -1.0e-06 + - - -1.963678 + - -0.256867 + - 3.8e-05 + - - 1.467462 + - -1.121872 + - 0.883422 + - - 1.467439 + - -1.121964 + - -0.883358 + - - 2.594019 + - -0.078104 + - -3.7e-05 + - - 0.694089 + - 1.284653 + - 0.875936 + - - 0.694062 + - 1.284559 + - -0.876104 + - - -2.961722 + - -0.62016 + - 7.2e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.17736715972446 + value: 45.177367159724454 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index bf7d59580b..7e101fcefb 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -388,6 +388,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.689979613080224 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.225855 + - -0.159886 + - -0.008369 + - - -0.094441 + - 0.510275 + - 0.098295 + - - -1.169708 + - -0.343384 + - 0.001921 + - - 1.405772 + - -0.578418 + - -1.012279 + - - 1.29586 + - -0.991163 + - 0.700793 + - - 2.031752 + - 0.545282 + - 0.207716 + - - -0.238234 + - 1.521234 + - -0.278419 + - - -1.981061 + - 0.172158 + - 0.026577 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -448,7 +502,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.293703909845414 + value: -13.29370390984541 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 64665366a3..97851c9452 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -567,6 +567,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.442664295774717 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.073228 + - -5.0e-06 + - 0.025082 + - - -0.623275 + - -1.8e-05 + - -0.039324 + - - 0.175858 + - -1.118534 + - -0.014037 + - - 1.490882 + - -0.710944 + - 0.015488 + - - 1.490884 + - 0.710921 + - 0.015248 + - - 0.175861 + - 1.118504 + - -0.014415 + - - -2.432497 + - 0.000187 + - 1.059128 + - - -2.462321 + - 0.88396 + - -0.482299 + - - -2.462321 + - -0.884158 + - -0.481971 + - - -0.257666 + - -2.106029 + - -0.022549 + - - 2.352896 + - -1.35976 + - 0.022629 + - - 2.3529 + - 1.359737 + - 0.02217 + - - -0.257661 + - 2.105997 + - -0.023261 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index bbdd016292..20752b3fa5 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.747669605756313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.253926 + - 0.031439 + - 0.034543 + - - 0.757711 + - 0.074394 + - 0.000126 + - - -0.023598 + - 1.156478 + - 0.02244 + - - -1.491922 + - 0.820214 + - -0.08358 + - - -1.516239 + - -0.711977 + - 0.156913 + - - -0.071164 + - -1.190436 + - -0.124962 + - - 2.654337 + - -0.454552 + - -0.863244 + - - 2.685722 + - 1.032486 + - 0.099365 + - - 2.612663 + - -0.551572 + - 0.890852 + - - 0.343141 + - 2.176749 + - 0.068203 + - - -1.878442 + - 1.081698 + - -1.07823 + - - -2.11 + - 1.364149 + - 0.638193 + - - -2.26074 + - -1.225328 + - -0.45512 + - - -1.764813 + - -0.908985 + - 1.203278 + - - 0.033248 + - -1.609498 + - -1.135603 + - - 0.254048 + - -1.975196 + - 0.567004 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index d92fb77c3c..48e704fdcd 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.29303473495889 + value: 62.29303473495887 class: ThermoData xyz_dict: coords: @@ -70,7 +70,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.04496940545483 + value: 62.044969405454815 class: ThermoData xyz_dict: coords: @@ -124,7 +124,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.02174834674436 + value: 61.021748346744346 class: ThermoData xyz_dict: coords: @@ -388,6 +388,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.78046974706492 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.270265 + - -0.076849 + - 5.8e-05 + - - -0.126623 + - 0.377227 + - 0.000193 + - - -1.34369 + - -0.101175 + - -2.9e-05 + - - 1.806446 + - 0.286675 + - 0.882282 + - - 1.328335 + - -1.176568 + - -0.000362 + - - 1.806494 + - 0.287351 + - -0.881859 + - - -1.53568 + - -1.17943 + - -0.000454 + - - -2.222215 + - 0.538626 + - 0.000193 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index 9ddf82f409..e50dae6350 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.507485560668407 + value: -24.5074855606684 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.740956578675966 + value: -25.74095657867596 class: ThermoData xyz_dict: coords: @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.7482500442904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.726591 + - -0.149454 + - -0.00967 + - - 2.373333 + - 0.565259 + - 0.040139 + - - 1.179945 + - -0.395246 + - -0.027144 + - - -0.177276 + - 0.319216 + - 0.027223 + - - -1.355974 + - -0.65028 + - -0.049957 + - - -3.010446 + - 0.14053 + - 0.098972 + - - 4.555143 + - 0.562102 + - 0.039902 + - - 3.837134 + - -0.846301 + - 0.82697 + - - 3.837219 + - -0.723867 + - -0.934694 + - - 2.30692 + - 1.28062 + - -0.788324 + - - 2.306391 + - 1.158387 + - 0.959878 + - - 1.246722 + - -1.111909 + - 0.801544 + - - 1.245497 + - -0.988028 + - -0.948602 + - - -0.244811 + - 1.036827 + - -0.798998 + - - -0.255029 + - 0.903946 + - 0.949568 + - - -1.327528 + - -1.357614 + - 0.783238 + - - -1.329362 + - -1.236769 + - -0.970694 + - - -2.934869 + - 0.884109 + - -1.018538 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 153c925c0b..40e0ae38c1 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -74.68547778041808 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.948155 + - -0.515125 + - -0.101917 + - - 1.787901 + - 0.409695 + - 0.276891 + - - 0.43261 + - -0.077696 + - -0.246046 + - - -0.731274 + - 0.846959 + - 0.125731 + - - -2.089402 + - 0.330004 + - -0.325909 + - - -2.352495 + - -0.893063 + - 0.363091 + - - 3.899573 + - -0.146463 + - 0.291442 + - - 3.048438 + - -0.599244 + - -1.188696 + - - 2.792701 + - -1.523683 + - 0.293508 + - - 1.738553 + - 0.504055 + - 1.368432 + - - 1.985377 + - 1.418741 + - -0.106215 + - - 0.480233 + - -0.175048 + - -1.339108 + - - 0.224096 + - -1.078745 + - 0.143776 + - - -0.576256 + - 1.840239 + - -0.313259 + - - -0.763308 + - 0.983337 + - 1.212963 + - - -2.083626 + - 0.171959 + - -1.415121 + - - -2.863355 + - 1.077139 + - -0.09918 + - - -3.181082 + - -1.251733 + - 0.033774 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index dc8938f781..77558a3087 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -389,7 +389,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.271886690184997 + value: -11.271886690184996 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.798441134767682 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.420992 + - -0.075539 + - -0.007024 + - - 1.005462 + - 0.508017 + - 0.070167 + - - -0.072972 + - -0.564768 + - -0.079451 + - - -1.797502 + - 0.052475 + - 0.086908 + - - 3.173755 + - 0.710019 + - 0.097037 + - - 2.592732 + - -0.80717 + - 0.788341 + - - 2.594962 + - -0.577465 + - -0.963694 + - - 0.874785 + - 1.26198 + - -0.713796 + - - 0.862451 + - 1.026646 + - 1.022694 + - - 0.016836 + - -1.312337 + - 0.713455 + - - 0.021599 + - -1.092703 + - -1.030866 + - - -1.785476 + - 0.856716 + - -0.990389 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index c9e6339e8a..1d41af83e0 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.033888906623204 + value: -58.03388890662319 class: ThermoData xyz_dict: coords: @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.79286690363845 + value: -59.79286690363843 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.81113024047381 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.539968 + - -0.520662 + - -0.128884 + - - 0.634276 + - 0.64259 + - 0.283196 + - - -0.771249 + - 0.544873 + - -0.292864 + - - -1.385835 + - -0.632765 + - 0.230785 + - - 1.684532 + - -0.541751 + - -1.214102 + - - 2.525511 + - -0.438697 + - 0.336832 + - - 1.097637 + - -1.472724 + - 0.169106 + - - 1.070866 + - 1.595439 + - -0.037382 + - - 0.552251 + - 0.683686 + - 1.374661 + - - -0.719241 + - 0.503538 + - -1.391683 + - - -1.347381 + - 1.439722 + - -0.017002 + - - -2.247879 + - -0.731588 + - -0.182304 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index e00439e5e8..518532a7b7 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 65.89051711698954 + value: 65.89051711698951 class: ThermoData xyz_dict: coords: @@ -70,7 +70,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 65.60032326085665 + value: 65.60032326085663 class: ThermoData xyz_dict: coords: @@ -286,7 +286,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 69.98577860780073 + value: 69.9857786078007 class: ThermoData xyz_dict: coords: @@ -388,6 +388,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.5498808514883 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.190926 + - -0.152981 + - -0.0 + - - -0.216034 + - 0.389156 + - -1.0e-06 + - - -1.314726 + - -0.319649 + - 2.0e-06 + - - 1.739409 + - 0.196826 + - 0.880699 + - - 1.739408 + - 0.196822 + - -0.880702 + - - 1.193565 + - -1.243601 + - 2.0e-06 + - - -0.302713 + - 1.483077 + - -3.0e-06 + - - -2.380753 + - -0.14844 + - 2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index 0b1b039eca..6d9f1482c0 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -315,6 +315,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.77663466322344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.124298 + - -9.5e-05 + - 0.000286 + - - 0.342674 + - 3.0e-05 + - -3.9e-05 + - - 1.584991 + - 0.000131 + - -0.000308 + - - -1.559776 + - -0.143274 + - 1.005837 + - - -1.560173 + - 0.94219 + - -0.378377 + - - -1.560074 + - -0.799314 + - -0.626311 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index a3acd13be3..fb54b4e105 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -316,6 +316,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 121.8948176694351 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.124828 + - -0.033703 + - 0.000226 + - - -0.317956 + - 0.146545 + - -0.003959 + - - -1.548168 + - -0.068613 + - -0.00018 + - - 1.578518 + - 0.425163 + - 0.883375 + - - 1.36557 + - -1.102676 + - 0.021615 + - - 1.57925 + - 0.389638 + - -0.900123 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index b186c24a93..e3e65fc4c7 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -339,7 +339,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.62923319755701 + value: -27.629233197557003 class: ThermoData xyz_dict: coords: @@ -387,6 +387,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.022434857655945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2e-05 + - 1.733824 + - -0.146522 + - - -7.0e-06 + - 0.336154 + - 0.430851 + - - 1.481544 + - -0.570008 + - -0.066195 + - - -1.481464 + - -0.57005 + - -0.066397 + - - -0.889269 + - 2.269662 + - 0.192125 + - - 0.889233 + - 2.269686 + - 0.192244 + - - 8.5e-05 + - 1.700202 + - -1.23637 + - - -8.1e-05 + - 0.323983 + - 1.516102 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 2c6cb0c8ce..6aade3a579 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -315,6 +315,50 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.882964258918462 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -1.74483 + - 0.0 + - - -2.0e-06 + - -0.420576 + - 0.0 + - - -1.461632 + - 0.525865 + - 0.0 + - - 1.461637 + - 0.52585 + - 0.0 + - - 0.932064 + - -2.292807 + - 0.0 + - - -0.932087 + - -2.292798 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 33fb5f14ee..563d702941 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -118.96141795604903 + value: -118.961417956049 class: ThermoData xyz_dict: coords: @@ -285,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -116.10858419800623 + value: -116.1085841980062 class: ThermoData xyz_dict: coords: @@ -387,6 +387,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -124.2030768731983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.36979 + - 2.0e-06 + - 0.089144 + - - 0.066365 + - 6.0e-06 + - -0.359089 + - - 0.714572 + - -1.104652 + - 0.135952 + - - 0.714636 + - 1.104525 + - 0.136178 + - - -1.40513 + - -0.000102 + - 1.179951 + - - -1.879739 + - -0.888966 + - -0.286155 + - - -1.879692 + - 0.889069 + - -0.285983 + - - 0.201134 + - 0.000113 + - -1.444084 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -501,7 +555,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -121.20168798507557 + value: -121.20168798507554 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index 7a7095f011..62597d4dbe 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -315,6 +315,50 @@ calculated_data: - F - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.08148469925315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 1.381299 + - - 0.0 + - 0.0 + - 0.063804 + - - 1.08262 + - 0.0 + - -0.69926 + - - -1.08262 + - 0.0 + - -0.69926 + - - 0.936119 + - -0.0 + - 1.917269 + - - -0.936119 + - -0.0 + - 1.917269 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index 0a0abfc21f..c7b30285db 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.74668937722915 + value: -90.74668937722912 class: ThermoData xyz_dict: coords: @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -97.64279273136182 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.540729 + - 1.811862 + - 0.009121 + - - 0.009921 + - 0.409404 + - 0.24834 + - - -1.31916 + - 0.388343 + - -0.169394 + - - -1.998338 + - -0.830395 + - 0.104244 + - - 0.733335 + - -0.561988 + - -0.501751 + - - 1.891802 + - -1.061403 + - 0.137673 + - - -0.032761 + - 2.538255 + - 0.588227 + - - 0.446922 + - 2.04784 + - -1.052258 + - - 1.591528 + - 1.884679 + - 0.297928 + - - 0.07586 + - 0.133557 + - 1.318573 + - - -3.02928 + - -0.691842 + - -0.220281 + - - -1.988307 + - -1.053826 + - 1.18059 + - - -1.550809 + - -1.666028 + - -0.439866 + - - 2.291717 + - -1.849141 + - -0.501266 + - - 2.664664 + - -0.291643 + - 0.265446 + - - 1.658829 + - -1.487952 + - 1.124106 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 536b1baf5f..9eb7f9683f 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.5159337430607 + value: -34.515933743060685 class: ThermoData xyz_dict: coords: @@ -285,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.04269509664221 + value: -30.042695096642205 class: ThermoData xyz_dict: coords: @@ -387,13 +387,67 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.14906554478719 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.002163 + - 0.003116 + - 1.765674 + - - -0.00032 + - 0.000455 + - 0.249637 + - - -0.969354 + - 1.385132 + - -0.37659 + - - 1.685421 + - 0.146353 + - -0.371241 + - - -0.714758 + - -1.533379 + - -0.371189 + - - -1.02655 + - -0.085513 + - 2.128406 + - - 0.432055 + - 0.935147 + - 2.128392 + - - 0.586672 + - -0.838364 + - 2.131701 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.75121877668107 + value: -33.75121877668106 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index 8ab05f96b9..92e52df370 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.02578381232966 + value: 42.02578381232964 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.49886193476517 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.939373 + - -0.212259 + - -0.000201 + - - 0.694123 + - 0.174378 + - 9.4e-05 + - - -0.552564 + - 0.557583 + - 0.000386 + - - -1.74387 + - -0.368607 + - 2.0e-06 + - - 2.481545 + - -0.379059 + - -0.926544 + - - 2.481688 + - -0.380009 + - 0.925888 + - - -0.760101 + - 1.626836 + - 0.000951 + - - -1.432769 + - -1.414035 + - -0.000548 + - - -2.370509 + - -0.19536 + - 0.881102 + - - -2.370631 + - -0.19447 + - -0.880837 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index 32b962e3ef..69a8b523a5 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -545,7 +545,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.766437138873343 + value: -7.766437138873341 class: ThermoData xyz_dict: coords: @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.86217111204203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.547613 + - 0.093696 + - -0.257811 + - - 1.241702 + - 0.701921 + - 0.260791 + - - -0.029473 + - -0.028207 + - -0.213029 + - - -0.123494 + - -1.440393 + - 0.192431 + - - -1.305815 + - 0.690069 + - 0.269591 + - - -2.56634 + - 0.121902 + - -0.205431 + - - 2.668454 + - -0.941294 + - 0.074643 + - - 3.415727 + - 0.653648 + - 0.099262 + - - 2.577772 + - 0.098352 + - -1.352283 + - - 1.182221 + - 1.750936 + - -0.053757 + - - 1.250698 + - 0.712416 + - 1.35899 + - - -0.04231 + - -0.022725 + - -1.311684 + - - 0.050588 + - -1.530181 + - 1.190858 + - - 0.570558 + - -2.007907 + - -0.281103 + - - -1.263718 + - 1.745158 + - -0.01897 + - - -1.315516 + - 0.672423 + - 1.368059 + - - -2.508566 + - -0.887511 + - -0.089795 + - - -2.653638 + - 0.281589 + - -1.20573 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index 85de1044b1..6c17a9318a 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.309100751751286 + value: -12.309100751751284 class: ThermoData xyz_dict: coords: @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.802846324361438 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.773094 + - -0.716172 + - 0.00895 + - - -0.482497 + - 0.033038 + - -0.321338 + - - -0.529224 + - 1.38446 + - 0.242593 + - - 0.743385 + - -0.678191 + - 0.260812 + - - 1.972549 + - 0.040073 + - -0.107073 + - - -1.912458 + - -0.767178 + - 1.092177 + - - -1.758988 + - -1.732575 + - -0.396475 + - - -2.640302 + - -0.200655 + - -0.414146 + - - -0.362302 + - 0.036339 + - -1.421986 + - - -1.187742 + - 1.962547 + - -0.269972 + - - 0.393637 + - 1.798691 + - 0.137713 + - - 0.656111 + - -0.658112 + - 1.351503 + - - 0.734806 + - -1.732171 + - -0.056723 + - - 2.223822 + - -0.161897 + - -1.070203 + - - 2.750697 + - -0.26164 + - 0.468777 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index 5762046f8b..5e6a32dc98 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.09240406339959 + value: -32.09240406339958 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.917048182528863 + value: -28.917048182528855 class: ThermoData xyz_dict: coords: @@ -285,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.863986265408276 + value: -28.86398626540827 class: ThermoData xyz_dict: coords: @@ -387,6 +387,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.449635324608344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.486947 + - -0.580151 + - 5.1e-05 + - - -2.183467 + - 0.065283 + - 5.2e-05 + - - 0.486947 + - 0.580151 + - 5.1e-05 + - - 2.183467 + - -0.065283 + - 5.2e-05 + - - -0.381655 + - -1.195251 + - 0.890639 + - - -0.381656 + - -1.195251 + - -0.890537 + - - 0.381656 + - 1.195251 + - -0.890537 + - - 0.381655 + - 1.195251 + - 0.890639 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 5429a5d3f8..c5eb689b16 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.708594205453961 + value: 0.7085942054539608 class: ThermoData xyz_dict: coords: @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.7707801108291317 + value: 0.7707801108291314 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.089376911175053 + value: 9.08937691117505 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - C - C - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.615757604324151 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 1.878712 + - - 0.0 + - -0.0 + - 0.592363 + - - 0.0 + - -0.0 + - -0.592363 + - - 0.0 + - -0.0 + - -1.878712 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index e4eeaa60a3..30b565b9cc 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -387,6 +387,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -111.2053337119328 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.683708 + - -0.314571 + - 0.509476 + - - 1.448256 + - 0.174644 + - -0.546351 + - - -0.683708 + - 0.314571 + - 0.509476 + - - -1.448256 + - -0.174644 + - -0.546351 + - - 0.603923 + - -1.399456 + - 0.399354 + - - 1.200713 + - -0.074638 + - 1.444814 + - - -0.603923 + - 1.399456 + - 0.399354 + - - -1.200713 + - 0.074638 + - 1.444814 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -447,7 +501,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -110.08583885886326 + value: -110.08583885886323 class: ThermoData xyz_dict: coords: @@ -501,7 +555,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.22195655000567 + value: -108.22195655000564 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index aba8f90b42..0a21044911 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -77.01880745459582 + value: -77.0188074545958 class: ThermoData xyz_dict: coords: @@ -305,7 +305,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -80.70314994441048 + value: -80.70314994441046 class: ThermoData xyz_dict: coords: @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.73104173915381 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.983053 + - -0.119283 + - 0.000269 + - - 1.720934 + - 0.514502 + - 0.000231 + - - 0.643913 + - -0.40203 + - 0.000289 + - - -0.64393 + - 0.40201 + - 0.000238 + - - -1.720951 + - -0.514522 + - 0.000298 + - - -2.98307 + - 0.119263 + - 0.000256 + - - 3.120567 + - -0.747478 + - -0.891808 + - - 3.120568 + - -0.747367 + - 0.892425 + - - 3.739429 + - 0.666169 + - 0.00022 + - - 0.674696 + - -1.049424 + - 0.889095 + - - 0.674696 + - -1.049537 + - -0.888434 + - - -0.674714 + - 1.049403 + - -0.888569 + - - -0.674712 + - 1.049518 + - 0.88896 + - - -3.739446 + - -0.666189 + - 0.000308 + - - -3.120585 + - 0.747462 + - 0.892331 + - - -3.120584 + - 0.747344 + - -0.891902 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index ac7e1e6014..5041a9c27f 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.7684357654963727 + value: -2.768435765496372 class: ThermoData xyz_dict: coords: @@ -209,7 +209,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.2281006072932525 + value: -4.228100607293251 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.84660502255098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.813416 + - -0.424132 + - 0.102844 + - - 0.674174 + - 0.939975 + - -0.358467 + - - -0.674136 + - 0.939893 + - 0.358349 + - - -1.813254 + - -0.424292 + - -0.103041 + - - 1.192383 + - -1.393078 + - -0.59108 + - - 1.221789 + - 1.848038 + - -0.089872 + - - 0.54357 + - 0.939437 + - -1.44093 + - - -0.543532 + - 0.939304 + - 1.440812 + - - -1.221834 + - 1.847921 + - 0.089806 + - - -1.192131 + - -1.393221 + - 0.590827 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index 6967077b0d..0d66dcc5a6 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -315,6 +315,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.012322796683975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.235439 + - 0.014114 + - 0.0 + - - 0.115441 + - 0.008356 + - 0.0 + - - 1.384768 + - -0.142878 + - 0.0 + - - -1.81295 + - 0.022503 + - -0.924238 + - - -1.81295 + - 0.022503 + - 0.924238 + - - 2.042036 + - 0.735041 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 1322b265b7..115c85a20e 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.43866753428702 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.346949 + - -2.1e-05 + - 5.0e-06 + - - 1.707495 + - -1.2e-05 + - 2.0e-06 + - - 0.734464 + - 1.463922 + - 1.0e-06 + - - -0.850999 + - 0.701581 + - -1.0e-06 + - - -2.056664 + - 1.405258 + - -3.0e-06 + - - -3.254022 + - 0.69876 + - -5.0e-06 + - - -3.25403 + - -0.698726 + - -5.0e-06 + - - -2.056681 + - -1.405238 + - -4.0e-06 + - - -0.851007 + - -0.701574 + - -2.0e-06 + - - 0.734447 + - -1.463934 + - 0.0 + - - -2.056725 + - 2.488714 + - -2.0e-06 + - - -4.192666 + - 1.239691 + - -6.0e-06 + - - -4.19268 + - -1.239647 + - -7.0e-06 + - - -2.056753 + - -2.488694 + - -4.0e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index b7aad238b8..8a2ff944a8 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -209,7 +209,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.338211314920443 + value: 28.338211314920436 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.58534209521002 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.844582 + - -0.114226 + - -0.0 + - - 0.609669 + - 0.397878 + - -0.0 + - - -0.60967 + - -0.39789 + - -0.0 + - - -1.844583 + - 0.114214 + - -0.0 + - - 2.723629 + - 0.518898 + - -0.0 + - - 2.012692 + - -1.186701 + - -0.0 + - - 0.479986 + - 1.478389 + - -0.0 + - - -0.479987 + - -1.478402 + - -0.0 + - - -2.72363 + - -0.518911 + - -0.0 + - - -2.012693 + - 1.186688 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index 7634e95565..879afb22c8 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 123.0659641294348 + value: 123.06596412943478 class: ThermoData xyz_dict: coords: @@ -277,7 +277,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 123.0335974873532 + value: 123.03359748735318 class: ThermoData xyz_dict: coords: @@ -315,6 +315,50 @@ calculated_data: - C - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 101.54377315342593 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.889133 + - - 0.0 + - 0.0 + - 0.68263 + - - 0.0 + - 0.0 + - -0.68263 + - - 0.0 + - 0.0 + - -1.889133 + - - 0.0 + - 0.0 + - 2.95152 + - - 0.0 + - 0.0 + - -2.95152 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index 2fd4dbdf20..7e9a5a3379 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.392760537281536 + value: 28.39276053728153 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.06762365050018 + value: 40.06762365050017 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.1568328165465592 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.333416 + - 4.8e-05 + - -2.2e-05 + - - 0.697914 + - 1.4e-05 + - -5.0e-06 + - - -0.268275 + - 1.473216 + - 0.063132 + - - -1.887027 + - 0.697562 + - -0.306433 + - - -1.886992 + - -0.697639 + - 0.306477 + - - -0.268216 + - -1.473227 + - -0.063122 + - - -2.667822 + - 1.326308 + - 0.125734 + - - -2.015277 + - 0.65888 + - -1.389464 + - - -2.667771 + - -1.326417 + - -0.125673 + - - -2.015221 + - -0.658963 + - 1.389511 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index 412cd7e582..ef7b578955 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -567,6 +567,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.986608632328327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.060067 + - -0.610094 + - 0.237998 + - - -1.03226 + - 0.510922 + - -0.800321 + - - -0.00143 + - 1.349173 + - -0.04324 + - - 1.029072 + - 0.566942 + - 0.773485 + - - 2.139298 + - -0.528432 + - -0.207522 + - - -2.671536 + - 0.347958 + - 0.956677 + - - -0.536469 + - -0.158197 + - -1.506751 + - - -1.696438 + - 1.153576 + - -1.37904 + - - -0.522425 + - 2.033815 + - 0.637901 + - - 0.521557 + - 1.973665 + - -0.776592 + - - 0.550297 + - -0.037137 + - 1.543542 + - - 1.705788 + - 1.261781 + - 1.273981 + - - 1.307101 + - -1.579268 + - -0.297811 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index 6a20161ac3..5170b86332 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.12465433339835 + value: 58.12465433339833 class: ThermoData xyz_dict: coords: @@ -423,6 +423,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.23524176334896 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.230595 + - 0.606599 + - 0.0 + - - 0.08474 + - 1.290203 + - 0.0 + - - -1.140674 + - 0.762323 + - 0.0 + - - -1.159768 + - -0.571818 + - 0.0 + - - -0.089906 + - -1.369121 + - -0.0 + - - 1.075048 + - -0.718587 + - -0.0 + - - 0.155926 + - 2.374191 + - 0.0 + - - -2.134125 + - -1.05216 + - 0.0 + - - 1.978216 + - -1.322231 + - -0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index 49780afe80..c25942bfc6 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -389,7 +389,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -97.12025196045671 + value: -97.12025196045668 class: ThermoData xyz_dict: coords: @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -119.37799860398698 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.250093 + - -1.323678 + - 0.257643 + - - -1.010609 + - -0.869111 + - -0.183653 + - - -1.271141 + - 0.445378 + - 0.257912 + - - -0.247246 + - 1.309727 + - -0.184016 + - - 1.021544 + - 0.8783 + - 0.257284 + - - 1.258011 + - -0.440736 + - -0.184252 + - - -1.765237 + - -1.518118 + - 0.25335 + - - -1.052167 + - -0.904657 + - -1.286933 + - - -0.257622 + - 1.363113 + - -1.287304 + - - -0.431837 + - 2.287902 + - 0.25273 + - - 1.309114 + - -0.458811 + - -1.287547 + - - 2.197555 + - -0.769821 + - 0.252333 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index 218685d551..faa07c98e3 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.4324796296454 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.691815 + - 0.346713 + - 0.299523 + - - -1.318206 + - 0.155177 + - -0.91427 + - - -0.371951 + - -1.023647 + - -0.667178 + - - 0.37165 + - -1.018799 + - 0.674273 + - - 1.317903 + - 0.161782 + - 0.91284 + - - 2.691511 + - 0.344545 + - -0.302305 + - - -3.3102 + - -0.815059 + - 0.024159 + - - -1.751671 + - 0.090882 + - -1.913051 + - - -0.788184 + - 1.109157 + - -0.865071 + - - 0.358131 + - -1.034175 + - -1.484181 + - - -0.939935 + - -1.956776 + - -0.746597 + - - 0.939637 + - -1.951329 + - 0.760434 + - - -0.358431 + - -1.023425 + - 1.491332 + - - 0.787878 + - 1.11538 + - 0.856749 + - - 1.751368 + - 0.104707 + - 1.91206 + - - 3.309899 + - -0.815206 + - -0.018553 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index e32f7da0a8..cd01aaf5a6 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.185997720655095 + value: -58.18599772065508 class: ThermoData xyz_dict: coords: @@ -531,13 +531,87 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -88.81031445463941 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.720421 + - 2.0e-06 + - -0.0 + - - 1.368396 + - 1.0e-06 + - -0.0 + - - 0.696419 + - 1.213519 + - -0.0 + - - -0.696421 + - 1.213518 + - -0.0 + - - -1.368396 + - -1.0e-06 + - -0.0 + - - -2.720421 + - -2.0e-06 + - -0.0 + - - -0.696419 + - -1.213519 + - -0.0 + - - 0.696421 + - -1.213518 + - -0.0 + - - 1.260075 + - 2.137694 + - -0.0 + - - -1.260078 + - 2.137692 + - -0.0 + - - -1.260075 + - -2.137694 + - -0.0 + - - 1.260078 + - -2.137692 + - -0.0 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -69.03060535531297 + value: -69.03060535531294 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 53c891d90e..bedd3fd23d 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -603,13 +603,97 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.48151517125945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000523 + - -1.383748 + - -0.288103 + - - -1.172569 + - -0.736195 + - 0.197053 + - - -1.173131 + - 0.735302 + - -0.197039 + - - -0.000526 + - 1.383748 + - 0.288103 + - - 1.172565 + - 0.736195 + - -0.197053 + - - 1.173128 + - -0.735302 + - 0.197039 + - - -1.223858 + - -0.824016 + - 1.293002 + - - -2.024355 + - -1.262137 + - -0.239582 + - - -1.2245 + - 0.823085 + - -1.292988 + - - -2.025312 + - 1.260596 + - 0.239606 + - - 1.223855 + - 0.824016 + - -1.293003 + - - 2.024352 + - 1.262137 + - 0.239582 + - - 1.224497 + - -0.823084 + - 1.292988 + - - 2.025309 + - -1.260596 + - -0.239606 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -73.18418332857081 + value: -73.18418332857078 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index 5583030aeb..4f2639eb60 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.889379638652883 + value: 21.889379638652876 class: ThermoData xyz_dict: coords: @@ -493,7 +493,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.995496888307436 + value: 33.99549688830743 class: ThermoData xyz_dict: coords: @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.36980291048673 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.871061 + - -0.597391 + - -0.012266 + - - 1.933132 + - 0.336094 + - 0.117645 + - - 0.573056 + - 0.294464 + - -0.519078 + - - -0.573055 + - 0.294384 + - 0.51913 + - - -1.933131 + - 0.336123 + - -0.117586 + - - -2.871064 + - -0.597377 + - 0.012173 + - - 2.710595 + - -1.483301 + - -0.619795 + - - 3.83384 + - -0.510378 + - 0.478781 + - - 2.138818 + - 1.206969 + - 0.739543 + - - 0.451393 + - 1.169153 + - -1.171963 + - - 0.485022 + - -0.589897 + - -1.157652 + - - -0.485026 + - -0.590081 + - 1.157561 + - - -0.451388 + - 1.168966 + - 1.172156 + - - -2.138812 + - 1.2071 + - -0.739344 + - - -3.833844 + - -0.51028 + - -0.47886 + - - -2.710604 + - -1.483387 + - 0.619559 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index cc83dd016e..5c8d43df55 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 50.28364867458244 + value: 50.28364867458243 class: ThermoData xyz_dict: coords: @@ -387,13 +387,67 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.39058405119271 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.442553 + - -1.105573 + - -0.0 + - - -1.118154 + - 0.030188 + - -0.0 + - - -0.35639 + - 1.161404 + - -0.0 + - - 0.871858 + - 0.684004 + - 0.0 + - - 0.839046 + - -0.666364 + - 0.0 + - - -2.196874 + - 0.045977 + - -0.0 + - - 1.785619 + - 1.258121 + - 0.0 + - - 1.597922 + - -1.329512 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.2919547421315 + value: 44.29195474213149 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index 0db20501f0..d4d6406b5a 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.2095450745498 + value: 36.20954507454979 class: ThermoData xyz_dict: coords: @@ -423,6 +423,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.231088507635146 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.999524 + - 0.518889 + - 0.0 + - - -0.104084 + - 1.228276 + - 0.0 + - - -1.129228 + - 0.309192 + - 0.0 + - - -0.634363 + - -0.968384 + - 0.0 + - - 0.736938 + - -0.821815 + - 0.0 + - - 2.005159 + - 0.911051 + - 0.0 + - - -2.16215 + - 0.620396 + - 0.0 + - - -1.109423 + - -1.934891 + - 0.0 + - - 1.414505 + - -1.566931 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -547,7 +606,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.458626241814564 + value: 32.45862624181455 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 555dd5c73e..44954c8f7d 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -311,7 +311,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.99501162781044 + value: 53.995011627810435 class: ThermoData xyz_dict: coords: @@ -423,6 +423,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.09271659589483 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.005896 + - 0.411442 + - 0.0 + - - -0.082824 + - 1.205036 + - 0.0 + - - -1.104814 + - 0.35516 + - 0.0 + - - -0.673363 + - -0.990363 + - 0.0 + - - 0.703323 + - -0.912208 + - 0.0 + - - 1.918555 + - 0.836054 + - 0.0 + - - -2.114597 + - 0.737201 + - 0.0 + - - -1.27601 + - -1.88344 + - 0.0 + - - 1.467272 + - -1.673004 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index 62dc25437f..a43149ca5e 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.112491252591667 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.962117 + - -1.511901 + - 0.282827 + - - -0.724517 + - -0.141344 + - -0.352101 + - - -1.916862 + - 0.796529 + - -0.147224 + - - 0.768419 + - 0.711209 + - 0.32428 + - - 2.1073 + - -0.356398 + - -0.296637 + - - -0.1156 + - -2.185499 + - 0.133515 + - - -1.131961 + - -1.414271 + - 1.358237 + - - -1.84309 + - -1.986789 + - -0.162977 + - - -0.547619 + - -0.259722 + - -1.426155 + - - -2.088691 + - 0.984461 + - 0.916751 + - - -1.759534 + - 1.757071 + - -0.64209 + - - -2.824311 + - 0.343519 + - -0.557168 + - - 3.04277 + - 0.12985 + - -0.016896 + - - 2.082274 + - -1.348752 + - 0.155173 + - - 2.068186 + - -0.439301 + - -1.384637 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index 4439842c4c..a8eefb5d66 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -187,6 +187,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.741245164514254 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0897 + - -0.126208 + - 0.018046 + - - -0.518317 + - 1.004557 + - -0.287551 + - - -1.744117 + - 0.383623 + - 0.356307 + - - -2.106976 + - -0.85387 + - -0.219687 + - - -0.617815 + - 1.065338 + - -1.36865 + - - -0.274384 + - 1.977381 + - 0.134951 + - - -2.587479 + - 1.060696 + - 0.18267 + - - -1.595793 + - 0.304399 + - 1.441317 + - - -1.370663 + - -1.461661 + - -0.08156 + isotopes: + - 79 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Br + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index 0716853118..87f204d85d 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -556,7 +556,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.630349399469882 + value: -13.630349399469878 class: ThermoData xyz_dict: coords: @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.05972169849625 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.230664 + - 1.557173 + - 0.01375 + - - 0.243777 + - 0.435479 + - 0.341332 + - - 0.981845 + - -1.231263 + - 0.001423 + - - -1.118488 + - 0.639883 + - -0.338854 + - - -2.222557 + - -0.312814 + - 0.121754 + - - 2.184661 + - 1.405824 + - 0.520804 + - - 1.423603 + - 1.605712 + - -1.062347 + - - 0.822296 + - 2.525279 + - 0.322906 + - - 0.093451 + - 0.399875 + - 1.425963 + - - 1.214593 + - -1.027769 + - -1.308127 + - - -0.986746 + - 0.56451 + - -1.424781 + - - -1.429251 + - 1.673935 + - -0.141658 + - - -2.400193 + - -0.217703 + - 1.197756 + - - -1.959234 + - -1.352265 + - -0.083096 + - - -3.162996 + - -0.092324 + - -0.38988 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 9492e4ec18..22daa5e03e 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.89317379747557 + value: 44.893173797475555 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.957940867638936 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.060304 + - -0.000414 + - -0.000262 + - - 0.601529 + - -0.000101 + - -0.000237 + - - -0.601437 + - 0.000143 + - -0.00021 + - - -2.060212 + - 0.00042 + - -0.000171 + - - 2.456394 + - 0.868768 + - -0.533955 + - - 2.456012 + - -0.89732 + - -0.486232 + - - 2.456236 + - 0.02705 + - 1.019383 + - - -2.455974 + - 0.870122 + - -0.533259 + - - -2.456088 + - 0.027357 + - 1.01951 + - - -2.456305 + - -0.895998 + - -0.486728 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -593,7 +657,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.653017097242824 + value: 42.65301709724282 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 89c704fee9..c6e15d6014 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 129.62818985584573 + value: 129.62818985584568 class: ThermoData xyz_dict: coords: @@ -315,6 +315,50 @@ calculated_data: - C - C - N + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 114.66128713327797 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 3.127135 + - - 0.0 + - 0.0 + - 1.968129 + - - 0.0 + - 0.0 + - 0.60499 + - - 0.0 + - 0.0 + - -0.60499 + - - 0.0 + - 0.0 + - -1.968129 + - - 0.0 + - 0.0 + - -3.127135 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index a23d6144f0..cf40dbc5c1 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.929974509037464 + value: -39.92997450903745 class: ThermoData xyz_dict: coords: @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.217407842339085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.34843 + - 1.453982 + - -0.007228 + - - 0.27523 + - 0.439746 + - 0.355822 + - - 0.890607 + - -1.246034 + - -0.073619 + - - -1.064495 + - 0.695994 + - -0.328451 + - - -2.20614 + - -0.216798 + - 0.121239 + - - 1.519934 + - 1.470266 + - -1.08597 + - - 2.292633 + - 1.225316 + - 0.488678 + - - 1.027055 + - 2.45259 + - 0.3065 + - - 0.143755 + - 0.391895 + - 1.438142 + - - -0.924629 + - 0.626157 + - -1.412129 + - - -1.327134 + - 1.740096 + - -0.11474 + - - -2.374491 + - -0.137337 + - 1.199665 + - - -3.137112 + - 0.056251 + - -0.381582 + - - -1.991557 + - -1.261852 + - -0.10938 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 4767dfef7c..169ef6d596 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -311,7 +311,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.06618409507008 + value: -58.066184095070064 class: ThermoData xyz_dict: coords: @@ -423,6 +423,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.83830123121082 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.441204 + - -0.272293 + - -0.070025 + - - 0.09652 + - 0.907664 + - 0.286898 + - - -1.207255 + - 0.442532 + - -0.337354 + - - -1.691163 + - -0.759691 + - 0.225944 + - - 0.419706 + - 1.86828 + - -0.112302 + - - 0.020895 + - 0.951895 + - 1.371747 + - - -1.96551 + - 1.205135 + - -0.133704 + - - -1.088889 + - 0.366665 + - -1.426409 + - - -1.038215 + - -1.445825 + - 0.046345 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index 4d96c02018..bd3ac23f70 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -388,6 +388,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.411322010106474 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.233968 + - -0.27392 + - 0.013121 + - - -0.010074 + - 0.535602 + - -0.029682 + - - -1.19432 + - -0.262821 + - -0.05032 + - - 1.281248 + - -1.197689 + - -0.551577 + - - 2.140218 + - 0.108106 + - 0.467074 + - - -0.060796 + - 1.130703 + - -0.953316 + - - -0.027099 + - 1.256134 + - 0.802416 + - - -1.153724 + - -0.846516 + - 0.71447 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -448,7 +502,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.441596308527278 + value: -5.441596308527276 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index 75577188fc..5f1dad6ffd 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.74802827398826 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.653849 + - -1.471495 + - -0.131824 + - - -0.421465 + - -0.022493 + - 0.303836 + - - 0.69537 + - 0.560572 + - -0.371975 + - - 1.960262 + - 0.148039 + - 0.102911 + - - -1.617181 + - 0.87063 + - -0.001817 + - - -0.839785 + - -1.512819 + - -1.20863 + - - 0.207403 + - -2.105567 + - 0.091515 + - - -1.518864 + - -1.895311 + - 0.386142 + - - -0.223762 + - -0.001201 + - 1.387843 + - - 2.067209 + - 0.33811 + - 1.181258 + - - 2.707167 + - 0.735738 + - -0.432411 + - - 2.157698 + - -0.916008 + - -0.083619 + - - -2.51602 + - 0.506262 + - 0.502317 + - - -1.805731 + - 0.888569 + - -1.078661 + - - -1.419771 + - 1.89295 + - 0.326541 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -823,7 +912,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.975966736374765 + value: -55.97596673637475 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index b4f4792949..b904b29b4b 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -545,7 +545,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.800804294769208 + value: -18.8008042947692 class: ThermoData xyz_dict: coords: @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.331507438608774 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.034306 + - -1.341061 + - 0.091619 + - - 1.445803 + - -0.072673 + - -0.535223 + - - 0.548742 + - 0.760119 + - 0.398182 + - - 0.13446 + - 2.078762 + - -0.266435 + - - -0.66494 + - -0.012507 + - 0.947807 + - - -1.906845 + - -0.599914 + - -0.284007 + - - 1.26268 + - -2.06997 + - 0.355961 + - - 2.595052 + - -1.109714 + - 1.002926 + - - 2.720763 + - -1.834807 + - -0.601205 + - - 0.880906 + - -0.330188 + - -1.438455 + - - 2.26678 + - 0.57034 + - -0.870945 + - - 1.147732 + - 1.007677 + - 1.287577 + - - -0.449444 + - 2.702181 + - 0.417482 + - - -0.475174 + - 1.895429 + - -1.15487 + - - 1.014169 + - 2.651879 + - -0.571591 + - - -1.245556 + - 0.638597 + - 1.605735 + - - -0.355093 + - -0.869209 + - 1.546519 + - - -1.191997 + - -1.623042 + - -0.780531 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 6efdbdb842..3a90ff4783 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -305,7 +305,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.2958476323136 + value: -22.295847632313592 class: ThermoData xyz_dict: coords: @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.120634101132996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.732128 + - -0.789868 + - 0.008021 + - - -0.46377 + - 0.001905 + - -0.335306 + - - -0.589743 + - 1.464884 + - 0.105782 + - - 0.779054 + - -0.683268 + - 0.275307 + - - 2.090547 + - -0.122566 + - -0.055159 + - - -1.659878 + - -1.827077 + - -0.332893 + - - -2.617242 + - -0.34645 + - -0.456738 + - - -1.900673 + - -0.806808 + - 1.090444 + - - -0.338365 + - -0.013763 + - -1.427762 + - - -1.451281 + - 1.947854 + - -0.363702 + - - -0.720875 + - 1.534305 + - 1.191717 + - - 0.296592 + - 2.046028 + - -0.163527 + - - 0.783423 + - -1.735667 + - -0.029932 + - - 0.683644 + - -0.684232 + - 1.368251 + - - 2.177856 + - 0.825285 + - 0.295777 + - - 2.212369 + - -0.075466 + - -1.062692 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -869,7 +963,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.549426549332953 + value: -23.549426549332946 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index b9d8fa9ff4..4efe1c54ba 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.794953830400846 + value: -20.79495383040084 class: ThermoData xyz_dict: coords: @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.70826012168822 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.011041 + - -1.4698 + - -0.105885 + - - -0.879762 + - -0.0052 + - 0.326386 + - - -2.170245 + - 0.773281 + - 0.02481 + - - 0.309995 + - 0.700869 + - -0.342042 + - - 1.985185 + - 0.105557 + - 0.134326 + - - -1.873759 + - -1.939534 + - 0.373996 + - - -1.151467 + - -1.546955 + - -1.190082 + - - -0.127632 + - -2.051973 + - 0.166017 + - - -0.708037 + - 0.018415 + - 1.408792 + - - -3.027798 + - 0.312674 + - 0.522747 + - - -2.102367 + - 1.810092 + - 0.366884 + - - -2.380041 + - 0.787948 + - -1.050122 + - - 0.325476 + - 1.755344 + - -0.055462 + - - 0.224062 + - 0.666592 + - -1.431262 + - - 1.96215 + - -1.056872 + - -0.53787 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index c69f53fb35..3f2ecb3b2a 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.69147858616529 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.706716 + - 0.805691 + - 0.010865 + - - -0.450274 + - -0.003847 + - -0.331799 + - - -0.56743 + - -1.459867 + - 0.133684 + - - 0.790888 + - 0.667595 + - 0.251951 + - - 1.945839 + - -0.036195 + - -0.20281 + - - -1.639226 + - 1.832908 + - -0.360108 + - - -2.596142 + - 0.349907 + - -0.432001 + - - -1.864211 + - 0.849949 + - 1.094145 + - - -0.32115 + - -0.000297 + - -1.421338 + - - 0.346328 + - -2.011131 + - -0.092347 + - - -0.735313 + - -1.50905 + - 1.21576 + - - -1.406174 + - -1.96234 + - -0.356466 + - - 0.730129 + - 0.655174 + - 1.351749 + - - 0.82485 + - 1.718357 + - -0.070981 + - - 2.718919 + - 0.35406 + - 0.21377 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 37902bb1a6..b3d795c3a2 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -747,13 +747,117 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.24665680355391 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.473672 + - -1.533009 + - -0.196712 + - - -0.43407 + - -0.011553 + - 0.022676 + - - -0.487468 + - 0.227707 + - 1.475201 + - - -1.660029 + - 0.642451 + - -0.623346 + - - 0.85332 + - 0.58361 + - -0.607173 + - - 2.059063 + - 0.059416 + - 0.050109 + - - -1.394517 + - -1.944074 + - 0.221139 + - - 0.362655 + - -2.020978 + - 0.311777 + - - -0.426639 + - -1.784971 + - -1.261147 + - - 0.431796 + - 0.002463 + - 1.852401 + - - -0.620761 + - 1.222117 + - 1.646424 + - - -1.646235 + - 1.728599 + - -0.479749 + - - -2.574994 + - 0.254397 + - -0.170156 + - - -1.695094 + - 0.447465 + - -1.698812 + - - 0.841995 + - 0.417698 + - -1.696619 + - - 0.832973 + - 1.666989 + - -0.448898 + - - 2.317551 + - -0.841015 + - -0.339178 + - - 2.846664 + - 0.678649 + - -0.103543 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.86885768902463 + value: -21.868857689024622 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index 7350e1e5af..3bc9b0d392 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.78921988706023 + value: -26.789219887060224 class: ThermoData xyz_dict: coords: @@ -747,13 +747,117 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.01140167086111 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.809381 + - 0.929219 + - 1.269823 + - - 0.677961 + - 0.087466 + - -0.005765 + - - -0.932538 + - -0.858824 + - -0.013143 + - - -2.203914 + - 0.445438 + - 0.01261 + - - 1.75514 + - -1.007944 + - -0.027465 + - - 0.798081 + - 0.968142 + - -1.255936 + - - 1.785815 + - 1.426196 + - 1.29 + - - 0.046342 + - 1.709515 + - 1.322406 + - - 0.723125 + - 0.305605 + - 2.161974 + - - -3.160858 + - -0.078671 + - 0.00881 + - - -2.155041 + - 1.080908 + - -0.872427 + - - -2.147061 + - 1.053367 + - 0.91632 + - - 2.748467 + - -0.548333 + - -0.024821 + - - 1.679048 + - -1.65654 + - 0.848779 + - - 1.671129 + - -1.629238 + - -0.922567 + - - 0.034719 + - 1.749592 + - -1.277614 + - - 1.77437 + - 1.465628 + - -1.26953 + - - 0.703749 + - 0.372305 + - -2.166071 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.438758682908944 + value: -27.438758682908936 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index d52fac7cb1..cffaeca7fd 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.479303483098587 + value: -28.47930348309858 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.925488149900943 + value: -21.925488149900936 class: ThermoData xyz_dict: coords: @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.77967551335124 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.132745 + - -0.858436 + - -1.463737 + - - -0.242713 + - -0.396303 + - -0.002731 + - - -0.953255 + - 1.334542 + - -0.084351 + - - -1.216038 + - -1.30564 + - 0.759294 + - - 1.130185 + - -0.400309 + - 0.707815 + - - 2.255465 + - 0.40382 + - 0.053202 + - - 0.48057 + - -0.183611 + - -2.063731 + - - 0.323423 + - -1.852833 + - -1.500279 + - - -1.119897 + - -0.921101 + - -1.92729 + - - -1.0959 + - 1.508573 + - 1.241374 + - - -0.846716 + - -2.33751 + - 0.754288 + - - -2.206798 + - -1.291473 + - 0.301618 + - - -1.318493 + - -0.993707 + - 1.802201 + - - 1.441662 + - -1.450175 + - 0.79237 + - - 0.983184 + - -0.047368 + - 1.734571 + - - 1.970543 + - 1.450073 + - -0.074973 + - - 2.526621 + - 0.003705 + - -0.926995 + - - 3.152474 + - 0.37113 + - 0.677223 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -857,7 +961,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.78502190885251 + value: -30.785021908852503 class: ThermoData xyz_dict: coords: @@ -961,7 +1065,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.369028498344097 + value: -25.36902849834409 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index e4e7a75f32..5b652324da 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.778656334155755 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.260809 + - -0.808087 + - 0.336864 + - - 3.9e-05 + - -0.005442 + - -0.015714 + - - 0.001215 + - 0.18856 + - -1.48065 + - - 0.003845 + - 1.331838 + - 0.754087 + - - 1.25565 + - -0.815822 + - 0.337859 + - - -1.27396 + - -1.751727 + - -0.212652 + - - -2.164339 + - -0.249111 + - 0.071046 + - - -1.304931 + - -1.022926 + - 1.408005 + - - -0.810369 + - 0.73718 + - -1.754478 + - - 0.816372 + - 0.732179 + - -1.753835 + - - -0.879233 + - 1.926366 + - 0.498707 + - - 0.890764 + - 1.920926 + - 0.499407 + - - 0.002946 + - 1.178481 + - 1.838258 + - - 1.263434 + - -1.759527 + - -0.211648 + - - 2.162809 + - -0.262412 + - 0.072756 + - - 1.297605 + - -1.030924 + - 1.409034 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -869,7 +963,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.589212984232027 + value: -27.58921298423202 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index 63f3e1d378..240105c5ac 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.534921384836593 + value: -25.534921384836586 class: ThermoData xyz_dict: coords: @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.20912055441437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.839967 + - 0.726938 + - 1.261611 + - - 0.348948 + - 0.006025 + - 0.000112 + - - -1.520078 + - -0.0762 + - 0.000208 + - - 0.840026 + - 0.722645 + - -1.263808 + - - 0.815689 + - -1.457131 + - 0.00261 + - - 0.497001 + - 1.764586 + - 1.285736 + - - 0.480099 + - 0.230016 + - 2.164406 + - - 1.935716 + - 0.736166 + - 1.284883 + - - -1.738065 + - 1.250606 + - -0.002068 + - - 0.480199 + - 0.222658 + - -2.164925 + - - 0.497063 + - 1.760206 + - -1.291475 + - - 1.935777 + - 0.731792 + - -1.287061 + - - 0.459881 + - -1.98692 + - 0.889656 + - - 1.909381 + - -1.492702 + - 0.002699 + - - 0.459926 + - -1.989932 + - -0.882648 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -734,7 +823,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.380962013501858 + value: -26.38096201350185 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index b325d3237e..1befa79328 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 73.64906891869454 + value: 73.64906891869451 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.0512263666923 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.00541 + - 0.037776 + - 0.000137 + - - 0.552327 + - 0.017113 + - -5.4e-05 + - - -0.194158 + - 1.114805 + - 0.00107 + - - -1.415284 + - 0.595919 + - 0.000359 + - - -1.409987 + - -0.75517 + - -0.001129 + - - -0.150541 + - -1.110837 + - -0.001377 + - - 2.36371 + - 0.552095 + - 0.891862 + - - 2.363916 + - 0.55412 + - -0.890334 + - - 2.342045 + - -0.996196 + - -0.000997 + - - -2.311779 + - 1.193142 + - 0.000916 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index 55273eba55..ce5d6e7a5b 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -72.29988525358702 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.375624 + - -1.172065 + - 0.362591 + - - 0.610824 + - 0.158143 + - 0.440363 + - - 1.333723 + - 1.268795 + - -0.336998 + - - -0.794062 + - -0.033053 + - -0.142578 + - - -1.82903 + - 0.196005 + - 0.718548 + - - -0.973547 + - -0.36773 + - -1.299483 + - - 0.885932 + - -1.950603 + - 0.954091 + - - 1.421585 + - -1.51349 + - -0.673509 + - - 2.39553 + - -1.051225 + - 0.737314 + - - 0.530157 + - 0.458205 + - 1.492109 + - - 0.814225 + - 2.226449 + - -0.24312 + - - 1.378253 + - 1.010979 + - -1.397061 + - - 2.353499 + - 1.397156 + - 0.035574 + - - -1.684691 + - 0.472296 + - 1.673873 + - - -2.770588 + - 0.081949 + - 0.377 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index 814e2070ac..dbd555deb3 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.694313580926863 + value: 22.694313580926856 class: ThermoData xyz_dict: coords: @@ -457,13 +457,87 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.323332280051952 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.275804 + - 0.105505 + - -4.2e-05 + - - 0.780553 + - 0.217974 + - -3.3e-05 + - - -0.237645 + - -1.195256 + - -0.000188 + - - -1.680403 + - -0.239539 + - -9.2e-05 + - - -1.390249 + - 1.09301 + - 5.1e-05 + - - 0.01289 + - 1.350427 + - 8.5e-05 + - - 2.720139 + - 1.102956 + - 8.9e-05 + - - 2.645868 + - -0.424886 + - -0.882573 + - - 2.645862 + - -0.425116 + - 0.882353 + - - -2.646082 + - -0.720703 + - -0.000147 + - - -2.146263 + - 1.867372 + - 0.000131 + - - 0.441498 + - 2.345116 + - 0.000193 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.831359139665498 + value: 25.83135913966549 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index 5a709663ba..6b4bb29036 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.710142316236734 + value: -16.710142316236727 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.591763429422635 + value: -17.59176342942263 class: ThermoData xyz_dict: coords: @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.466934907882848 + value: -18.46693490788284 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.876045027462208 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.090647 + - 1.272538 + - -0.112776 + - - 0.405814 + - -2.0e-05 + - 0.387416 + - - 1.090594 + - -1.272628 + - -0.112718 + - - -1.409537 + - 1.0e-05 + - 0.018729 + - - 0.600949 + - 2.16631 + - 0.276571 + - - 1.068748 + - 1.323351 + - -1.205619 + - - 2.140102 + - 1.287104 + - 0.200786 + - - 0.411753 + - 5.0e-06 + - 1.481997 + - - 0.600858 + - -2.166362 + - 0.27667 + - - 1.068693 + - -1.323491 + - -1.205559 + - - 2.140049 + - -1.287224 + - 0.200845 + - - -1.294646 + - -2.2e-05 + - -1.321826 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index 54a8ed0e34..2caac7f9d8 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.64078005814646 + value: -58.64078005814645 class: ThermoData xyz_dict: coords: @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.32525744621882 + value: -56.32525744621881 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.09750221285788 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.18941 + - -0.797442 + - 0.102816 + - - 0.00144 + - 0.040362 + - -0.362147 + - - -0.063579 + - 1.36667 + - 0.175653 + - - 1.336918 + - -0.534333 + - 0.087753 + - - -1.206789 + - -0.853553 + - 1.194703 + - - -2.13374 + - -0.353663 + - -0.23005 + - - -1.141797 + - -1.813674 + - -0.299566 + - - -0.008157 + - 0.091356 + - -1.461931 + - - -0.900588 + - 1.755657 + - -0.095937 + - - 1.489125 + - -1.536563 + - -0.320857 + - - 1.372568 + - -0.591537 + - 1.17917 + - - 2.154586 + - 0.107395 + - -0.246634 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index 381c80030b..a41730ac0c 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 91.44022940724398 + value: 91.44022940724395 class: ThermoData xyz_dict: coords: @@ -316,6 +316,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 78.50706230253718 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.252155 + - -5.0e-06 + - -3.9e-05 + - - -0.114999 + - 3.1e-05 + - -9.1e-05 + - - -1.337081 + - 6.2e-05 + - -0.000137 + - - 1.807717 + - 0.929792 + - -1.8e-05 + - - 1.807669 + - -0.92983 + - -1.8e-05 + - - -2.399243 + - 9.0e-05 + - -0.000177 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -366,7 +410,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 85.9114152119538 + value: 85.91141521195378 class: ThermoData xyz_dict: coords: @@ -410,7 +454,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 90.12290996080878 + value: 90.12290996080877 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index 310cc1ef10..10ecc8d3ee 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.94028684847436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.816723 + - -1.53072 + - 0.227187 + - - -0.798033 + - -0.007968 + - 0.012832 + - - -0.872986 + - 0.713076 + - 1.368879 + - - -2.011523 + - 0.397266 + - -0.849187 + - - 0.466343 + - 0.423113 + - -0.768143 + - - 2.108058 + - 0.097898 + - 0.002078 + - - -1.75047 + - -1.838141 + - 0.706549 + - - 0.00607 + - -1.853304 + - 0.86979 + - - -0.738968 + - -2.06713 + - -0.724388 + - - -0.893681 + - 1.799669 + - 1.23667 + - - -1.781153 + - 0.425241 + - 1.906351 + - - -0.013681 + - 0.466101 + - 1.99591 + - - -2.027266 + - 1.476433 + - -1.030512 + - - -2.946087 + - 0.130095 + - -0.347599 + - - -1.997559 + - -0.107473 + - -1.820215 + - - 0.457927 + - 1.507506 + - -0.90701 + - - 0.469746 + - -0.025705 + - -1.763632 + - - 2.159955 + - -1.22141 + - -0.243635 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index fbbbc17b51..29929cd968 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.96000346501313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.896954 + - -0.559106 + - 0.000386 + - - 0.694754 + - 0.348261 + - 0.000381 + - - 0.753011 + - 1.556081 + - 0.000379 + - - -0.694706 + - -0.348213 + - 0.000376 + - - -0.752962 + - -1.556033 + - 0.000366 + - - -1.896905 + - 0.559154 + - 0.000384 + - - 1.872129 + - -1.21548 + - -0.873649 + - - 2.8059 + - 0.040198 + - 0.000398 + - - 1.872114 + - -1.215492 + - 0.874412 + - - -2.805852 + - -0.04015 + - 0.000389 + - - -1.872068 + - 1.215534 + - 0.874414 + - - -1.872078 + - 1.215534 + - -0.873646 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index d442c551b4..65e1048b9f 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.570552644231423 + value: 30.570552644231416 class: ThermoData xyz_dict: coords: @@ -495,6 +495,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.7802577701244635 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.056315 + - -1.266225 + - 0.215698 + - - -1.377372 + - -0.577307 + - -0.172728 + - - -1.173141 + - 0.903445 + - 0.049399 + - - 0.10181 + - 1.288456 + - 0.085843 + - - 1.287769 + - -0.021629 + - -0.053508 + - - 0.157955 + - -2.154499 + - -0.376791 + - - -0.049385 + - -1.531075 + - 1.274761 + - - -2.207764 + - -0.98137 + - 0.413799 + - - -1.614527 + - -0.760164 + - -1.230189 + - - -2.003638 + - 1.597395 + - 0.097854 + - - 0.46738 + - 2.30317 + - 0.1687 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index 23a34d2754..591154bb0f 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -819,6 +819,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.74753363122176 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.989399 + - -1.209298 + - 0.848884 + - - -0.707254 + - -0.321892 + - -0.373483 + - - -1.817494 + - 0.726051 + - -0.543628 + - - 0.707265 + - 0.321887 + - -0.373476 + - - 1.817508 + - -0.72606 + - -0.543584 + - - 0.989389 + - 1.209313 + - 0.848882 + - - -1.957493 + - -1.707301 + - 0.742258 + - - -0.233799 + - -1.988397 + - 0.97666 + - - -1.026011 + - -0.622184 + - 1.77139 + - - -0.740337 + - -0.969606 + - -1.260001 + - - -1.891447 + - 1.382825 + - 0.328404 + - - -2.79104 + - 0.243258 + - -0.669794 + - - -1.641097 + - 1.354579 + - -1.421872 + - - 0.740365 + - 0.969585 + - -1.260004 + - - 1.891445 + - -1.382819 + - 0.328461 + - - 2.791057 + - -0.243268 + - -0.66974 + - - 1.641128 + - -1.354602 + - -1.42182 + - - 1.025983 + - 0.622214 + - 1.771399 + - - 0.233786 + - 1.988414 + - 0.976631 + - - 1.957485 + - 1.707313 + - 0.742265 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index bd9a5b0e25..c796cc849f 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.041237804358612 + value: 22.041237804358605 class: ThermoData xyz_dict: coords: @@ -495,6 +495,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.364899466742009 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.001605 + - -1.352407 + - 0.000136 + - - -1.260561 + - -1.8e-05 + - 0.000264 + - - -0.001644 + - 1.352407 + - 0.000135 + - - 1.333381 + - 0.664004 + - -1.0e-05 + - - 1.3334 + - -0.663965 + - -9.0e-06 + - - -0.135705 + - -1.981472 + - -0.884531 + - - -0.135514 + - -1.981465 + - 0.884838 + - - -0.135572 + - 1.981462 + - 0.884835 + - - -0.135763 + - 1.981467 + - -0.884533 + - - 2.241902 + - 1.257487 + - -0.000107 + - - 2.241939 + - -1.257421 + - -0.000106 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -570,7 +639,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.978902667558007 + value: 20.978902667558 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 42b45e7431..8df8bd8051 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.237432895813384 + value: -19.237432895813377 class: ThermoData xyz_dict: coords: @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.716272703211889 + value: -6.716272703211887 class: ThermoData xyz_dict: coords: @@ -519,7 +519,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.484596291595293 + value: -6.484596291595291 class: ThermoData xyz_dict: coords: @@ -711,13 +711,112 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.96797489313944 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.465067 + - 1.167052 + - 0.196608 + - - 1.029612 + - 1.003494 + - -0.292713 + - - 0.614015 + - -0.788511 + - -0.392265 + - - 0.719759 + - -1.336874 + - 1.000388 + - - -1.207843 + - -0.597961 + - -0.75256 + - - -1.955699 + - 0.00022 + - 0.390871 + - - -2.761177 + - 1.05586 + - 0.301524 + - - 2.706905 + - 2.226354 + - 0.312933 + - - 3.181701 + - 0.730538 + - -0.504194 + - - 2.58987 + - 0.676816 + - 1.163784 + - - 0.884337 + - 1.410735 + - -1.29833 + - - 0.314258 + - 1.466706 + - 0.389915 + - - -1.521386 + - -1.629946 + - -0.937509 + - - -1.305367 + - -0.030353 + - -1.681916 + - - -1.789573 + - -0.484719 + - 1.348527 + - - -2.941167 + - 1.564075 + - -0.641227 + - - -3.281918 + - 1.441684 + - 1.170533 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.188605792878725 + value: -17.188605792878718 class: ThermoData xyz_dict: coords: @@ -915,7 +1014,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.950593803917599 + value: -11.950593803917595 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index 4c6bdae6e8..9b4b4ab578 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -649,7 +649,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.281357405665759 + value: -15.281357405665755 class: ThermoData xyz_dict: coords: @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.3024625043853 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.464628 + - -1.43744 + - -0.365299 + - - -1.168437 + - -0.069734 + - 0.266533 + - - -2.472702 + - 0.681964 + - 0.567052 + - - -0.248928 + - 0.798976 + - -0.61055 + - - 1.142184 + - 0.235548 + - -0.913769 + - - 2.274905 + - 0.082144 + - 0.531752 + - - -2.130042 + - -2.024655 + - 0.273764 + - - -0.558753 + - -2.029436 + - -0.521783 + - - -1.957332 + - -1.320047 + - -1.336875 + - - -0.658575 + - -0.237503 + - 1.22327 + - - -3.121955 + - 0.098225 + - 1.225696 + - - -3.029893 + - 0.883992 + - -0.35435 + - - -2.27575 + - 1.640823 + - 1.054897 + - - -0.75002 + - 0.974557 + - -1.573327 + - - -0.129902 + - 1.779069 + - -0.137226 + - - 1.095153 + - -0.729057 + - -1.420545 + - - 1.676721 + - 0.915877 + - -1.580447 + - - 1.659482 + - -0.948565 + - 1.134329 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -961,7 +1065,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.229924388742184 + value: -24.22992438874218 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index eda719b308..96f3554f33 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.29007466054519 + value: -27.290074660545184 class: ThermoData xyz_dict: coords: @@ -649,7 +649,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.59145922244375 + value: -16.591459222443742 class: ThermoData xyz_dict: coords: @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.279272950193196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.179366 + - 1.619932 + - 0.430976 + - - 0.450044 + - 0.283475 + - 0.586227 + - - 1.367894 + - -1.082679 + - -0.271528 + - - -1.059526 + - 0.353968 + - 0.245023 + - - -1.353059 + - 0.645073 + - -1.232442 + - - -1.813849 + - -0.895119 + - 0.716791 + - - 1.214845 + - 1.943688 + - -0.612281 + - - 0.66803 + - 2.399583 + - 1.005843 + - - 2.20663 + - 1.544338 + - 0.790606 + - - 0.529447 + - -0.027165 + - 1.633167 + - - 1.467917 + - -0.48883 + - -1.473155 + - - -1.435489 + - 1.205907 + - 0.829709 + - - -1.042223 + - -0.189924 + - -1.866467 + - - -2.426445 + - 0.788692 + - -1.382143 + - - -0.850432 + - 1.549038 + - -1.585784 + - - -2.888797 + - -0.782075 + - 0.551194 + - - -1.658098 + - -1.075373 + - 1.784918 + - - -1.478898 + - -1.782417 + - 0.173574 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index 1cb7bdb34e..6dfc850c32 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -493,7 +493,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.88586402681851 + value: -51.885864026818496 class: ThermoData xyz_dict: coords: @@ -675,13 +675,107 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -68.333799522194 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.961466 + - -0.498325 + - 0.456481 + - - 0.751291 + - 0.249017 + - -0.073634 + - - -0.624419 + - -0.241512 + - 0.393447 + - - -1.093649 + - -1.362728 + - -0.558303 + - - -1.637 + - 0.905301 + - 0.4491 + - - 0.866775 + - 1.180954 + - -0.837329 + - - 2.849729 + - -0.216079 + - -0.107462 + - - 1.815854 + - -1.581227 + - 0.416546 + - - 2.108398 + - -0.234977 + - 1.509971 + - - -0.504649 + - -0.67716 + - 1.392985 + - - -0.384274 + - -2.193721 + - -0.598722 + - - -2.055479 + - -1.761709 + - -0.226316 + - - -1.21818 + - -0.972787 + - -1.572045 + - - -1.717243 + - 1.387161 + - -0.526856 + - - -1.333878 + - 1.668787 + - 1.170081 + - - -2.623186 + - 0.534067 + - 0.740292 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.436926690335156 + value: -59.43692669033514 class: ThermoData xyz_dict: coords: @@ -869,7 +963,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.401463171765286 + value: -56.40146317176527 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index 170e4d77c0..334541442d 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.798253394164385 + value: -8.798253394164382 class: ThermoData xyz_dict: coords: @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.28712509120543 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.595008 + - -0.021013 + - 4.9e-05 + - - 1.268699 + - 0.738977 + - 1.0e-05 + - - 0.0 + - -0.090924 + - 1.4e-05 + - - -1.268698 + - 0.738978 + - -2.4e-05 + - - -2.595007 + - -0.021012 + - -2.4e-05 + - - 0.0 + - -1.424361 + - 4.7e-05 + - - 2.692761 + - -0.657025 + - -0.883734 + - - 3.434453 + - 0.678946 + - 4.3e-05 + - - 2.692735 + - -0.65698 + - 0.883866 + - - 1.235639 + - 1.408619 + - 0.870277 + - - 1.235664 + - 1.408574 + - -0.870292 + - - -1.235638 + - 1.408576 + - -0.870324 + - - -1.235663 + - 1.408618 + - 0.870245 + - - -2.692735 + - -0.657023 + - -0.88381 + - - -2.692761 + - -0.65698 + - 0.883789 + - - -3.434452 + - 0.678948 + - -5.4e-05 + - - 0.919002 + - -1.997284 + - 7.4e-05 + - - -0.919002 + - -1.997284 + - 4.9e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 04c7d7b98b..1822d80ef2 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.332551075603682 + value: 15.332551075603678 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.736828146675538 + value: 14.736828146675535 class: ThermoData xyz_dict: coords: @@ -495,6 +495,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.40759115908759586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.128468 + - 0.026516 + - -1.0e-06 + - - 0.632623 + - 0.025279 + - -0.00013 + - - -0.025258 + - -1.108347 + - -0.000916 + - - -1.381242 + - -0.766338 + - -0.000812 + - - -1.487038 + - 0.571204 + - 4.0e-05 + - - -0.25906 + - 1.143107 + - 0.000514 + - - 2.517432 + - 0.541501 + - -0.882536 + - - 2.51728 + - 0.540375 + - 0.883256 + - - 2.500492 + - -0.997976 + - -0.000623 + - - -2.490647 + - 0.966266 + - 0.000209 + - - -0.012295 + - 2.19163 + - 0.00121 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index 9dfcfb4e84..c07a9b395c 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.18318875366899 + value: 35.183188753668986 class: ThermoData xyz_dict: coords: @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.284732916144699 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.471549 + - -0.194306 + - -4.0e-06 + - - 0.976371 + - -0.027246 + - 2.0e-06 + - - 0.076779 + - -1.058602 + - 3.1e-05 + - - -1.559955 + - -0.501989 + - 3.0e-05 + - - -1.045334 + - 1.146332 + - -1.0e-05 + - - 0.315643 + - 1.243506 + - -2.1e-05 + - - 2.753153 + - -1.24891 + - 1.7e-05 + - - 2.922089 + - 0.272998 + - 0.881349 + - - 2.922077 + - 0.27296 + - -0.881383 + - - 0.283074 + - -2.118297 + - 5.2e-05 + - - -1.775566 + - 1.940721 + - -2.2e-05 + - - 0.842391 + - 2.189945 + - -4.5e-05 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index d3f9dda151..3effd2769f 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.597343287728194 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.490721 + - -1.239616 + - 0.297603 + - - -0.887436 + - -1.015134 + - -0.317607 + - - -1.438118 + - 0.351101 + - 0.118974 + - - -0.340446 + - 1.382564 + - 0.060921 + - - 0.943634 + - 1.043342 + - -0.073247 + - - 1.429928 + - -0.230547 + - -0.104011 + - - 0.42358 + - -1.229768 + - 1.393483 + - - 0.930662 + - -2.186787 + - -0.015716 + - - -0.792769 + - -1.046161 + - -1.407665 + - - -1.556565 + - -1.82912 + - -0.023705 + - - -2.267193 + - 0.646864 + - -0.53309 + - - -1.859558 + - 0.287355 + - 1.13084 + - - -0.592675 + - 2.435832 + - 0.089863 + - - 1.743731 + - 1.766171 + - -0.181597 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index ed2e877dd4..f43ae0826d 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -401,7 +401,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.45856062948774 + value: -30.45856062948773 class: ThermoData xyz_dict: coords: @@ -459,13 +459,77 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.147361522583516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.225263 + - -0.188561 + - 0.0 + - - 1.057193 + - -0.006811 + - 0.0 + - - 0.055713 + - 1.150685 + - 0.0 + - - 0.043977 + - -0.969011 + - 0.0 + - - -0.953305 + - 0.029204 + - 0.0 + - - -2.25883 + - -0.155807 + - 0.0 + - - 0.090624 + - 1.775181 + - -0.893722 + - - 0.090624 + - 1.775181 + - 0.893722 + - - -2.928458 + - 0.693119 + - 0.0 + - - -2.679019 + - -1.152733 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.01054760322731 + value: -42.010547603227295 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index 524b746e5d..e84dd244c5 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.406696637934868 + value: 29.40669663793486 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.017425650950706 + value: 28.0174256509507 class: ThermoData xyz_dict: coords: @@ -495,13 +495,82 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.617687027545804 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.437795 + - -0.166111 + - -7.5e-05 + - - 0.944515 + - -0.037621 + - -1.1e-05 + - - 0.044856 + - -1.066841 + - 0.000278 + - - -1.57023 + - -0.4554 + - 0.000239 + - - -0.916197 + - 1.155588 + - -0.000167 + - - 0.379082 + - 1.22112 + - -0.000262 + - - 2.74759 + - -1.212349 + - 0.000145 + - - 2.863237 + - 0.323539 + - 0.880289 + - - 2.863127 + - 0.323136 + - -0.880717 + - - 0.23806 + - -2.127966 + - 0.000507 + - - -1.570419 + - 2.017126 + - -0.000322 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.311961230475507 + value: 30.311961230475504 class: ThermoData xyz_dict: coords: @@ -570,7 +639,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.399831862670627 + value: 27.39983186267062 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 8b40525ffb..4d6ffa6acd 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 75.68174612198966 + value: 75.68174612198963 class: ThermoData xyz_dict: coords: @@ -423,13 +423,72 @@ calculated_data: - N - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.96806951486749 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.231512 + - -0.141715 + - 0.0 + - - 2.081453 + - -0.042679 + - 0.0 + - - 0.65691 + - 0.04418 + - 0.0 + - - -0.176715 + - -1.046493 + - 0.0 + - - -1.809298 + - -0.523168 + - 0.0 + - - -1.249969 + - 1.12831 + - -0.0 + - - 0.036579 + - 1.274286 + - -0.0 + - - 0.091197 + - -2.090829 + - 0.0 + - - -1.954205 + - 1.94899 + - -0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 76.83334300589085 + value: 76.83334300589082 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index cf32999b19..dcfe10bdb0 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -99,7 +99,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.20327087673489 + value: -25.203270876734884 class: ThermoData xyz_dict: coords: @@ -494,7 +494,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.936269533209167 + value: -18.93626953320916 class: ThermoData xyz_dict: coords: @@ -567,13 +567,92 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.31587285385265 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.157143 + - 0.008088 + - -0.003225 + - - 0.670335 + - 0.109051 + - -0.001167 + - - -0.015595 + - 1.175533 + - 0.030403 + - - -1.430944 + - 0.771439 + - 0.017359 + - - -1.400477 + - -0.778125 + - -0.029182 + - - 0.015251 + - -1.091984 + - -0.037652 + - - 2.496792 + - -0.516142 + - -0.900222 + - - 2.591088 + - 1.005177 + - 0.026992 + - - 2.495639 + - -0.569019 + - 0.861152 + - - -1.932404 + - 1.154919 + - 0.910247 + - - -1.931287 + - 1.207854 + - -0.851528 + - - -1.846714 + - -1.199325 + - -0.931938 + - - -1.847923 + - -1.252756 + - 0.846044 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.92528121507881 + value: -28.925281215078808 class: ThermoData xyz_dict: coords: @@ -652,7 +731,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.553644198740145 + value: -30.553644198740137 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index 60d12d65aa..52242fa07e 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.808513360533508 + value: 13.808513360533505 class: ThermoData xyz_dict: coords: @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.791874631195473 + value: 21.791874631195466 class: ThermoData xyz_dict: coords: @@ -495,6 +495,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.598987227700015 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.102902 + - 0.014351 + - 0.000124 + - - 0.618413 + - 0.108015 + - 0.0002 + - - -0.258974 + - 1.149077 + - -0.000861 + - - -1.531799 + - 0.516486 + - 3.0e-06 + - - -1.440236 + - -0.787383 + - 0.001455 + - - -0.065962 + - -1.05362 + - 0.001586 + - - 2.456913 + - -0.526127 + - -0.881906 + - - 2.457125 + - -0.524188 + - 0.883255 + - - 2.544262 + - 1.0111 + - -0.001024 + - - -0.035584 + - 2.202474 + - -0.002069 + - - -2.51359 + - 0.968487 + - -0.000384 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index 2e07f15515..bc53baa808 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -351,6 +351,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.37945293356904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.16504 + - -0.146943 + - 3.7e-05 + - - -0.240051 + - 0.396367 + - 4.0e-06 + - - -1.236729 + - -0.278626 + - -0.00076 + - - 1.703323 + - 0.223119 + - 0.87947 + - - 1.703811 + - 0.224294 + - -0.878601 + - - 1.152872 + - -1.236693 + - -0.000697 + - - -0.310809 + - 1.50783 + - 0.000758 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index 40d0e9b133..b10df74021 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.5090788942519304 + value: -3.50907889425193 class: ThermoData xyz_dict: coords: @@ -311,7 +311,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.770093293252634 + value: 1.7700932932526336 class: ThermoData xyz_dict: coords: @@ -423,6 +423,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.624020760056339 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.834444 + - -0.092753 + - 6.0e-06 + - - 0.414742 + - 0.375235 + - 9.7e-05 + - - -0.534675 + - -0.469016 + - -0.000126 + - - -1.78772 + - 0.16894 + - 6.0e-06 + - - 2.365959 + - 0.282512 + - 0.880723 + - - 2.365973 + - 0.2829 + - -0.880537 + - - 1.874213 + - -1.182388 + - -0.000235 + - - 0.197679 + - 1.44588 + - 0.000356 + - - -2.398546 + - -0.574368 + - -0.000185 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index 4a3accb429..2eac86f56c 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -285,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -95.96084410982994 + value: -95.9608441098299 class: ThermoData xyz_dict: coords: @@ -387,13 +387,67 @@ calculated_data: - H - O - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -106.42615768696005 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.391003 + - -0.123021 + - 0.00049 + - - -0.093299 + - 0.130055 + - -0.002367 + - - -0.630555 + - 1.206494 + - -0.013126 + - - 1.921178 + - 0.826359 + - -0.008766 + - - 1.66703 + - -0.699079 + - 0.886483 + - - 1.667454 + - -0.716479 + - -0.873809 + - - -0.792035 + - -1.033734 + - 0.008957 + - - -1.729427 + - -0.789306 + - 0.006319 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -101.16388883618647 + value: -101.16388883618644 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 9c0b315b7d..b64e0d2e4c 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.013528420350184 + value: -45.01352842035018 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.30610131479815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.291448 + - -0.612372 + - -0.014879 + - - 1.0e-06 + - 0.1874 + - -0.00032 + - - 8.0e-06 + - 1.396531 + - -0.000993 + - - -1.291454 + - -0.612341 + - 0.01513 + - - 2.142948 + - 0.066448 + - -0.025176 + - - 1.348215 + - -1.262011 + - 0.864342 + - - 1.327759 + - -1.263034 + - -0.894426 + - - -1.348228 + - -1.262959 + - -0.863367 + - - -2.142947 + - 0.066499 + - 0.024671 + - - -1.327772 + - -1.262024 + - 0.895401 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index c2251c7ffd..b68cd38ff3 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -194,7 +194,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.56359740517297 + value: -6.563597405172969 class: ThermoData xyz_dict: coords: @@ -312,7 +312,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.2592162307354855 + value: -0.2592162307354854 class: ThermoData xyz_dict: coords: @@ -424,6 +424,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.181093572920524 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.356264 + - -0.359444 + - -3.9e-05 + - - -0.086994 + - 0.120143 + - -0.000739 + - - -0.363901 + - 1.321289 + - -0.002612 + - - -1.134102 + - -0.867541 + - 0.000844 + - - 2.021168 + - 0.502955 + - -0.001376 + - - 1.560448 + - -0.976511 + - -0.880342 + - - 1.560492 + - -0.973817 + - 0.882136 + - - -2.161885 + - -0.527032 + - 0.000346 + - - -0.926841 + - -1.931466 + - 0.002503 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index e895935cad..39a8ad20e3 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.619333315338174 + value: -55.61933331533816 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.1179261033534 + value: -56.11792610335338 class: ThermoData xyz_dict: coords: @@ -351,6 +351,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.90019414416615 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.318999 + - -0.99401 + - -0.000126 + - - 0.48171 + - 0.250345 + - 0.000513 + - - 0.831281 + - 1.375313 + - 0.002972 + - - -1.318319 + - -0.153716 + - -0.003227 + - - 1.083445 + - -1.592532 + - -0.88203 + - - 2.372356 + - -0.715194 + - 0.00215 + - - 1.080422 + - -1.59551 + - 0.878936 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 05362771e1..8a3ab22439 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.8974613258934412 + value: -1.897461325893441 class: ThermoData xyz_dict: coords: @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.415173435006354 + value: 2.415173435006353 class: ThermoData xyz_dict: coords: @@ -316,6 +316,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.708765121651301 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.164472 + - -0.098393 + - -1.2e-05 + - - -0.252507 + - 0.434967 + - -4.1e-05 + - - -1.263546 + - -0.173559 + - 5.3e-05 + - - 1.683061 + - 0.289433 + - -0.879579 + - - 1.175037 + - -1.192966 + - 0.000109 + - - 1.683097 + - 0.289627 + - 0.879447 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 160669b599..cde73613fb 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.80516624866418 + value: 55.805166248664165 class: ThermoData xyz_dict: coords: @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.12889697745062 + value: 60.12889697745061 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - C - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.557157086411124 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.599071 + - - 0.0 + - -0.0 + - -0.599071 + - - 0.0 + - -0.0 + - 1.661919 + - - 0.0 + - -0.0 + - -1.661919 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index 36e246a979..f615feeb88 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -465,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.649594547526384 + value: -30.649594547526377 class: ThermoData xyz_dict: coords: @@ -891,6 +891,150 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.59653616431451 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -1.453557 + - 1.02778 + - - 0.0 + - -7.9e-05 + - 1.54493 + - - 1.258672 + - 0.726744 + - 1.027705 + - - 1.26147 + - 0.728354 + - -0.515068 + - - 1.258733 + - -0.726719 + - -1.027683 + - - -0.0 + - -1.456744 + - -0.515012 + - - -1.258733 + - -0.726719 + - -1.027683 + - - -1.26147 + - 0.728354 + - -0.515068 + - - -1.258672 + - 0.726744 + - 1.027705 + - - 0.0 + - 1.453508 + - -1.027816 + - - -0.880638 + - -1.986798 + - 1.404861 + - - 0.880638 + - -1.986798 + - 1.404861 + - - -0.0 + - -9.2e-05 + - 2.640493 + - - 2.160862 + - 0.230797 + - 1.404762 + - - 1.280081 + - 1.756004 + - 1.404839 + - - 2.156015 + - 1.244782 + - -0.880221 + - - 1.280356 + - -0.739166 + - -2.123791 + - - 2.160864 + - -1.24749 + - -0.685615 + - - 0.0 + - -2.489597 + - -0.88032 + - - -1.280356 + - -0.739166 + - -2.123791 + - - -2.160864 + - -1.24749 + - -0.685615 + - - -2.156015 + - 1.244782 + - -0.880221 + - - -2.160862 + - 0.230797 + - 1.404762 + - - -1.280081 + - 1.756004 + - 1.404839 + - - 0.0 + - 1.47839 + - -2.123918 + - - 0.0 + - 2.495158 + - -0.685714 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -1041,7 +1185,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.1018602598432 + value: -31.101860259843193 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 7b63af0d75..e7971fa56e 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 47.796936054801435 + value: 47.79693605480142 class: ThermoData xyz_dict: coords: @@ -259,7 +259,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.93071276775708 + value: 52.930712767757065 class: ThermoData xyz_dict: coords: @@ -351,13 +351,62 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.88865552012922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.0e-06 + - -0.0 + - 1.302447 + - - -2.0e-06 + - -1.0e-06 + - -0.0 + - - -0.0 + - -2.0e-06 + - -1.302447 + - - 0.927217 + - 2.0e-06 + - 1.866944 + - - -0.927223 + - -2.0e-06 + - 1.866943 + - - 2.0e-06 + - -0.927223 + - -1.866943 + - - -2.0e-06 + - 0.927218 + - -1.866944 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.22569949348306 + value: 48.22569949348305 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index e1e8634257..3617ae353b 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -388,6 +388,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.446137475635986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.227455 + - -0.0 + - 0.197233 + - - 0.0 + - 0.0 + - -0.440043 + - - -1.227455 + - -0.0 + - 0.197233 + - - 1.29608 + - -0.0 + - 1.279694 + - - 2.154657 + - 0.0 + - -0.361299 + - - 0.0 + - 0.0 + - -1.528297 + - - -2.154657 + - 0.0 + - -0.361299 + - - -1.29608 + - -0.0 + - 1.279694 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index bbf32284e5..2329bcfc92 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.927286321431 + value: 43.92728632143099 class: ThermoData xyz_dict: coords: @@ -208,6 +208,35 @@ calculated_data: - N - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.13084208492298 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.149312 + - - -0.801984 + - 0.0 + - -0.498488 + - - 0.801984 + - -0.0 + - -0.498488 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index ed0cf906f7..60ba6a5f8b 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -278,7 +278,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.177656345243506 + value: 32.17765634524349 class: ThermoData xyz_dict: coords: @@ -316,6 +316,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.456654314231635 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.727809 + - 0.100385 + - -0.0 + - - 0.654592 + - -0.104263 + - 0.0 + - - -1.243566 + - -0.109837 + - 0.928649 + - - -1.243566 + - -0.109837 + - -0.928649 + - - 1.133705 + - 0.210883 + - -0.832802 + - - 1.133705 + - 0.210883 + - 0.832802 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index 59a900f63b..f6a2f51949 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 178.40024148777766 + value: 178.4002414877776 class: ThermoData xyz_dict: coords: @@ -315,6 +315,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 179.51381718527486 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.674918 + - - 0.0 + - -0.0 + - -0.600086 + - - 0.94295 + - 0.0 + - 1.213617 + - - -0.94295 + - -0.0 + - 1.213617 + - - -0.866705 + - -0.0 + - -1.138036 + - - 0.866705 + - 0.0 + - -1.138036 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -409,7 +453,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 176.38959257144649 + value: 176.38959257144643 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 9140200114..6924354ce3 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -243,6 +243,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.421114074425224 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2e-05 + - -2.4e-05 + - -0.120277 + - - 0.171543 + - -0.923795 + - 0.265769 + - - 0.714251 + - 0.610356 + - 0.265866 + - - -0.885716 + - 0.313279 + - 0.265904 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -283,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.376407790342814 + value: -11.37640779034281 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 6bc7c5e944..6a744dc218 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 151.49414919944664 + value: 151.49414919944658 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 154.11483782110437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1e-05 + - 4.9e-05 + - -4.1e-05 + - - 0.771423 + - -0.676798 + - -0.012068 + - - 0.326378 + - 0.883572 + - 0.407676 + - - -0.325032 + - 0.16542 + - -0.95941 + - - -0.772812 + - -0.371998 + - 0.563638 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index c7f0bec6ab..40019946db 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.31637736997426 + value: 27.31637736997425 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.845239891311536 + value: 22.84523989131153 class: ThermoData xyz_dict: coords: @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.41803893870178 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.333084 + - -1.4e-05 + - 0.073679 + - - -0.938183 + - -1.2e-05 + - 0.006044 + - - -0.220135 + - -1.205829 + - 0.003532 + - - 1.170237 + - -1.200167 + - -0.003265 + - - 1.879051 + - -6.0e-06 + - -0.006886 + - - 1.170232 + - 1.200152 + - -0.003285 + - - -0.22014 + - 1.205809 + - 0.003512 + - - -2.778887 + - 0.836065 + - -0.274518 + - - -2.778883 + - -0.836101 + - -0.274504 + - - -0.75957 + - -2.147973 + - 0.011654 + - - 1.703348 + - -2.144836 + - -0.006776 + - - 2.962385 + - -4.0e-06 + - -0.012922 + - - 1.703339 + - 2.144824 + - -0.006811 + - - -0.759579 + - 2.14795 + - 0.011619 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 5bd7a044e4..7c530164a9 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.315438535439359 + value: -14.315438535439355 class: ThermoData xyz_dict: coords: @@ -493,7 +493,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.048377379390427 + value: 5.048377379390426 class: ThermoData xyz_dict: coords: @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.907688498927286 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.768993 + - -0.32347 + - 0.000236 + - - 1.754952 + - 0.670173 + - 0.000184 + - - 0.450572 + - 0.269121 + - 0.000125 + - - 0.029302 + - -1.06327 + - 0.000113 + - - -1.337131 + - -1.352675 + - 5.0e-05 + - - -2.283394 + - -0.335146 + - -1.0e-06 + - - -1.85346 + - 0.994239 + - 1.1e-05 + - - -0.500102 + - 1.297988 + - 7.3e-05 + - - 3.714509 + - 0.216546 + - 0.000277 + - - 2.714284 + - -0.95523 + - 0.894109 + - - 2.714367 + - -0.95524 + - -0.893634 + - - 0.744955 + - -1.874327 + - 0.000152 + - - -1.654903 + - -2.389586 + - 4.1e-05 + - - -3.341236 + - -0.569428 + - -5.0e-05 + - - -2.579392 + - 1.799829 + - -2.8e-05 + - - -0.148358 + - 2.322605 + - 8.4e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -775,7 +869,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.336107433309753 + value: -14.336107433309751 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index 191771c92e..eeab35f874 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.987336901265284 + value: 29.987336901265277 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.835768750038426 + value: 44.83576875003841 class: ThermoData xyz_dict: coords: @@ -155,7 +155,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.89492854350279 + value: 44.89492854350278 class: ThermoData xyz_dict: coords: @@ -207,6 +207,35 @@ calculated_data: - N - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.804150570730357 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.17331 + - - -0.787151 + - 0.0 + - -0.517291 + - - 0.787151 + - -0.0 + - -0.517291 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index 382c11bf9c..fa255f5723 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.6079680692267273 + value: -1.6079680692267269 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.060921060847942 + value: 14.060921060847939 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.257362148732868 + value: 14.257362148732865 class: ThermoData xyz_dict: coords: @@ -603,13 +603,97 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.532213927974343 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.212716 + - 0.244971 + - -0.0 + - - 1.326801 + - 1.325945 + - 0.0 + - - -0.042589 + - 1.100543 + - 0.0 + - - -0.534735 + - -0.210942 + - 0.0 + - - 0.355586 + - -1.28878 + - -0.0 + - - 1.728878 + - -1.06205 + - -0.0 + - - -1.994871 + - -0.461414 + - 0.0 + - - -2.843722 + - 0.399713 + - 0.0 + - - 3.282139 + - 0.424165 + - -0.0 + - - 1.710753 + - 2.339694 + - 0.0 + - - -0.752578 + - 1.919159 + - 0.0 + - - -0.032049 + - -2.303 + - -0.0 + - - 2.419425 + - -1.897445 + - -0.0 + - - -2.276383 + - -1.537253 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.9298809895563637 + value: 0.9298809895563636 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index e58661633c..17aa43b102 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.86224247792231 + value: 37.862242477922294 class: ThermoData xyz_dict: coords: @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.251986048678848 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.106966 + - -1.390159 + - -0.000251 + - - -1.150033 + - -0.787684 + - -0.000169 + - - -1.2568 + - 0.602146 + - -0.000101 + - - -0.106544 + - 1.389508 + - -0.000116 + - - 1.150455 + - 0.787033 + - -0.000198 + - - 1.257222 + - -0.602797 + - -0.000266 + - - 0.19 + - -2.471399 + - -0.000304 + - - -2.044888 + - -1.400227 + - -0.000158 + - - -2.234706 + - 1.070838 + - -3.8e-05 + - - -0.189578 + - 2.470748 + - -6.4e-05 + - - 2.045311 + - 1.399576 + - -0.00021 + - - 2.235128 + - -1.071489 + - -0.00033 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -537,7 +611,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.32012981617668 + value: 22.320129816176678 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index 31c6eb0aef..34e8589b16 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -567,13 +567,92 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.030806700794194 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.292299 + - -0.083592 + - 0.000268 + - - 0.509719 + - 0.000701 + - 0.000147 + - - -0.192699 + - 1.209268 + - 0.000102 + - - -1.584952 + - 1.205158 + - 3.0e-06 + - - -2.290017 + - 0.003886 + - -5.4e-05 + - - -1.588088 + - -1.199937 + - -1.0e-05 + - - -0.196829 + - -1.20658 + - 9.1e-05 + - - 2.516346 + - 1.239624 + - 0.000361 + - - 0.342048 + - 2.152159 + - 0.000142 + - - -2.118106 + - 2.149358 + - -3.0e-05 + - - -3.373553 + - 0.00563 + - -0.000132 + - - -2.12386 + - -2.142548 + - -5.3e-05 + - - 0.339972 + - -2.148693 + - 0.000128 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.02706269117049 + value: 34.02706269117048 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 61d168dc2e..11e8a1eda9 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -604,6 +604,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.00492402662934 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.836227 + - -0.000541 + - 0.001005 + - - 1.131653 + - 1.209356 + - 0.000812 + - - -0.251155 + - 1.216115 + - 0.000684 + - - -0.994065 + - -0.00035 + - 0.000743 + - - -0.251318 + - -1.216915 + - 0.000941 + - - 1.13149 + - -1.210342 + - 0.001068 + - - -2.398039 + - -0.000255 + - 0.000614 + - - 2.919946 + - -0.000614 + - 0.001105 + - - 1.674146 + - 2.148497 + - 0.000763 + - - -0.790836 + - 2.157215 + - 0.000534 + - - -0.791126 + - -2.157942 + - 0.00099 + - - 1.673857 + - -2.149557 + - 0.001217 + - - -2.957313 + - -0.927397 + - 0.00066 + - - -2.957188 + - 0.926961 + - 0.000464 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 80fcd4a0c1..6394231e78 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.470330595932445 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.878333 + - -1.2e-05 + - -0.0 + - - 1.138656 + - 1.197211 + - 0.0 + - - -0.242117 + - 1.211361 + - 1.0e-06 + - - -1.041244 + - -1.0e-06 + - 2.0e-06 + - - -0.242126 + - -1.211369 + - 1.0e-06 + - - 1.138647 + - -1.19723 + - 0.0 + - - -2.425118 + - 4.0e-06 + - 2.0e-06 + - - 2.963659 + - -1.6e-05 + - -1.0e-06 + - - 1.668944 + - 2.150688 + - 0.0 + - - -0.765356 + - 2.166503 + - 1.0e-06 + - - -0.765373 + - -2.166508 + - 1.0e-06 + - - 1.668927 + - -2.150711 + - 0.0 + - - -2.98909 + - 0.928236 + - 3.0e-06 + - - -2.989097 + - -0.928223 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index 869591ca77..c30116d0dd 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.36882803141398 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.316843 + - -0.7453 + - 0.0 + - - 0.315209 + - -8.0e-06 + - -1.13679 + - - -0.316847 + - 0.745296 + - 0.0 + - - 0.315209 + - -8.0e-06 + - 1.13679 + - - -1.149574 + - -1.430179 + - 0.0 + - - 1.401925 + - 8.0e-06 + - -1.237452 + - - -0.219795 + - -1.5e-05 + - -2.082694 + - - -1.149549 + - 1.430209 + - 0.0 + - - 1.401925 + - 8.0e-06 + - 1.237452 + - - -0.219795 + - -1.5e-05 + - 2.082694 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index dde172369c..607c0548a4 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -75,6 +75,30 @@ calculated_data: symbols: - Br - Cl + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.895457855647524 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.724296 + - - 0.0 + - 0.0 + - -1.463227 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index b6f519b0a8..433c390c10 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -75,6 +75,30 @@ calculated_data: symbols: - Br - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.123268233297564 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.385096 + - - 0.0 + - 0.0 + - -1.422355 + isotopes: + - 79 + - 19 + symbols: + - Br + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -105,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.620254529098876 + value: -15.620254529098872 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index 7f7b9fbf5e..13aef772bb 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -76,6 +76,30 @@ calculated_data: symbols: - Br - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.719773996860084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.342151 + - - 0.0 + - 0.0 + - -1.414075 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -130,7 +154,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.018988010015363 + value: 31.01898801001536 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index 38d2c0ef8a..25574ca995 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -123,6 +123,45 @@ calculated_data: - F - Br - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -106.49804180225249 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.938669 + - -0.374246 + - -0.0 + - - 1.506966 + - 0.162642 + - -1.089882 + - - 1.506966 + - 0.162642 + - 1.089882 + - - -0.984279 + - 0.022587 + - 0.0 + - - 1.059733 + - -1.45497 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index 0835fd8d38..7c0e03ba15 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -123,6 +123,45 @@ calculated_data: - Cl - Cl - Br + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.375712709411967 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.415635 + - 5.1e-05 + - 0.000485 + - - -1.009575 + - -0.066756 + - -1.68008 + - - -1.005502 + - 1.489795 + - 0.784268 + - - -1.005685 + - -1.422662 + - 0.900109 + - - 1.556593 + - -0.000218 + - -0.002598 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -207,7 +246,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.020781086696446 + value: -4.020781086696444 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index 577a759d0b..b141b0dbb1 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -152.229147666026 + value: -152.22914766602594 class: ThermoData xyz_dict: coords: @@ -123,6 +123,45 @@ calculated_data: - F - F - Br + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -161.89042263047722 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.814297 + - -0.000155 + - 3.7e-05 + - - -1.270384 + - -0.507713 + - -1.141557 + - - -1.269942 + - -0.735475 + - 1.010289 + - - -1.271016 + - 1.24199 + - 0.13165 + - - 1.136092 + - 0.000728 + - -0.000223 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -207,7 +246,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -157.6429733124392 + value: -157.64297331243915 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index 83ca3c92c4..810f692398 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -62.08689406729318 + value: -62.086894067293166 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.90167507659773 + value: -55.90167507659772 class: ThermoData xyz_dict: coords: @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.13197279892407 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.071548 + - 0.238543 + - 0.825033 + - - -1.512398 + - -0.145686 + - -0.547656 + - - -0.144153 + - -0.830097 + - -0.478531 + - - 0.979802 + - 0.120952 + - -0.063437 + - - 2.079762 + - -0.487519 + - 0.473971 + - - 0.916945 + - 1.32684 + - -0.214028 + - - -1.413988 + - 0.951663 + - 1.327313 + - - -3.055587 + - 0.705149 + - 0.729937 + - - -2.182372 + - -0.639468 + - 1.470349 + - - -1.414256 + - 0.750517 + - -1.165164 + - - -2.212298 + - -0.815341 + - -1.058169 + - - -0.175065 + - -1.691014 + - 0.199668 + - - 0.126424 + - -1.223561 + - -1.466219 + - - 2.156999 + - -1.486948 + - 0.551859 + - - 2.883658 + - 0.082292 + - 0.684981 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index b1f7239545..5e0fe63d0b 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -92.5043256821904 + value: -92.50432568219037 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -93.26764665642675 + value: -93.26764665642672 class: ThermoData xyz_dict: coords: @@ -155,7 +155,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -89.31614346432441 + value: -89.31614346432438 class: ThermoData xyz_dict: coords: @@ -207,6 +207,35 @@ calculated_data: - C - O - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -98.70275624014258 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.0 + - - -0.0 + - 0.0 + - 1.160435 + - - -0.0 + - 0.0 + - -1.160435 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 20264001d6..8b6d72781d 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -207,6 +207,35 @@ calculated_data: - S - C - S + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.765736226125725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 1.557808 + - - 0.0 + - -0.0 + - 0.0 + - - 0.0 + - -0.0 + - -1.557808 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index af35bfdefe..a37ef61b95 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -153,7 +153,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.041381050584093 + value: -18.041381050584086 class: ThermoData xyz_dict: coords: @@ -171,13 +171,37 @@ calculated_data: symbols: - C - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.90029291366124 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.643784 + - - 0.0 + - 0.0 + - -0.483174 + isotopes: + - 12 + - 16 + symbols: + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.357871295923506 + value: -24.3578712959235 class: ThermoData xyz_dict: coords: @@ -201,7 +225,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.198485364516404 + value: -25.198485364516397 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 70aa17cbd4..2371744e30 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -315,6 +315,50 @@ calculated_data: - O - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -149.304279609511 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.088524 + - -0.0 + - 0.679501 + - - -0.0 + - -0.0 + - -0.102455 + - - -0.0 + - 0.0 + - -1.305322 + - - -1.088524 + - -0.0 + - 0.679501 + - - 1.848347 + - -0.0 + - 0.083493 + - - -1.848347 + - -0.0 + - 0.083493 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index 39a0f94599..52d660c8ec 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -155,7 +155,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.916652837054382 + value: -29.916652837054375 class: ThermoData xyz_dict: coords: @@ -184,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.872658105708865 + value: -28.872658105708858 class: ThermoData xyz_dict: coords: @@ -207,6 +207,35 @@ calculated_data: - O - C - S + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.52607931046059 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.682504 + - - 0.0 + - 0.0 + - -0.526305 + - - 0.0 + - 0.0 + - 1.041767 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 1f9190ccf5..7a11cd4bad 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.251081198513704 + value: -14.2510811985137 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.916707326078589 + value: -13.916707326078585 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.514390394008949 + value: -14.514390394008945 class: ThermoData xyz_dict: coords: @@ -171,6 +171,30 @@ calculated_data: symbols: - Cl - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.503371141977267 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.590631 + - - 0.0 + - 0.0 + - -1.090447 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -225,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.271270764651852 + value: -14.271270764651849 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index fa6f6a9ee7..e31a0f573c 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.937563894717623 + value: 24.937563894717616 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 7f874e967c..b0a46f37b4 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -207,6 +207,35 @@ calculated_data: - Cl - O - Cl + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.797321507310915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.443539 + - 0.0 + - 0.18743 + - - -0.0 + - 0.0 + - -0.779837 + - - -1.443539 + - -0.0 + - 0.18743 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index 2dbb282757..8d92f7902a 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -243,6 +243,40 @@ calculated_data: - C - Cl - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.40117077145954 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 1.814397 + - - -0.0 + - -0.0 + - 0.614596 + - - -0.0 + - -0.0 + - -1.031427 + - - -0.0 + - -0.0 + - 2.87634 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index 698a1495e7..aa6fb0f645 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.871594317021657 + value: 30.87159431702165 class: ThermoData xyz_dict: coords: @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.084221593065838 + value: 28.08422159306583 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.7101793145545594 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.274101 + - -0.003853 + - 7.4e-05 + - - 1.577695 + - 1.202936 + - 3.6e-05 + - - 0.184529 + - 1.214129 + - -3.9e-05 + - - -0.498402 + - 0.002159 + - -7.6e-05 + - - 0.179266 + - -1.212761 + - -4.0e-05 + - - 1.572467 + - -1.207611 + - 3.6e-05 + - - -2.256779 + - 0.005973 + - -0.000171 + - - 3.35771 + - -0.006203 + - 0.000132 + - - 2.116507 + - 2.143508 + - 6.6e-05 + - - -0.366026 + - 2.145931 + - -6.9e-05 + - - -0.375326 + - -2.142166 + - -7.0e-05 + - - 2.107195 + - -2.15051 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -611,7 +685,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.609918671874961 + value: 14.609918671874958 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index 1049876fda..1d9de5c26c 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.770836779979238 + value: 30.770836779979234 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.852451409182695 + value: 30.852451409182688 class: ThermoData xyz_dict: coords: @@ -150,6 +150,35 @@ calculated_data: - Cl - O - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.392398819946948 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.272911 + - -0.052856 + - 0.0 + - - -0.990693 + - 0.512069 + - -0.0 + - - -1.770679 + - -0.391587 + - -0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 9fc4a8f4be..93d0e890cb 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.88338968917449 + value: -25.883389689174482 class: ThermoData xyz_dict: coords: @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.552901519662115 + value: -26.552901519662107 class: ThermoData xyz_dict: coords: @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.71517181888343 + value: -26.715171818883427 class: ThermoData xyz_dict: coords: @@ -387,6 +387,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.438194582736443 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.604262 + - -0.358697 + - -8.0e-06 + - - 0.481476 + - 0.660134 + - -3.4e-05 + - - -1.153226 + - -0.145464 + - 0.000288 + - - 2.56669 + - 0.163624 + - -0.000202 + - - 1.55929 + - -0.994982 + - 0.885656 + - - 1.559083 + - -0.995257 + - -0.885464 + - - 0.497452 + - 1.290727 + - 0.887275 + - - 0.49724 + - 1.290448 + - -0.887545 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -447,7 +501,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.958886778566402 + value: -26.958886778566395 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index 905e51f199..98b065b6d7 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.75315178861579 + value: -21.75315178861578 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - Cl - Cl - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.89937410901214 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000387 + - -4.0e-05 + - 0.457279 + - - 1.679607 + - -0.258307 + - -0.083535 + - - -1.063141 + - -1.325333 + - -0.082711 + - - -0.615854 + - 1.58348 + - -0.082834 + - - 0.000686 + - -5.5e-05 + - 1.539564 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -324,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.34521629665512 + value: -24.345216296655114 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index 354cd3ed40..d9e0ee1b5d 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -208,6 +208,35 @@ calculated_data: - Cl - C - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.657119860115483 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.05973 + - -0.058635 + - 0.0 + - - -0.721424 + - 0.448183 + - -0.0 + - - -1.664144 + - -0.215056 + - -0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index f9cf12bf58..81401483cf 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -279,6 +279,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.38377840040653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.133065 + - -6.2e-05 + - 1.6e-05 + - - 0.670858 + - 0.00014 + - -5.8e-05 + - - -1.471927 + - -0.517634 + - -0.893771 + - - -1.471856 + - -0.515388 + - 0.895126 + - - -1.472065 + - 1.032721 + - -0.001267 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index 7206c86000..e71b59b44d 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.189964827306436 + value: 28.18996482730643 class: ThermoData xyz_dict: coords: @@ -244,13 +244,47 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.468407481215138 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.117019 + - 0.00033 + - -0.0 + - - 0.592693 + - -0.000123 + - 0.0 + - - -1.614665 + - 0.000504 + - 0.955852 + - - -1.614665 + - 0.000504 + - -0.955852 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.69358160554513 + value: 27.693581605545123 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 294dc6aab5..89a08c2ec0 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 76.39864316929832 + value: 76.3986431692983 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 77.82220202578665 + value: 77.82220202578662 class: ThermoData xyz_dict: coords: @@ -207,6 +207,35 @@ calculated_data: - C - Cl - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.30021557401012 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.185122 + - 0.182366 + - -0.0 + - - -0.517409 + - -0.01329 + - 0.0 + - - 1.528211 + - -0.875559 + - -0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -271,7 +300,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 79.48391532161313 + value: 79.48391532161311 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index 009fa777cc..d544dde3c5 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.981751518098584 + value: 32.98175151809857 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - O - O - Cl + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.83951246406975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.779103 + - -0.409739 + - -0.071681 + - - 0.515328 + - 0.838446 + - 0.40258 + - - -0.51533 + - 0.838441 + - -0.402588 + - - -1.779103 + - -0.409742 + - 0.071686 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index e8730de231..8dafa8e69d 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -169.93650113793 + value: -169.93650113792995 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -166.0662107297638 + value: -166.06621072976375 class: ThermoData xyz_dict: coords: @@ -207,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -166.3453954097539 + value: -166.34539540975385 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - F - F - Cl + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -175.4927725939696 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.354669 + - -1.6e-05 + - -4.6e-05 + - - 0.811631 + - 1.173243 + - 0.428907 + - - 0.811194 + - -0.215105 + - -1.230767 + - - 0.811612 + - -0.958252 + - 0.801415 + - - -1.422845 + - 9.2e-05 + - 0.000346 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index dfc45c962c..dfb1f4e0cb 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.136922051925836 + value: 34.13692205192582 class: ThermoData xyz_dict: coords: @@ -208,6 +208,35 @@ calculated_data: - N - C - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.392487662815643 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - -1.263026 + - - 0.0 + - -0.0 + - -0.04075 + - - 0.0 + - -0.0 + - 1.136511 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index b8daf6401e..68f35a7ea1 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.932399069697678 + value: -2.932399069697677 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - C - N - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.003381435608688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.11353 + - 0.109805 + - 0.0 + - - -0.180163 + - 0.007491 + - 0.0 + - - -1.33524 + - -0.02176 + - -0.0 + - - 1.518135 + - -0.769027 + - -0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index 12a851763b..bf2f5c1f8a 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -207,6 +207,35 @@ calculated_data: - F - C - N + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.418610677102335 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 1.115662 + - - 0.0 + - -0.0 + - -0.151451 + - - 0.0 + - -0.0 + - -1.304038 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index bf5eda247a..7b09c46556 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -153,7 +153,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.466196186704995 + value: 21.466196186704988 class: ThermoData xyz_dict: coords: @@ -171,6 +171,30 @@ calculated_data: symbols: - C - N + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.513502735012482 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.63141 + - - 0.0 + - 0.0 + - -0.541545 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 9b8b739379..d6326bb045 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -178,6 +178,35 @@ calculated_data: - Cl - C - N + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.64173875198915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.983135 + - - 0.0 + - 0.0 + - -0.657901 + - - 0.0 + - 0.0 + - -1.813388 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -242,7 +271,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.004592387670904 + value: 36.00459238767089 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 79a9d466c4..8f6a67fb19 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -389,7 +389,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.914918175107923 + value: 13.91491817510792 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.183037068302854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.084988 + - 3.7e-05 + - -0.122465 + - - 3.7e-05 + - -1.084988 + - 0.122465 + - - -1.084988 + - -3.7e-05 + - -0.122465 + - - -3.7e-05 + - 1.084988 + - 0.122465 + - - 1.427017 + - 4.9e-05 + - -1.160632 + - - 1.960281 + - 6.7e-05 + - 0.530313 + - - 6.7e-05 + - -1.960281 + - -0.530313 + - - 4.9e-05 + - -1.427017 + - 1.160632 + - - -1.960281 + - -6.7e-05 + - 0.530313 + - - -1.427017 + - -4.9e-05 + - -1.160632 + - - -4.9e-05 + - 1.427017 + - 1.160632 + - - -6.7e-05 + - 1.960281 + - -0.530313 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 17e61c003c..f3b1f1a64f 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.39425054906456 + value: 48.39425054906455 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.70428481167797 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.699004 + - -0.786413 + - -3.0e-06 + - - -0.699086 + - 0.786351 + - 4.0e-06 + - - 0.815185 + - 0.668696 + - 3.0e-06 + - - 0.815256 + - -0.668599 + - -2.0e-06 + - - -1.142377 + - -1.245702 + - -0.888639 + - - -1.142376 + - -1.245709 + - 0.88863 + - - -1.142507 + - 1.245601 + - -0.888629 + - - -1.142507 + - 1.245594 + - 0.88864 + - - 1.602088 + - 1.414524 + - 6.0e-06 + - - 1.602237 + - -1.414344 + - -6.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index 9715993b02..4dd358d276 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.8151847300747415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.891157 + - 0.113199 + - 0.111466 + - - -0.536914 + - 0.002269 + - -0.394469 + - - 0.472347 + - -1.088978 + - 0.094761 + - - 1.586203 + - -0.009452 + - 0.037997 + - - 0.478382 + - 1.078477 + - 0.063929 + - - -2.479107 + - -0.630576 + - -0.252465 + - - -1.898986 + - 0.030877 + - 1.124238 + - - -0.588831 + - -0.013169 + - -1.487934 + - - 0.591605 + - -1.992254 + - -0.508615 + - - 0.250092 + - -1.380737 + - 1.126409 + - - 2.322236 + - 0.00026 + - 0.843198 + - - 2.11655 + - -0.024467 + - -0.917084 + - - 0.259115 + - 1.399057 + - 1.087418 + - - 0.598021 + - 1.966139 + - -0.559969 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 2666ec0a9b..ca2a8e4829 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.914197549782063 + value: -27.914197549782056 class: ThermoData xyz_dict: coords: @@ -545,7 +545,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.76016386243305 + value: -17.760163862433043 class: ThermoData xyz_dict: coords: @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.59501113922133 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.14018 + - -1.459961 + - 0.228622 + - - -1.334461 + - -0.608543 + - -0.228065 + - - -1.194222 + - 0.851497 + - 0.228461 + - - 0.140179 + - 1.459961 + - -0.228622 + - - 1.33446 + - 0.608543 + - 0.228065 + - - 1.194221 + - -0.851497 + - -0.22846 + - - -0.146718 + - -1.530076 + - 1.324354 + - - -0.238529 + - -2.483304 + - -0.148327 + - - -1.398757 + - -0.637948 + - -1.323768 + - - -2.269748 + - -1.035062 + - 0.149186 + - - -2.031394 + - 1.448132 + - -0.148582 + - - -1.251479 + - 0.892624 + - 1.324183 + - - 0.238528 + - 2.483304 + - 0.148327 + - - 0.146717 + - 1.530076 + - -1.324354 + - - 2.269747 + - 1.035062 + - -0.149186 + - - 1.398756 + - 0.637948 + - 1.323768 + - - 2.031393 + - -1.448131 + - 0.148582 + - - 1.251477 + - -0.892623 + - -1.324183 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -961,7 +1065,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.23349223856851 + value: -24.233492238568502 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index c69e456c47..53d29bfa07 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.31785155486644 + value: -40.31785155486642 class: ThermoData xyz_dict: coords: @@ -618,7 +618,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.181921448860656 + value: -36.18192144886064 class: ThermoData xyz_dict: coords: @@ -711,6 +711,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.8740384232044 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.303538 + - -3.3e-05 + - 0.327252 + - - -1.164449 + - -1.9e-05 + - -0.081562 + - - -0.394943 + - 1.285017 + - -0.356395 + - - 1.007524 + - 1.266008 + - 0.28493 + - - 1.78671 + - 1.7e-05 + - -0.094428 + - - 1.007555 + - -1.265994 + - 0.284926 + - - -0.394912 + - -1.285036 + - -0.356398 + - - -0.2885 + - 1.377606 + - -1.445867 + - - -0.996516 + - 2.126383 + - -0.008394 + - - 0.902175 + - 1.312311 + - 1.375384 + - - 1.559651 + - 2.162283 + - -0.01246 + - - 1.980853 + - 2.1e-05 + - -1.174816 + - - 2.763907 + - 2.8e-05 + - 0.398069 + - - 0.902206 + - -1.312302 + - 1.37538 + - - 1.559703 + - -2.162254 + - -0.012466 + - - -0.288467 + - -1.377618 + - -1.44587 + - - -0.996464 + - -2.126417 + - -0.0084 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index 081836dc2e..d6f998b0a1 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.69074467401429 + value: 36.690744674014276 class: ThermoData xyz_dict: coords: @@ -495,6 +495,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.43205250484242 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.006049 + - -1.215004 + - -3.0e-06 + - - -1.178079 + - -0.286374 + - -1.0e-06 + - - -0.739424 + - 0.986122 + - 1.0e-06 + - - 0.729287 + - 0.993528 + - 1.0e-06 + - - 1.180752 + - -0.27448 + - -1.0e-06 + - - 0.009385 + - -1.876449 + - -0.877132 + - - 0.009385 + - -1.876451 + - 0.877124 + - - -2.20728 + - -0.618247 + - -2.0e-06 + - - -1.356817 + - 1.875418 + - 2.0e-06 + - - 1.337681 + - 1.889005 + - 2.0e-06 + - - 2.213248 + - -0.595956 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 8f867f2e50..2a5eedfd7a 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -711,6 +711,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.860230164842232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.629157 + - 0.000343 + - 0.755464 + - - -0.881907 + - 0.0005 + - -0.512248 + - - 0.082896 + - 1.196845 + - -0.530945 + - - 1.252468 + - 0.777808 + - 0.39068 + - - 1.251914 + - -0.778899 + - 0.390178 + - - 0.082059 + - -1.196507 + - -0.531735 + - - -2.233236 + - 0.81544 + - 0.805543 + - - -2.233807 + - -0.814364 + - 0.805004 + - - -1.535281 + - 0.001021 + - -1.398399 + - - 0.435632 + - 1.350228 + - -1.556265 + - - -0.397855 + - 2.126768 + - -0.213018 + - - 1.088059 + - 1.15206 + - 1.402062 + - - 2.202328 + - 1.191213 + - 0.043152 + - - 2.201485 + - -1.192757 + - 0.0424 + - - 1.087218 + - -1.153685 + - 1.401315 + - - 0.434696 + - -1.349453 + - -1.557153 + - - -0.399345 + - -2.126306 + - -0.214429 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index d8e79c029c..6a226e6419 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -467,7 +467,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.406974753524693 + value: -8.40697475352469 class: ThermoData xyz_dict: coords: @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.30261100790254 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.89294 + - -0.950763 + - 0.058576 + - - -0.656446 + - -1.123627 + - 0.077968 + - - -1.240787 + - 0.278725 + - -0.210501 + - - -0.146642 + - 1.247761 + - 0.263754 + - - 1.149551 + - 0.55645 + - -0.189256 + - - 1.365665 + - -1.569885 + - -0.707342 + - - 1.320546 + - -1.257902 + - 1.01675 + - - -0.984405 + - -1.472023 + - 1.061337 + - - -0.999521 + - -1.864788 + - -0.647524 + - - -2.204806 + - 0.443218 + - 0.277268 + - - -1.397169 + - 0.407651 + - -1.287324 + - - -0.259482 + - 2.257094 + - -0.140476 + - - -0.167002 + - 1.328139 + - 1.357191 + - - 2.037594 + - 0.924024 + - 0.330722 + - - 1.303082 + - 0.740861 + - -1.258107 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index b37c83031e..2d76d018aa 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.72976870274822 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.15692 + - -0.000821 + - -0.01838 + - - -0.356908 + - -0.000302 + - -0.377385 + - - 0.435586 + - 1.204816 + - 0.150356 + - - 1.912686 + - 0.781079 + - -0.015673 + - - 1.913023 + - -0.78096 + - -0.016238 + - - 0.436108 + - -1.205456 + - 0.14949 + - - -2.047906 + - -0.001284 + - 1.322681 + - - -0.328874 + - 9.7e-05 + - -1.472826 + - - 0.186766 + - 2.131521 + - -0.369532 + - - 0.19668 + - 1.351691 + - 1.209111 + - - 2.313183 + - 1.159627 + - -0.959532 + - - 2.539264 + - 1.192183 + - 0.778484 + - - 2.31368 + - -1.158652 + - -0.960372 + - - 2.539783 + - -1.192367 + - 0.777619 + - - 0.187688 + - -2.131895 + - -0.371061 + - - 0.197268 + - -1.353192 + - 1.208141 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index 8deda9f3ba..e0d0849381 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.787852453009588 + value: 19.78785245300958 class: ThermoData xyz_dict: coords: @@ -567,13 +567,92 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.5075373109902968 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.1e-05 + - -1.225907 + - -0.13512 + - - -1.23527 + - -0.316562 + - 0.099834 + - - -0.665717 + - 1.076991 + - -0.039239 + - - 0.665785 + - 1.076947 + - -0.039245 + - - 1.235249 + - -0.316642 + - 0.099823 + - - -5.7e-05 + - -1.573464 + - -1.171663 + - - -6.7e-05 + - -2.111095 + - 0.503859 + - - -1.661868 + - -0.457332 + - 1.102079 + - - -2.043663 + - -0.519594 + - -0.609728 + - - -1.287896 + - 1.963455 + - -0.091358 + - - 1.288022 + - 1.963371 + - -0.091369 + - - 2.043623 + - -0.519727 + - -0.609746 + - - 1.661846 + - -0.45744 + - 1.102065 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.926546032360939 + value: 12.926546032360935 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index 415d69ab28..f27001465c 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -278,7 +278,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 133.006225223676 + value: 133.00622522367595 class: ThermoData xyz_dict: coords: @@ -316,6 +316,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.98129608151282 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.831145 + - 0.169341 + - 0.0 + - - -0.77138 + - 0.342102 + - 0.0 + - - -0.27295 + - -0.832487 + - 0.0 + - - 1.371549 + - 0.392304 + - 0.918307 + - - 1.371549 + - 0.392304 + - -0.918307 + - - -1.49022 + - 1.137655 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 1e3a296b36..2fd55469f1 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 118.16792050378942 + value: 118.16792050378939 class: ThermoData xyz_dict: coords: @@ -146,7 +146,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 116.57258331744595 + value: 116.57258331744592 class: ThermoData xyz_dict: coords: @@ -316,6 +316,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 111.51330653843019 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.419498 + - 0.010579 + - 0.65549 + - - -0.419498 + - 0.010579 + - -0.65549 + - - 0.878202 + - -0.14457 + - 0.0 + - - -0.981079 + - 0.072157 + - 1.57271 + - - -0.981079 + - 0.072157 + - -1.57271 + - - 1.73364 + - 0.533671 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 5c94f592ec..923417a270 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.610666360837456 + value: 18.61066636083745 class: ThermoData xyz_dict: coords: @@ -423,6 +423,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.54936353644364 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.831729 + - -0.256929 + - 0.0 + - - -0.193299 + - 0.848788 + - 0.0 + - - -0.638368 + - -0.591775 + - 0.0 + - - 1.394195 + - -0.430701 + - 0.909571 + - - 1.394195 + - -0.430701 + - -0.909571 + - - -0.324035 + - 1.422785 + - 0.909571 + - - -0.324035 + - 1.422785 + - -0.909571 + - - -1.070094 + - -0.991996 + - 0.909573 + - - -1.070094 + - -0.991996 + - -0.909573 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -547,7 +606,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.915142604209187 + value: 14.915142604209183 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index ab2e34cfdb..2b1337b92d 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.91836469335196 + value: 48.91836469335195 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.08538106099723 + value: 55.085381060997214 class: ThermoData xyz_dict: coords: @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.48480049345194 + value: 55.48480049345193 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.57625706522924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.255642 + - 0.215119 + - -0.0 + - - -1.157617 + - -0.140899 + - -0.0 + - - 0.210354 + - -0.57846 + - 0.0 + - - 1.257013 + - 0.232593 + - 0.748498 + - - 1.257013 + - 0.232593 + - -0.748498 + - - 0.32876 + - -1.655538 + - 0.0 + - - 2.020671 + - -0.329855 + - 1.27051 + - - 0.915987 + - 1.123472 + - 1.259501 + - - 0.915987 + - 1.123472 + - -1.259501 + - - 2.020671 + - -0.329855 + - -1.27051 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index e4a0908e42..c7d1565f4c 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -351,6 +351,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.69468233914269 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.862023 + - -1.0e-06 + - -0.0 + - - -0.502566 + - -1.0e-06 + - -0.645007 + - - -0.502566 + - -1.0e-06 + - 0.645007 + - - 1.459221 + - 0.912918 + - 0.0 + - - 1.459222 + - -0.91292 + - -0.0 + - - -1.04344 + - -1.0e-06 + - -1.575498 + - - -1.04344 + - -1.0e-06 + - 1.575498 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index 5a0c5f6589..a2faf805d5 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -279,6 +279,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 112.62755718077734 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.661359 + - 0.0 + - 0.322154 + - - 0.0 + - 0.0 + - -0.937644 + - - -0.661359 + - -0.0 + - 0.322154 + - - 1.596069 + - 0.0 + - 0.862311 + - - -1.596069 + - -0.0 + - 0.862311 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -324,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 116.12662524814913 + value: 116.12662524814911 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 5d523c70c6..ab2694ed18 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 59.503189020137086 + value: 59.50318902013707 class: ThermoData xyz_dict: coords: @@ -208,13 +208,42 @@ calculated_data: - N - N - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.770806826210304 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.661297 + - -0.052276 + - 0.0 + - - -0.492932 + - 0.152498 + - 0.0 + - - -1.138765 + - -0.688266 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.170017575200674 + value: 57.17001757520066 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 8eddfd8f34..05033c79a0 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 247.04388927106015 + value: 247.0438892710601 class: ThermoData xyz_dict: coords: @@ -97,7 +97,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 247.59072686601147 + value: 247.5907268660114 class: ThermoData xyz_dict: coords: @@ -207,13 +207,42 @@ calculated_data: - N - N - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 248.2438805806757 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.652419 + - - 0.0 + - 0.0 + - -0.438163 + - - 0.0 + - 0.0 + - -1.477841 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 246.0401561171356 + value: 246.04015611713555 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index 423c94242b..48640442ed 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.737656096055261 + value: 7.737656096055259 class: ThermoData xyz_dict: coords: @@ -75,13 +75,37 @@ calculated_data: symbols: - Br - Br + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.857003410312337 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.171566 + - - 0.0 + - 0.0 + - -1.171566 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.254052406549663 + value: 7.254052406549661 class: ThermoData xyz_dict: coords: @@ -182,7 +206,7 @@ reference_data: uncertainty: 0.3 uncertainty_type: +|- units: kJ/mol - value: 190.20000000000002 + value: 190.20000000000005 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index 523683c0fb..7d0c4127f9 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.901976367246753 + value: -23.901976367246746 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.422899232658793 + value: -24.422899232658786 class: ThermoData xyz_dict: coords: @@ -107,13 +107,47 @@ calculated_data: - Br - Br - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.02904391833024 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.781547 + - - -1.619658 + - 0.0 + - -0.298347 + - - 1.619658 + - -0.0 + - -0.298347 + - - -0.0 + - 0.0 + - 1.950243 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.3453252980341 + value: -26.345325298034094 class: ThermoData xyz_dict: coords: @@ -147,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.058978383831903 + value: -27.058978383831896 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index 9387e22d0c..d3f38ba730 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -171,6 +171,30 @@ calculated_data: symbols: - Cl - Cl + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.30467366739378815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.018396 + - - 0.0 + - 0.0 + - -1.018396 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 340909fbb5..a3dd19bfee 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.99557835561106 + value: 56.995578355611045 class: ThermoData xyz_dict: coords: @@ -243,13 +243,47 @@ calculated_data: - C - C - Cl + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.12410048374502 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.245427 + - 0.000156 + - 5.0e-06 + - - 0.600479 + - 6.3e-05 + - 5.0e-06 + - - -0.600512 + - -5.0e-06 + - 6.0e-06 + - - -2.24546 + - -9.8e-05 + - 6.0e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.264509293055085 + value: 60.26450929305507 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index 3340bb6098..2f7706015f 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.460150761212866 + value: -22.46015076121286 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.00229254084918 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.770468 + - - -1.491146 + - -0.0 + - -0.216618 + - - 1.491146 + - -0.0 + - -0.216618 + - - -0.0 + - -0.90006 + - 1.375098 + - - 0.0 + - 0.90006 + - 1.375098 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -363,7 +402,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.613616984065597 + value: -21.613616984065594 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index e3125a0cd1..7fd99555a5 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -244,6 +244,40 @@ calculated_data: - Cl - Cl - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.350511509640544 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.115803 + - -0.686103 + - 0.0 + - - -0.020163 + - 0.169989 + - -1.479245 + - - -0.020163 + - 0.169989 + - 1.479245 + - - -0.205654 + - -1.716969 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 055bd01667..47f43b46f0 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -207,6 +207,35 @@ calculated_data: - C - Cl - Cl + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.966519891038566 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.853188 + - - -1.417446 + - 0.0 + - -0.154161 + - - 1.417446 + - -0.0 + - -0.154161 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index ed0c59f917..fa078d6990 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -305,7 +305,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.404324478166636 + value: -47.40432447816662 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.967890617409694 + value: -35.96789061740968 class: ThermoData xyz_dict: coords: @@ -587,7 +587,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.08341235632258 + value: -36.08341235632257 class: ThermoData xyz_dict: coords: @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.89767263240641 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.712928 + - 0.108165 + - -0.048326 + - - 1.374945 + - 0.790667 + - 0.216423 + - - 1.0e-06 + - -0.258609 + - -0.420552 + - - 0.0 + - -1.513127 + - 0.403118 + - - -1.374943 + - 0.790668 + - 0.216422 + - - -2.712927 + - 0.108166 + - -0.048327 + - - 2.902002 + - 0.001941 + - -1.119719 + - - 2.723421 + - -0.886117 + - 0.402113 + - - 3.530039 + - 0.690751 + - 0.38417 + - - 1.196902 + - 0.918552 + - 1.287555 + - - 1.296921 + - 1.76065 + - -0.283924 + - - -1.29692 + - 1.760651 + - -0.283925 + - - -1.196901 + - 0.918552 + - 1.287555 + - - -2.72342 + - -0.886116 + - 0.402112 + - - -3.530038 + - 0.690752 + - 0.384169 + - - -2.902 + - 0.001942 + - -1.119719 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index 0b514638b2..3dbdf696ee 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.77907770011592 + value: -23.779077700115913 class: ThermoData xyz_dict: coords: @@ -618,7 +618,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.55137424824407 + value: -20.551374248244063 class: ThermoData xyz_dict: coords: @@ -711,13 +711,112 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.595416777672504 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1e-05 + - 1.320386 + - -0.380358 + - - 4.0e-06 + - -0.001396 + - 0.22372 + - - -1.215836 + - -0.667696 + - -0.255541 + - - -2.47687 + - -0.035298 + - 0.320886 + - - 1.215859 + - -0.667658 + - -0.255558 + - - 2.47688 + - -0.03522 + - 0.320852 + - - -2.5e-05 + - 1.903932 + - 0.384933 + - - -1.140487 + - -1.710894 + - 0.066204 + - - -1.251648 + - -0.658749 + - -1.356766 + - - -3.364734 + - -0.579146 + - -0.012289 + - - -2.570245 + - 1.000921 + - -0.008043 + - - -2.449728 + - -0.05286 + - 1.413586 + - - 1.140546 + - -1.710859 + - 0.066189 + - - 1.251655 + - -0.658711 + - -1.356783 + - - 3.364757 + - -0.579041 + - -0.012335 + - - 2.570219 + - 1.001001 + - -0.00808 + - - 2.449754 + - -0.052783 + - 1.413552 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.652787567198555 + value: -28.652787567198548 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 9505758210..dbfa4b5e77 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.691214454807056 + value: 0.6912144548070558 class: ThermoData xyz_dict: coords: @@ -171,6 +171,30 @@ calculated_data: symbols: - F - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.20697651431074587 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.703653 + - - 0.0 + - 0.0 + - -0.703653 + isotopes: + - 19 + - 19 + symbols: + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index ae28a3d488..a6143a3b55 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -119.06545060473269 + value: -119.06545060473266 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -114.39482860254554 + value: -114.39482860254552 class: ThermoData xyz_dict: coords: @@ -207,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -114.64118096627324 + value: -114.64118096627321 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - F - Cl - Cl + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -124.49418763979736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - -0.342133 + - - 0.0 + - 1.080664 + - -1.123749 + - - -0.0 + - -1.080664 + - -1.123749 + - - -1.472782 + - -0.0 + - 0.659436 + - - 1.472782 + - -0.0 + - 0.659436 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -363,7 +402,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -118.50856927660082 + value: -118.5085692766008 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index dbdd16497a..015f94e227 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.134263740721707 + value: 12.134263740721703 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.50771691265266 + value: 13.507716912652656 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - O - O - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.124469526877928 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.497728 + - -0.125126 + - 0.493871 + - - 0.491107 + - 0.369908 + - -0.553098 + - - -0.491107 + - -0.369908 + - -0.553098 + - - -1.497728 + - 0.125126 + - 0.493871 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index 105a4ad852..99290020de 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -46.43450483209954 + value: -46.43450483209953 class: ThermoData xyz_dict: coords: @@ -184,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.22966517352071 + value: -43.229665173520694 class: ThermoData xyz_dict: coords: @@ -207,6 +207,35 @@ calculated_data: - C - F - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.9803520225308 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.600008 + - - -1.03351 + - 0.0 + - -0.200531 + - - 1.03351 + - -0.0 + - -0.200531 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 5fba5fc4db..5517dbee0f 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -144.0383638033227 + value: -144.03836380332268 class: ThermoData xyz_dict: coords: @@ -215,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -140.78433801542712 + value: -140.78433801542707 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - F - F - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -149.87995317819866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.145507 + - -0.0 + - 0.0 + - - -0.633973 + - 1.066146 + - -0.0 + - - -0.633978 + - -1.066143 + - 0.0 + - - 1.316114 + - -3.0e-06 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 8acd46115a..8a382120f5 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.821819959046714 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.208594 + - 0.175091 + - -0.050628 + - - 1.013762 + - 0.188935 + - 0.02431 + - - 0.12056 + - 1.41795 + - 0.186741 + - - -1.28505 + - 1.056388 + - -0.287787 + - - -1.576277 + - -0.376068 + - 0.187711 + - - -0.009138 + - -1.308561 + - -0.024944 + - - 0.125929 + - 1.6706 + - 1.25425 + - - 0.573042 + - 2.252709 + - -0.350715 + - - -2.039251 + - 1.750823 + - 0.09084 + - - -1.32202 + - 1.08785 + - -1.380204 + - - -2.358418 + - -0.858275 + - -0.398094 + - - -1.862614 + - -0.401005 + - 1.24126 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -685,7 +759,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.20156663565462 + value: -33.201566635654615 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 7938c3d2bc..586170bbe2 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.301516772867508 + value: -31.3015167728675 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.21027268773461 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.36218 + - -0.273716 + - -0.020992 + - - 1.174456 + - -0.084147 + - -0.008824 + - - 0.14709 + - -1.212238 + - -0.192141 + - - -1.511291 + - -0.509165 + - 0.111098 + - - -0.931958 + - 1.193695 + - -0.308692 + - - 0.507665 + - 1.276824 + - 0.188739 + - - 0.240047 + - -1.605558 + - -1.208801 + - - 0.358562 + - -2.020558 + - 0.508081 + - - -0.993835 + - 1.345441 + - -1.388405 + - - -1.598081 + - 1.902289 + - 0.18141 + - - 0.526365 + - 1.480878 + - 1.265418 + - - 1.102103 + - 2.04789 + - -0.305814 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 361b2a7227..0bbe9dde73 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -153,7 +153,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.9098339062614067 + value: -1.9098339062614063 class: ThermoData xyz_dict: coords: @@ -171,6 +171,30 @@ calculated_data: symbols: - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.8236493535606274 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.372087 + - - 0.0 + - 0.0 + - -0.372087 + isotopes: + - 1 + - 1 + symbols: + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -225,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.2248063982480776 + value: -0.22480639824807755 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index 93d40523df..8cf13e5622 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -77.42499154755697 + value: -77.42499154755694 class: ThermoData xyz_dict: coords: @@ -567,6 +567,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -88.2550294625973 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.83243 + - -0.560419 + - 0.261761 + - - -0.986171 + - 0.141563 + - -0.641475 + - - 7.0e-06 + - 0.907582 + - 1.4e-05 + - - 0.986175 + - 0.141531 + - 0.641481 + - - 1.832423 + - -0.560438 + - -0.261775 + - - -2.541784 + - -1.124644 + - -0.343169 + - - -2.385088 + - 0.137879 + - 0.90538 + - - -1.262602 + - -1.248421 + - 0.894055 + - - -0.437307 + - 1.532774 + - 0.788004 + - - 0.437331 + - 1.53279 + - -0.787958 + - - 1.262585 + - -1.248414 + - -0.894088 + - - 2.385091 + - 0.13787 + - -0.905374 + - - 2.541769 + - -1.124691 + - 0.343139 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 37a97411d9..597f9c1d65 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.675421598924844 + value: -4.675421598924843 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.184927261943326 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.870214 + - -0.807726 + - 0.385854 + - - 0.915087 + - 0.483732 + - -0.492334 + - - -0.915081 + - 0.48374 + - 0.49233 + - - -1.870226 + - -0.807696 + - -0.38587 + - - 2.869846 + - -0.790054 + - -0.055499 + - - 1.431343 + - -1.793918 + - 0.237746 + - - 1.938127 + - -0.575214 + - 1.447529 + - - -1.938135 + - -0.575172 + - -1.447543 + - - -1.431369 + - -1.793895 + - -0.237772 + - - -2.869857 + - -0.790013 + - 0.055483 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index dede19fada..9ecd04fa85 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -110.29032332314506 + value: -110.29032332314503 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -98.81588881278029 + value: -98.81588881278026 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -118.84718317677608 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.53848 + - 1.75217 + - -0.240333 + - - 0.021567 + - 0.551142 + - 0.381317 + - - 0.761556 + - -0.780801 + - -0.334861 + - - 2.143112 + - -0.944899 + - 0.026276 + - - -1.419459 + - 0.270918 + - -0.36633 + - - -2.149569 + - -0.88548 + - 0.08662 + - - 2.444877 + - -1.912634 + - -0.371811 + - - 2.755211 + - -0.156846 + - -0.418273 + - - 2.275333 + - -0.946905 + - 1.114099 + - - -2.165139 + - -0.941336 + - 1.179923 + - - -3.165763 + - -0.756236 + - -0.281829 + - - -1.710169 + - -1.794801 + - -0.325694 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index 7550faaf03..c8558a5d02 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -75,7 +75,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.650104975129516 + value: -41.65010497512951 class: ThermoData xyz_dict: coords: @@ -423,6 +423,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.65594793106961 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.172938 + - -0.197363 + - -5.0e-05 + - - -0.0 + - 0.587176 + - -2.6e-05 + - - -1.172938 + - -0.197363 + - 4.4e-05 + - - 1.233348 + - -0.83902 + - 0.892087 + - - 2.021846 + - 0.48725 + - -0.000101 + - - 1.233279 + - -0.839069 + - -0.892155 + - - -1.233279 + - -0.839016 + - 0.892188 + - - -1.233348 + - -0.839073 + - -0.892054 + - - -2.021846 + - 0.487249 + - 5.5e-05 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index 5ddd36a5bf..7f47fd1bba 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -165.8025430798766 + value: -165.80254307987656 class: ThermoData xyz_dict: coords: @@ -567,13 +567,92 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -173.48617660148648 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.958927 + - -1.153242 + - -0.038864 + - - -0.951287 + - -0.44409 + - -0.803982 + - - 3.0e-06 + - 0.569884 + - 2.0e-06 + - - -0.751723 + - 1.244245 + - 1.008722 + - - 0.751737 + - 1.244237 + - -1.008719 + - - 0.951283 + - -0.444099 + - 0.803987 + - - 1.958916 + - -1.153262 + - 0.038869 + - - -2.505106 + - -1.739344 + - -0.774545 + - - -2.619883 + - -0.443857 + - 0.45734 + - - -1.485189 + - -1.808359 + - 0.694245 + - - 2.619879 + - -0.443884 + - -0.457335 + - - 2.505088 + - -1.739369 + - 0.77455 + - - 1.485172 + - -1.808374 + - -0.694239 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -160.6738254246228 + value: -160.67382542462275 class: ThermoData xyz_dict: coords: @@ -731,7 +810,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -151.5979648273726 + value: -151.59796482737255 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index 5f5fcb8e6d..b239eacd8e 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -423,6 +423,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.384305440936334 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.391937 + - -0.516555 + - -1.2e-05 + - - -0.0 + - 0.656663 + - 0.000514 + - - -1.391937 + - -0.516555 + - 4.6e-05 + - - 1.378667 + - -1.143437 + - 0.893788 + - - 2.306446 + - 0.077824 + - 0.000194 + - - 1.378599 + - -1.142709 + - -0.894321 + - - -1.378626 + - -1.14272 + - -0.894256 + - - -2.306446 + - 0.077824 + - 0.000274 + - - -1.378639 + - -1.143427 + - 0.893853 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index fc36436a01..622052d1c1 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.93389940943234 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.362836 + - -0.802176 + - 0.179906 + - - -1.0e-05 + - 0.254479 + - -0.433096 + - - -7.3e-05 + - 1.488316 + - 0.41168 + - - 1.362922 + - -0.802037 + - 0.179908 + - - -2.291796 + - -0.297684 + - -0.086146 + - - -1.320417 + - -1.783084 + - -0.297747 + - - -1.282642 + - -0.882292 + - 1.265396 + - - 1.282735 + - -0.882162 + - 1.265397 + - - 1.320604 + - -1.782949 + - -0.297746 + - - 2.291831 + - -0.297451 + - -0.086143 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -529,7 +593,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.9961703968704 + value: -34.99617039687038 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index d44a9cd653..6545f3648b 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.06329684611419 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.215444 + - -0.223227 + - 0.020111 + - - -2.0e-06 + - 0.563536 + - -0.146849 + - - -1.215449 + - -0.223217 + - 0.020161 + - - 2.089716 + - 0.427352 + - -0.060068 + - - 1.275552 + - -0.767992 + - 0.97994 + - - 1.28263 + - -0.964811 + - -0.782243 + - - 1.4e-05 + - 1.327157 + - 0.520692 + - - -1.282673 + - -0.964801 + - -0.782191 + - - -1.275522 + - -0.767982 + - 0.979992 + - - -2.089718 + - 0.427369 + - -0.059984 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index 8bfb715024..1a9b34e6be 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.6619354682031 + value: 48.66193546820308 class: ThermoData xyz_dict: coords: @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 47.63930625362773 + value: 47.639306253627716 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index 8e3a83759a..2fa4d7dffd 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -351,13 +351,62 @@ calculated_data: - N - O - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.136782405988874 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.187928 + - -1.045814 + - 0.638852 + - - 1.27395 + - 0.007711 + - 0.096802 + - - 2.182642 + - 0.623868 + - -0.352598 + - - 0.001358 + - 0.820394 + - -0.0034 + - - -1.273923 + - 0.011132 + - -0.096885 + - - -1.191403 + - -1.047119 + - -0.630203 + - - -2.180559 + - 0.633993 + - 0.347398 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.8651593255781675 + value: 1.865159325578167 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index 37211a9691..57ef13990c 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -315,6 +315,50 @@ calculated_data: - N - O - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.7650193492352058 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.356581 + - -1.095268 + - -0.0 + - - 0.898995 + - 0.000919 + - -0.0 + - - 1.354203 + - 1.098095 + - -0.0 + - - -0.898767 + - -0.001031 + - 0.0 + - - -1.353976 + - -1.098207 + - 0.0 + - - -1.356354 + - 1.095156 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index deff320fa0..38eb8f9706 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.704034472205382 + value: 24.70403447220538 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.351814491432606 + value: 24.3518144914326 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - N - O - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.555085517017705 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.583941 + - -1.224254 + - 0.0 + - - -0.645527 + - -0.024719 + - 0.0 + - - 1.068864 + - 0.742813 + - -0.0 + - - 1.791039 + - -0.132832 + - -0.0 + - - -1.581611 + - 0.72563 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index bc82962099..fa0e89b562 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -153,7 +153,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.0957220572267985 + value: 1.095722057226798 class: ThermoData xyz_dict: coords: @@ -171,6 +171,30 @@ calculated_data: symbols: - N - N + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.9468548091695417 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.54772 + - - 0.0 + - 0.0 + - -0.54772 + isotopes: + - 14 + - 14 + symbols: + - N + - N LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index 2203992ad6..a4daf128fb 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.502641640244094 + value: -7.502641640244093 class: ThermoData xyz_dict: coords: @@ -207,6 +207,35 @@ calculated_data: - O - O - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.364391377567557 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.709574 + - 0.126293 + - 0.0 + - - -0.815047 + - -0.025355 + - 0.0 + - - 0.922388 + - -0.809602 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index cbce6a888d..19274daa03 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -185,7 +185,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.7558407739571056 + value: 1.7558407739571051 class: ThermoData xyz_dict: coords: @@ -208,6 +208,35 @@ calculated_data: - O - O - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.19741118575784 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.597972 + - 0.124411 + - 0.0 + - - -0.721635 + - -0.026022 + - 0.0 + - - 0.963818 + - -0.779823 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 603ef76544..f1eb00a261 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -279,6 +279,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.7479678508662735 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.729461 + - -3.3e-05 + - 0.0 + - - -0.43835 + - 0.750025 + - 0.0 + - - -0.438421 + - -0.74998 + - 0.0 + - - 1.30294 + - -6.1e-05 + - -0.927323 + - - 1.30294 + - -6.1e-05 + - 0.927323 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -363,7 +402,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.817916882298272 + value: 5.81791688229827 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index 1e53e64f4a..fb5dc13113 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -172,6 +172,30 @@ calculated_data: symbols: - O - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.5720420773815732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.602818 + - - 0.0 + - 0.0 + - -0.602818 + isotopes: + - 16 + - 16 + symbols: + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -298,6 +322,6 @@ reference_data: zpe: class: ScalarQuantity units: kJ/mol - value: 9.419155000000002 + value: 9.419155000000003 smiles: '[O][O]' symmetry_number: 2.0 diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index 9d09038011..ee4883c886 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.946110934048086 + value: 30.94611093404808 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.93086290409408 + value: 28.930862904094074 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.35832929709553 + value: 28.358329297095523 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.85354579951623 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.187446 + - -0.175977 + - 0.0 + - - 0.003222 + - 0.45777 + - 0.0 + - - -1.063017 + - -0.213481 + - -0.0 + - - -1.00278 + - -1.296739 + - -0.0 + - - -1.975903 + - 0.367435 + - -0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index 9d81424741..2cd23dc980 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.680583767054436 + value: -10.680583767054433 class: ThermoData xyz_dict: coords: @@ -207,6 +207,35 @@ calculated_data: - S - S - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.658402986015187 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.307132 + - -0.166862 + - -0.0 + - - -0.508687 + - 0.448724 + - 0.0 + - - -1.573249 + - -0.558888 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index b410d72541..9d5a93a57c 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.80815001783485 + value: 30.808150017834844 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.10732348792991 + value: 31.107323487929904 class: ThermoData xyz_dict: coords: @@ -154,7 +154,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.232517355492476 + value: 30.23251735549247 class: ThermoData xyz_dict: coords: @@ -172,13 +172,37 @@ calculated_data: symbols: - S - S + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.724841188645698 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.961175 + - - 0.0 + - 0.0 + - -0.961175 + isotopes: + - 32 + - 32 + symbols: + - S + - S LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.217141192551313 + value: 31.217141192551306 class: ThermoData xyz_dict: coords: @@ -202,7 +226,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.020660081594766 + value: 31.02066008159476 class: ThermoData xyz_dict: coords: @@ -290,7 +314,7 @@ reference_data: zpe: class: ScalarQuantity units: kJ/mol - value: 4.332740000000001 + value: 4.332740000000002 NIST Chemistry WebBook: class: ReferenceDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index 98c6f42aa9..db291837bb 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -285,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.379129590597813 + value: -18.379129590597806 class: ThermoData xyz_dict: coords: @@ -387,6 +387,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.162176122389344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.765212 + - 1.3e-05 + - -4.1e-05 + - - 0.765212 + - -1.3e-05 + - 4.1e-05 + - - -1.163554 + - 0.04318 + - -1.017564 + - - -1.163651 + - -0.902743 + - 0.471308 + - - -1.163626 + - 0.859621 + - 0.546065 + - - 1.163651 + - 0.902746 + - -0.471303 + - - 1.163626 + - -0.859618 + - -0.546071 + - - 1.163554 + - -0.043187 + - 1.017564 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 5782f731d0..6aad75d3b8 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.57629281744394 + value: 35.57629281744393 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.538235720412169 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.161163 + - -0.231534 + - 3.1e-05 + - - 0.633694 + - 0.433017 + - 2.2e-05 + - - 0.386226 + - 1.738525 + - 1.5e-05 + - - -0.633704 + - -0.43302 + - 2.2e-05 + - - -0.386235 + - -1.738527 + - 1.5e-05 + - - -2.161172 + - 0.231532 + - 3.1e-05 + - - 1.151992 + - 2.392983 + - 1.7e-05 + - - -0.582209 + - 2.047835 + - 1.4e-05 + - - 0.5822 + - -2.047837 + - 1.5e-05 + - - -1.152001 + - -2.392986 + - 1.7e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index a612c155e8..3d316def87 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.937011358056422 + value: -10.937011358056418 class: ThermoData xyz_dict: coords: @@ -423,6 +423,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.645999626054024 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.644286 + - -0.351195 + - -0.057068 + - - 0.495332 + - 0.640248 + - 0.092213 + - - -1.178392 + - -0.104069 + - -0.086948 + - - 1.595447 + - -0.866615 + - -1.018348 + - - 1.619252 + - -1.107954 + - 0.731387 + - - 2.605913 + - 0.168652 + - 0.008687 + - - 0.52946 + - 1.395881 + - -0.695967 + - - 0.542122 + - 1.167928 + - 1.046192 + - - -1.107345 + - -0.918075 + - 0.980834 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index a6c593e766..1736fde979 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.75203048518607 + value: -53.752030485186054 class: ThermoData xyz_dict: coords: @@ -423,6 +423,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.93864728213011 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.219557 + - -0.222281 + - -9.0e-06 + - - -0.087454 + - 0.548783 + - -3.0e-05 + - - -1.15213 + - -0.401329 + - 7.7e-05 + - - 1.283848 + - -0.859671 + - 0.884941 + - - 1.283796 + - -0.859808 + - -0.884865 + - - 2.073357 + - 0.460752 + - -8.8e-05 + - - -0.139895 + - 1.196131 + - 0.887492 + - - -0.139949 + - 1.195991 + - -0.887651 + - - -1.983693 + - 0.081012 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -488,7 +547,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.21012334720325 + value: -55.210123347203236 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 564a9f21f5..fc4b88bc18 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.12518522077703 + value: -27.125185220777023 class: ThermoData xyz_dict: coords: @@ -351,6 +351,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.98177960934849 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.198509 + - -0.20874 + - 0.0 + - - 0.035537 + - 0.438272 + - 0.0 + - - -1.209962 + - -0.108844 + - 0.0 + - - 1.258609 + - -1.292522 + - 0.0 + - - 2.126687 + - 0.345196 + - 0.0 + - - -0.029172 + - 1.52068 + - 0.0 + - - -1.130296 + - -1.07013 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index 4b04d8fbe1..1f22d982b7 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -285,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.00867636712746 + value: -31.008676367127453 class: ThermoData xyz_dict: coords: @@ -387,6 +387,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.80897102306638 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.178169 + - -0.204232 + - -3.0e-06 + - - -0.238816 + - 0.474739 + - 5.0e-06 + - - -1.240841 + - -0.370204 + - 8.6e-05 + - - 1.263329 + - -0.850967 + - 0.88415 + - - 1.263271 + - -0.851066 + - -0.884089 + - - 2.014995 + - 0.519307 + - -7.1e-05 + - - -0.179942 + - 1.20566 + - 0.893774 + - - -0.180001 + - 1.205559 + - -0.89385 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -447,7 +501,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.021212248151265 + value: -41.02121224815125 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index c3d13f9249..c9200d9b99 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.8459318200059887 + value: -1.8459318200059882 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index e10ffaf3c8..f9930d8746 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -567,6 +567,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.106682966344003 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.556159 + - -0.995566 + - -0.148887 + - - 1.821208 + - -0.115774 + - -0.031482 + - - 0.862974 + - 0.998858 + - 0.118545 + - - -0.42256 + - 0.692907 + - -0.35748 + - - -1.126008 + - -0.271793 + - 0.433508 + - - -2.50161 + - -0.45762 + - -0.175363 + - - 1.225635 + - 1.846974 + - -0.465528 + - - 0.84801 + - 1.295768 + - 1.177546 + - - -0.571968 + - -1.219199 + - 0.444701 + - - -1.198445 + - 0.090554 + - 1.469413 + - - -3.075175 + - -1.18638 + - 0.402812 + - - -2.41797 + - -0.818659 + - -1.202396 + - - -3.048735 + - 0.487465 + - -0.184907 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -652,7 +731,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.587745697346632 + value: -15.587745697346628 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index 6c7a6f66d4..093f16dbf8 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -567,6 +567,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.5159705269326 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.063129 + - -0.584174 + - 3.0e-06 + - - 1.359111 + - 0.549047 + - -4.0e-06 + - - 0.013948 + - 0.708519 + - -1.5e-05 + - - -0.791949 + - -0.472381 + - -2.2e-05 + - - -2.245682 + - -0.040872 + - -3.4e-05 + - - 3.142984 + - -0.526583 + - 1.2e-05 + - - 1.616758 + - -1.568867 + - -1.0e-06 + - - 1.841615 + - 1.520683 + - 0.0 + - - -0.555686 + - -1.073332 + - -0.886986 + - - -0.555701 + - -1.073332 + - 0.886945 + - - -2.468839 + - 0.557965 + - 0.885513 + - - -2.468824 + - 0.557964 + - -0.885586 + - - -2.899509 + - -0.916844 + - -3.9e-05 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index 0b16887a9a..0c555433f8 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -100.22735531156276 + value: -100.22735531156273 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -103.98033486022857 + value: -103.98033486022854 class: ThermoData xyz_dict: coords: @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -112.23018515906921 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.141726 + - -0.881254 + - -6.0e-06 + - - 1.044728 + - 0.154932 + - 4.9e-05 + - - -0.17222 + - -0.433978 + - 6.3e-05 + - - -1.313206 + - 0.457745 + - 0.000115 + - - -2.560897 + - -0.401558 + - 0.000121 + - - 1.207118 + - 1.348741 + - 7.7e-05 + - - 2.049494 + - -1.521435 + - 0.880184 + - - 3.109245 + - -0.383979 + - -9.0e-06 + - - 2.049459 + - -1.521378 + - -0.880233 + - - -1.25671 + - 1.100636 + - -0.881525 + - - -1.256668 + - 1.100589 + - 0.881786 + - - -2.59398 + - -1.039915 + - 0.885747 + - - -3.450497 + - 0.233738 + - 0.00016 + - - -2.594022 + - -1.039867 + - -0.885537 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index bf82737d62..7441acfd52 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.167673169736965 + value: -13.167673169736961 class: ThermoData xyz_dict: coords: @@ -171,6 +171,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.22513354944611 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.06755 + - -0.401923 + - -1.2e-05 + - - 1.016493 + - 0.689489 + - -7.5e-05 + - - -0.823857 + - -0.059191 + - 0.000475 + - - 1.983735 + - -1.03481 + - -0.885106 + - - 3.062486 + - 0.057416 + - -0.000313 + - - 1.984075 + - -1.03438 + - 0.885422 + - - 1.061164 + - 1.315174 + - 0.888271 + - - 1.060812 + - 1.314732 + - -0.88875 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 01374378c7..babc7c5f99 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.81802141573505 + value: -107.81802141573502 class: ThermoData xyz_dict: coords: @@ -556,7 +556,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.21767254904614 + value: -107.21767254904611 class: ThermoData xyz_dict: coords: @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -130.993177311332 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.038482 + - 0.250481 + - -0.287141 + - - 1.545894 + - 0.384893 + - -0.506844 + - - 0.87872 + - -0.322861 + - 0.585142 + - - -0.638518 + - -0.866176 + - 0.360119 + - - -0.761019 + - -1.48918 + - -0.953206 + - - -1.296045 + - 0.683757 + - 0.208297 + - - -2.627214 + - 0.724853 + - -0.330275 + - - 3.329629 + - 0.667447 + - 0.679163 + - - 3.343222 + - -0.797321 + - -0.319499 + - - 3.574856 + - 0.791619 + - -1.071744 + - - 1.233111 + - -0.063352 + - -1.45179 + - - 1.216522 + - 1.424406 + - -0.476597 + - - -2.665712 + - 0.247096 + - -1.31115 + - - -2.87484 + - 1.78154 + - -0.423942 + - - -3.344911 + - 0.2462 + - 0.344791 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -823,7 +912,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -110.76269667224435 + value: -110.76269667224433 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index a83b0bd044..99bba8bafe 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.48571114291837 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.731527 + - -0.038784 + - 0.642802 + - - -1.708041 + - -0.85312 + - -0.151082 + - - -0.688134 + - -0.003441 + - -0.918115 + - - 0.464673 + - 0.98731 + - 0.111807 + - - 1.607636 + - -0.298668 + - 0.748522 + - - 2.581038 + - -0.863931 + - -0.283327 + - - -2.239933 + - 0.593892 + - 1.384989 + - - -3.432815 + - -0.693981 + - 1.166064 + - - -3.313328 + - 0.611383 + - -0.0185 + - - -2.229715 + - -1.483308 + - -0.882415 + - - -1.183098 + - -1.543394 + - 0.518105 + - - -0.098628 + - -0.62117 + - -1.599357 + - - -1.201483 + - 0.741331 + - -1.533283 + - - 2.150525 + - 0.209045 + - 1.549562 + - - 1.021697 + - -1.091498 + - 1.219764 + - - 3.250814 + - -1.592895 + - 0.185055 + - - 2.058603 + - -1.373977 + - -1.096269 + - - 3.189105 + - -0.069826 + - -0.721473 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index 18e0469953..7002dae14f 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.11548229979322 + value: 29.115482299793214 class: ThermoData xyz_dict: coords: @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.781344874361857 + value: 30.78134487436185 class: ThermoData xyz_dict: coords: @@ -352,6 +352,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.443166552636452 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.692643 + - 5.9e-05 + - -0.00278 + - - 0.794839 + - 9.4e-05 + - -0.022968 + - - -1.107264 + - -0.880614 + - -0.502843 + - - -1.107041 + - 0.891624 + - -0.483347 + - - -1.090702 + - -0.011206 + - 1.025616 + - - 1.352301 + - -0.926909 + - 0.028959 + - - 1.352537 + - 0.925594 + - 0.049249 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -407,7 +456,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.967054618803697 + value: 28.96705461880369 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index a702c68ea5..b0add31856 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -545,7 +545,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.305756422927246 + value: 29.30575642292724 class: ThermoData xyz_dict: coords: @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.686054374006814 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.327486 + - 0.007189 + - -0.230497 + - - 1.637093 + - 1.208064 + - -0.080889 + - - 0.271504 + - 1.200077 + - 0.193858 + - - -0.430846 + - -0.002913 + - 0.323815 + - - 0.276137 + - -1.200764 + - 0.173158 + - - 1.641738 + - -1.198743 + - -0.101641 + - - -1.921699 + - -0.008028 + - 0.583424 + - - -2.756153 + - 0.001518 + - -0.709255 + - - 3.391054 + - 0.011056 + - -0.440954 + - - 2.163034 + - 2.152098 + - -0.173277 + - - -0.257063 + - 2.140831 + - 0.314718 + - - -0.248793 + - -2.145495 + - 0.277761 + - - 2.171314 + - -2.139007 + - -0.210275 + - - -2.184108 + - -0.89078 + - 1.175359 + - - -2.187491 + - 0.863359 + - 1.190496 + - - -2.5353 + - -0.875106 + - -1.324091 + - - -2.538703 + - 0.889467 + - -1.308864 + - - -3.826487 + - -0.002488 + - -0.484221 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index a40d6165c6..573f5fb684 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.849031819826978 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.47153 + - -0.33554 + - 0.082562 + - - 1.317479 + - 0.613276 + - -0.258032 + - - -0.010065 + - 0.19947 + - 0.364747 + - - -0.726118 + - -1.086738 + - -0.145991 + - - -2.080746 + - -0.339356 + - -0.018992 + - - -1.295437 + - 0.999273 + - 0.007311 + - - 3.405207 + - -0.01347 + - -0.386576 + - - 2.262402 + - -1.353278 + - -0.260479 + - - 2.640385 + - -0.379308 + - 1.163142 + - - 1.567368 + - 1.628999 + - 0.073496 + - - 1.196583 + - 0.668671 + - -1.347427 + - - 0.097533 + - 0.147663 + - 1.454983 + - - -0.596774 + - -2.008024 + - 0.425775 + - - -0.47455 + - -1.288171 + - -1.192146 + - - -2.566361 + - -0.542491 + - 0.938646 + - - -2.813654 + - -0.481208 + - -0.815561 + - - -1.219673 + - 1.441281 + - -0.99094 + - - -1.624518 + - 1.772383 + - 0.705191 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -857,7 +961,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.5699157937172314 + value: -6.569915793717231 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index 70de6fc3be..fb36febc37 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -92.25598241219625 + value: -92.25598241219622 class: ThermoData xyz_dict: coords: @@ -459,13 +459,77 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -94.91525762197797 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.429218 + - -0.579268 + - -0.187623 + - - 0.736012 + - 0.569436 + - 0.271646 + - - -0.682772 + - 0.604605 + - -0.265232 + - - -1.322797 + - -0.579972 + - 0.222346 + - - 0.845769 + - -1.323894 + - 0.001315 + - - 1.290911 + - 1.443649 + - -0.077482 + - - 0.702642 + - 0.601695 + - 1.37054 + - - -0.654275 + - 0.608067 + - -1.362157 + - - -1.201521 + - 1.509129 + - 0.081944 + - - -2.129996 + - -0.723148 + - -0.278373 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.47650515304876 + value: -90.47650515304873 class: ThermoData xyz_dict: coords: @@ -593,7 +657,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -86.77740714406688 + value: -86.77740714406687 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 339bf3a567..1fb7d9f95c 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.863581778911493 + value: 13.86358177891149 class: ThermoData xyz_dict: coords: @@ -315,6 +315,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.83285363178609 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.663479 + - -3.7e-05 + - -0.0 + - - -0.6635 + - 7.0e-06 + - -2.0e-06 + - - 1.234649 + - 0.922468 + - 0.0 + - - 1.234587 + - -0.922581 + - 0.0 + - - -1.234608 + - 0.92255 + - -2.0e-06 + - - -1.234669 + - -0.922498 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index 1dc9156145..b593b502dc 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.071115533335827 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.462735 + - -0.560571 + - -0.245672 + - - 0.730677 + - 0.589968 + - 0.284416 + - - -0.682434 + - 0.602565 + - -0.293415 + - - -1.40905 + - -0.603097 + - 0.134437 + - - 2.341574 + - -0.685011 + - 0.245855 + - - 0.898005 + - -1.389085 + - -0.077775 + - - 1.24382 + - 1.511329 + - -0.012277 + - - 0.656393 + - 0.6086 + - 1.387702 + - - -0.602593 + - 0.575927 + - -1.383727 + - - -1.182978 + - 1.543473 + - -0.017289 + - - -1.721481 + - -0.502743 + - 1.095706 + - - -2.239036 + - -0.742492 + - -0.431087 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -611,7 +685,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.84558764347628 + value: -6.845587643476279 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index 04820cf9ae..dc739189cf 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.20332064905854 + value: 84.20332064905851 class: ThermoData xyz_dict: coords: @@ -146,7 +146,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.39614546029334 + value: 84.39614546029331 class: ThermoData xyz_dict: coords: @@ -234,7 +234,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 86.1477839664667 + value: 86.14778396646668 class: ThermoData xyz_dict: coords: @@ -278,7 +278,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 85.97613279641011 + value: 85.97613279641008 class: ThermoData xyz_dict: coords: @@ -316,6 +316,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 83.66112217807053 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.843347 + - 0.153376 + - -0.000534 + - - -0.610586 + - -0.025707 + - -0.000116 + - - 1.689309 + - -0.521909 + - 0.000657 + - - -0.962491 + - -0.577495 + - -0.885964 + - - -1.125799 + - 0.941536 + - -0.001839 + - - -0.962377 + - -0.574274 + - 0.887776 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -366,7 +410,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.74831363640284 + value: 84.74831363640281 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index f68c834fc3..8dc36958b9 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -91,7 +91,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 119.50595383434077 + value: 119.50595383434074 class: ThermoData xyz_dict: coords: @@ -247,7 +247,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 121.61799169624693 + value: 121.61799169624692 class: ThermoData xyz_dict: coords: @@ -280,6 +280,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 118.06530116286199 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.944853 + - 1.0e-06 + - -0.050278 + - - 0.497482 + - 0.0 + - -0.015785 + - - 0.575153 + - -1.3e-05 + - 1.097962 + - - 1.008156 + - -0.909732 + - -0.366659 + - - 1.008157 + - 0.909739 + - -0.366642 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -325,7 +364,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 118.73184091615275 + value: 118.73184091615272 class: ThermoData xyz_dict: coords: @@ -364,7 +403,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 121.45164446903884 + value: 121.45164446903881 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index c01dab779e..db59f78172 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.60048241383219 + value: -9.600482413832186 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.422721622796676 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.250851 + - -0.103765 + - 0.0 + - - 0.002771 + - 0.022983 + - 0.0 + - - -1.220662 + - 0.005922 + - 0.0 + - - 2.152438 + - 0.47091 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -283,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.567523635551935 + value: -7.567523635551933 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index 78f51e2124..69b6eb6b77 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -243,6 +243,40 @@ calculated_data: - C - F - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.821508971127265 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.288162 + - - 0.0 + - 0.0 + - 0.094935 + - - 0.0 + - 0.0 + - -1.184095 + - - 0.0 + - 0.0 + - 2.348996 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index c18d118556..e7d51736f9 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.791162671333844 + value: -20.791162671333836 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.780091333138426 + value: -25.78009133313842 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.81169328754827 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.831107 + - 3.0e-06 + - -0.0 + - - 1.132306 + - 1.206212 + - -0.0 + - - -0.261125 + - 1.214542 + - -0.0 + - - -0.930582 + - -2.0e-06 + - -0.0 + - - -0.26112 + - -1.214544 + - -0.0 + - - 1.13231 + - -1.20621 + - -0.0 + - - -2.283342 + - -5.0e-06 + - -0.0 + - - 2.914585 + - 5.0e-06 + - -0.0 + - - 1.670672 + - 2.14695 + - -0.0 + - - -0.828507 + - 2.136864 + - -0.0 + - - -0.8285 + - -2.136868 + - -0.0 + - - 1.67068 + - -2.146946 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index dc13ce4c21..f7d4ffbbf7 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -185,7 +185,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.8007696931567034 + value: 3.8007696931567025 class: ThermoData xyz_dict: coords: @@ -208,6 +208,35 @@ calculated_data: - F - O - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.065045026969466 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.329528 + - -0.198988 + - 0.0 + - - -0.315424 + - 0.525565 + - 0.0 + - - -1.160188 + - -0.305069 + - -0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index 82894f41f8..0d6bbc7626 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.75804993852661 + value: -61.7580499385266 class: ThermoData xyz_dict: coords: @@ -387,6 +387,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.08307698857313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.191317 + - -0.22165 + - -0.0 + - - -0.110696 + - 0.549507 + - -0.0 + - - -1.188939 + - -0.34385 + - 6.0e-06 + - - 2.040702 + - 0.467935 + - -5.0e-06 + - - 1.262523 + - -0.856149 + - -0.886178 + - - 1.262528 + - -0.856142 + - 0.886182 + - - -0.206803 + - 1.177915 + - 0.89038 + - - -0.206807 + - 1.177908 + - -0.890385 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 6943e84444..92e28063ba 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -279,6 +279,45 @@ calculated_data: - F - F - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -170.6325449894167 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.7e-05 + - 2.8e-05 + - -0.339736 + - - 0.594749 + - -1.107714 + - 0.128354 + - - -1.256697 + - 0.038795 + - 0.12849 + - - 0.661932 + - 1.068939 + - 0.128449 + - - -7.8e-05 + - 6.5e-05 + - -1.430022 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index 5e07fcedfb..faca358ff6 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -98,7 +98,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.848126494867536 + value: -42.84812649486752 class: ThermoData xyz_dict: coords: @@ -208,6 +208,35 @@ calculated_data: - F - C - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.151171253423094 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.101722 + - -0.123606 + - 0.0 + - - -0.126125 + - 0.405741 + - 0.0 + - - -1.143705 + - -0.166156 + - -0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index 57d7cc7833..610348a14f 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -155,7 +155,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.79091759639988 + value: 36.790917596399865 class: ThermoData xyz_dict: coords: @@ -207,6 +207,35 @@ calculated_data: - C - F - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.88803645048039 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.700956 + - 0.190968 + - -0.0 + - - -0.593414 + - -0.030655 + - 0.0 + - - 1.115178 + - -0.856523 + - -0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index 68efe0a862..87cb71790e 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.15986879281403 + value: 57.159868792814024 class: ThermoData xyz_dict: coords: @@ -172,6 +172,30 @@ calculated_data: symbols: - C - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.55024241702224 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.766488 + - - 0.0 + - 0.0 + - -0.51219 + isotopes: + - 12 + - 19 + symbols: + - C + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 21a1371301..4c467f7a86 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -130,7 +130,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.33485990252092 + value: 26.33485990252091 class: ThermoData xyz_dict: coords: @@ -172,13 +172,37 @@ calculated_data: symbols: - O - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.140809520889373 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.714838 + - - 0.0 + - 0.0 + - -0.636218 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.901518196459104 + value: 23.901518196459097 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index 14537e4a57..61d9be0a14 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -216,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 222.93270275896893 + value: 222.93270275896887 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 1c4e24d32b..af2c92edba 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.790650061608574 + value: -24.790650061608567 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.77974651353681 + value: -25.779746513536804 class: ThermoData xyz_dict: coords: @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.035905299576836 + value: -24.03590529957683 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.378781148316925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.521695 + - - 0.0 + - -0.0 + - -0.678242 + - - 0.938612 + - 0.0 + - 1.114112 + - - -0.938612 + - -0.0 + - 1.114112 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index afc48bc33c..30a4efd7d3 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -100.51069957985499 + value: -100.51069957985496 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -116.00033209249999 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.3051 + - - -1.137582 + - 0.0 + - -0.209338 + - - 1.137582 + - -0.0 + - -0.209338 + - - -0.0 + - 0.0 + - 1.46073 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index b9970bcbe0..e3083d11db 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -87.6738815096121 + value: -87.67388150961207 class: ThermoData xyz_dict: coords: @@ -246,7 +246,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -84.50685955393108 + value: -84.50685955393106 class: ThermoData xyz_dict: coords: @@ -279,13 +279,52 @@ calculated_data: - O - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -92.89528673564791 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.134761 + - -0.39956 + - 0.000181 + - - -1.132196 + - 0.262952 + - 6.0e-05 + - - 1.119986 + - 0.087809 + - 0.000398 + - - -0.096966 + - -1.497641 + - 0.000132 + - - 1.051029 + - 1.05587 + - 0.000435 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -88.71673971261792 + value: -88.7167397126179 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index 7774535ff4..bfe9fd0337 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -155,7 +155,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.114638707862904 + value: 13.1146387078629 class: ThermoData xyz_dict: coords: @@ -207,6 +207,35 @@ calculated_data: - C - O - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.0614322609887648 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.52559 + - 0.287644 + - -0.0 + - - -0.639501 + - -0.023791 + - 0.0 + - - 1.345258 + - -0.934448 + - -0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index dcd46e030e..f842cec64c 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -215,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.25543968343229 + value: -41.25543968343228 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.25498356804056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.696412 + - -0.427598 + - -0.0 + - - 1.593507 + - 0.333119 + - -0.0 + - - -1.036375 + - 0.078438 + - 0.0 + - - 0.746151 + - -1.522715 + - -0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index af799158e6..dd62e7cf23 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -87.88852392747003 + value: -87.88852392747 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -94.93491691472876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.09274 + - -0.194438 + - 0.0 + - - -0.131474 + - 0.377128 + - 0.0 + - - -1.128677 + - -0.247697 + - -0.0 + - - -0.014837 + - 1.466814 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index 3870c9e3a8..59b5fa223e 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -208,6 +208,35 @@ calculated_data: - C - H - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.609641856292752 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.559536 + - -0.17642 + - 0.0 + - - 1.361502 + - 0.616316 + - 0.0 + - - -0.591868 + - 0.054196 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index c067d54e0c..ceb751e7ef 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -216,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.004572930626438 + value: -31.00457293062643 class: ThermoData xyz_dict: coords: @@ -244,6 +244,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.52700506985437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.008267 + - -0.209444 + - -5.0e-06 + - - -1.166102 + - 0.168335 + - 5.0e-06 + - - 1.162785 + - 0.152764 + - 5.0e-06 + - - 0.011587 + - -1.373753 + - -3.8e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index 2bc86dcd7d..dea088f4b1 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -243,6 +243,40 @@ calculated_data: - N - C - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.726508903361925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.082452 + - -0.122659 + - 0.0 + - - -0.238414 + - 0.037843 + - -0.0 + - - -1.412576 + - -0.006306 + - -0.0 + - - 1.449712 + - 0.774636 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 7ecc270de1..872d6bc733 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.43976253677179 + value: 57.439762536771774 class: ThermoData xyz_dict: coords: @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.87598941270082 + value: 53.875989412700804 class: ThermoData xyz_dict: coords: @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 69.56258003744428 + value: 69.56258003744425 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.965545703266564 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.099876 + - -1.2e-05 + - -0.0 + - - 0.758925 + - -2.0e-06 + - -0.0 + - - -0.126729 + - 1.178171 + - 0.0 + - - -1.403477 + - 0.737554 + - 0.0 + - - -1.403488 + - -0.737526 + - 0.0 + - - -0.126746 + - -1.178162 + - 0.0 + - - 2.666296 + - 0.924841 + - -0.0 + - - 2.666282 + - -0.924873 + - -0.0 + - - 0.21752 + - 2.20252 + - -0.0 + - - -2.295402 + - 1.349824 + - 0.0 + - - -2.295422 + - -1.349783 + - 0.0 + - - 0.217487 + - -2.202516 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index 7c64834eec..5377f1d3ca 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -423,6 +423,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.69122339654807 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000254 + - -1.159576 + - 0.0 + - - -1.093921 + - -0.347621 + - 0.0 + - - -0.717504 + - 0.956842 + - 0.0 + - - 0.717107 + - 0.95715 + - 0.0 + - - 1.09409 + - -0.347149 + - 0.0 + - - -2.047874 + - -0.846722 + - 0.0 + - - -1.372325 + - 1.813491 + - 0.0 + - - 1.37155 + - 1.814086 + - 0.0 + - - 2.048258 + - -0.84584 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -547,7 +606,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.376549986078527 + value: 1.3765499860785266 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index d5d7f979b2..b9a66076f1 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.73875941884246 + value: -47.73875941884245 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.95153505178195 + value: -43.95153505178194 class: ThermoData xyz_dict: coords: @@ -315,6 +315,50 @@ calculated_data: - O - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.72610331741146 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.721088 + - -0.173633 + - -0.0 + - - 0.658069 + - 0.387698 + - -0.0 + - - -0.658073 + - -0.3877 + - 0.0 + - - -1.721092 + - 0.173631 + - 0.0 + - - 0.540054 + - 1.490139 + - -0.0 + - - -0.540058 + - -1.490142 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index 9b87a101f1..5616504dc6 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -315,6 +315,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.998991593935543 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.710278 + - 0.079755 + - 0.102966 + - - -0.710268 + - 0.079874 + - -0.102872 + - - 1.144242 + - 0.315321 + - -0.781968 + - - 1.057435 + - -0.835609 + - 0.381642 + - - -1.057442 + - -0.835195 + - -0.382489 + - - -1.144228 + - 0.314538 + - 0.782305 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 1dc128cfd3..f5d10f490d 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.879500169350187 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.189854 + - 0.262399 + - 0.00084 + - - 0.858604 + - 0.698462 + - 0.000364 + - - -0.179897 + - -0.18567 + - -0.000107 + - - 0.168009 + - -1.484152 + - -8.9e-05 + - - -1.766274 + - 0.36783 + - -0.000659 + - - 2.672684 + - 0.595614 + - 0.829816 + - - 2.673326 + - 0.595766 + - -0.8277 + - - 0.61273 + - 1.678723 + - 0.000365 + - - -0.562718 + - -2.172942 + - -0.000428 + - - 1.145064 + - -1.737721 + - 0.000259 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -593,7 +657,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.591917857423773 + value: 22.591917857423766 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index 18522f2242..7073a0778b 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -52,7 +52,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.56369485014656 + value: 54.56369485014655 class: ThermoData xyz_dict: coords: @@ -208,7 +208,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.61872403436668 + value: 54.618724034366664 class: ThermoData xyz_dict: coords: @@ -280,13 +280,52 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.28671553013425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.593714 + - -0.027538 + - 0.083011 + - - -0.742441 + - 0.156398 + - -0.033153 + - - 1.023751 + - -0.901708 + - -0.20366 + - - 1.132891 + - 0.79249 + - -0.155946 + - - -1.15156 + - -0.781038 + - 0.029525 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 49.47641612302005 + value: 49.47641612302004 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index d91191e03d..bd918e854c 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -215,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.12165495154026 + value: 61.12165495154024 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - N - N - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.0827120882685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115035 + - -0.13467 + - 0.0 + - - -0.112514 + - 0.024394 + - 0.0 + - - -1.243381 + - 0.002466 + - 0.0 + - - 1.585919 + - 0.769552 + - 0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index f0a9a2b42d..695c5eaa4a 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -75,6 +75,30 @@ calculated_data: symbols: - Br - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.0507410803052 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.042317 + - - 0.0 + - 0.0 + - -1.381885 + isotopes: + - 79 + - 1 + symbols: + - Br + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -182,7 +206,7 @@ reference_data: uncertainty: 0.2 uncertainty_type: +|- units: kJ/mol - value: 362.40000000000003 + value: 362.4000000000001 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index c81adb97ef..dfed855db6 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.170675968263215 + value: -22.170675968263208 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.98751161255269 + value: -22.987511612552684 class: ThermoData xyz_dict: coords: @@ -171,6 +171,30 @@ calculated_data: symbols: - Cl - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.486211730865126 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.072934 + - - 0.0 + - 0.0 + - -1.209887 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index edad93ccce..816b34fd3a 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -207,6 +207,35 @@ calculated_data: - C - N - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.66545703838449 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.497561 + - - 0.0 + - 0.0 + - 0.651044 + - - 0.0 + - 0.0 + - -1.563825 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 6946821430..5409631ec8 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -171,6 +171,30 @@ calculated_data: symbols: - F - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.77100213845915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.090591 + - - 0.0 + - 0.0 + - -0.829489 + isotopes: + - 19 + - 1 + symbols: + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index eec55727f4..5fd451d5d5 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -207,6 +207,35 @@ calculated_data: - C - N - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.9296465627939 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.739976 + - - 0.0 + - 0.0 + - -0.428406 + - - 0.0 + - 0.0 + - -1.427261 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -271,7 +300,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.512910210099975 + value: 48.51291021009996 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index 53848a190b..3ae63134d8 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.174326251922285 + value: -29.174326251922277 class: ThermoData xyz_dict: coords: @@ -215,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.565168028616405 + value: -28.565168028616398 class: ThermoData xyz_dict: coords: @@ -243,13 +243,47 @@ calculated_data: - O - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.479776838315185 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.714974 + - -0.130675 + - -0.027911 + - - 0.714974 + - 0.130675 + - -0.027911 + - - -1.029742 + - 0.649923 + - 0.44603 + - - 1.029742 + - -0.649923 + - 0.44603 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.637568973283166 + value: -30.63756897328316 class: ThermoData xyz_dict: coords: @@ -283,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.629034380010523 + value: -30.629034380010516 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index 7764f1b6b2..408055d2cc 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.769862824527922 + value: -5.76986282452792 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.837592830693226 + value: -4.837592830693224 class: ThermoData xyz_dict: coords: @@ -207,13 +207,42 @@ calculated_data: - S - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.374549727780066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.103787 + - - -0.971123 + - 0.0 + - -0.824758 + - - 0.971123 + - -0.0 + - -0.824758 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.084644570929055 + value: -6.084644570929053 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 3866cc1ce1..f1fb52cf28 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.355294560159198 + value: -30.35529456015919 class: ThermoData xyz_dict: coords: @@ -171,6 +171,30 @@ calculated_data: symbols: - O - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.8227050573755 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.113803 + - - 0.0 + - 0.0 + - -0.864342 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -201,7 +225,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.301489061143897 + value: -30.30148906114389 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index eceda80049..c9ff9698e1 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.12875954720664 + value: -37.12875954720663 class: ThermoData xyz_dict: coords: @@ -216,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.01889133431718 + value: -38.01889133431717 class: ThermoData xyz_dict: coords: @@ -244,6 +244,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.11753501406238 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.116068 + - -0.01827 + - -0.0 + - - -0.134711 + - 0.422174 + - 0.0 + - - -1.157419 + - -0.172893 + - 0.0 + - - 1.110962 + - -0.995742 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 30bc64d0e1..9feaf92595 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -172,6 +172,30 @@ calculated_data: symbols: - O - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.88775264981848 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.108842 + - - 0.0 + - 0.0 + - -0.866361 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -202,7 +226,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.483386001643945 + value: 9.483386001643943 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index dcd770f954..eb8922afa7 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.349225914198321 + value: -9.34922591419832 class: ThermoData xyz_dict: coords: @@ -279,13 +279,52 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.9761752773599 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.687664 + - -2.1e-05 + - -0.160029 + - - 0.726613 + - 1.2e-05 + - 0.142974 + - - -1.044521 + - -0.810378 + - 0.343549 + - - -1.044513 + - 0.810441 + - 0.343388 + - - 1.120142 + - -8.2e-05 + - -0.734435 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.24770819860114 + value: -11.247708198601137 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index 6efbb3f35e..6e2ea7bbe0 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -130,7 +130,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.8699980624049224 + value: -3.8699980624049215 class: ThermoData xyz_dict: coords: @@ -169,7 +169,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.0223097969509392 + value: -1.0223097969509387 class: ThermoData xyz_dict: coords: @@ -280,13 +280,52 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.199859517157316 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.682061 + - -0.030668 + - 0.079568 + - - -0.671065 + - 0.127718 + - -0.035574 + - - 1.235659 + - 0.882211 + - -0.086823 + - - 1.120355 + - -0.996937 + - -0.147231 + - - -1.097354 + - -0.729649 + - 0.056724 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.0323867800411226 + value: -3.032386780041122 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index a77726b244..7824565850 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -243,6 +243,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.542652597753275 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.707331 + - 0.230033 + - -0.0 + - - -0.54764 + - -0.156299 + - 0.0 + - - 1.248657 + - -0.747241 + - -0.0 + - - -1.110238 + - 0.631976 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index 34db44853c..e0be0d04d0 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -207,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 169.0372541028223 + value: 169.03725410282223 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 168.9987965515429 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.623493 + - -0.035083 + - -0.0 + - - -0.6116 + - 0.13096 + - 0.0 + - - 1.073436 + - -1.031022 + - -0.0 + - - 1.223267 + - 0.875681 + - -0.0 + - - -1.157951 + - -0.686231 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index 725abd0d7a..81a2017240 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 144.68988233548112 + value: 144.68988233548106 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 139.82506571168616 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.100128 + - 0.104613 + - -0.0 + - - -0.112833 + - -0.014042 + - 0.0 + - - -1.235433 + - -0.010644 + - 0.0 + - - 1.685168 + - -0.691183 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index 8d685eb39d..432327c3a6 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -75,13 +75,37 @@ calculated_data: symbols: - Br - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.94203256559974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.373789 + - - 0.0 + - 0.0 + - -1.501427 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.050710185139966 + value: -16.050710185139963 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index cac49b9be9..54984df43d 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -91,6 +91,35 @@ calculated_data: - O - Br - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.057173797449753 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.462008 + - 0.123071 + - -0.0 + - - -0.404749 + - -0.006373 + - 0.0 + - - 1.734423 + - -0.805265 + - -0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -155,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.210408135686052 + value: -12.210408135686048 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index e91a9166f9..818ba896de 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.289348703786647 + value: -18.289348703786644 class: ThermoData xyz_dict: coords: @@ -207,6 +207,35 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.60118593565165 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110894 + - 0.124851 + - -0.0 + - - -0.616081 + - -0.012127 + - 0.0 + - - 1.383999 + - -0.803497 + - -0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 365a06c72e..f7391b4d9f 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.373908974782996 + value: -19.37390897478299 class: ThermoData xyz_dict: coords: @@ -155,7 +155,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.30062755816543 + value: -19.300627558165424 class: ThermoData xyz_dict: coords: @@ -207,13 +207,42 @@ calculated_data: - O - F - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.851230872628694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.700183 + - 0.122095 + - -0.0 + - - -0.726783 + - -0.017079 + - 0.0 + - - 0.93297 + - -0.82004 + - -0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.15114429522829 + value: -21.15114429522828 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index c257c9bf93..ec143d0143 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.38526861784841 + value: -24.385268617848403 class: ThermoData xyz_dict: coords: @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.036368263350697 + value: -15.036368263350694 class: ThermoData xyz_dict: coords: @@ -171,6 +171,30 @@ calculated_data: symbols: - O - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.286615597324197 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.811723 + - - 0.0 + - 0.0 + - -0.723753 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index a61c0b156e..a4501d9af9 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.54984038676339 + value: 84.54984038676336 class: ThermoData xyz_dict: coords: @@ -172,6 +172,30 @@ calculated_data: symbols: - N - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 86.39860476262884 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.133276 + - - 0.0 + - 0.0 + - -0.910967 + isotopes: + - 14 + - 1 + symbols: + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index a7e4e6656c..b8ce9631de 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 69.70949770466568 + value: 69.70949770466565 class: ThermoData xyz_dict: coords: @@ -244,6 +244,40 @@ calculated_data: - N - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 67.78097617541243 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.633986 + - 0.121443 + - -0.0 + - - -0.5863 + - 0.099991 + - 0.0 + - - 1.415047 + - -0.653185 + - -0.0 + - - -1.114158 + - -0.78286 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -318,7 +352,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 68.8158030526858 + value: 68.81580305268577 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index 3b6dafe608..af46f850e8 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.8981571260139184 + value: -0.8981571260139183 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.6860835516406145 + value: -2.686083551640614 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.360631224071196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.275959 + - -0.678241 + - -0.000259 + - - -1.0e-06 + - 0.124272 + - -5.0e-06 + - - -7.0e-06 + - 1.457254 + - -6.1e-05 + - - -1.275953 + - -0.678252 + - 0.000315 + - - 1.326342 + - -1.331819 + - -0.878938 + - - 1.326702 + - -1.331808 + - 0.878409 + - - 2.158775 + - -0.036504 + - -0.000445 + - - -0.924011 + - 2.025693 + - 0.000119 + - - 0.923992 + - 2.025701 + - -0.000288 + - - -2.158776 + - -0.036523 + - 0.000452 + - - -1.326693 + - -1.331889 + - -0.8783 + - - -1.326329 + - -1.331761 + - 0.879047 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 0b17c0623e..ebba4e3178 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.43686164607661 + value: -27.436861646076604 class: ThermoData xyz_dict: coords: @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.053987041537482 + value: -23.05398704153748 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.981221716543555 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.154856 + - -0.114677 + - 0.0 + - - -0.048735 + - 0.021316 + - 0.0 + - - -1.213889 + - 0.008007 + - 0.0 + - - 1.828547 + - 0.632498 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -317,7 +351,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.98747438388395 + value: -27.987474383883942 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index eac6705f50..8d6d794efc 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.10694172700206 + value: 42.106941727002045 class: ThermoData xyz_dict: coords: @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.306301542425935 + value: 46.30630154242592 class: ThermoData xyz_dict: coords: @@ -243,13 +243,47 @@ calculated_data: - N - O - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.48935245004123 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 1.177253 + - - -0.0 + - -0.0 + - 0.017632 + - - -0.0 + - -0.0 + - -1.181517 + - - -0.0 + - -0.0 + - 2.236987 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.74507116340375 + value: 42.74507116340374 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index de667f284a..3c50899d15 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -567,13 +567,92 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.276565107175058 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.657227 + - -1.403052 + - -2.5e-05 + - - -0.51469 + - 0.0983 + - -1.5e-05 + - - -1.586192 + - 0.904563 + - -3.2e-05 + - - 0.832818 + - 0.67912 + - 1.5e-05 + - - 1.984226 + - 6.0e-05 + - 3.4e-05 + - - -1.70773 + - -1.696907 + - -4.7e-05 + - - -0.178578 + - -1.844104 + - -0.880289 + - - -0.178612 + - -1.844113 + - 0.880252 + - - -2.596412 + - 0.511429 + - -5.3e-05 + - - -1.480023 + - 1.984095 + - -2.4e-05 + - - 0.868285 + - 1.766315 + - 2.0e-05 + - - 2.019589 + - -1.083404 + - 3.0e-05 + - - 2.937505 + - 0.515107 + - 5.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.477586683423368 + value: 24.47758668342336 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index 70e67e24cb..8dd591f482 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -279,6 +279,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.930213153504871 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 1.203078 + - - 0.0 + - 0.0 + - -0.106316 + - - 0.0 + - -0.0 + - -1.267642 + - - 0.937926 + - -0.0 + - 1.738463 + - - -0.937926 + - 0.0 + - 1.738463 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index 271e8271c3..73ccd7b67d 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.44506185614995 + value: 62.44506185614994 class: ThermoData xyz_dict: coords: @@ -351,6 +351,55 @@ calculated_data: - N - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.14685952247603 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.195445 + - -0.589706 + - 0.0 + - - 1.221936 + - 0.023743 + - 0.0 + - - 9.0e-06 + - 0.831503 + - 0.0 + - - -1.221925 + - 0.023751 + - 0.0 + - - -2.195439 + - -0.58969 + - 0.0 + - - 7.0e-06 + - 1.481672 + - -0.880847 + - - 7.0e-06 + - 1.481672 + - 0.880847 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index 500ebdb76d..1d4d073f2c 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -72.3313311614252 + value: -72.33133116142517 class: ThermoData xyz_dict: coords: @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.85696324630618 + value: -58.856963246306165 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.11599937433142 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.349884 + - -0.0 + - 0.985833 + - - 1.184377 + - -0.0 + - 0.306332 + - - 1.212734 + - -0.0 + - -1.080772 + - - 0.0 + - -0.0 + - -1.766771 + - - -1.212734 + - -0.0 + - -1.080772 + - - -1.184377 + - 0.0 + - 0.306332 + - - -2.349884 + - 0.0 + - 0.985833 + - - -0.0 + - 0.0 + - 1.028492 + - - 2.163699 + - -0.0 + - -1.597018 + - - 0.0 + - -0.0 + - -2.850085 + - - -2.163699 + - 0.0 + - -1.597018 + - - -0.0 + - 0.0 + - 2.109988 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index 51a1c564eb..6927a475fd 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -279,6 +279,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.034062557705976 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.6e-05 + - -2.0e-06 + - -1.2e-05 + - - -0.214942 + - -0.89369 + - -0.587208 + - - -0.532977 + - -0.052448 + - 0.950189 + - - 1.07259 + - 0.062453 + - 0.187703 + - - -0.324815 + - 0.883675 + - -0.550733 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -324,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.53589663195293 + value: -17.535896631952927 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index a393a05dc5..3da888b21c 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -315,6 +315,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.752295884716938 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.158019 + - -0.019972 + - -4.0e-05 + - - -0.670927 + - 0.086908 + - -0.000191 + - - 1.524561 + - -0.520658 + - 0.895182 + - - 1.524679 + - -0.521198 + - -0.894912 + - - 1.519112 + - 1.008525 + - -0.000326 + - - -0.91426 + - -1.234549 + - 0.000251 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 1559922d5c..951ccd4dba 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.090976757294825 + value: 45.09097675729482 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.37701665201258 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.5e-05 + - -0.192611 + - - 0.341909 + - -0.946815 + - 0.311507 + - - -0.990857 + - 0.177295 + - 0.3116 + - - 0.649029 + - 0.769444 + - 0.31153 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index 408236f0a6..beaf0b150d 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.414099639358913 + value: 22.414099639358906 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.73482262537873 + value: 21.734822625378722 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.355021358981862 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.582319 + - -0.031533 + - -0.0 + - - -0.669383 + - 0.158498 + - 0.0 + - - 1.245515 + - 0.836213 + - -0.0 + - - 1.07565 + - -1.011588 + - -0.0 + - - -1.168603 + - -0.73515 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 839d994294..772ec2a6a9 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -315,6 +315,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.983122102046025 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659554 + - -0.021384 + - -1.5e-05 + - - -0.753459 + - 0.127168 + - -6.2e-05 + - - 1.028275 + - -0.545813 + - 0.892161 + - - 1.083973 + - 0.983557 + - -0.000183 + - - 1.028303 + - -0.546122 + - -0.891998 + - - -1.141752 + - -0.752041 + - 8.4e-05 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index b539e9fcbc..a64308a597 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.04781802790377 + value: -20.047818027903766 class: ThermoData xyz_dict: coords: @@ -246,7 +246,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.026910431114107 + value: -27.0269104311141 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.05227376174435 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.50357 + - -1.7e-05 + - 1.2e-05 + - - 0.800812 + - 9.4e-05 + - -7.5e-05 + - - -1.045439 + - -0.67134 + - -0.781304 + - - -1.045539 + - 1.012247 + - -0.190633 + - - -1.045346 + - -0.341096 + - 0.972085 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index 9b2fd61536..e5de6ff7d1 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -52,7 +52,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.963019436958444 + value: 4.963019436958443 class: ThermoData xyz_dict: coords: @@ -280,6 +280,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.161197226094039 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.569385 + - 9.0e-06 + - -0.015443 + - - 0.795871 + - -2.0e-05 + - -0.004912 + - - -1.006083 + - -0.90942 + - -0.456763 + - - -0.870571 + - 0.000407 + - 1.052243 + - - -1.006051 + - 0.909119 + - -0.457449 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 66a2071de5..805829ff66 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.514453119103908 + value: -7.514453119103906 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.736441929886473 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.189617 + - -0.605854 + - 0.113517 + - - 1.270052 + - 0.073865 + - -0.028814 + - - 0.075248 + - 0.924061 + - -0.208391 + - - -1.065473 + - 0.419299 + - 0.438191 + - - -1.567779 + - -0.781115 + - -0.139168 + - - -0.090429 + - 1.055838 + - -1.287911 + - - 0.278883 + - 1.904657 + - 0.225961 + - - -1.831497 + - -0.632032 + - -1.194824 + - - -2.463957 + - -1.041018 + - 0.422045 + - - -0.843127 + - -1.600057 + - -0.061227 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -529,7 +593,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.253247813543083 + value: -7.253247813543081 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index 64465b8afb..90e29790c4 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.624812401992244 + value: -8.62481240199224 class: ThermoData xyz_dict: coords: @@ -123,6 +123,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.873143181301058 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.525834 + - 1.7e-05 + - -2.0e-06 + - - 0.438484 + - 4.2e-05 + - 2.6e-05 + - - -1.853922 + - 0.508124 + - -0.901673 + - - -1.853992 + - 0.526769 + - 0.890878 + - - -1.853982 + - -1.034889 + - 0.010747 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -168,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.937647349847243 + value: -8.937647349847241 class: ThermoData xyz_dict: coords: @@ -207,7 +246,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.654536687122626 + value: -8.654536687122622 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 6ea1e30b6b..23584c3266 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.66972057574901 + value: -56.669720575749 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.48608472764846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.630815 + - -0.0 + - 3.5e-05 + - - -0.758234 + - 0.0 + - -3.0e-05 + - - 0.989354 + - 0.894224 + - -0.516087 + - - 0.989282 + - -0.000122 + - 1.032542 + - - 0.989354 + - -0.894103 + - -0.516298 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index c6bbe18a3f..263a956459 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -82.0041751609562 + value: -82.00417516095617 class: ThermoData xyz_dict: coords: @@ -285,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -79.98039033310643 + value: -79.9803903331064 class: ThermoData xyz_dict: coords: @@ -387,6 +387,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.01801816768166 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.362563 + - -0.40443 + - -0.000156 + - - 0.468243 + - 0.72733 + - -0.000542 + - - -0.839848 + - 0.431326 + - 0.000158 + - - -1.310582 + - -0.671906 + - 0.001056 + - - 1.201423 + - -1.016981 + - -0.888361 + - - 2.364657 + - 0.017189 + - -0.000811 + - - 1.202102 + - -1.015838 + - 0.888959 + - - -1.41468 + - 1.368442 + - -0.000226 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index a7157de20c..afe168c30c 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -161,7 +161,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.796925214791823 + value: -28.79692521479182 class: ThermoData xyz_dict: coords: @@ -259,7 +259,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.769533801926254 + value: -26.76953380192625 class: ThermoData xyz_dict: coords: @@ -351,6 +351,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.482604406997197 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.131578 + - -0.227245 + - -0.019182 + - - -0.023255 + - 0.59238 + - 0.003891 + - - -1.162624 + - -0.310119 + - 0.07384 + - - 1.967658 + - 0.476308 + - -0.025971 + - - 1.162751 + - -0.853186 + - -0.917981 + - - 1.188008 + - -0.857282 + - 0.873974 + - - -1.633836 + - -0.047192 + - -0.728233 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index 05ebb3c3a2..6701aa6806 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.350716987823578 + value: -26.35071698782357 class: ThermoData xyz_dict: coords: @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.42736789905697 + value: -26.427367899056964 class: ThermoData xyz_dict: coords: @@ -339,7 +339,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.05174048242659 + value: -29.051740482426585 class: ThermoData xyz_dict: coords: @@ -387,6 +387,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.7396888532478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.471685 + - -1.251916 + - 0.000241 + - - -0.632905 + - -0.055359 + - 3.3e-05 + - - -1.643141 + - 0.587061 + - -6.6e-05 + - - 0.534463 + - 0.759367 + - -0.000124 + - - 1.75951 + - 0.006635 + - -1.0e-05 + - - 1.839824 + - -0.613131 + - 0.893689 + - - 1.839809 + - -0.613425 + - -0.893507 + - - 2.526897 + - 0.779086 + - -0.000143 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index 50bf492b92..61c29d948a 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.098764879225563 + value: -10.098764879225559 class: ThermoData xyz_dict: coords: @@ -308,7 +308,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.663398080838835 + value: -13.663398080838832 class: ThermoData xyz_dict: coords: @@ -351,6 +351,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.722226214212295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.637146 + - -0.131533 + - -8.8e-05 + - - 0.363784 + - 0.522235 + - -0.000466 + - - -0.694406 + - -0.44426 + - 0.000394 + - - -1.739616 + - 0.076084 + - 9.8e-05 + - - 2.186197 + - 0.170764 + - -0.893601 + - - 1.495017 + - -1.21486 + - 0.000755 + - - 2.18637 + - 0.17213 + - 0.892856 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -406,7 +455,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.031495736360187 + value: -15.031495736360183 class: ThermoData xyz_dict: coords: @@ -455,7 +504,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.60068541294949 + value: -13.600685412949487 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index 6a6529c65c..775dbf52e0 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -289,7 +289,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.656209648579335 + value: -55.65620964857932 class: ThermoData xyz_dict: coords: @@ -639,13 +639,102 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.70818605893863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.988084 + - -0.729386 + - -0.135924 + - - 1.328718 + - 0.603367 + - 0.228021 + - - -0.105762 + - 0.721066 + - -0.267712 + - - -0.890774 + - -0.280627 + - 0.358144 + - - -2.236048 + - -0.275069 + - -0.067325 + - - 1.415164 + - -1.563843 + - 0.27207 + - - 2.042276 + - -0.858142 + - -1.221859 + - - 3.006187 + - -0.786966 + - 0.257886 + - - 1.327243 + - 0.735458 + - 1.315083 + - - 1.902711 + - 1.437572 + - -0.191152 + - - -0.511987 + - 1.717828 + - -0.03331 + - - -0.14357 + - 0.599331 + - -1.363384 + - - -2.750274 + - -1.072788 + - 0.469975 + - - -2.321211 + - -0.461442 + - -1.148196 + - - -2.729905 + - 0.681716 + - 0.159032 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.73803315477206 + value: -55.738033154772054 class: ThermoData xyz_dict: coords: @@ -734,7 +823,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.697187562358806 + value: -56.69718756235879 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index ccf2d15937..3bf9c1124a 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -244,6 +244,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.2766012989643 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0e-06 + - 7.1e-05 + - -0.0 + - - -0.949559 + - -0.515406 + - -0.0 + - - 0.028368 + - 1.080153 + - -0.0 + - - 0.921199 + - -0.564536 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -318,7 +352,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.138883892881445 + value: 35.13888389288144 class: ThermoData xyz_dict: coords: @@ -378,7 +412,7 @@ reference_data: CCCBDB: atomization_energy: class: ScalarQuantity - uncertainty: 0.7000000000000001 + uncertainty: 0.7000000000000002 uncertainty_type: +|- units: kJ/mol value: 1209.3 diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index 82eb3652e1..2e10e66352 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -315,6 +315,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.79050542209281 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.578687 + - -0.014544 + - -1.4e-05 + - - -0.820959 + - 0.160855 + - -4.7e-05 + - - 1.095056 + - -0.553406 + - -0.886518 + - - 1.088414 + - 0.975259 + - -0.000138 + - - 1.095044 + - -0.553177 + - 0.886635 + - - -1.215414 + - -0.794206 + - 6.9e-05 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index b0a3ecf35b..e674ae409a 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.84275596270408 + value: 42.84275596270407 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.33869946114031 + value: 42.338699461140294 class: ThermoData xyz_dict: coords: @@ -316,6 +316,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.118293442979926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.624037 + - -0.013222 + - 7.2e-05 + - - -0.808001 + - 0.159123 + - 0.000788 + - - 0.965046 + - -0.583412 + - -0.879825 + - - 1.128391 + - 0.955362 + - 0.001645 + - - 0.965535 + - -0.586513 + - 0.877763 + - - -1.211153 + - -0.786556 + - -0.000813 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index c629c11c50..b988480e00 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.4618393631486652 + value: -3.4618393631486644 class: ThermoData xyz_dict: coords: @@ -351,6 +351,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.889533392463922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.70438 + - 3.0e-06 + - 0.018167 + - - 0.754274 + - 1.1e-05 + - -0.130008 + - - -1.11756 + - 0.878532 + - -0.484324 + - - -1.076722 + - -4.4e-05 + - 1.054973 + - - -1.117559 + - -0.87848 + - -0.484404 + - - 1.151335 + - 0.812103 + - 0.331766 + - - 1.151336 + - -0.812122 + - 0.331692 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index 8277d79f93..ec8fcaa24e 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.575094702872512 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.230827 + - 8.0e-06 + - 0.056601 + - - -0.761737 + - 5.0e-06 + - -0.361069 + - - 0.055492 + - -1.198222 + - 0.155052 + - - 1.531568 + - -0.779899 + - -0.027975 + - - 1.531581 + - 0.779893 + - -0.027891 + - - 0.055494 + - 1.198231 + - 0.155056 + - - -2.754218 + - 0.882982 + - -0.322472 + - - -2.324714 + - 5.0e-06 + - 1.147997 + - - -2.754223 + - -0.882962 + - -0.322477 + - - -0.708983 + - 4.0e-06 + - -1.459087 + - - -0.168153 + - -1.346797 + - 1.218689 + - - -0.18835 + - -2.132652 + - -0.357782 + - - 2.170099 + - -1.192433 + - 0.756544 + - - 1.919393 + - -1.15834 + - -0.97768 + - - 1.919514 + - 1.158435 + - -0.977512 + - - 2.170041 + - 1.192324 + - 0.75674 + - - -0.168197 + - 1.346836 + - 1.218679 + - - -0.188316 + - 2.13265 + - -0.35781 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index 7017b382ed..e5c39f6562 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.73042173022276 + value: -108.73042173022273 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.43386422929281 + value: -108.43386422929278 class: ThermoData xyz_dict: coords: @@ -279,13 +279,52 @@ calculated_data: - F - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.56889146749096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.502928 + - - -1.10816 + - -0.0 + - -0.290762 + - - 1.10816 + - 0.0 + - -0.290762 + - - 0.0 + - -0.912701 + - 1.10361 + - - -0.0 + - 0.912701 + - 1.10361 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -109.69808177258479 + value: -109.69808177258477 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index d9f6713672..9252fce5d6 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 92.77515184421605 + value: 92.77515184421603 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 92.9475410750227 + value: 92.94754107502267 class: ThermoData xyz_dict: coords: @@ -208,6 +208,35 @@ calculated_data: - C - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 93.45438054965629 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.1099 + - - -0.996764 + - 0.0 + - -0.305435 + - - 0.996764 + - -0.0 + - -0.305435 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -243,7 +272,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 94.18189161609146 + value: 94.18189161609143 class: ThermoData xyz_dict: coords: @@ -272,7 +301,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 94.17609372280228 + value: 94.17609372280226 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index f0b3b37ba2..9f23b34272 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.57332502274496 + value: 57.573325022744946 class: ThermoData xyz_dict: coords: @@ -182,7 +182,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.26506848945175 + value: 58.265068489451735 class: ThermoData xyz_dict: coords: @@ -244,6 +244,40 @@ calculated_data: - N - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.06460589885929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.498015 + - - 0.0 + - -0.0 + - -0.742908 + - - 0.936111 + - 0.0 + - 1.075464 + - - -0.936111 + - -0.0 + - 1.075464 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index cf6d36ecaa..5ddcc4186a 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -172,6 +172,30 @@ calculated_data: symbols: - C - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 140.2750330195092 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.164001 + - - 0.0 + - 0.0 + - -0.964034 + isotopes: + - 12 + - 1 + symbols: + - C + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -226,7 +250,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 145.42789848185782 + value: 145.42789848185777 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index f80f831f4e..8424d8eaf2 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 258.86802654190683 + value: 258.8680265419067 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 261.13280671810674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9e-05 + - 0.000105 + - -0.0 + - - 0.076651 + - 1.09093 + - -0.0 + - - -0.982979 + - -0.478942 + - 0.0 + - - 0.906385 + - -0.611673 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index be998b61b5..b52f0c6311 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -315,6 +315,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.88127979301675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.036868 + - -0.210025 + - -2.0e-06 + - - -0.06155 + - 0.618116 + - -5.0e-06 + - - -1.229119 + - -0.289052 + - 8.0e-06 + - - 1.05317 + - -0.878466 + - -0.888459 + - - 1.958083 + - 0.411802 + - -1.2e-05 + - - 1.053177 + - -0.87845 + - 0.888467 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index c69f263c7f..0b01fbe3e7 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.679419016278952 + value: 5.67941901627895 class: ThermoData xyz_dict: coords: @@ -316,6 +316,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.6310265100907042 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.090971 + - -0.183425 + - -3.6e-05 + - - -0.161712 + - 0.544894 + - -0.000179 + - - -1.191438 + - -0.276604 + - 0.000223 + - - 1.143193 + - -0.80074 + - 0.897142 + - - 1.143078 + - -0.801292 + - -0.896841 + - - 1.870336 + - 0.577602 + - -0.000322 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -410,7 +454,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.012365371363709 + value: 3.012365371363708 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 554e1089f3..e466161aed 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.13215395057277693 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.775833 + - -0.298317 + - 0.178884 + - - -0.511809 + - 0.169026 + - -0.5019 + - - 1.102336 + - -0.536242 + - 0.048513 + - - 0.383068 + - 1.14955 + - 0.152878 + - - -1.633891 + - -0.368661 + - 1.259285 + - - -2.59213 + - 0.405469 + - -0.020631 + - - -2.080196 + - -1.280868 + - -0.188311 + - - -0.573761 + - 0.240175 + - -1.583913 + - - 0.87634 + - 1.897367 + - -0.457802 + - - 0.130295 + - 1.473733 + - 1.156995 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -529,7 +593,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.2623305901445 + value: 10.262330590144497 class: ThermoData xyz_dict: coords: @@ -593,7 +657,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.347890783401649 + value: 14.347890783401645 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index fd5ebd3b38..85a37f2f44 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -67.85916286388459 + value: -67.85916286388458 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -78.02035207085392 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.097366 + - 0.618291 + - 0.0 + - - -0.0 + - 2.0e-06 + - -0.0 + - - -1.084138 + - 0.641203 + - -0.0 + - - -0.013228 + - -1.25949 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index 0ce68f8430..17cc2bf3b5 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -279,6 +279,45 @@ calculated_data: - O - O - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.77514245885524 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.122066 + - 0.57167 + - -0.0 + - - -0.15331 + - -0.040939 + - 0.0 + - - -0.152754 + - -1.250314 + - 0.0 + - - -1.061441 + - 0.734069 + - 0.0 + - - 1.728478 + - -0.18687 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index 7a457bff63..4f0d3298eb 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.01631250751041 + value: 22.016312507510403 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.245524391687947 + value: 21.24552439168794 class: ThermoData xyz_dict: coords: @@ -130,7 +130,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.270113897231465 + value: 21.270113897231457 class: ThermoData xyz_dict: coords: @@ -154,7 +154,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.984221507488297 + value: 20.98422150748829 class: ThermoData xyz_dict: coords: @@ -172,6 +172,30 @@ calculated_data: symbols: - N - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.914145753465476 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.612207 + - - 0.0 + - 0.0 + - -0.536102 + isotopes: + - 14 + - 16 + symbols: + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index a5b7927fc9..931beca24c 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -172,6 +172,30 @@ calculated_data: symbols: - C - N + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 102.56018193730914 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.627405 + - - 0.0 + - 0.0 + - -0.538265 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index fdff7a3903..9f21a93ae6 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.870394255166715 + value: -41.8703942551667 class: ThermoData xyz_dict: coords: @@ -207,6 +207,35 @@ calculated_data: - N - O - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.07867502628678 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.466064 + - - -1.072862 + - 0.0 + - -0.204431 + - - 1.072862 + - -0.0 + - -0.204431 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 4ba3f485e2..496fdaa27a 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.888251726366653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.292076 + - -1.084379 + - 4.0e-05 + - - 1.725762 + - -1.0e-06 + - 0.0 + - - 2.292077 + - 1.084376 + - -4.0e-05 + - - 0.244418 + - -1.0e-06 + - -0.0 + - - -0.426524 + - -1.217985 + - 2.4e-05 + - - -1.817442 + - -1.209898 + - 2.3e-05 + - - -2.511334 + - 1.0e-06 + - -0.0 + - - -1.817441 + - 1.209899 + - -2.3e-05 + - - -0.426523 + - 1.217984 + - -2.4e-05 + - - 0.141999 + - -2.137261 + - 4.3e-05 + - - -2.358767 + - -2.148345 + - 4.1e-05 + - - -3.595221 + - 1.0e-06 + - -0.0 + - - -2.358765 + - 2.148346 + - -4.1e-05 + - - 0.142001 + - 2.13726 + - -4.3e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index 5e5b652bb0..4cf8c80f50 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -208,13 +208,42 @@ calculated_data: - N - O - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.338405154458415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.323082 + - - -1.100414 + - 0.0 + - -0.141503 + - - 1.100414 + - -0.0 + - -0.141503 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.462270826240239 + value: 8.462270826240236 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index fb9520f25f..475d2440ad 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.541312930761894 + value: -13.54131293076189 class: ThermoData xyz_dict: coords: @@ -308,7 +308,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.08913694897941 + value: -17.089136948979405 class: ThermoData xyz_dict: coords: @@ -351,6 +351,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.89232033206574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.322417 + - 0.000245 + - -0.002645 + - - 0.180846 + - -4.1e-05 + - -0.011402 + - - 0.734771 + - 1.086718 + - 0.00486 + - - 0.734345 + - -1.087063 + - 0.001357 + - - -1.660684 + - -0.904123 + - -0.499837 + - - -1.628816 + - -0.001283 + - 1.043244 + - - -1.660319 + - 0.906262 + - -0.497075 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index 2de802e094..e6a2334718 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 231.11046492436202 + value: 231.11046492436196 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 228.04156634328518 + value: 228.04156634328513 class: ThermoData xyz_dict: coords: @@ -155,7 +155,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 228.27091760367907 + value: 228.270917603679 class: ThermoData xyz_dict: coords: @@ -207,6 +207,35 @@ calculated_data: - O - N - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 227.1017842966036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.117558 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.117558 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index acf34c6ffb..b55597d33e 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.8663111983239 + value: 22.866311198323896 class: ThermoData xyz_dict: coords: @@ -216,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.77264186831973 + value: 12.772641868319727 class: ThermoData xyz_dict: coords: @@ -244,6 +244,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.931437275263503 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.614659 + - -1.067913 + - 0.0 + - - -0.002042 + - 9.0e-06 + - -0.0 + - - 0.614455 + - 1.068031 + - -0.0 + - - -1.235226 + - -0.00014 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index 73f9bb11c5..d46c136b5f 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -207,13 +207,42 @@ calculated_data: - Cl - N - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.609458294178472 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.121637 + - -0.065095 + - 0.0 + - - -0.833725 + - 0.526024 + - -0.0 + - - -1.570538 + - -0.325845 + - -0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.024167943080213 + value: 14.02416794308021 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index 7570f12929..f72699b8fd 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -207,6 +207,35 @@ calculated_data: - N - O - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.81582240794574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.557789 + - 0.159923 + - -0.0 + - - -0.625595 + - -0.039264 + - 0.0 + - - 1.061379 + - -0.779482 + - -0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index f105f459a8..d31be5fd5e 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -243,6 +243,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.467653686372046 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.169124 + - -0.52261 + - 0.0 + - - -1.060905 + - 0.250816 + - 0.0 + - - 1.084823 + - 0.073336 + - 0.0 + - - 0.922205 + - 1.039223 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index 1826244eac..3366fec4ff 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.57705142780293 + value: 21.577051427802925 class: ThermoData xyz_dict: coords: @@ -207,6 +207,35 @@ calculated_data: - N - N - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.73353829593257 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 1.198177 + - - 0.0 + - -0.0 + - 0.071966 + - - 0.0 + - -0.0 + - -1.111945 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index 997c977f05..41494dbf31 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -114,7 +114,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.55671060993098 + value: 15.556710609930978 class: ThermoData xyz_dict: coords: @@ -216,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.97782855045066 + value: 8.977828550450656 class: ThermoData xyz_dict: coords: @@ -244,6 +244,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.499623235355571 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.536829 + - -0.046795 + - 0.0 + - - 0.738612 + - 0.01196 + - 0.0 + - - -1.043574 + - 0.073103 + - -0.873879 + - - -1.043574 + - 0.073103 + - 0.873879 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -284,7 +318,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.8532489968594 + value: 11.853248996859396 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index f550e92475..7227a0527b 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -243,13 +243,47 @@ calculated_data: - N - O - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.28569202341322625 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.317855 + - -3.0e-06 + - 0.0 + - - -0.620327 + - 1.0e-06 + - -0.0 + - - -1.086704 + - 1.088314 + - 0.0 + - - -1.086708 + - -1.088311 + - -0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.566172627424612 + value: 2.5661726274246113 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index d47b3025a3..5307eab10e 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.391080795228078 + value: 28.39108079522807 class: ThermoData xyz_dict: coords: @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.427332376193984 + value: 22.427332376193977 class: ThermoData xyz_dict: coords: @@ -285,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.133851039952745 + value: 44.13385103995273 class: ThermoData xyz_dict: coords: @@ -387,6 +387,60 @@ calculated_data: - S - S - S + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.97064557843893 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.25435 + - -0.833453 + - 0.500223 + - - 2.183351 + - 1.004737 + - -0.500223 + - - 0.833454 + - 2.254351 + - 0.500222 + - - -1.004738 + - 2.183351 + - -0.500222 + - - -2.25435 + - 0.833453 + - 0.500223 + - - -2.183351 + - -1.004737 + - -0.500223 + - - -0.833454 + - -2.254351 + - 0.500222 + - - 1.004738 + - -2.183351 + - -0.500222 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -447,7 +501,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.015379860560873 + value: 23.015379860560866 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 1d231589d6..06eaba43ec 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.81334533508732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.350623 + - 0.0 + - 1.711085 + - - 0.695801 + - 0.0 + - 0.536194 + - - 1.397322 + - 0.0 + - -0.657893 + - - 0.696314 + - -0.0 + - -1.863329 + - - -0.696314 + - -0.0 + - -1.863329 + - - -1.397322 + - -0.0 + - -0.657893 + - - -0.695801 + - -0.0 + - 0.536194 + - - -1.350623 + - -0.0 + - 1.711085 + - - 2.479798 + - 0.0 + - -0.625198 + - - 1.242451 + - -0.0 + - -2.798619 + - - -1.242451 + - -0.0 + - -2.798619 + - - -2.479798 + - -0.0 + - -0.625198 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -611,7 +685,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -71.24887434939151 + value: -71.2488743493915 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index bab8425eb3..11b2e261b8 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.43548146206702 + value: -15.435481462067017 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.969111346250138 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000489 + - -1.072261 + - -0.003147 + - - -1.038662 + - -0.064059 + - -0.001368 + - - -0.000556 + - 1.076121 + - 0.000667 + - - 1.038659 + - -0.063048 + - -0.001354 + - - -1.669583 + - -0.131097 + - -0.893702 + - - -1.669603 + - -0.134267 + - 0.890709 + - - -0.000868 + - 1.704312 + - 0.891427 + - - -0.000857 + - 1.70748 + - -0.887849 + - - 1.669655 + - -0.132643 + - 0.890731 + - - 1.669657 + - -0.129473 + - -0.893679 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index 29b38f9bd0..b7a58501e3 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -112,7 +112,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.846511413220657 + value: -11.846511413220655 class: ThermoData xyz_dict: coords: @@ -351,6 +351,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.767814278698578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.733723 + - -0.371343 + - -3.4e-05 + - - 5.0e-06 + - 0.854911 + - 2.0e-06 + - - -0.733771 + - -0.371308 + - 1.4e-05 + - - 1.270271 + - -0.593623 + - 0.919346 + - - 1.27021 + - -0.593604 + - -0.919454 + - - -1.270269 + - -0.593563 + - 0.91943 + - - -1.270329 + - -0.593545 + - -0.919371 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index fd09c42db6..614c79e309 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.71882309203196 + value: 44.71882309203195 class: ThermoData xyz_dict: coords: @@ -244,6 +244,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.437838287120016 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.250376 + - -0.109518 + - 0.0 + - - -0.027002 + - 0.039977 + - 0.0 + - - -1.200131 + - -0.003373 + - 0.0 + - - 2.136019 + - 0.492827 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index f846d1df46..9e50b2ca0d 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -184,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 207.08880916461447 + value: 207.08880916461442 class: ThermoData xyz_dict: coords: @@ -207,13 +207,42 @@ calculated_data: - C - O - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 195.4034345133416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.515163 + - - -0.0 + - 0.0 + - -0.587857 + - - -0.0 + - 0.0 + - 1.610273 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 199.78519931990976 + value: 199.7851993199097 class: ThermoData xyz_dict: coords: @@ -271,7 +300,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 203.92887745253432 + value: 203.92887745253427 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 54ecb80ef3..307a1bfc0e 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -243,6 +243,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 146.61423761666296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -8.0e-06 + - -7.8e-05 + - -0.059632 + - - -0.0357 + - -0.945151 + - 0.196053 + - - 0.836264 + - 0.441502 + - 0.196235 + - - -0.800596 + - 0.503318 + - 0.196224 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -317,7 +351,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 143.8739837351424 + value: 143.87398373514233 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index 4fd96c48a6..b17696504a 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.264245211822828 + value: 7.264245211822826 class: ThermoData xyz_dict: coords: @@ -207,6 +207,35 @@ calculated_data: - F - O - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.618523441017604 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110038 + - 0.0 + - 0.266259 + - - -0.0 + - -0.0 + - -0.59859 + - - -1.110038 + - -0.0 + - 0.266259 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -242,7 +271,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.2525472675762694 + value: 3.252547267576269 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index 4c7289736b..63d24abb62 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -207,6 +207,35 @@ calculated_data: - O - O - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.21346893537683 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.079214 + - 0.0 + - 0.215269 + - - -0.0 + - 0.0 + - -0.430537 + - - -1.079214 + - -0.0 + - 0.215269 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -271,7 +300,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.35234341488113 + value: 45.35234341488112 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index 1cfe859c6c..83d15c3018 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -243,6 +243,40 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.11277793707438788 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.523625 + - -0.299829 + - -0.119367 + - - 0.512767 + - 0.653095 + - 0.020234 + - - -1.096904 + - -0.133364 + - -0.000633 + - - 1.682179 + - -0.578472 + - 0.798079 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 364c1206ef..f5b5c42f86 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.168639316418551 + value: 3.1686393164185502 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - N - O - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.900077583744477 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.297484 + - -0.476143 + - -1.0e-06 + - - 0.535904 + - 0.732511 + - 0.0 + - - -0.842377 + - 0.547592 + - 0.0 + - - -1.183125 + - -0.585865 + - -1.0e-06 + - - 0.588591 + - -1.156443 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 54245699a2..bd3e9f5d00 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -495,6 +495,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.03105506252299 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.172258 + - -0.753215 + - -0.0 + - - 1.197947 + - 0.64821 + - -0.0 + - - 9.4e-05 + - 1.36741 + - -0.0 + - - -1.197858 + - 0.648377 + - 0.0 + - - -1.172364 + - -0.753052 + - 0.0 + - - -0.000109 + - -1.557444 + - -0.0 + - - 2.152689 + - -1.249239 + - -0.0 + - - 2.150052 + - 1.187195 + - -0.0 + - - 0.00017 + - 2.456142 + - -0.0 + - - -2.149888 + - 1.187494 + - 0.0 + - - -2.152863 + - -1.24894 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -570,7 +639,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.82365675748336 + value: 58.82365675748335 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 066b246f8d..23f88d055d 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.850584055627333 + value: -14.85058405562733 class: ThermoData xyz_dict: coords: @@ -567,6 +567,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.54548127784236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.853469 + - 0.029274 + - -0.0 + - - 1.128267 + - 1.217598 + - 0.0 + - - -0.265025 + - 1.196325 + - 1.0e-06 + - - -0.941142 + - -0.025419 + - 2.0e-06 + - - -0.219861 + - -1.221525 + - 1.0e-06 + - - 1.169737 + - -1.187159 + - 0.0 + - - -2.305221 + - -0.113546 + - 3.0e-06 + - - 2.936654 + - 0.048993 + - -1.0e-06 + - - 1.644737 + - 2.170998 + - -0.0 + - - -0.826227 + - 2.126628 + - 2.0e-06 + - - -0.763648 + - -2.158379 + - 2.0e-06 + - - 1.723154 + - -2.119665 + - -0.0 + - - -2.679131 + - 0.773503 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index a42409a012..0ef3596373 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.74073455684502 + value: -20.740734556845016 class: ThermoData xyz_dict: coords: @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.18281418266183 + value: -34.182814182661815 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index df3656c374..ab0058addb 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -464,7 +464,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.965534576193413 + value: 27.965534576193406 class: ThermoData xyz_dict: coords: @@ -532,6 +532,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.5261522651699619 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.780443 + - 4.0e-06 + - -0.0 + - - 1.083911 + - 1.223495 + - -0.0 + - - -0.290775 + - 1.237802 + - -0.0 + - - -1.050337 + - -3.0e-06 + - -0.0 + - - -0.290768 + - -1.237804 + - -0.0 + - - 1.083918 + - -1.22349 + - -0.0 + - - -2.301783 + - -7.0e-06 + - -0.0 + - - 2.864388 + - 7.0e-06 + - -0.0 + - - 1.640773 + - 2.153971 + - -0.0 + - - -0.85837 + - 2.160853 + - -0.0 + - - -0.858358 + - -2.160858 + - -0.0 + - - 1.640784 + - -2.153963 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 6dbbd3298d..7cba6ad041 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -295,7 +295,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 99.00062350300291 + value: 99.00062350300288 class: ThermoData xyz_dict: coords: @@ -496,13 +496,82 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.58307193390426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.22374 + - -0.771295 + - -0.0 + - - 1.211849 + - 0.630824 + - -0.0 + - - 4.0e-06 + - 1.321368 + - 0.0 + - - -1.211845 + - 0.630831 + - 0.0 + - - -1.223745 + - -0.771287 + - 0.0 + - - -4.0e-06 + - -1.396667 + - 0.0 + - - 2.157702 + - -1.322149 + - -0.0 + - - 2.150324 + - 1.175438 + - -0.0 + - - 8.0e-06 + - 2.405398 + - 0.0 + - - -2.150317 + - 1.175451 + - 0.0 + - - -2.15771 + - -1.322135 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 89.32137828896276 + value: 89.32137828896273 class: ThermoData xyz_dict: coords: @@ -640,7 +709,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 92.62836617018674 + value: 92.62836617018671 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 954bf532bb..2f0860a214 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 59.78235393759255 + value: 59.782353937592546 class: ThermoData xyz_dict: coords: @@ -675,13 +675,107 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.139839707168132 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.260181 + - 0.261038 + - -0.000659 + - - 1.358421 + - 1.326694 + - -0.000908 + - - -0.009916 + - 1.090073 + - -0.000494 + - - -0.515248 + - -0.220737 + - 0.000183 + - - 0.405081 + - -1.279468 + - 0.000424 + - - 1.777137 + - -1.044301 + - 1.0e-05 + - - -1.954331 + - -0.529161 + - 0.000646 + - - -2.973558 + - 0.333439 + - 0.000535 + - - 3.327714 + - 0.449672 + - -0.000984 + - - 1.726568 + - 2.346752 + - -0.00143 + - - -0.692336 + - 1.931937 + - -0.0007 + - - 0.034943 + - -2.299693 + - 0.000945 + - - 2.467412 + - -1.88053 + - 0.000209 + - - -2.186409 + - -1.592073 + - 0.001133 + - - -3.998153 + - -0.018122 + - 0.000918 + - - -2.833714 + - 1.408642 + - 6.8e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.81862379630722 + value: 46.818623796307214 class: ThermoData xyz_dict: coords: @@ -869,7 +963,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.98305127138696 + value: 52.98305127138695 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index d0e1c8120e..8c498d07f1 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 287.93544298816136 + value: 287.93544298816124 class: ThermoData xyz_dict: coords: @@ -495,6 +495,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 259.432470826646 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.268523 + - -0.821115 + - 0.0 + - - 1.212191 + - 0.611971 + - 0.0 + - - 0.000124 + - 1.295049 + - 0.0 + - - -1.212071 + - 0.612198 + - 0.0 + - - -1.268672 + - -0.820876 + - 0.0 + - - -0.000109 + - -1.191071 + - 0.0 + - - 2.18362 + - -1.397386 + - 0.0 + - - 2.172136 + - 1.119045 + - 0.0 + - - 0.000226 + - 2.377872 + - 0.0 + - - -2.171921 + - 1.119453 + - 0.0 + - - -2.183877 + - -1.396976 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index d35fcaf652..bb63f59ed9 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.93616800446047 + value: -48.936168004460455 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - O - Cl - Cl + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.6459450255708 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.503538 + - - -0.0 + - 0.0 + - 1.67564 + - - -1.461562 + - 0.0 + - -0.488457 + - - 1.461562 + - -0.0 + - -0.488457 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 6ce738ef23..014f2de5ed 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.6432576928171616 + value: -0.6432576928171614 class: ThermoData xyz_dict: coords: @@ -711,6 +711,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.196699151634828 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.378119 + - -0.060715 + - 0.315295 + - - 0.80635 + - 1.181511 + - -0.208563 + - - -0.65818 + - 1.295539 + - 0.224596 + - - -1.456418 + - 0.064131 + - -0.228848 + - - -0.769499 + - -1.232679 + - 0.224599 + - - 0.699344 + - -1.247827 + - -0.208645 + - - 2.368391 + - -0.104326 + - 0.102219 + - - 0.856624 + - 1.234516 + - -1.31376 + - - 1.384488 + - 2.023203 + - 0.183486 + - - -1.097448 + - 2.210998 + - -0.184952 + - - -0.692647 + - 1.374683 + - 1.316666 + - - -2.480884 + - 0.10925 + - 0.153658 + - - -1.530507 + - 0.067367 + - -1.324269 + - - -1.287568 + - -2.105986 + - -0.1849 + - - -0.810703 + - -1.308442 + - 1.316671 + - - 1.201274 + - -2.137118 + - 0.183298 + - - 0.744734 + - -1.304954 + - -1.313851 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 5f859a848a..bd6373d1a9 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 133.43721529248148 + value: 133.43721529248145 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 140.39871467600773 + value: 140.39871467600767 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 126.513745652098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.118211 + - -3.0e-06 + - -4.0e-06 + - - -0.204697 + - 0.0 + - -1.0e-06 + - - -1.489536 + - 3.0e-06 + - 2.0e-06 + - - 1.690351 + - 0.926283 + - -6.0e-06 + - - 1.690347 + - -0.926291 + - -6.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -324,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 134.1892900285647 + value: 134.18929002856464 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index 69142cf290..f70d28bfbc 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.774626280050924 + value: -59.77462628005091 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.89339959294114 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.965229 + - -0.037077 + - 0.108043 + - - 0.677798 + - 0.749966 + - -0.127265 + - - -0.566707 + - -0.137746 + - -0.094635 + - - -1.739951 + - 0.526824 + - 0.136115 + - - -0.527882 + - -1.340328 + - -0.271063 + - - 2.029854 + - -0.873702 + - -0.588252 + - - 1.993882 + - -0.449754 + - 1.119099 + - - 2.840552 + - 0.603042 + - -0.025412 + - - 0.703116 + - 1.229512 + - -1.113757 + - - 0.572663 + - 1.558861 + - 0.603852 + - - -2.600267 + - 0.005183 + - 0.080931 + - - -1.782957 + - 1.5278 + - 0.221074 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index 189f1ca28b..0ba8af1412 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.292951982160677 + value: -23.29295198216067 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.29113688509251 + value: -23.291136885092502 class: ThermoData xyz_dict: coords: @@ -495,6 +495,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.99127536539749 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.277199 + - -0.260857 + - -6.9e-05 + - - 0.0 + - 0.584171 + - -2.7e-05 + - - -1.277199 + - -0.260858 + - 8.6e-05 + - - 1.322878 + - -0.906612 + - -0.882832 + - - 1.322968 + - -0.906563 + - 0.882726 + - - 2.173327 + - 0.365875 + - -0.000131 + - - 5.3e-05 + - 1.243318 + - 0.875473 + - - -5.3e-05 + - 1.243243 + - -0.875584 + - - -2.173327 + - 0.365874 + - 0.0001 + - - -1.32297 + - -0.906634 + - -0.882657 + - - -1.322875 + - -0.906541 + - 0.882901 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -570,7 +639,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.92025107430086 + value: -24.920251074300854 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 66ad606d5f..98cc9310e8 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -423,6 +423,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.304967842810528 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.232776 + - -0.161572 + - -7.0e-06 + - - -0.136186 + - 0.452623 + - -2.2e-05 + - - -1.281189 + - -0.222806 + - 1.8e-05 + - - 1.182965 + - -1.252984 + - 3.9e-05 + - - 1.806182 + - 0.154806 + - 0.878479 + - - 1.806168 + - 0.154733 + - -0.878528 + - - -0.169571 + - 1.540969 + - -6.9e-05 + - - -2.240218 + - 0.282845 + - 4.0e-06 + - - -1.301173 + - -1.308812 + - 6.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -547,7 +606,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.669303265013644 + value: 8.66930326501364 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index 739b75cbbf..bd6479632d 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.91412840677477 + value: -43.91412840677476 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.6174061190487 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.437648 + - -0.504742 + - -3.0e-06 + - - 0.540359 + - 0.728953 + - -0.000231 + - - -0.938673 + - 0.42183 + - 0.000312 + - - -1.411616 + - -0.686014 + - 0.000878 + - - 1.248849 + - -1.1237 + - 0.879252 + - - 1.248348 + - -1.124389 + - -0.878664 + - - 2.491655 + - -0.21851 + - -0.000415 + - - 0.733081 + - 1.371914 + - -0.87043 + - - 0.733578 + - 1.372597 + - 0.869354 + - - -1.599322 + - 1.318437 + - 0.000152 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index bebe908cda..87f6a3b039 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -82,7 +82,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.570833704694504 + value: 25.570833704694497 class: ThermoData xyz_dict: coords: @@ -460,6 +460,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.88840792799771 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.22909 + - -0.240069 + - -0.039647 + - - -0.08359 + - 0.550653 + - 0.03896 + - - -1.303057 + - -0.302416 + - -0.02578 + - - 1.294434 + - -0.969826 + - 0.773008 + - - 2.096037 + - 0.421587 + - 0.035667 + - - 1.300799 + - -0.786472 + - -0.983912 + - - -0.086397 + - 1.135607 + - 0.975907 + - - -0.114492 + - 1.303072 + - -0.759298 + - - -2.262954 + - 0.115833 + - -0.303613 + - - -1.284508 + - -1.322073 + - 0.34241 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index 561f806a55..cda687a70a 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.206702441053523 + value: -15.206702441053519 class: ThermoData xyz_dict: coords: @@ -459,13 +459,77 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.682755222616244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.507291 + - 0.100447 + - 0.146878 + - - -0.149378 + - -0.041277 + - -0.488052 + - - 1.045345 + - 0.614274 + - 0.058116 + - - 0.826997 + - -0.788726 + - 0.249413 + - - -1.411929 + - 0.33333 + - 1.209706 + - - -2.074551 + - -0.829802 + - 0.051946 + - - -2.080494 + - 0.897595 + - -0.336468 + - - -0.149947 + - -0.266515 + - -1.554401 + - - 0.953401 + - 1.225168 + - 0.953842 + - - 1.87281 + - 0.872684 + - -0.598856 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.807643806828285 + value: -20.807643806828278 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index bbb6573aee..cf78869180 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.6217441340597 + value: 51.62174413405969 class: ThermoData xyz_dict: coords: @@ -351,6 +351,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.15885210573478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.236123 + - -0.000111 + - 0.000116 + - - -0.221105 + - -5.4e-05 + - 3.8e-05 + - - -1.422007 + - -7.0e-06 + - -2.5e-05 + - - 1.627893 + - -0.099993 + - 1.01624 + - - 1.628011 + - 0.929778 + - -0.421426 + - - 1.627948 + - -0.830165 + - -0.594402 + - - -2.484038 + - 3.4e-05 + - -8.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -406,7 +455,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.82389903538084 + value: 46.823899035380826 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index 0fea1eb067..19d8694c2d 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -364,7 +364,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 135.20337997579634 + value: 135.2033799757963 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index 84da95819d..5b2e086706 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.944330589983466 + value: 38.94433058998346 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.05420873572584 + value: 35.05420873572582 class: ThermoData xyz_dict: coords: @@ -495,6 +495,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.366749070577857 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.140884 + - 0.721404 + - -0.0 + - - 0.000248 + - 1.417946 + - -0.0 + - - -1.140648 + - 0.721815 + - -0.0 + - - -1.196293 + - -0.670674 + - -0.0 + - - -0.000254 + - -1.382118 + - -0.0 + - - 1.196033 + - -0.671101 + - -0.0 + - - 2.056523 + - 1.306697 + - -0.0 + - - -2.056075 + - 1.30744 + - -0.0 + - - -2.153363 + - -1.179018 + - -0.0 + - - -0.000448 + - -2.466448 + - -0.0 + - - 2.15292 + - -1.179786 + - -0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 511311338b..9c5c984b7c 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.0356660580653245 + value: 3.0356660580653236 class: ThermoData xyz_dict: coords: @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.528207846119916 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001928 + - -1.172008 + - -0.351588 + - - -1.161154 + - -0.450563 + - 0.173044 + - - -0.779841 + - 1.025634 + - -0.057661 + - - 0.776598 + - 1.028154 + - -0.057611 + - - 1.162683 + - -0.446815 + - 0.173037 + - - 0.003504 + - -2.148308 + - -0.075962 + - - -2.072373 + - -0.742999 + - -0.354734 + - - -1.323153 + - -0.628671 + - 1.251424 + - - -1.16094 + - 1.370363 + - -1.020652 + - - -1.200436 + - 1.673912 + - 0.713585 + - - 1.195037 + - 1.677743 + - 0.713704 + - - 1.156643 + - 1.374182 + - -1.020554 + - - 1.325282 + - -0.624432 + - 1.251408 + - - 2.07483 + - -0.736288 + - -0.35477 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index a85388fbc7..f84ff6dedd 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -50.64361530665151 + value: -50.6436153066515 class: ThermoData xyz_dict: coords: @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.91751510250944 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.3052 + - -0.590205 + - 0.622038 + - - -1.615281 + - 0.171265 + - -0.505694 + - - -0.092006 + - 1.042912 + - 0.019786 + - - 1.093146 + - -0.306095 + - -0.101448 + - - 2.493747 + - 0.080045 + - 0.324967 + - - 0.792403 + - -1.410584 + - -0.47809 + - - -3.216294 + - -1.067294 + - 0.247213 + - - -2.581745 + - 0.075245 + - 1.442887 + - - -1.651797 + - -1.371443 + - 1.013023 + - - -1.315681 + - -0.500826 + - -1.310507 + - - -2.257634 + - 0.949537 + - -0.922274 + - - 2.612377 + - 1.155639 + - 0.45867 + - - 3.200669 + - -0.283467 + - -0.423402 + - - 2.716904 + - -0.423063 + - 1.269849 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index 1e1db3c977..8e802629eb 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.80584882881104 + value: -48.80584882881102 class: ThermoData xyz_dict: coords: @@ -711,13 +711,112 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -74.86161895022795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.623028 + - -1.293358 + - 0.760382 + - - 1.324581 + - -0.172292 + - -0.234501 + - - 2.523715 + - 0.746623 + - -0.475021 + - - -0.102161 + - 0.862265 + - 0.327738 + - - -1.47924 + - -0.180484 + - -0.169911 + - - -1.33705 + - -1.238096 + - -0.731188 + - - -2.8328 + - 0.393326 + - 0.195389 + - - 0.755867 + - -1.941989 + - 0.887356 + - - 2.452052 + - -1.905875 + - 0.390085 + - - 1.906973 + - -0.889853 + - 1.736111 + - - 0.985071 + - -0.605665 + - -1.176968 + - - 2.842566 + - 1.240234 + - 0.447607 + - - 3.367747 + - 0.156037 + - -0.843415 + - - 2.298577 + - 1.51758 + - -1.214742 + - - -3.261759 + - -0.218989 + - 0.9934 + - - -2.775325 + - 1.428325 + - 0.533388 + - - -3.49006 + - 0.320039 + - -0.673332 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.440472594239225 + value: -58.44047259423921 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index 72bbdbc58b..407c2b828e 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -189.15188798283944 + value: -189.15188798283938 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -180.28326878705317 + value: -180.28326878705315 class: ThermoData xyz_dict: coords: @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -205.5635986631099 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.714603 + - -0.174056 + - 0.466346 + - - -1.553803 + - -0.077407 + - -0.21965 + - - -1.276201 + - -0.801719 + - -1.140839 + - - -0.696885 + - 1.054691 + - 0.303316 + - - 0.696238 + - 1.052382 + - -0.31205 + - - 1.553453 + - -0.075217 + - 0.220072 + - - 1.276035 + - -0.792124 + - 1.147089 + - - 2.714288 + - -0.177102 + - -0.465108 + - - -3.208612 + - -0.908784 + - 0.072882 + - - -1.218015 + - 1.990848 + - 0.080063 + - - -0.648674 + - 0.970641 + - 1.390604 + - - 1.217121 + - 1.990454 + - -0.096392 + - - 0.648049 + - 0.95951 + - -1.398621 + - - 3.20849 + - -0.908489 + - -0.065706 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index e9ebda8aa5..8c6bcf7dca 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.0927796843721 + value: 54.09277968437208 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.45916075452667 + value: 51.45916075452666 class: ThermoData xyz_dict: coords: @@ -401,7 +401,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.864557582803116 + value: 61.8645575828031 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.135146108731774 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.97155 + - -0.20002 + - 8.7e-05 + - - 1.878862 + - 0.165171 + - 8.6e-05 + - - 0.486188 + - 0.602908 + - 8.4e-05 + - - -0.486186 + - -0.602903 + - 8.4e-05 + - - -1.87886 + - -0.165166 + - 8.6e-05 + - - -2.971548 + - 0.200025 + - 8.7e-05 + - - 0.310026 + - 1.227332 + - -0.879462 + - - 0.310024 + - 1.227334 + - 0.879628 + - - -0.310021 + - -1.227329 + - 0.879628 + - - -0.310024 + - -1.227327 + - -0.879462 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index b9e09954a1..4991702fd1 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.81458473743769 + value: 33.81458473743768 class: ThermoData xyz_dict: coords: @@ -130,7 +130,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.30409676869265 + value: 32.30409676869264 class: ThermoData xyz_dict: coords: @@ -172,6 +172,30 @@ calculated_data: symbols: - S - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.32936235793674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.081773 + - - 0.0 + - 0.0 + - -1.266144 + isotopes: + - 32 + - 1 + symbols: + - S + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index f9861d8609..ed06f253a5 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -351,6 +351,55 @@ calculated_data: - F - F - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -293.93367509092235 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.0 + - - -0.558073 + - -1.256413 + - 0.820613 + - - -1.471059 + - 0.631062 + - -0.034222 + - - 0.296588 + - 0.765908 + - 1.374354 + - - 1.471059 + - -0.631062 + - 0.034222 + - - -0.296588 + - -0.765908 + - -1.374354 + - - 0.558073 + - 1.256413 + - -0.820613 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index 3c16030ac6..8a7febe6a2 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -184,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.45899654413317 + value: -60.45899654413316 class: ThermoData xyz_dict: coords: @@ -207,6 +207,35 @@ calculated_data: - O - S - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.04343475619766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.245174 + - 0.0 + - 0.363548 + - - 0.0 + - 0.0 + - -0.365292 + - - -1.245174 + - -0.0 + - 0.363548 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -271,7 +300,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.88059586596378 + value: -61.88059586596376 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 22528534c5..2e52b9d61c 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.922516542004807 + value: 1.9225165420048065 class: ThermoData xyz_dict: coords: @@ -172,6 +172,30 @@ calculated_data: symbols: - S - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.978453121591806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.502397 + - - 0.0 + - 0.0 + - -0.995593 + isotopes: + - 32 + - 16 + symbols: + - S + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index acceef841b..7c1339d83c 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -94.72814600029251 + value: -94.7281460002925 class: ThermoData xyz_dict: coords: @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -84.61306560721894 + value: -84.61306560721891 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index 3718ec78e1..dfb9275f70 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -173.60904819300896 + value: -173.6090481930089 class: ThermoData xyz_dict: coords: @@ -259,7 +259,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -160.5849424658549 + value: -160.58494246585485 class: ThermoData xyz_dict: coords: @@ -351,6 +351,55 @@ calculated_data: - O - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -177.405998326831 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.051904 + - -0.672043 + - 0.844018 + - - -1.0e-06 + - 7.0e-06 + - -0.17286 + - - -0.639097 + - 1.089183 + - -0.833657 + - - 1.051914 + - 0.67197 + - 0.844064 + - - 0.639088 + - -1.089111 + - -0.833759 + - - -1.692206 + - 0.005362 + - 1.108941 + - - 1.69222 + - -0.005458 + - 1.108921 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -455,7 +504,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -160.97648067163763 + value: -160.9764806716376 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 15dc66820e..861f492455 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -279,6 +279,45 @@ calculated_data: - Cl - Cl - O + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.4865023818611 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-06 + - -1.190323 + - -1.258328 + - - -1.0e-06 + - -0.520548 + - -1.0e-06 + - - -1.591751 + - 0.813807 + - 0.0 + - - 1.591752 + - 0.813804 + - 3.0e-06 + - - -2.0e-06 + - -1.190327 + - 1.258324 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index 2239016abf..5c00ab0588 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.52468822589936 + value: -23.524688225899354 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - Cl - Cl - Cl + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.318276021511586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-05 + - 6.4e-05 + - 4.1e-05 + - - 0.61938 + - -1.212039 + - 1.157498 + - - -1.380079 + - 0.869436 + - 0.729476 + - - 1.2966 + - 1.16469 + - -0.393657 + - - -0.535932 + - -0.821839 + - -1.493225 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index bb58a11ec2..aada5b3693 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -158.92054348606374 + value: -158.92054348606368 class: ThermoData xyz_dict: coords: @@ -315,6 +315,50 @@ calculated_data: - F - F - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -169.9698219576798 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.660988 + - 3.0e-06 + - 0.0 + - - -0.660966 + - 1.4e-05 + - 0.0 + - - -1.387027 + - -1.103787 + - 0.0 + - - -1.38701 + - 1.103826 + - 0.0 + - - 1.387032 + - -1.103809 + - 0.0 + - - 1.387049 + - 1.103804 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 0512e8d80b..c888767bab 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -223.74319939160458 + value: -223.74319939160452 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -224.2279203285293 + value: -224.22792032852925 class: ThermoData xyz_dict: coords: @@ -207,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -219.88576261978238 + value: -219.88576261978233 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - F - F - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -228.60507193277726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0e-06 + - -2.0e-06 + - 3.0e-06 + - - -0.164055 + - 0.275171 + - -1.287762 + - - -0.930995 + - 0.626521 + - 0.708301 + - - -0.106199 + - -1.309099 + - 0.189623 + - - 1.201256 + - 0.407408 + - 0.389847 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -324,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -228.22265326933032 + value: -228.22265326933027 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index c91dd3e14c..aaa9ac0852 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.40883093432506 + value: -14.408830934325058 class: ThermoData xyz_dict: coords: @@ -675,13 +675,107 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.431907956715705 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.278243 + - -0.127919 + - 0.220408 + - - -0.886428 + - -0.226449 + - -0.396216 + - - -0.033273 + - -1.382679 + - 0.139162 + - - 1.429537 + - -1.060753 + - -0.17604 + - - 1.675501 + - 0.378551 + - 0.291631 + - - 0.119881 + - 1.307384 + - -0.070121 + - - -2.856868 + - -1.029586 + - -0.007663 + - - -2.216261 + - -0.019526 + - 1.306095 + - - -2.831272 + - 0.728272 + - -0.173232 + - - -0.977622 + - -0.317099 + - -1.4823 + - - -0.171067 + - -1.46122 + - 1.2237 + - - -0.349506 + - -2.332999 + - -0.303131 + - - 2.118463 + - -1.756505 + - 0.31229 + - - 1.598784 + - -1.13195 + - -1.255203 + - - 2.505068 + - 0.854012 + - -0.232222 + - - 1.870473 + - 0.419656 + - 1.364998 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.699434681962586 + value: -12.699434681962583 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index 71b5bd4abb..93dc37a6ed 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.0268673928302 + value: -48.02686739283019 class: ThermoData xyz_dict: coords: @@ -493,7 +493,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.30109985962733 + value: -42.301099859627314 class: ThermoData xyz_dict: coords: @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.29450137350035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.183014 + - -0.770155 + - 0.203444 + - - 1.258366 + - 0.697705 + - -0.220221 + - - -0.003371 + - 1.448698 + - 0.230708 + - - -1.261623 + - 0.691847 + - -0.220164 + - - -1.179429 + - -0.775647 + - 0.203497 + - - 0.003241 + - -1.400468 + - -0.283899 + - - 2.01919 + - -1.345378 + - -0.198639 + - - 1.215765 + - -0.845627 + - 1.303425 + - - 2.159388 + - 1.157982 + - 0.199283 + - - 1.346266 + - 0.743631 + - -1.311477 + - - -0.005756 + - 2.470529 + - -0.159954 + - - -0.003536 + - 1.530176 + - 1.32537 + - - -2.164757 + - 1.14793 + - 0.19938 + - - -1.349786 + - 0.737363 + - -1.311416 + - - -2.012939 + - -1.354751 + - -0.198548 + - - -1.211779 + - -0.85127 + - 1.30348 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index 61550e1529..00fd129138 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -493,7 +493,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.891886976326375 + value: -3.891886976326374 class: ThermoData xyz_dict: coords: @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.15665720697623 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.715015 + - 2.7e-05 + - -0.162471 + - - 0.981973 + - 1.28368 + - 0.254828 + - - -0.426403 + - 1.383668 + - -0.334974 + - - -1.512881 + - -2.1e-05 + - 0.178109 + - - -0.426362 + - -1.383675 + - -0.334983 + - - 0.98201 + - -1.28365 + - 0.25482 + - - 2.720802 + - 4.0e-05 + - 0.268957 + - - 1.847083 + - 3.2e-05 + - -1.252586 + - - 0.916246 + - 1.331844 + - 1.347062 + - - 1.562147 + - 2.155696 + - -0.06997 + - - -0.388244 + - 1.414327 + - -1.428716 + - - -0.932838 + - 2.289984 + - 0.003329 + - - -0.932771 + - -2.290008 + - 0.003314 + - - -0.388203 + - -1.414327 + - -1.428725 + - - 0.916285 + - -1.331823 + - 1.347053 + - - 1.56221 + - -2.155647 + - -0.069984 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -775,7 +869,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.086020631474078 + value: -15.086020631474076 class: ThermoData xyz_dict: coords: @@ -869,7 +963,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.201159728079833 + value: -9.20115972807983 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index 48c2cfb34e..e05835cd87 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.149719701544724 + value: -14.14971970154472 class: ThermoData xyz_dict: coords: @@ -587,7 +587,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.8950757250166002 + value: 0.8950757250166 class: ThermoData xyz_dict: coords: @@ -675,13 +675,107 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.033205404107328 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.479901 + - 0.195836 + - 0.051802 + - - -1.015854 + - 0.009315 + - -0.354255 + - - -0.122585 + - 1.177813 + - 0.088987 + - - 1.62057 + - 0.573304 + - 0.028528 + - - 1.123234 + - -1.204893 + - -0.105982 + - - -0.368149 + - -1.255074 + - 0.230646 + - - -2.580378 + - 0.251172 + - 1.140555 + - - -2.896047 + - 1.114935 + - -0.369941 + - - -3.094367 + - -0.637899 + - -0.299407 + - - -0.958565 + - -0.059462 + - -1.447825 + - - -0.220101 + - 2.044674 + - -0.565943 + - - -0.360746 + - 1.483315 + - 1.111064 + - - 1.314403 + - -1.548701 + - -1.124277 + - - 1.730145 + - -1.794385 + - 0.581475 + - - -0.504558 + - -1.260509 + - 1.318047 + - - -0.831013 + - -2.164919 + - -0.164579 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.474473402148037 + value: -12.474473402148035 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index 726ca1873a..632b48e9ce 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -567,13 +567,92 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.661655860109654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.003314 + - -1.253764 + - -0.00521 + - - -1.168465 + - -0.428581 + - 0.128926 + - - -0.730973 + - 0.995479 + - -0.227695 + - - 0.734956 + - 0.990809 + - 0.229216 + - - 1.165729 + - -0.433393 + - -0.134939 + - - -1.533778 + - -0.480999 + - 1.163425 + - - -1.95 + - -0.816935 + - -0.529767 + - - -1.336804 + - 1.759887 + - 0.262937 + - - -0.790019 + - 1.15517 + - -1.308613 + - - 1.344395 + - 1.754935 + - -0.257372 + - - 0.79474 + - 1.144501 + - 1.310963 + - - 1.945391 + - -0.828918 + - 0.521704 + - - 1.530838 + - -0.482056 + - -1.169693 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.368072642573125 + value: -41.36807264257311 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 4246c3b6cd..c163d2a5b5 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.217511992980162 + value: -7.21751199298016 class: ThermoData xyz_dict: coords: @@ -415,7 +415,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.298465552352926 + value: 1.2984655523529256 class: ThermoData xyz_dict: coords: @@ -567,6 +567,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.850983659794583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.278103 + - -0.716298 + - 0.272738 + - - 1.27814 + - 0.716292 + - -0.272703 + - - -0.058317 + - 1.344444 + - 0.134671 + - - -1.322545 + - 1.6e-05 + - -0.000104 + - - -0.058324 + - -1.34443 + - -0.134763 + - - 1.357603 + - -0.694577 + - 1.364352 + - - 2.120639 + - -1.30023 + - -0.109552 + - - 2.120648 + - 1.300211 + - 0.109666 + - - 1.357743 + - 0.69457 + - -1.36431 + - - -0.032015 + - 1.702974 + - 1.165496 + - - -0.349957 + - 2.169231 + - -0.515823 + - - -0.350037 + - -2.169213 + - 0.515703 + - - -0.03193 + - -1.702959 + - -1.165586 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index 99440a89a8..d1275b5474 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -141,7 +141,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.411643010162924 + value: 15.411643010162921 class: ThermoData xyz_dict: coords: @@ -483,7 +483,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.492118111464197 + value: 22.492118111464194 class: ThermoData xyz_dict: coords: @@ -819,6 +819,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.855837893953145 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.421838 + - -0.204648 + - 0.384458 + - - 1.158513 + - 0.441511 + - 0.050193 + - - 1.311192 + - 1.654748 + - -0.756199 + - - 9.0e-06 + - -0.301403 + - -8.0e-05 + - - 1.9e-05 + - -1.980635 + - -0.000213 + - - -1.158504 + - 0.441505 + - -0.050236 + - - -2.421821 + - -0.204616 + - -0.384604 + - - -1.311198 + - 1.654611 + - 0.75635 + - - 3.121618 + - 0.565209 + - 0.720402 + - - 2.851833 + - -0.729264 + - -0.477278 + - - 2.270187 + - -0.929697 + - 1.180488 + - - 2.069395 + - 1.485508 + - -1.529757 + - - 1.629181 + - 2.507058 + - -0.146532 + - - 0.373529 + - 1.900267 + - -1.248238 + - - -2.851808 + - -0.729375 + - 0.477049 + - - -3.12161 + - 0.565286 + - -0.720424 + - - -2.270161 + - -0.929536 + - -1.18075 + - - -0.373538 + - 1.900064 + - 1.248427 + - - -2.069397 + - 1.485237 + - 1.529883 + - - -1.6292 + - 2.507014 + - 0.146821 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index 4cb753dccc..816ca83c2c 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.112234704923519 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.111867 + - -0.005507 + - -0.0 + - - -0.339321 + - 0.124812 + - -1.154128 + - - -1.330196 + - -0.142786 + - 0.0 + - - -0.339321 + - 0.124812 + - 1.154128 + - - -0.414246 + - 1.128477 + - -1.574558 + - - -0.32639 + - -0.609201 + - -1.95867 + - - -1.651147 + - -1.186064 + - 0.0 + - - -2.221462 + - 0.490051 + - 0.0 + - - -0.414246 + - 1.128477 + - 1.574558 + - - -0.32639 + - -0.609201 + - 1.95867 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index e044d9ddea..f9c3fdced3 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -308,7 +308,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.986052296375473 + value: 25.986052296375465 class: ThermoData xyz_dict: coords: @@ -351,6 +351,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.344154887333605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8065 + - -0.740332 + - -4.6e-05 + - - 0.806714 + - 0.740148 + - -2.3e-05 + - - -0.870026 + - 0.00015 + - 0.00013 + - - 1.07975 + - -1.254447 + - 0.914069 + - - 1.07957 + - -1.25442 + - -0.91423 + - - 1.079933 + - 1.254184 + - -0.914192 + - - 1.080113 + - 1.254157 + - 0.914108 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index 15664a24a4..1a14a1ea2c 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.623946215976849 + value: 6.623946215976847 class: ThermoData xyz_dict: coords: @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.076848802374891 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.236817 + - -1.104156 + - -0.003548 + - - 0.276452 + - 0.062878 + - -0.006299 + - - -1.369295 + - -0.120099 + - -0.087448 + - - 0.867752 + - 1.272002 + - 0.031375 + - - 2.067396 + - -0.937425 + - 0.690183 + - - 1.655835 + - -1.231151 + - -1.007324 + - - 0.716911 + - -2.018395 + - 0.268544 + - - 0.292793 + - 2.099642 + - -0.000388 + - - 1.869205 + - 1.376643 + - 0.0787 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index c61abd81d0..313dda7e90 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.598329655149964 + value: 28.598329655149957 class: ThermoData xyz_dict: coords: @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.940751087708755 + value: 40.94075108770874 class: ThermoData xyz_dict: coords: @@ -423,6 +423,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.128485659787485 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.197739 + - 1.0e-06 + - 0.0 + - - -0.004563 + - 1.239591 + - -0.0 + - - -1.265421 + - 0.712771 + - -0.0 + - - -1.26542 + - -0.712774 + - 0.0 + - - -0.004561 + - -1.239591 + - 0.0 + - - 0.290802 + - 2.277257 + - -0.0 + - - -2.162817 + - 1.317353 + - -0.0 + - - -2.162815 + - -1.317357 + - 0.0 + - - 0.290805 + - -2.277257 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index c81871d450..8a9409a2cd 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.49252012304478 + value: 11.492520123044777 class: ThermoData xyz_dict: coords: @@ -387,6 +387,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.5293540113507316 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.051126 + - -1.146617 + - 0.063379 + - - -0.316246 + - 1.0e-06 + - -3.0e-06 + - - -1.051143 + - 1.146607 + - -0.06339 + - - 1.355799 + - 1.4e-05 + - 4.0e-06 + - - -1.998768 + - -1.153735 + - -0.285758 + - - -0.529665 + - -2.002279 + - -0.036612 + - - -1.998789 + - 1.153709 + - 0.285739 + - - -0.529698 + - 2.002276 + - 0.036604 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index 68e66242fc..31552de899 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.5296375956697121 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.902686 + - 0.005896 + - 0.009736 + - - 1.197668 + - 1.2048 + - -0.069737 + - - -0.195201 + - 1.198365 + - -0.082812 + - - -0.911272 + - -0.001343 + - -0.015047 + - - -0.190302 + - -1.197632 + - 0.060723 + - - 1.202579 + - -1.196785 + - 0.074133 + - - -2.42142 + - -0.003362 + - 0.002763 + - - 2.986824 + - 0.00855 + - 0.017045 + - - 1.732293 + - 2.14681 + - -0.125615 + - - -0.735122 + - 2.137868 + - -0.148806 + - - -0.726374 + - -2.140486 + - 0.107494 + - - 1.741051 + - -2.136542 + - 0.130984 + - - -2.827999 + - 0.848612 + - -0.547182 + - - -2.824391 + - -0.916582 + - -0.441363 + - - -2.802677 + - 0.057329 + - 1.028154 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -823,7 +912,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.263995581213134 + value: 25.263995581213127 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 091a23bca9..5476bccd72 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -244,6 +244,40 @@ calculated_data: - Cl - Cl - Cl + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.853590993480324 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1e-05 + - 0.000111 + - -0.26654 + - - 0.085187 + - -1.695855 + - 0.03694 + - - -1.511349 + - 0.774281 + - 0.037063 + - - 1.42613 + - 0.921834 + - 0.037051 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index 150b45becd..2b8b4b213a 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.79845880320124 + value: -111.79845880320121 class: ThermoData xyz_dict: coords: @@ -216,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.71662165239064 + value: -111.71662165239061 class: ThermoData xyz_dict: coords: @@ -244,6 +244,40 @@ calculated_data: - F - F - F + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -116.2757814746133 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 8.0e-06 + - -3.0e-06 + - 0.328271 + - - 1.101435 + - -0.614899 + - -0.073154 + - - -0.018201 + - 1.261313 + - -0.073132 + - - -1.083228 + - -0.646419 + - -0.073132 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -318,7 +352,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -116.08577781602945 + value: -116.08577781602943 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index eb3189c6ba..40782ff0df 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.3252471613624517 + value: -1.3252471613624512 class: ThermoData xyz_dict: coords: @@ -652,7 +652,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.284215242077994 + value: -7.284215242077992 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index a91602066f..88e88cbf99 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.787661689521755 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.96741 + - -0.814981 + - -0.38799 + - - -0.736653 + - 0.015223 + - -0.671158 + - - 0.588066 + - -0.218062 + - -0.035209 + - - -0.255709 + - 1.351268 + - 0.514519 + - - 0.751404 + - -1.295522 + - 1.020617 + - - 1.82038 + - -0.018325 + - -0.899636 + - - -2.867543 + - -0.261321 + - -0.664616 + - - -2.051217 + - -1.080977 + - 0.665445 + - - -1.945943 + - -1.737203 + - -0.980458 + - - -0.679276 + - 0.363264 + - -1.700134 + - - 1.618385 + - -1.07756 + - 1.648906 + - - 0.922126 + - -2.267138 + - 0.541255 + - - -0.118823 + - -1.376007 + - 1.669777 + - - 1.66434 + - 0.768777 + - -1.638469 + - - 2.683675 + - 0.25587 + - -0.288135 + - - 2.063237 + - -0.949178 + - -1.42633 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index ae6caf8b0a..683f255407 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -207,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.350833981385616 + value: -17.35083398138561 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.866998064768193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.147613 + - -0.240818 + - 0.117065 + - - 1.0e-06 + - 0.600818 + - 1.0e-05 + - - -1.147607 + - -0.24082 + - -0.11707 + - - 1.316795 + - -0.473265 + - -0.809275 + - - -1.316788 + - -0.473296 + - 0.809262 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -324,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.329554889672163 + value: -20.329554889672156 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index 1f5c4a6527..22aa8ef197 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.1148273616673 + value: 10.114827361667297 class: ThermoData xyz_dict: coords: @@ -244,6 +244,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.061087874289298 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.17277 + - -0.121837 + - -2.0e-06 + - - -0.184624 + - 0.54265 + - 2.0e-06 + - - -1.126376 + - -0.280839 + - -1.0e-06 + - - 0.893116 + - -1.055092 + - -7.0e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index 37c821deef..829db64f34 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.635340024456674 + value: -36.63534002445666 class: ThermoData xyz_dict: coords: @@ -315,6 +315,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.79407701682189 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.177299 + - -0.169001 + - 0.0 + - - -0.106119 + - 0.343547 + - 0.0 + - - -1.229869 + - -0.227957 + - 0.0 + - - 2.036669 + - 0.498139 + - 0.0 + - - 1.352164 + - -1.244412 + - 0.0 + - - -0.099403 + - 1.482813 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index 3f115b4f2b..507881ff2c 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -316,6 +316,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.20317256749995824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.164868 + - -0.169503 + - 0.0 + - - -0.138212 + - 0.405456 + - 0.0 + - - -1.170625 + - -0.267907 + - 0.0 + - - 2.054657 + - 0.449218 + - 0.0 + - - 1.263812 + - -1.2486 + - 0.0 + - - -0.191836 + - 1.510988 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -366,7 +410,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.059771275992195 + value: 4.059771275992193 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index 5e79f86325..675d9065ba 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.46900602239751 + value: 56.469006022397494 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.88178134631313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.566489 + - -0.031071 + - 0.0 + - - -0.765859 + - 0.207492 + - 0.0 + - - 1.298176 + - 0.798055 + - 0.0 + - - 1.091106 + - -1.017719 + - 0.0 + - - -1.274924 + - -0.800548 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -324,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.67929571017764 + value: 57.67929571017763 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index 48763f8462..c1ee821c43 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.5069892275426 + value: 21.506989227542594 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.234342977223093 + value: 22.234342977223086 class: ThermoData xyz_dict: coords: @@ -139,6 +139,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.556877746170864 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.098848 + - -0.316646 + - 0.0 + - - 1.07987 + - 0.52571 + - 0.0 + - - -0.745679 + - -0.035862 + - 0.0 + - - 1.969248 + - -1.391323 + - 0.0 + - - 3.111297 + - 0.072902 + - 0.0 + - - 1.171179 + - 1.602839 + - 0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index 70e9339fca..93323227e7 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -315,6 +315,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.8691311342636585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.648528 + - -0.278494 + - 0.000108 + - - 0.582749 + - 0.504484 + - 8.4e-05 + - - -1.057411 + - -0.106137 + - -0.00024 + - - 1.574626 + - -1.358377 + - -7.2e-05 + - - 2.636213 + - 0.167372 + - 0.000315 + - - 0.615331 + - 1.585328 + - 0.000259 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index 0cb9f97ec8..e15af60acc 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.5198044928214696 + value: 1.5198044928214693 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.0301596812084608 + value: -1.0301596812084606 class: ThermoData xyz_dict: coords: @@ -432,7 +432,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.1966767614685265 + value: 7.196676761468525 class: ThermoData xyz_dict: coords: @@ -495,6 +495,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.274789196604793 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.170253 + - 0.203602 + - 0.197486 + - - -0.939391 + - 0.219825 + - -0.295802 + - - -0.040312 + - -0.77972 + - -0.017548 + - - 1.292789 + - -0.475812 + - 0.015399 + - - 1.847491 + - 0.727627 + - 0.133284 + - - -2.881644 + - 0.960872 + - -0.101907 + - - -2.488661 + - -0.566433 + - 0.888547 + - - -0.57648 + - 0.976218 + - -0.986116 + - - 1.875704 + - -1.386348 + - -0.053196 + - - 2.92569 + - 0.809412 + - 0.135593 + - - 1.272485 + - 1.636711 + - 0.24831 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index 70dd165c35..e738d7e509 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -33.82011081759574 + value: -33.82011081759573 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.918970628405475 + value: -28.918970628405468 class: ThermoData xyz_dict: coords: @@ -277,7 +277,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.485028949316032 + value: -30.485028949316025 class: ThermoData xyz_dict: coords: @@ -315,6 +315,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.534879796801576 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.176299 + - -0.199308 + - 0.0 + - - 0.017913 + - 0.433797 + - 0.0 + - - -1.161391 + - -0.221084 + - 0.0 + - - 1.226683 + - -1.280432 + - 0.0 + - - 2.096219 + - 0.368812 + - 0.0 + - - -0.118444 + - 1.508994 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index 0b535591ad..95c11128ab 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 72.13049058458628 + value: 72.13049058458625 class: ThermoData xyz_dict: coords: @@ -280,6 +280,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.35225678023497 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.584774 + - -0.030327 + - 0.0 + - - -0.707829 + - 0.145136 + - 0.0 + - - 1.283406 + - 0.803992 + - 0.0 + - - 1.034108 + - -1.027559 + - 0.0 + - - -1.604998 + - -0.456549 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -364,7 +403,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 74.18828581684603 + value: 74.18828581684602 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index b51f6dc3f7..9874c0111f 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 99.05980117443507 + value: 99.05980117443505 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 98.61817404981502 + value: 98.618174049815 class: ThermoData xyz_dict: coords: @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 98.64736968860521 + value: 98.64736968860518 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 102.66580779475727 + value: 102.66580779475724 class: ThermoData xyz_dict: coords: @@ -215,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 103.63625890622264 + value: 103.63625890622262 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - C - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 95.40089004667706 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.823138 + - -8.0e-06 + - 0.0 + - - -0.472035 + - 4.0e-06 + - 0.0 + - - -1.023412 + - 0.938485 + - 0.0 + - - -1.02343 + - -0.938466 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -317,7 +351,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 103.80852839423221 + value: 103.80852839423218 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 7e00afa929..25d3a81b99 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -207,6 +207,35 @@ calculated_data: - O - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.12397836432064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.122239 + - - -0.757073 + - 0.0 + - -0.471245 + - - 0.757073 + - -0.0 + - -0.471245 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -329,7 +358,7 @@ reference_data: uncertainty: 0.1 uncertainty_type: +|- units: kJ/mol - value: 917.8000000000001 + value: 917.8000000000002 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index dc25b09eb2..e81cc687ae 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -315,6 +315,50 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.275055636424311 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.663557 + - -0.0 + - 0.962743 + - - -1.662448 + - 0.0 + - -0.450875 + - - 0.663557 + - -0.0 + - 0.962743 + - - 1.662448 + - 0.0 + - -0.450875 + - - -1.217588 + - -0.0 + - 1.89118 + - - 1.217588 + - -0.0 + - 1.89118 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -365,7 +409,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.7134769967904532 + value: 0.713476996790453 class: ThermoData xyz_dict: coords: @@ -409,7 +453,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.514074559541122 + value: 4.51407455954112 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index ba5856793f..3d80c12140 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.398706523484035 + value: 12.398706523484034 class: ThermoData xyz_dict: coords: @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.914692271227421 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.664278 + - -1.306868 + - -0.055291 + - - -0.66439 + - -1.306817 + - 0.055228 + - - -1.496834 + - -0.04981 + - 0.106856 + - - -0.697363 + - 1.190721 + - -0.319043 + - - 0.697452 + - 1.190649 + - 0.319097 + - - 1.496822 + - -0.049926 + - -0.106861 + - - 1.195349 + - -2.253923 + - -0.109765 + - - -1.195539 + - -2.253832 + - 0.109658 + - - -2.379796 + - -0.167452 + - -0.532096 + - - -1.888684 + - 0.085344 + - 1.125056 + - - -1.242888 + - 2.101534 + - -0.054144 + - - -0.591182 + - 1.192242 + - -1.410539 + - - 0.59127 + - 1.192128 + - 1.410593 + - - 1.243049 + - 2.101431 + - 0.054241 + - - 1.888682 + - 0.085245 + - -1.125055 + - - 2.379775 + - -0.167669 + - 0.532085 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index 10a7dc2586..75edfad3c9 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -82.43465855704454 + value: -82.43465855704451 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.14405362178005 + value: -83.14405362178003 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 695195abb6..dd470d844b 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.55690307558414 + value: -29.556903075584135 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.454788563277013 + value: -26.454788563277006 class: ThermoData xyz_dict: coords: @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.86039671180429 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.94886 + - 1.111297 + - -0.097859 + - - -6.9e-05 + - -7.4e-05 + - 0.370241 + - - 1.436844 + - 0.265941 + - -0.097677 + - - -0.488104 + - -1.377477 + - -0.097743 + - - -1.967952 + - 0.943442 + - 0.262979 + - - -0.623121 + - 2.091478 + - 0.262794 + - - -0.986593 + - 1.155306 + - -1.192022 + - - -0.000145 + - -3.0e-05 + - 1.468212 + - - 2.122821 + - -0.506193 + - 0.263128 + - - 1.800931 + - 1.232465 + - 0.263153 + - - 1.493963 + - 0.276529 + - -1.191828 + - - -1.499798 + - -1.585514 + - 0.262992 + - - 0.166886 + - -2.17603 + - 0.263129 + - - -0.507416 + - -1.432234 + - -1.191901 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index 5451067570..46af0d352a 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -495,7 +495,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.156662997346892 + value: 24.156662997346885 class: ThermoData xyz_dict: coords: @@ -568,6 +568,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.365212940645783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.271389 + - 0.680661 + - 0.10291 + - - 4.0e-06 + - -0.060654 + - -0.345194 + - - 1.271449 + - 0.680557 + - 0.102934 + - - -5.9e-05 + - -1.483371 + - 0.108068 + - - -1.291045 + - 1.700437 + - -0.291896 + - - -2.171718 + - 0.167523 + - -0.246748 + - - -1.320563 + - 0.738471 + - 1.194612 + - - 1.5e-05 + - -0.055681 + - -1.451206 + - - 1.291197 + - 1.700331 + - -0.291871 + - - 1.320608 + - 0.738363 + - 1.194638 + - - 2.171742 + - 0.167345 + - -0.246707 + - - -0.928132 + - -2.035515 + - 0.202953 + - - 0.927968 + - -2.035587 + - 0.202988 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index 7fe72f602e..41e8b6776c 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -711,6 +711,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.27440042747927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.10021 + - 0.053354 + - 0.120944 + - - 0.758166 + - 0.671321 + - -0.284906 + - - -0.483465 + - -0.006826 + - 0.32531 + - - -1.749216 + - 0.802691 + - 0.011389 + - - -0.64514 + - -1.461466 + - -0.138496 + - - 2.215543 + - 0.042028 + - 1.209664 + - - 2.934734 + - 0.625921 + - -0.293106 + - - 2.203199 + - -0.975124 + - -0.234274 + - - 0.753305 + - 1.727843 + - 0.007959 + - - 0.664624 + - 0.660301 + - -1.378876 + - - -0.352161 + - -0.013961 + - 1.416494 + - - -1.665781 + - 1.830842 + - 0.375909 + - - -2.633291 + - 0.353993 + - 0.473797 + - - -1.926354 + - 0.846108 + - -1.068975 + - - -0.757262 + - -1.510939 + - -1.227531 + - - -1.534554 + - -1.91699 + - 0.306592 + - - 0.212642 + - -2.079478 + - 0.137216 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index bfdd9ba395..bdab38210b 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -82,7 +82,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.63156323099385 + value: 22.631563230993844 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.688885149021658 + value: 21.68888514902165 class: ThermoData xyz_dict: coords: @@ -460,13 +460,77 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.858711015392824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.297849 + - -0.199224 + - -0.010452 + - - -0.0 + - 0.533493 + - -0.018024 + - - -1.29785 + - -0.199224 + - -0.01045 + - - 1.306893 + - -1.011102 + - -0.748777 + - - 2.142473 + - 0.460919 + - -0.223062 + - - 1.499568 + - -0.674037 + - 0.965224 + - - 0.0 + - 1.598137 + - 0.189724 + - - -1.499567 + - -0.674036 + - 0.965226 + - - -2.142473 + - 0.460919 + - -0.22306 + - - -1.306894 + - -1.011102 + - -0.748776 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.971341294116492 + value: 21.971341294116485 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index 771e08c248..6b25c1ef33 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.902149091577292 + value: 6.90214909157729 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index edaf04bba5..ea41192ebb 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.32182473947106 + value: -29.321824739471054 class: ThermoData xyz_dict: coords: @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.934797233898166 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.961713 + - -0.121025 + - -9.0e-06 + - - 0.568488 + - 0.514157 + - -2.0e-05 + - - -0.568489 + - -0.514159 + - 1.8e-05 + - - -1.961714 + - 0.121022 + - 4.0e-06 + - - 2.108966 + - -0.751164 + - -0.882816 + - - 2.748214 + - 0.638629 + - -2.9e-05 + - - 2.10897 + - -0.751123 + - 0.882827 + - - 0.463401 + - 1.165795 + - 0.876135 + - - 0.463391 + - 1.165741 + - -0.876214 + - - -0.463401 + - -1.165798 + - -0.876136 + - - -0.463392 + - -1.165742 + - 0.876213 + - - -2.108964 + - 0.75117 + - 0.882806 + - - -2.748214 + - -0.638631 + - 3.4e-05 + - - -2.108973 + - 0.751112 + - -0.882837 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -693,7 +777,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.941463102231587 + value: -29.94146310223158 class: ThermoData xyz_dict: coords: @@ -777,7 +861,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.6527266264844 + value: -28.652726626484395 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index 678de43c74..c43b7078e5 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.982340244998717 + value: 24.98234024499871 class: ThermoData xyz_dict: coords: @@ -568,6 +568,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.910142268829897 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.889984 + - -0.134989 + - 0.011344 + - - 0.509529 + - 0.522164 + - -0.060039 + - - -0.646228 + - -0.487473 + - 0.025968 + - - -1.99861 + - 0.135048 + - -0.010019 + - - 2.019496 + - -0.683935 + - 0.949441 + - - 2.033287 + - -0.845146 + - -0.809136 + - - 2.688977 + - 0.608621 + - -0.051183 + - - 0.406101 + - 1.250083 + - 0.753385 + - - 0.417116 + - 1.090164 + - -0.992233 + - - -0.552664 + - -1.225116 + - -0.782121 + - - -0.525795 + - -1.07233 + - 0.956465 + - - -2.868867 + - -0.434083 + - -0.313231 + - - -2.161733 + - 1.12543 + - 0.400038 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index 957f686b8d..a6c612f541 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -927,6 +927,135 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.77840944013069 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.843154 + - -0.352927 + - 2.7e-05 + - - 2.566743 + - 0.493168 + - -8.9e-05 + - - 1.283115 + - -0.344904 + - 2.8e-05 + - - 0.0 + - 0.493563 + - -8.5e-05 + - - -1.283114 + - -0.344904 + - 3.0e-05 + - - -2.566742 + - 0.493167 + - -8.2e-05 + - - -3.843153 + - -0.352929 + - 3.3e-05 + - - 3.889738 + - -0.998252 + - 0.882896 + - - 3.889736 + - -0.998496 + - -0.882665 + - - 4.739078 + - 0.274008 + - -6.1e-05 + - - 2.566214 + - 1.153095 + - 0.87597 + - - 2.566213 + - 1.152854 + - -0.876329 + - - 1.284213 + - -1.005781 + - -0.876631 + - - 1.284215 + - -1.005541 + - 0.876867 + - - -0.0 + - 1.153982 + - -0.876954 + - - 1.0e-06 + - 1.15422 + - 0.876604 + - - -1.284212 + - -1.005543 + - 0.876868 + - - -1.284214 + - -1.00578 + - -0.87663 + - - -2.566212 + - 1.153091 + - 0.875978 + - - -2.566214 + - 1.152855 + - -0.876321 + - - -3.889736 + - -0.998494 + - -0.88266 + - - -3.889734 + - -0.998257 + - 0.8829 + - - -4.739077 + - 0.274006 + - -5.0e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index 5c4ee1ebc8..055c83cefd 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -819,6 +819,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.81850503205255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.223158 + - -0.209807 + - -1.6e-05 + - - 1.892499 + - 0.548103 + - -1.2e-05 + - - 0.668397 + - -0.374751 + - -1.6e-05 + - - -0.668398 + - 0.374741 + - -2.1e-05 + - - -1.8925 + - -0.548113 + - -7.0e-06 + - - -3.22316 + - 0.209797 + - -1.6e-05 + - - 4.07464 + - 0.476273 + - 6.0e-06 + - - 3.313295 + - -0.8506 + - -0.882815 + - - 3.31328 + - -0.850635 + - 0.88276 + - - 1.84741 + - 1.206373 + - -0.876149 + - - 1.84741 + - 1.206364 + - 0.876132 + - - 0.71415 + - -1.033939 + - -0.87679 + - - 0.714144 + - -1.033939 + - 0.876757 + - - -0.714151 + - 1.033918 + - -0.876803 + - - -0.714146 + - 1.033939 + - 0.876744 + - - -1.84741 + - -1.206368 + - 0.876142 + - - -1.847413 + - -1.20639 + - -0.87614 + - - -3.313296 + - 0.850586 + - -0.882819 + - - -3.313282 + - 0.850629 + - 0.882757 + - - -4.074641 + - -0.476284 + - 8.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -939,7 +1053,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.83407622589663 + value: -39.83407622589662 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index 0b0cd55c92..c450b19df3 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.73783009981852 + value: -48.7378300998185 class: ThermoData xyz_dict: coords: @@ -1035,6 +1035,150 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.747985676006266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.497627 + - -0.257754 + - -1.7e-05 + - - 3.190219 + - 0.539608 + - -9.0e-06 + - - 1.939084 + - -0.346229 + - -2.5e-05 + - - 0.625304 + - 0.443276 + - -2.7e-05 + - - -0.625305 + - -0.443288 + - -2.5e-05 + - - -1.939085 + - 0.346217 + - -3.0e-05 + - - -3.19022 + - -0.53962 + - -1.6e-05 + - - -4.497628 + - 0.257741 + - -2.1e-05 + - - 5.369275 + - 0.402523 + - 8.0e-06 + - - 4.568542 + - -0.900963 + - -0.882815 + - - 4.568525 + - -0.901007 + - 0.882751 + - - 3.164847 + - 1.19895 + - -0.876144 + - - 3.164842 + - 1.198925 + - 0.876145 + - - 1.965093 + - -1.0065 + - 0.876719 + - - 1.965105 + - -1.006484 + - -0.876781 + - - 0.600398 + - 1.103347 + - -0.876773 + - - 0.600397 + - 1.103351 + - 0.876717 + - - -0.600398 + - -1.103364 + - -0.876768 + - - -0.6004 + - -1.103358 + - 0.876722 + - - -1.965104 + - 1.00647 + - -0.876787 + - - -1.965098 + - 1.00649 + - 0.876713 + - - -3.164843 + - -1.19894 + - 0.876136 + - - -3.164849 + - -1.19896 + - -0.876152 + - - -4.568541 + - 0.900956 + - -0.882815 + - - -4.568528 + - 0.900988 + - 0.882751 + - - -5.369276 + - -0.402535 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -1185,7 +1329,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.75681060882707 + value: -49.75681060882705 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index f06291dc5d..938dde3abe 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.673711587450423 + value: -27.673711587450416 class: ThermoData xyz_dict: coords: @@ -519,7 +519,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.4563233706256 + value: -27.456323370625594 class: ThermoData xyz_dict: coords: @@ -711,6 +711,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.86594367378226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.56006 + - -0.324625 + - 2.0e-05 + - - 1.283624 + - 0.521449 + - -3.4e-05 + - - 0.0 + - -0.316274 + - 1.1e-05 + - - -1.283624 + - 0.521449 + - -3.4e-05 + - - -2.560059 + - -0.324625 + - 4.0e-06 + - - 3.455946 + - 0.302351 + - -1.4e-05 + - - 2.606654 + - -0.970103 + - -0.882726 + - - 2.606648 + - -0.969999 + - 0.882842 + - - 1.283094 + - 1.181207 + - -0.876245 + - - 1.283087 + - 1.18131 + - 0.876099 + - - 0.0 + - -0.977216 + - 0.876825 + - - 0.0 + - -0.97731 + - -0.876733 + - - -1.283093 + - 1.181301 + - 0.876106 + - - -1.283088 + - 1.181215 + - -0.876238 + - - -2.606652 + - -0.970088 + - -0.882753 + - - -2.606648 + - -0.970015 + - 0.882815 + - - -3.455946 + - 0.30235 + - -2.0e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -915,7 +1014,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.92881552296979 + value: -32.92881552296978 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 88d3d5be5f..f397e04bc7 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -222,7 +222,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.848703466931376 + value: -38.84870346693136 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index 0ae08f0eff..8436bacab0 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 116.55011899429142 + value: 116.5501189942914 class: ThermoData xyz_dict: coords: @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 130.85418523243678 + value: 130.85418523243672 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 96.77628885884974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.70234 + - -1.055538 + - -0.0 + - - -1.458334 + - 0.134791 + - -0.0 + - - -0.621905 + - 1.235461 + - -0.0 + - - 0.621898 + - 1.235468 + - -0.0 + - - 1.458332 + - 0.134802 + - -0.0 + - - 0.702344 + - -1.055531 + - -0.0 + - - -1.227779 + - -2.005234 + - -0.0 + - - -2.540619 + - 0.136543 + - -0.0 + - - 2.540616 + - 0.136555 + - -0.0 + - - 1.227789 + - -2.005224 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -529,7 +593,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 117.63023463545775 + value: 117.63023463545773 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index 1b306eb0a7..141955e67e 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -416,7 +416,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.62587977707474 + value: 22.625879777074733 class: ThermoData xyz_dict: coords: @@ -568,13 +568,92 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.147829159219738 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.938026 + - -0.168405 + - -0.074989 + - - 0.570554 + - 0.509325 + - 0.07147 + - - -0.580048 + - -0.441682 + - 0.069299 + - - -1.98496 + - 0.037489 + - -0.065021 + - - 2.002627 + - -0.719195 + - -1.01738 + - - 2.111241 + - -0.879514 + - 0.738337 + - - 2.749369 + - 0.563879 + - -0.055134 + - - 0.434935 + - 1.25014 + - -0.729545 + - - 0.565267 + - 1.103517 + - 1.003752 + - - -0.404561 + - -1.462329 + - 0.397237 + - - -2.67893 + - -0.782163 + - -0.26795 + - - -2.341573 + - 0.538355 + - 0.851464 + - - -2.084813 + - 0.77465 + - -0.871364 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.716544874213284 + value: 17.716544874213277 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index 772dc305ab..8f8dd97578 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -258,7 +258,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.356002776552762 + value: 13.356002776552758 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index 912b738564..f5fbb66989 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbsqb3g16',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.973807479002646 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.960933 + - -0.078679 + - 4.1e-05 + - - 0.536356 + - 0.394266 + - 7.8e-05 + - - -0.536357 + - -0.394274 + - -2.1e-05 + - - -1.960934 + - 0.078671 + - 1.2e-05 + - - 2.020865 + - -1.169837 + - -5.1e-05 + - - 2.502033 + - 0.290483 + - 0.878719 + - - 2.502035 + - 0.290631 + - -0.878574 + - - 0.389774 + - 1.474354 + - 0.000196 + - - -0.389775 + - -1.474362 + - -0.000137 + - - -2.502017 + - -0.290454 + - -0.878692 + - - -2.502052 + - -0.290676 + - 0.878601 + - - -2.020867 + - 1.169829 + - 0.000148 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: From 894e2e49d42a5d7468ebd402eebe0e6197aacb6b Mon Sep 17 00:00:00 2001 From: Duminda Date: Fri, 4 Dec 2020 21:22:33 -0500 Subject: [PATCH 55/75] add BACs for cbs-qb3 g16 --- input/quantum_corrections/data.py | 82 +++++++++++++++++++++++++++++++ 1 file changed, 82 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 7fb3a43286..06942d7c76 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -439,6 +439,54 @@ # Petersson-type bond additivity correction parameters pbac = { + "LevelOfTheory(method='cbsqb3g16',software='gaussian')": { + 'Br-Br': 0.525883778980206, + 'Br-C': 2.638552554590472, + 'Br-Cl': 0.5555459684442545, + 'Br-F': 1.0577806615958423, + 'Br-H': 0.5493070458883729, + 'Br-O': 1.6927559015663238, + 'C#C': 3.914636129494165, + 'C#N': 3.180986967310979, + 'C#O': 3.4849009442539725, + 'C-C': 1.4532263142550201, + 'C-Cl': 1.7363745107684847, + 'C-F': 1.5771494675188102, + 'C-H': -0.26250734581971885, + 'C-N': 1.6578228294353539, + 'C-O': 1.5221160224481487, + 'C-S': 4.326036476650192, + 'C=C': 2.947714553708634, + 'C=N': 1.6743795524603575, + 'C=O': 2.2720491378501624, + 'C=S': 8.732009395751048, + 'Cl-Cl': 0.30467366739378815, + 'Cl-F': -0.813311458405142, + 'Cl-H': -0.5436639861520831, + 'Cl-N': 0.583565124256181, + 'Cl-O': 0.03599864337636234, + 'Cl-S': 1.9304071996571865, + 'F-F': 0.20697651431074585, + 'F-H': -0.4120762554223063, + 'F-O': 0.0663933149967975, + 'F-S': 0.37239071783058836, + 'H-H': -0.8236493535606274, + 'H-N': -1.0727925882334208, + 'H-O': -0.884877403519127, + 'H-S': 3.3872795031703973, + 'N#N': 1.0429981311169882, + 'N-N': 2.5069158400706426, + 'N-O': 1.401493868358024, + 'N=N': 2.056758890445036, + 'N=O': 0.8272273683236763, + 'O-O': 0.3399410885640951, + 'O-S': 1.7898995006250438, + 'O=O': -0.678171018204778, + 'O=S': 0.9132264004511824, + 'S-S': 7.471334376647817, + 'S=S': 11.35129513240913 + }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',)))": { 'Br-Br': -0.2870880330716341, 'Br-C': -0.4478244666388548, @@ -936,6 +984,40 @@ # Melius-type bond additivity correction parameters mbac = { + "LevelOfTheory(method='cbsqb3g16',software='gaussian')": { + 'atom_corr': { + 'Br': 0.5275236545716968, + 'C': -0.778349613698517, + 'Cl': 0.5095468987811098, + 'F': 0.08422969487212331, + 'H': 2.298632906029517, + 'N': 2.5156935450003015, + 'O': 1.4588176578099539, + 'S': -4.999999999999999 + }, + 'bond_corr_length': { + 'Br': 15.082475061792683, + 'C': 0.013914153770356787, + 'Cl': 721.5520544311005, + 'F': 116.78143487893, + 'H': 1.3056531331525259e-33, + 'N': 0.045530063175575966, + 'O': 66.0935121318476, + 'S': 269.1423737878212 + }, + 'bond_corr_neighbor': { + 'Br': -0.5622737658858206, + 'C': 0.004962705097018097, + 'Cl': -0.13542638546239308, + 'F': 0.11471485966686902, + 'H': -0.05944518020767458, + 'N': -0.07081786354408613, + 'O': -0.07595287199840974, + 'S': -0.048573809298618986 + }, + 'mol_corr': 2.242717518833283 + }, + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',)))": { 'atom_corr': { 'Br': -1.150753507340495, From d5b9e16ef255ea09d3d61912257b2582c803d16c Mon Sep 17 00:00:00 2001 From: Duminda Date: Fri, 4 Dec 2020 21:34:53 -0500 Subject: [PATCH 56/75] Add rocbs-qb3 atom corrections --- input/quantum_corrections/data.py | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 06942d7c76..c5daeaca7f 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -73,6 +73,17 @@ # Atomic energies atom_energies = { + "LevelOfTheory(method='rocbsqb3',software='gaussian')": { + 'H': -0.5012888973826727, + 'C': -37.78069790039499, + 'N': -54.51929485469699, + 'O': -74.98874819403093, + 'F': -99.6436243348143, + 'S': -397.64762224991193, + 'Cl': -459.6848260437073, + 'Br': -2572.8293155674573 + }, + "LevelOfTheory(method='cbsqb3g16',software='gaussian')": { 'H': -0.501375164502056, 'C': -37.78031419694297, From cdb0294f52a065e6291bc298395b926f230032e4 Mon Sep 17 00:00:00 2001 From: Duminda Date: Fri, 4 Dec 2020 22:04:46 -0500 Subject: [PATCH 57/75] add rocbs-qb3 to the database --- input/reference_sets/main/(E)-Diazene.yml | 38 ++++- .../main/(Methylamino)methyl.yml | 61 +++++++- .../main/(Methylthio)cyclopentane.yml | 113 ++++++++++++- .../main/(Methylthio)ethane.yml | 76 ++++++++- .../reference_sets/main/(R)-(-)-2-Butanol.yml | 2 +- input/reference_sets/main/(Z)-2-Pentene.yml | 2 +- .../main/1-(Methylthio)butane.yml | 110 ++++++++++++- input/reference_sets/main/1-Butanethiol.yml | 91 ++++++++++- input/reference_sets/main/1-Butene.yml | 2 +- input/reference_sets/main/1-Butyne.yml | 68 +++++++- input/reference_sets/main/1-Hydroxyethyl.yml | 2 +- .../main/1-Methyl-1H-Pyrrole.yml | 2 +- .../main/1-Methylcyclopentene.yml | 94 +++++++++++ input/reference_sets/main/1-Methylethenyl.yml | 6 +- input/reference_sets/main/1-Pentanethiol.yml | 108 ++++++++++++- input/reference_sets/main/1-Pentanol.yml | 104 ++++++++++++ input/reference_sets/main/1-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/1-Propanol.yml | 78 ++++++++- input/reference_sets/main/1-Propenyl.yml | 60 ++++++- input/reference_sets/main/1-Propynyl.yml | 44 ++++++ .../reference_sets/main/11-Dichloroethane.yml | 2 +- .../reference_sets/main/11-Difluoroethane.yml | 60 ++++++- .../reference_sets/main/11-Difluoroethene.yml | 44 ++++++ .../main/11-Dimethoxyethane.yml | 96 +++++++++++- .../main/111-Trichloroethane.yml | 2 +- input/reference_sets/main/12-Butadiene.yml | 66 +++++++- .../reference_sets/main/12-Butanediamine.yml | 2 +- .../reference_sets/main/12-Dichloroethane.yml | 60 ++++++- .../main/12-Difluoroacetylene.yml | 40 ++++- .../reference_sets/main/12-Difluoroethane.yml | 4 +- .../main/12-Dimethoxyethane.yml | 96 +++++++++++- .../reference_sets/main/12-Ethanedithiol.yml | 2 +- .../main/12-Propadienyl anion.yml | 44 ++++++ .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 66 +++++++- input/reference_sets/main/13-Butadiyne.yml | 6 +- .../main/13-Dithiane-2-thione.yml | 4 +- .../reference_sets/main/13-Propanedithiol.yml | 2 +- input/reference_sets/main/135-Triazine.yml | 61 +++++++- input/reference_sets/main/135-Trioxane.yml | 78 ++++++++- .../reference_sets/main/14-Butanedithiol.yml | 94 +++++++++++ .../main/14-Difluorobenzene.yml | 78 ++++++++- input/reference_sets/main/14-Dioxane.yml | 2 +- input/reference_sets/main/15-Hexadiene.yml | 96 +++++++++++- input/reference_sets/main/1H-124-Triazole.yml | 54 +++++++ input/reference_sets/main/1H-Imidazole.yml | 63 +++++++- input/reference_sets/main/1H-Pyrazole.yml | 59 +++++++ .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Bromoethanol.yml | 2 +- input/reference_sets/main/2-Butanethiol.yml | 2 +- input/reference_sets/main/2-Butyne.yml | 2 +- .../reference_sets/main/2-Butynedinitrile.yml | 4 +- input/reference_sets/main/2-Chlorobutane.yml | 86 +++++++++- input/reference_sets/main/2-Chloroethanol.yml | 61 +++++++- input/reference_sets/main/2-Hydroxyethyl.yml | 2 +- .../reference_sets/main/2-Methoxypropane.yml | 91 ++++++++++- .../main/2-Methyl-1-butanethiol.yml | 106 ++++++++++++- .../main/2-Methyl-1-propanamine.yml | 98 +++++++++++- .../main/2-Methyl-1-propanethiol.yml | 2 +- .../main/2-Methyl-1-propanol.yml | 2 +- .../main/2-Methyl-12-propanediamine.yml | 106 ++++++++++++- .../main/2-Methyl-2-(methylthio)propane.yml | 4 +- .../main/2-Methyl-2-butanethiol.yml | 6 +- .../main/2-Methyl-2-propanamine.yml | 98 +++++++++++- .../main/2-Methyl-2-propanethiol.yml | 93 ++++++++++- .../main/2-Methyl-2H-tetrazole.yml | 66 +++++++- .../main/2-Methylpropanamide.yml | 89 +++++++++++ .../reference_sets/main/2-Methylthiophene.yml | 78 ++++++++- input/reference_sets/main/2-Propanethiol.yml | 80 +++++++++- input/reference_sets/main/2-Propanol.yml | 78 ++++++++- input/reference_sets/main/2-Propynyl.yml | 2 +- .../main/22-Dimethyl-1-propanethiol.yml | 104 ++++++++++++ input/reference_sets/main/23-Butanedione.yml | 74 +++++++++ .../main/23-Dihydrothiophene.yml | 73 ++++++++- .../reference_sets/main/23-Dimethylbutane.yml | 116 +++++++++++++- .../main/25-Dihydrothiophene.yml | 6 +- .../main/3-Ethylsulphinyl-1-propene.yml | 10 +- .../main/3-Methyl-1-butanethiol.yml | 106 ++++++++++++- .../main/3-Methyl-2-butanethiol.yml | 4 +- .../main/3-Methyl-2-butanone.yml | 6 +- .../main/3-Methylenepentane.yml | 108 ++++++++++++- .../reference_sets/main/3-Methylisoxazole.yml | 4 +- .../reference_sets/main/3-Methylthiophene.yml | 2 +- .../main/34-Dihydro-2H-pyran.yml | 84 ++++++++++ .../main/4-Methylene-2-oxetanone.yml | 68 +++++++- .../reference_sets/main/4-Methylthiazole.yml | 75 ++++++++- .../main/4-Thiazolecarbonitrile.yml | 61 +++++++- .../main/45-Dihydro-2-methyl-oxazole.yml | 83 +++++++++- .../reference_sets/main/5-Methylisoxazole.yml | 71 ++++++++- input/reference_sets/main/Acetaldehyde.yml | 2 +- input/reference_sets/main/Acetaldoxime.yml | 63 +++++++- input/reference_sets/main/Acetic acid.yml | 58 ++++++- input/reference_sets/main/Acetonyl.yml | 61 +++++++- input/reference_sets/main/Acetyl chloride.yml | 53 ++++++- input/reference_sets/main/Acetyl.yml | 44 ++++++ input/reference_sets/main/Acetylene.yml | 38 ++++- input/reference_sets/main/Adamantane.yml | 148 +++++++++++++++++- input/reference_sets/main/Allene.yml | 53 ++++++- input/reference_sets/main/Allyl.yml | 54 +++++++ input/reference_sets/main/Amidogen.yml | 29 ++++ input/reference_sets/main/Aminomethyl.yml | 4 +- input/reference_sets/main/Aminomethylium.yml | 46 +++++- input/reference_sets/main/Ammonia.yml | 2 +- input/reference_sets/main/Aniline.yml | 88 ++++++++++- input/reference_sets/main/Anisole.yml | 2 +- input/reference_sets/main/Azanide.yml | 6 +- input/reference_sets/main/Benzaldehyde.yml | 88 ++++++++++- input/reference_sets/main/Benzene.yml | 2 +- input/reference_sets/main/Benzenethiol.yml | 81 +++++++++- .../main/Bromine monochloride.yml | 24 +++ .../main/Bromine monofluoride.yml | 2 +- .../main/Bromodifluoromethane.yml | 39 +++++ .../main/Bromotrichloromethane.yml | 2 +- .../main/Bromotrifluoromethane.yml | 43 ++++- input/reference_sets/main/Butanamide.yml | 93 ++++++++++- input/reference_sets/main/Carbon dioxide.yml | 2 +- input/reference_sets/main/Carbon monoxide.yml | 30 +++- input/reference_sets/main/Carbonic acid.yml | 46 +++++- .../main/Carbonoxidesulfide.yml | 6 +- .../reference_sets/main/Chlorine fluoride.yml | 8 +- .../reference_sets/main/Chlorine monoxide.yml | 2 +- .../main/Chloro hypochlorite.yml | 29 ++++ input/reference_sets/main/Chlorobenzene.yml | 80 +++++++++- .../reference_sets/main/Chlorodioxidanyl.yml | 31 +++- input/reference_sets/main/Chloroethane.yml | 60 ++++++- input/reference_sets/main/Chloroform.yml | 45 +++++- input/reference_sets/main/Chloroformyl.yml | 29 ++++ input/reference_sets/main/Chloromethane.yml | 41 ++++- input/reference_sets/main/Chloromethyl.yml | 38 ++++- input/reference_sets/main/Chloromethylene.yml | 33 +++- .../main/Chlorooxy hypochlorite.yml | 34 ++++ .../main/Chlorotrifluoromethane.yml | 45 +++++- input/reference_sets/main/Cyanato.yml | 31 +++- input/reference_sets/main/Cyanic acid.yml | 36 ++++- input/reference_sets/main/Cyanide.yml | 26 ++- .../reference_sets/main/Cyanogen chloride.yml | 2 +- input/reference_sets/main/Cyclobutane.yml | 2 +- input/reference_sets/main/Cyclobutene.yml | 66 +++++++- input/reference_sets/main/Cyclohexane.yml | 6 +- input/reference_sets/main/Cyclohexanone.yml | 103 +++++++++++- input/reference_sets/main/Cyclopentadiene.yml | 71 ++++++++- .../reference_sets/main/Cyclopentanamine.yml | 101 +++++++++++- input/reference_sets/main/Cyclopentane.yml | 2 +- .../reference_sets/main/Cyclopentanethiol.yml | 94 +++++++++++ input/reference_sets/main/Cyclopentene.yml | 2 +- .../reference_sets/main/Cycloprop-1-enyl.yml | 46 +++++- .../reference_sets/main/Cycloprop-2-enyl.yml | 4 +- input/reference_sets/main/Cyclopropane.yml | 63 +++++++- .../main/Cyclopropanecarbonitrile.yml | 6 +- .../main/Cyclopropenylidene.yml | 39 +++++ input/reference_sets/main/Diazenyl.yml | 33 +++- input/reference_sets/main/Diazynium.yml | 35 ++++- input/reference_sets/main/Dibromine.yml | 30 +++- input/reference_sets/main/Dibromophosgene.yml | 6 +- input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 38 ++++- input/reference_sets/main/Dichloromethane.yml | 41 ++++- input/reference_sets/main/Dichloromethyl.yml | 34 ++++ .../reference_sets/main/Dichloromethylene.yml | 29 ++++ .../reference_sets/main/Diethyl sulfoxide.yml | 6 +- .../main/Diethylhydroxylamine.yml | 103 +++++++++++- input/reference_sets/main/Difluorine.yml | 28 +++- .../main/Difluorodichloromethane.yml | 47 +++++- .../reference_sets/main/Difluorodioxidane.yml | 40 ++++- .../reference_sets/main/Difluoromethylene.yml | 6 +- .../main/Dihydro-2-(3H)-thiophenone.yml | 74 +++++++++ .../main/Dihydro-3-(2H)-thiophenone.yml | 76 ++++++++- input/reference_sets/main/Dihydrogen.yml | 28 +++- .../reference_sets/main/Dimethoxymethane.yml | 81 +++++++++- .../main/Dimethyl ester sulfurous acid.yml | 78 ++++++++- input/reference_sets/main/Dimethyl ether.yml | 61 +++++++- .../reference_sets/main/Dimethyl sulfate.yml | 85 +++++++++- .../reference_sets/main/Dimethyl sulfide.yml | 59 +++++++ .../main/Dimethyl sulfoxide.yml | 66 +++++++- .../main/Dinitrogen dioxide.yml | 4 +- .../main/Dinitrogen pentoxide.yml | 51 +++++- .../main/Dinitrogen tetraoxide.yml | 46 +++++- .../main/Dinitrogen trioxide.yml | 41 ++++- input/reference_sets/main/Dinitrogen.yml | 28 +++- input/reference_sets/main/Dioxidanide.yml | 29 ++++ input/reference_sets/main/Dioxidanyl.yml | 2 +- input/reference_sets/main/Dioxirane.yml | 2 +- input/reference_sets/main/Dioxygen.yml | 28 +++- input/reference_sets/main/Dioxymethyl.yml | 6 +- .../reference_sets/main/Disulfur monoxide.yml | 2 +- input/reference_sets/main/Disulfur.yml | 34 +++- input/reference_sets/main/Ethane.yml | 2 +- .../reference_sets/main/Ethanedithioamide.yml | 64 ++++++++ input/reference_sets/main/Ethanethiol.yml | 4 +- input/reference_sets/main/Ethanol.yml | 61 +++++++- input/reference_sets/main/Ethenol.yml | 51 +++++- input/reference_sets/main/Ethoxide.yml | 2 +- input/reference_sets/main/Ethoxy.yml | 2 +- .../main/Ethoxyacetonitrile.yml | 2 +- input/reference_sets/main/Ethyl acetate.yml | 86 +++++++++- input/reference_sets/main/Ethyl bromide.yml | 2 +- .../main/Ethyl methyl sulfite.yml | 4 +- .../main/Ethyl propyl sulfide.yml | 104 ++++++++++++ input/reference_sets/main/Ethyl.yml | 53 ++++++- input/reference_sets/main/Ethylbenzene.yml | 106 ++++++++++++- .../reference_sets/main/Ethylcyclobutane.yml | 106 ++++++++++++- input/reference_sets/main/Ethylene glycol.yml | 68 +++++++- input/reference_sets/main/Ethylene.yml | 46 +++++- input/reference_sets/main/Ethylenediamine.yml | 76 ++++++++- input/reference_sets/main/Ethylidene.yml | 52 +++++- input/reference_sets/main/Ethylidyne.yml | 45 +++++- input/reference_sets/main/Ethynol anion.yml | 38 ++++- input/reference_sets/main/Fluorobenzene.yml | 6 +- .../reference_sets/main/Fluorodioxidanyl.yml | 2 +- input/reference_sets/main/Fluoroethane.yml | 56 ++++++- input/reference_sets/main/Fluoroformyl.yml | 33 +++- input/reference_sets/main/Fluoromethylene.yml | 29 ++++ .../reference_sets/main/Fluoromethylidyne.yml | 24 +++ input/reference_sets/main/Fluorooxidanyl.yml | 4 +- input/reference_sets/main/Formaldehyde.yml | 42 ++++- input/reference_sets/main/Formate.yml | 36 ++++- input/reference_sets/main/Formic acid.yml | 2 +- input/reference_sets/main/Formyl chloride.yml | 36 ++++- input/reference_sets/main/Formyl fluoride.yml | 2 +- input/reference_sets/main/Formyl.yml | 29 ++++ input/reference_sets/main/Formyloxidanyl.yml | 36 ++++- input/reference_sets/main/Fulminic acid.yml | 36 ++++- input/reference_sets/main/Fulvene.yml | 80 +++++++++- input/reference_sets/main/Furan.yml | 2 +- input/reference_sets/main/Glyoxal.yml | 48 +++++- input/reference_sets/main/Hydrazine.yml | 46 +++++- .../main/Hydrazinecarbothioamide.yml | 66 +++++++- input/reference_sets/main/Hydrazino.yml | 43 ++++- input/reference_sets/main/Hydrazoic acid.yml | 36 ++++- .../reference_sets/main/Hydrogen bromide.yml | 2 +- .../reference_sets/main/Hydrogen chloride.yml | 26 ++- .../reference_sets/main/Hydrogen fluoride.yml | 24 +++ .../main/Hydrogen isocyanide.yml | 2 +- .../reference_sets/main/Hydrogen peroxide.yml | 42 ++++- .../reference_sets/main/Hydrogen sulfide.yml | 6 +- input/reference_sets/main/Hydroxide.yml | 28 +++- input/reference_sets/main/Hydroxyformyl.yml | 36 ++++- input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 4 +- input/reference_sets/main/Hydroxymethyl.yml | 2 +- .../reference_sets/main/Hydroxymethylene.yml | 34 ++++ .../reference_sets/main/Hydroxymethylium.yml | 41 ++++- .../main/Hydroxyoxomethylium.yml | 2 +- .../reference_sets/main/Hypobromous acid.yml | 31 +++- .../reference_sets/main/Hypoflorous acid.yml | 35 ++++- input/reference_sets/main/Hypofluorite.yml | 2 +- input/reference_sets/main/Imidogen.yml | 2 +- input/reference_sets/main/Iminomethyl.yml | 4 +- input/reference_sets/main/Isobutene.yml | 74 +++++++++ input/reference_sets/main/Isocyanic acid.yml | 4 +- .../reference_sets/main/Isofulminic acid.yml | 2 +- input/reference_sets/main/Isoprene.yml | 81 +++++++++- input/reference_sets/main/Malononitrile.yml | 49 ++++++ .../main/Metadifluorobenzene.yml | 76 ++++++++- input/reference_sets/main/Methanethiol.yml | 46 +++++- input/reference_sets/main/Methanide.yml | 34 ++++ input/reference_sets/main/Methanimine.yml | 43 ++++- input/reference_sets/main/Methoxide.yml | 2 +- input/reference_sets/main/Methoxy.yml | 39 +++++ .../main/Methoxyacetonitrile.yml | 68 +++++++- input/reference_sets/main/Methyl bromide.yml | 2 +- input/reference_sets/main/Methyl fluoride.yml | 41 ++++- input/reference_sets/main/Methyl formate.yml | 56 ++++++- .../main/Methyl hydroperoxide.yml | 49 ++++++ input/reference_sets/main/Methyl nitrate.yml | 60 ++++++- input/reference_sets/main/Methyl nitrite.yml | 8 +- .../main/Methyl propyl ether.yml | 4 +- input/reference_sets/main/Methyl.yml | 36 ++++- input/reference_sets/main/Methylamidogen.yml | 48 +++++- input/reference_sets/main/Methylamine.yml | 2 +- .../main/Methylene fluoride.yml | 2 +- input/reference_sets/main/Methylene.yml | 35 ++++- .../reference_sets/main/Methyleneamidogen.yml | 6 +- input/reference_sets/main/Methylidyne.yml | 26 ++- input/reference_sets/main/Methylium.yml | 34 ++++ input/reference_sets/main/Methylperoxy.yml | 4 +- input/reference_sets/main/Methylthiirane.yml | 68 +++++++- input/reference_sets/main/Nitrate.yml | 34 ++++ input/reference_sets/main/Nitric oxide.yml | 32 +++- input/reference_sets/main/Nitrilomethyl.yml | 24 +++ input/reference_sets/main/Nitrite.yml | 2 +- input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 2 +- input/reference_sets/main/Nitromethane.yml | 2 +- input/reference_sets/main/Nitronium.yml | 2 +- input/reference_sets/main/Nitrooxidanyl.yml | 2 +- .../reference_sets/main/Nitrosyl chloride.yml | 33 +++- input/reference_sets/main/Nitrous acid.yml | 34 ++++ input/reference_sets/main/Nitrous oxide.yml | 2 +- input/reference_sets/main/Nitroxyl.yml | 34 ++++ input/reference_sets/main/Nitryl chloride.yml | 2 +- input/reference_sets/main/Octasulfur.yml | 8 +- .../main/Orthodifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Oxetane.yml | 66 +++++++- input/reference_sets/main/Oxirane.yml | 49 ++++++ input/reference_sets/main/Oxoethenyl.yml | 4 +- input/reference_sets/main/Oxomethylium.yml | 33 +++- input/reference_sets/main/Oxonium.yml | 34 ++++ .../reference_sets/main/Oxygen difluoride.yml | 33 +++- input/reference_sets/main/Ozone.yml | 31 +++- .../main/Peroxyhypochlorous acid.yml | 36 ++++- .../main/Peroxynitrous acid.yml | 2 +- input/reference_sets/main/Phenide.yml | 71 ++++++++- input/reference_sets/main/Phenol.yml | 2 +- input/reference_sets/main/Phenolate.yml | 2 +- input/reference_sets/main/Phenoxy.yml | 2 +- input/reference_sets/main/Phenyl.yml | 71 ++++++++- input/reference_sets/main/Phenylethene.yml | 2 +- input/reference_sets/main/Phenylium.yml | 71 ++++++++- input/reference_sets/main/Phosgene.yml | 36 ++++- input/reference_sets/main/Piperidine.yml | 101 +++++++++++- .../reference_sets/main/Propadienylidene.yml | 41 ++++- input/reference_sets/main/Propanamide.yml | 76 ++++++++- input/reference_sets/main/Propane.yml | 6 +- input/reference_sets/main/Propene.yml | 61 +++++++- input/reference_sets/main/Propionaldehyde.yml | 66 +++++++- input/reference_sets/main/Propyl.yml | 66 +++++++- input/reference_sets/main/Propylene oxide.yml | 70 ++++++++- input/reference_sets/main/Propyne.yml | 53 ++++++- input/reference_sets/main/Pyridine.yml | 2 +- input/reference_sets/main/Pyrrolidine.yml | 86 +++++++++- .../main/S-Ethyl thioacetate.yml | 86 +++++++++- .../main/S-Isopropyl thioacetate.yml | 4 +- input/reference_sets/main/Succinic acid.yml | 2 +- input/reference_sets/main/Succinonitrile.yml | 70 ++++++++- input/reference_sets/main/Sulfanyl.yml | 28 +++- input/reference_sets/main/Sulfur dioxide.yml | 4 +- input/reference_sets/main/Sulfur monoxide.yml | 26 ++- input/reference_sets/main/Sulfur trioxide.yml | 34 ++++ input/reference_sets/main/Sulfuric acid.yml | 4 +- .../main/Tetrafluoroethylene.yml | 2 +- .../main/Tetrafluoromethane.yml | 47 +++++- .../main/Tetrahydro-2-methylthiophene.yml | 98 +++++++++++- .../main/Tetrahydro-2H-pyran.yml | 96 +++++++++++- .../main/Tetrahydro-2H-thiopyran.yml | 98 +++++++++++- .../main/Tetrahydro-3-methylthiophene.yml | 96 +++++++++++- input/reference_sets/main/Tetrahydrofuran.yml | 79 ++++++++++ .../main/Tetrahydrothiophene.yml | 81 +++++++++- .../main/Tetramethylthiourea.yml | 2 +- input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thiirane.yml | 51 +++++- input/reference_sets/main/Thioacetamide.yml | 61 +++++++- input/reference_sets/main/Thiophene.yml | 2 +- input/reference_sets/main/Thiourea.yml | 2 +- input/reference_sets/main/Trichloromethyl.yml | 36 ++++- input/reference_sets/main/Trifluoromethyl.yml | 38 ++++- input/reference_sets/main/Trimethylamine.yml | 4 +- input/reference_sets/main/Trioxidane.yml | 4 +- input/reference_sets/main/Trioxidanyl.yml | 38 ++++- input/reference_sets/main/Vinoxide.yml | 46 +++++- input/reference_sets/main/Vinoxy.yml | 2 +- input/reference_sets/main/Vinyl anion.yml | 43 ++++- input/reference_sets/main/Vinyl bromide.yml | 4 +- input/reference_sets/main/Vinyl chloride.yml | 44 ++++++ input/reference_sets/main/Vinyl ether.yml | 2 +- input/reference_sets/main/Vinyl fluoride.yml | 48 +++++- input/reference_sets/main/Vinyl.yml | 41 ++++- input/reference_sets/main/Vinylidene.yml | 8 +- input/reference_sets/main/Water.yml | 31 +++- .../main/cis-12-Dichloroethene.yml | 46 +++++- input/reference_sets/main/cyclohexene.yml | 94 +++++++++++ .../main/gammaButyrolactone.yml | 2 +- input/reference_sets/main/iso-Butane.yml | 88 ++++++++++- input/reference_sets/main/iso-Butyl.yml | 83 +++++++++- input/reference_sets/main/iso-Pentane.yml | 101 +++++++++++- input/reference_sets/main/iso-Propyl.yml | 6 +- input/reference_sets/main/meta-Xylene.yml | 2 +- input/reference_sets/main/n-Butane.yml | 6 +- input/reference_sets/main/n-Butyl.yml | 79 ++++++++++ input/reference_sets/main/n-Heptane.yml | 131 +++++++++++++++- input/reference_sets/main/n-Hexane.yml | 116 +++++++++++++- input/reference_sets/main/n-Octane.yml | 148 +++++++++++++++++- input/reference_sets/main/n-Pentane.yml | 6 +- .../reference_sets/main/n-Propyl benzene.yml | 119 ++++++++++++++ input/reference_sets/main/o-Benzyne.yml | 70 ++++++++- input/reference_sets/main/sec-Butyl.yml | 4 +- input/reference_sets/main/t-Butyl.yml | 81 +++++++++- input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 378 files changed, 15175 insertions(+), 532 deletions(-) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 09f44bb62b..2dd8fed63b 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.35547833813569 + value: 48.355478338135676 class: ThermoData xyz_dict: coords: @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.53000981324569 + value: 48.53000981324568 class: ThermoData xyz_dict: coords: @@ -277,6 +277,40 @@ calculated_data: - N - N - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.34136725603481 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.175561 + - -0.661995 + - 0.0 + - - 0.590112 + - 0.191577 + - -0.0 + - - -0.590112 + - -0.191577 + - -0.0 + - - -1.175561 + - 0.661995 + - 0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index af98e15af7..6fc5b74431 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -483,6 +483,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.84285904994293 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.190921 + - -0.185533 + - -0.034084 + - - -0.09644 + - 0.468786 + - 0.130626 + - - -1.256874 + - -0.259475 + - -0.097617 + - - 1.387786 + - -0.502339 + - -1.069192 + - - 1.225588 + - -1.074568 + - 0.601625 + - - 1.989259 + - 0.486698 + - 0.28694 + - - -0.120182 + - 1.410704 + - -0.235289 + - - -2.187661 + - 0.292144 + - -0.056494 + - - -1.252071 + - -1.287951 + - 0.244244 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -548,7 +607,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.29331097114427 + value: 34.293310971144265 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 7da1bd0d47..5b56a3dc4f 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -789,7 +789,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.28644434739089 + value: -28.286444347390884 class: ThermoData xyz_dict: coords: @@ -892,6 +892,115 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.4682504230159 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.65238 + - -0.517738 + - -0.040191 + - - 1.314734 + - 0.627173 + - 0.424599 + - - 0.004154 + - 0.142604 + - -0.781348 + - - -1.199552 + - 1.090942 + - -0.613959 + - - -2.086785 + - 0.460263 + - 0.491805 + - - -1.606676 + - -1.010842 + - 0.643539 + - - -0.609528 + - -1.240658 + - -0.50941 + - - 2.926127 + - -0.391005 + - -1.089627 + - - 2.383707 + - -1.557509 + - 0.151336 + - - 3.511525 + - -0.259493 + - 0.580311 + - - 0.447824 + - 0.217381 + - -1.776971 + - - -1.742258 + - 1.119485 + - -1.564012 + - - -0.898716 + - 2.11629 + - -0.389035 + - - -3.142788 + - 0.514522 + - 0.217625 + - - -1.978034 + - 0.999315 + - 1.434916 + - - -2.43278 + - -1.724594 + - 0.612255 + - - -1.101844 + - -1.143938 + - 1.602259 + - - -1.142486 + - -1.557898 + - -1.414544 + - - 0.130096 + - -2.012844 + - -0.288354 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -1007,7 +1116,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.208548253922284 + value: -15.208548253922281 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index 79b687e194..de81309aa7 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.62311099374242 + value: -14.623110993742417 class: ThermoData xyz_dict: coords: @@ -605,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.551847475016448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.850006 + - -0.545846 + - 0.269615 + - - 0.954963 + - 0.430722 + - -0.489898 + - - -0.715816 + - 0.670978 + - 0.221988 + - - -1.487293 + - -0.937267 + - -0.150027 + - - 1.976756 + - -0.232047 + - 1.307892 + - - 2.838929 + - -0.597172 + - -0.197804 + - - 1.435193 + - -1.556651 + - 0.271264 + - - 0.842242 + - 0.135394 + - -1.536986 + - - 1.390994 + - 1.432849 + - -0.48554 + - - -1.478784 + - -1.134585 + - -1.223936 + - - -1.002407 + - -1.754913 + - 0.384515 + - - -2.522785 + - -0.868052 + - 0.185559 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index 76ec4119c8..491ee98b18 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -912,7 +912,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -64.9588580474039 + value: -64.95885804740388 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index cf7bf3b013..224a5dc898 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.617293316915994 + value: 3.617293316915993 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index bc58e19f85..a02865a2e6 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -753,7 +753,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.983737770517095 + value: -34.98373777051708 class: ThermoData xyz_dict: coords: @@ -851,6 +851,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.41128735586003 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.097293 + - -0.576041 + - 0.166205 + - - 1.792824 + - 0.167645 + - 0.46543 + - - 0.876251 + - 0.28222 + - -0.756702 + - - -0.441535 + - 1.019842 + - -0.495601 + - - -1.620889 + - 0.18962 + - 0.63808 + - - -2.228989 + - -1.154608 + - -0.431413 + - - 3.732606 + - -0.636014 + - 1.053875 + - - 3.671609 + - -0.075013 + - -0.619617 + - - 2.90121 + - -1.599183 + - -0.169751 + - - 2.022143 + - 1.174939 + - 0.834853 + - - 1.253957 + - -0.339247 + - 1.271603 + - - 1.405407 + - 0.81914 + - -1.555398 + - - 0.668381 + - -0.7175 + - -1.1555 + - - -0.247654 + - 1.987507 + - -0.023707 + - - -0.968083 + - 1.22115 + - -1.432625 + - - -2.685358 + - -0.753898 + - -1.338846 + - - -1.436843 + - -1.857872 + - -0.691533 + - - -2.991151 + - -1.685107 + - 0.140756 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -961,7 +1065,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.156785474235924 + value: -25.15678547423592 class: ThermoData xyz_dict: coords: @@ -1065,7 +1169,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.222585713969455 + value: -21.22258571396945 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index 222f3afcd2..ed73d5f271 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -728,6 +728,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.309288572178104 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.378568 + - -0.198707 + - 0.096736 + - - 0.758366 + - 0.659155 + - -0.056113 + - - -0.459428 + - -0.260481 + - 0.021932 + - - -1.786642 + - 0.508681 + - -0.035447 + - - -3.010769 + - -0.40903 + - 0.033923 + - - 2.274123 + - -0.940666 + - -1.019523 + - - 0.756906 + - 1.244099 + - -0.978246 + - - 0.758072 + - 1.369057 + - 0.775413 + - - -0.421769 + - -0.982435 + - -0.802568 + - - -0.407773 + - -0.846106 + - 0.945682 + - - -1.825258 + - 1.10039 + - -0.957873 + - - -1.822723 + - 1.228822 + - 0.79075 + - - -3.017352 + - -0.989579 + - 0.961363 + - - -3.021599 + - -1.117638 + - -0.799887 + - - -3.940366 + - 0.164799 + - -0.005796 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -912,7 +1001,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.892702671152428 + value: -18.89270267115242 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index d04a192f17..e2bd07f84b 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.5373363598832557 + value: 1.5373363598832555 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index 867a6139d3..e8c2f7fdcc 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.30108341940728 + value: 43.30108341940726 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 49.11691899578077 + value: 49.11691899578076 class: ThermoData xyz_dict: coords: @@ -523,6 +523,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.4775261486321 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.58196 + - -0.490405 + - -1.0e-06 + - - 0.541991 + - 0.644232 + - -4.7e-05 + - - -0.836727 + - 0.160381 + - 4.0e-06 + - - -1.96368 + - -0.256863 + - 3.6e-05 + - - 1.467471 + - -1.121873 + - 0.883424 + - - 1.467442 + - -1.121971 + - -0.883353 + - - 2.59402 + - -0.078105 + - -4.1e-05 + - - 0.694086 + - 1.284651 + - 0.875936 + - - 0.694057 + - 1.284554 + - -0.876107 + - - -2.961725 + - -0.620151 + - 6.9e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index 7e101fcefb..032bf3dc18 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -502,7 +502,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.29370390984541 + value: -13.293703909845407 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 97851c9452..477d4e5da2 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -573,7 +573,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.442664295774717 + value: 15.442664295774714 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 20752b3fa5..01fcca293e 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -769,6 +769,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.844406736519292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.253926 + - 0.031437 + - 0.034543 + - - 0.757711 + - 0.074397 + - 0.000127 + - - -0.023599 + - 1.156479 + - 0.022434 + - - -1.491923 + - 0.820215 + - -0.083582 + - - -1.516239 + - -0.711976 + - 0.156912 + - - -0.071163 + - -1.190436 + - -0.124956 + - - 2.654333 + - -0.454541 + - -0.863253 + - - 2.685726 + - 1.032482 + - 0.099379 + - - 2.612661 + - -0.551588 + - 0.890843 + - - 0.343138 + - 2.176752 + - 0.068197 + - - -1.878446 + - 1.0817 + - -1.078232 + - - -2.109998 + - 1.36415 + - 0.638193 + - - -2.260737 + - -1.225329 + - -0.455124 + - - -1.764817 + - -0.908984 + - 1.203276 + - - 0.033254 + - -1.609506 + - -1.135593 + - - 0.254049 + - -1.975188 + - 0.567019 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 48e704fdcd..5dc3d1451e 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.29303473495887 + value: 62.29303473495886 class: ThermoData xyz_dict: coords: @@ -70,7 +70,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.044969405454815 + value: 62.0449694054548 class: ThermoData xyz_dict: coords: @@ -124,7 +124,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.021748346744346 + value: 61.02174834674433 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index e50dae6350..f68ff46428 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.5074855606684 + value: -24.507485560668393 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.74095657867596 + value: -25.740956578675952 class: ThermoData xyz_dict: coords: @@ -851,6 +851,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.172629997781414 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.726592 + - -0.149452 + - -0.009665 + - - 2.373338 + - 0.565263 + - 0.040173 + - - 1.179951 + - -0.395237 + - -0.027165 + - - -0.177268 + - 0.319227 + - 0.02721 + - - -1.355969 + - -0.650266 + - -0.04995 + - - -3.010439 + - 0.140544 + - 0.098991 + - - 4.555151 + - 0.562091 + - 0.039983 + - - 3.837111 + - -0.846368 + - 0.826922 + - - 3.837236 + - -0.723794 + - -0.934731 + - - 2.306928 + - 1.28067 + - -0.788251 + - - 2.306391 + - 1.158342 + - 0.959944 + - - 1.246718 + - -1.111931 + - 0.801498 + - - 1.245515 + - -0.987986 + - -0.948644 + - - -0.24481 + - 1.036839 + - -0.799011 + - - -0.255011 + - 0.903962 + - 0.949553 + - - -1.32751 + - -1.357592 + - 0.783252 + - - -1.329369 + - -1.236767 + - -0.970679 + - - -2.934957 + - 0.883985 + - -1.018617 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 40e0ae38c1..fff58ae736 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -851,6 +851,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.54263813283582 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.948151 + - -0.515149 + - -0.101886 + - - 1.787906 + - 0.409711 + - 0.276849 + - - 0.432612 + - -0.077692 + - -0.246062 + - - -0.731269 + - 0.846955 + - 0.125744 + - - -2.0894 + - 0.330013 + - -0.325892 + - - -2.352466 + - -0.893114 + - 0.363018 + - - 3.899577 + - -0.146438 + - 0.291408 + - - 3.048406 + - -0.59939 + - -1.188659 + - - 2.792709 + - -1.523663 + - 0.293654 + - - 1.738552 + - 0.504149 + - 1.368384 + - - 1.985403 + - 1.418727 + - -0.106325 + - - 0.480211 + - -0.175046 + - -1.339124 + - - 0.224101 + - -1.078741 + - 0.143764 + - - -0.576265 + - 1.840242 + - -0.313235 + - - -0.763284 + - 0.98332 + - 1.212978 + - - -2.083652 + - 0.172045 + - -1.415116 + - - -2.863357 + - 1.07712 + - -0.099086 + - - -3.181096 + - -1.251722 + - 0.033743 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index 77558a3087..2837ccb029 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -605,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.486753627029085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.420991 + - -0.075536 + - -0.007035 + - - 1.005463 + - 0.508021 + - 0.070191 + - - -0.072968 + - -0.564764 + - -0.079439 + - - -1.797507 + - 0.052491 + - 0.086879 + - - 3.173762 + - 0.710004 + - 0.097096 + - - 2.592716 + - -0.807231 + - 0.788274 + - - 2.594965 + - -0.577388 + - -0.963742 + - - 0.874774 + - 1.262001 + - -0.713753 + - - 0.86246 + - 1.026625 + - 1.022731 + - - 0.016823 + - -1.312318 + - 0.713482 + - - 0.021619 + - -1.092713 + - -1.030844 + - - -1.785475 + - 0.85668 + - -0.990459 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index 1d41af83e0..1844909efe 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.03388890662319 + value: -58.033888906623176 class: ThermoData xyz_dict: coords: @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.79286690363843 + value: -59.79286690363842 class: ThermoData xyz_dict: coords: @@ -605,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.93289425452104 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.539968 + - -0.520667 + - -0.128878 + - - 0.634277 + - 0.642586 + - 0.283197 + - - -0.771245 + - 0.544876 + - -0.292873 + - - -1.385847 + - -0.632748 + - 0.230788 + - - 1.68452 + - -0.541771 + - -1.214098 + - - 2.525516 + - -0.438692 + - 0.336826 + - - 1.097645 + - -1.472727 + - 0.169131 + - - 1.070871 + - 1.595435 + - -0.037372 + - - 0.55224 + - 0.683676 + - 1.374662 + - - -0.71923 + - 0.503524 + - -1.391692 + - - -1.347369 + - 1.439735 + - -0.017027 + - - -2.24789 + - -0.731566 + - -0.182305 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index 518532a7b7..b0c4b0c834 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 65.89051711698951 + value: 65.8905171169895 class: ThermoData xyz_dict: coords: @@ -70,7 +70,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 65.60032326085663 + value: 65.6003232608566 class: ThermoData xyz_dict: coords: @@ -286,7 +286,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 69.9857786078007 + value: 69.98577860780068 class: ThermoData xyz_dict: coords: @@ -442,6 +442,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.35163848983383 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.190916 + - -0.152982 + - -0.0 + - - -0.216035 + - 0.389172 + - -0.0 + - - -1.314726 + - -0.319629 + - 1.0e-06 + - - 1.739407 + - 0.196822 + - 0.880698 + - - 1.739405 + - 0.196817 + - -0.880701 + - - 1.193557 + - -1.243602 + - 3.0e-06 + - - -0.302682 + - 1.483096 + - -3.0e-06 + - - -2.38076 + - -0.148484 + - 1.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index fb54b4e105..162e307f83 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -360,6 +360,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 121.10690087071606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.12482 + - -0.033873 + - -0.000151 + - - -0.317897 + - 0.14687 + - -0.001739 + - - -1.548175 + - -0.067893 + - 0.001424 + - - 1.579433 + - 0.418462 + - 0.885892 + - - 1.365255 + - -1.103041 + - 0.013331 + - - 1.578605 + - 0.395829 + - -0.897803 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index e3e65fc4c7..ac7a16a6e5 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -339,7 +339,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.629233197557003 + value: -27.629233197556996 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 563d702941..bd68350d23 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -118.961417956049 + value: -118.96141795604899 class: ThermoData xyz_dict: coords: @@ -285,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -116.1085841980062 + value: -116.10858419800617 class: ThermoData xyz_dict: coords: @@ -441,6 +441,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -123.91668614872599 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.369796 + - 1.0e-06 + - 0.089144 + - - 0.066361 + - 5.0e-06 + - -0.359088 + - - 0.714581 + - -1.104644 + - 0.135966 + - - 0.714635 + - 1.104535 + - 0.136161 + - - -1.405131 + - -0.000123 + - 1.17995 + - - -1.879748 + - -0.888955 + - -0.286172 + - - -1.879688 + - 0.889078 + - -0.285968 + - - 0.201141 + - 9.7e-05 + - -1.444081 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -555,7 +609,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -121.20168798507554 + value: -121.20168798507551 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index 62597d4dbe..60d35f2038 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -359,6 +359,50 @@ calculated_data: - F - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -88.68665105147183 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 1.381322 + - - -0.0 + - 0.0 + - 0.063831 + - - 1.082632 + - 0.0 + - -0.699243 + - - -1.082632 + - -0.0 + - -0.699243 + - - 0.936153 + - -0.0 + - 1.917227 + - - -0.936153 + - -0.0 + - 1.917227 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index c7b30285db..3737165478 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.74668937722912 + value: -90.74668937722909 class: ThermoData xyz_dict: coords: @@ -769,6 +769,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -96.04579062477897 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.540689 + - 1.811875 + - 0.009161 + - - 0.009912 + - 0.409395 + - 0.248349 + - - -1.319168 + - 0.38831 + - -0.169392 + - - -1.998316 + - -0.83045 + - 0.104208 + - - 0.733346 + - -0.561969 + - -0.501751 + - - 1.891832 + - -1.061349 + - 0.137663 + - - -0.032834 + - 2.538237 + - 0.588272 + - - 0.446889 + - 2.047866 + - -1.052216 + - - 1.591481 + - 1.884715 + - 0.297987 + - - 0.075844 + - 0.133535 + - 1.318578 + - - -3.029303 + - -0.691856 + - -0.220161 + - - -1.988147 + - -1.053999 + - 1.18053 + - - -1.55088 + - -1.666042 + - -0.440045 + - - 2.291718 + - -1.849134 + - -0.501236 + - - 2.664701 + - -0.291583 + - 0.265354 + - - 1.658888 + - -1.487827 + - 1.124134 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 9eb7f9683f..907e5867ac 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.515933743060685 + value: -34.51593374306068 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index 92e52df370..ff04e18556 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.02578381232964 + value: 42.025783812329635 class: ThermoData xyz_dict: coords: @@ -523,6 +523,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.13716808663943 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.939379 + - -0.212251 + - -0.000194 + - - 0.694125 + - 0.174373 + - 9.2e-05 + - - -0.552564 + - 0.557572 + - 0.000374 + - - -1.743875 + - -0.368612 + - 2.0e-06 + - - 2.481555 + - -0.379054 + - -0.926535 + - - 2.481691 + - -0.379984 + - 0.9259 + - - -0.760094 + - 1.626828 + - 0.000925 + - - -1.432781 + - -1.414042 + - -0.000587 + - - -2.370485 + - -0.195386 + - 0.881128 + - - -2.370663 + - -0.194446 + - -0.880812 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index 69a8b523a5..503d033108 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -545,7 +545,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.766437138873341 + value: -7.766437138873339 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index 5e6a32dc98..a8bcc7f4bd 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.09240406339958 + value: -32.09240406339957 class: ThermoData xyz_dict: coords: @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.917048182528855 + value: -28.91704818252885 class: ThermoData xyz_dict: coords: @@ -285,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.86398626540827 + value: -28.86398626540826 class: ThermoData xyz_dict: coords: @@ -441,6 +441,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.19048594218735 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.486949 + - -0.580159 + - 5.1e-05 + - - -2.183441 + - 0.065286 + - 5.3e-05 + - - 0.486949 + - 0.580159 + - 5.1e-05 + - - 2.183441 + - -0.065286 + - 5.3e-05 + - - -0.381642 + - -1.195246 + - 0.890642 + - - -0.381643 + - -1.195245 + - -0.890541 + - - 0.381643 + - 1.195245 + - -0.890541 + - - 0.381642 + - 1.195246 + - 0.890642 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index c5eb689b16..9eddc33f11 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.7085942054539608 + value: 0.7085942054539606 class: ThermoData xyz_dict: coords: @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.7707801108291314 + value: 0.7707801108291312 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.08937691117505 + value: 9.089376911175046 class: ThermoData xyz_dict: coords: @@ -277,6 +277,40 @@ calculated_data: - C - C - F + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.1215633804553615 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 5.0e-06 + - 1.87871 + - - -0.0 + - 4.0e-06 + - 0.592363 + - - -0.0 + - -2.0e-06 + - -0.592363 + - - 0.0 + - -8.0e-06 + - -1.87871 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index 30b565b9cc..be9b0c9d53 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -501,7 +501,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -110.08583885886323 + value: -110.0858388588632 class: ThermoData xyz_dict: coords: @@ -555,7 +555,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.22195655000564 + value: -108.22195655000561 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index 0a21044911..56ea03da2c 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -305,7 +305,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -80.70314994441046 + value: -80.70314994441043 class: ThermoData xyz_dict: coords: @@ -769,6 +769,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -86.13310545348257 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.983052 + - -0.119284 + - 0.000271 + - - 1.720934 + - 0.514504 + - 0.000202 + - - 0.643911 + - -0.40203 + - 0.000285 + - - -0.643927 + - 0.40201 + - 0.00023 + - - -1.720951 + - -0.514524 + - 0.000268 + - - -2.983069 + - 0.119264 + - 0.000258 + - - 3.120577 + - -0.747497 + - -0.891792 + - - 3.120554 + - -0.747349 + - 0.892442 + - - 3.73943 + - 0.666167 + - 0.000216 + - - 0.674708 + - -1.049411 + - 0.889099 + - - 0.674689 + - -1.049552 + - -0.888428 + - - -0.674704 + - 1.049413 + - -0.888569 + - - -0.674726 + - 1.049509 + - 0.888958 + - - -3.739446 + - -0.666187 + - 0.000296 + - - -3.120573 + - 0.747437 + - 0.892353 + - - -3.120592 + - 0.747369 + - -0.891882 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index 5041a9c27f..9927bd6a4e 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.768435765496372 + value: -2.768435765496371 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index 0d66dcc5a6..4acddb3da8 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -359,6 +359,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.571463540478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.235606 + - 0.014069 + - -3.0e-06 + - - 0.115272 + - 0.008307 + - -1.4e-05 + - - 1.384605 + - -0.142917 + - -3.5e-05 + - - -1.813168 + - 0.022494 + - -0.92422 + - - -1.813116 + - 0.022383 + - 0.924256 + - - 2.041805 + - 0.735057 + - 1.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 115c85a20e..7e6e87fcf0 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -687,6 +687,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.972662623669887 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.346947 + - -2.1e-05 + - 5.0e-06 + - - 1.707509 + - -1.2e-05 + - 3.0e-06 + - - 0.734449 + - 1.463942 + - 1.0e-06 + - - -0.851004 + - 0.701581 + - -2.0e-06 + - - -2.056662 + - 1.405253 + - -3.0e-06 + - - -3.254018 + - 0.698755 + - -5.0e-06 + - - -3.254026 + - -0.698721 + - -5.0e-06 + - - -2.056678 + - -1.405233 + - -4.0e-06 + - - -0.851012 + - -0.701575 + - -2.0e-06 + - - 0.734433 + - -1.463954 + - -0.0 + - - -2.056725 + - 2.488708 + - -3.0e-06 + - - -4.192659 + - 1.239687 + - -6.0e-06 + - - -4.192673 + - -1.239642 + - -7.0e-06 + - - -2.056753 + - -2.488688 + - -4.0e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index 8a2ff944a8..3d5c0343ad 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -209,7 +209,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.338211314920436 + value: 28.33821131492043 class: ThermoData xyz_dict: coords: @@ -523,6 +523,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.22016168793997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.844578 + - -0.114217 + - -0.0 + - - 0.609662 + - 0.397886 + - 0.0 + - - -0.609663 + - -0.397898 + - 0.0 + - - -1.844579 + - 0.114204 + - 0.0 + - - 2.723635 + - 0.518888 + - -0.0 + - - 2.012669 + - -1.186698 + - -0.0 + - - 0.479974 + - 1.478393 + - 0.0 + - - -0.479975 + - -1.478406 + - 0.0 + - - -2.723637 + - -0.518901 + - -0.0 + - - -2.012671 + - 1.186685 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index 879afb22c8..720a2e9fa2 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 123.06596412943478 + value: 123.06596412943475 class: ThermoData xyz_dict: coords: @@ -277,7 +277,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 123.03359748735318 + value: 123.03359748735316 class: ThermoData xyz_dict: coords: @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 101.54377315342593 + value: 101.5437731534259 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index 7e9a5a3379..760c47a365 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.39276053728153 + value: 28.39276053728152 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.06762365050017 + value: 40.06762365050015 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index ef7b578955..5ed75f7250 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -573,7 +573,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.986608632328327 + value: -23.98660863232832 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index 5170b86332..587caf152e 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.12465433339833 + value: 58.12465433339832 class: ThermoData xyz_dict: coords: @@ -482,6 +482,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.89436179060063 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.230593 + - 0.606598 + - -0.0 + - - 0.084754 + - 1.290208 + - 0.0 + - - -1.140674 + - 0.76232 + - 0.0 + - - -1.159776 + - -0.571811 + - -0.0 + - - -0.089898 + - -1.369123 + - -0.0 + - - 1.075041 + - -0.718592 + - -0.0 + - - 0.155924 + - 2.374196 + - 0.0 + - - -2.134124 + - -1.052168 + - 0.0 + - - 1.978214 + - -1.322228 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index c25942bfc6..cf0f02fcb3 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -389,7 +389,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -97.12025196045668 + value: -97.12025196045666 class: ThermoData xyz_dict: coords: @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -119.37799860398698 + value: -119.37799860398695 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -117.21302920448966 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.250106 + - -1.323689 + - 0.257606 + - - -1.010592 + - -0.869104 + - -0.183686 + - - -1.27116 + - 0.445363 + - 0.257904 + - - -0.247299 + - 1.309732 + - -0.184023 + - - 1.021501 + - 0.878317 + - 0.257259 + - - 1.25804 + - -0.440741 + - -0.184228 + - - -1.765216 + - -1.518114 + - 0.253319 + - - -1.05215 + - -0.90464 + - -1.28696 + - - -0.257701 + - 1.363142 + - -1.28731 + - - -0.431888 + - 2.287896 + - 0.252748 + - - 1.309264 + - -0.458878 + - -1.287527 + - - 2.197553 + - -0.769796 + - 0.252447 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index faa07c98e3..fca0005f74 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -769,6 +769,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.967661070104995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.691898 + - 0.346728 + - 0.298818 + - - -1.317973 + - 0.155183 + - -0.914615 + - - -0.371789 + - -1.023648 + - -0.667281 + - - 0.371472 + - -1.018804 + - 0.67436 + - - 1.31766 + - 0.161778 + - 0.913172 + - - 2.691591 + - 0.344523 + - -0.30161 + - - -3.310175 + - -0.815074 + - 0.023342 + - - -1.751175 + - 0.090895 + - -1.913511 + - - -0.787955 + - 1.109159 + - -0.865274 + - - 0.358498 + - -1.034181 + - -1.484101 + - - -0.939759 + - -1.956773 + - -0.746842 + - - 0.939442 + - -1.951331 + - 0.760658 + - - -0.358819 + - -1.023438 + - 1.491231 + - - 0.787653 + - 1.115378 + - 0.856924 + - - 1.750856 + - 0.104714 + - 1.912509 + - - 3.309956 + - -0.815183 + - -0.017616 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index cd01aaf5a6..a3b6dd96ee 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.18599772065508 + value: -58.18599772065507 class: ThermoData xyz_dict: coords: @@ -605,13 +605,87 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.55991031231159 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.720424 + - 2.0e-06 + - -0.0 + - - 1.368389 + - 1.0e-06 + - 0.0 + - - 0.696419 + - 1.213519 + - -0.0 + - - -0.69642 + - 1.213518 + - -0.0 + - - -1.368389 + - -1.0e-06 + - 0.0 + - - -2.720424 + - -2.0e-06 + - 0.0 + - - -0.696419 + - -1.213519 + - 0.0 + - - 0.69642 + - -1.213518 + - 0.0 + - - 1.260086 + - 2.137685 + - -0.0 + - - -1.26009 + - 2.137683 + - 0.0 + - - -1.260086 + - -2.137685 + - 0.0 + - - 1.26009 + - -2.137683 + - -0.0 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -69.03060535531294 + value: -69.03060535531293 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index bedd3fd23d..1be832f4ca 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -693,7 +693,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -73.18418332857078 + value: -73.18418332857077 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index 4f2639eb60..9ae9610e3e 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.889379638652876 + value: 21.889379638652873 class: ThermoData xyz_dict: coords: @@ -769,6 +769,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.273151932050915 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.87105 + - -0.597404 + - -0.012301 + - - 1.933132 + - 0.336089 + - 0.117622 + - - 0.573051 + - 0.294485 + - -0.51909 + - - -0.57305 + - 0.294404 + - 0.519141 + - - -1.93313 + - 0.336118 + - -0.117563 + - - -2.871054 + - -0.597391 + - 0.012208 + - - 2.710577 + - -1.4833 + - -0.619849 + - - 3.833827 + - -0.510413 + - 0.478755 + - - 2.13883 + - 1.206949 + - 0.739538 + - - 0.45138 + - 1.169179 + - -1.171963 + - - 0.484998 + - -0.58987 + - -1.157669 + - - -0.485001 + - -0.590055 + - 1.157577 + - - -0.451374 + - 1.168991 + - 1.172156 + - - -2.138824 + - 1.20708 + - -0.739339 + - - -3.833831 + - -0.510315 + - -0.478833 + - - -2.710586 + - -1.483385 + - 0.619614 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index 5c8d43df55..fb432e77ed 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -441,6 +441,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.807407221448074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.44255 + - -1.105565 + - 0.0 + - - -1.118155 + - 0.030192 + - -0.0 + - - -0.356391 + - 1.161398 + - -0.0 + - - 0.871853 + - 0.684012 + - 0.0 + - - 0.839045 + - -0.666373 + - -0.0 + - - -2.196874 + - 0.045977 + - -0.0 + - - 1.785621 + - 1.258117 + - 0.0 + - - 1.597925 + - -1.329512 + - -0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index d4d6406b5a..076c5005b3 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.20954507454979 + value: 36.20954507454977 class: ThermoData xyz_dict: coords: @@ -429,7 +429,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.231088507635146 + value: 24.23108850763514 class: ThermoData xyz_dict: coords: @@ -482,6 +482,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.80361567315343 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.99952 + - 0.518909 + - 0.0 + - - -0.104093 + - 1.228278 + - -0.0 + - - -1.12923 + - 0.309171 + - -0.0 + - - -0.634355 + - -0.968383 + - 0.0 + - - 0.736939 + - -0.821825 + - -0.0 + - - 2.00516 + - 0.911045 + - 0.0 + - - -2.16214 + - 0.620402 + - -0.0 + - - -1.109432 + - -1.93488 + - 0.0 + - - 1.41451 + - -1.566933 + - -0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 44954c8f7d..2b0014dd81 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -482,6 +482,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.66234799908292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.005891 + - 0.411447 + - 0.0 + - - -0.082823 + - 1.205037 + - -0.0 + - - -1.104814 + - 0.355149 + - 0.0 + - - -0.67336 + - -0.990364 + - -0.0 + - - 0.70332 + - -0.912211 + - -0.0 + - - 1.918558 + - 0.83604 + - 0.0 + - - -2.114593 + - 0.737194 + - 0.0 + - - -1.276028 + - -1.883428 + - -0.0 + - - 1.467287 + - -1.672987 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index a43149ca5e..be504686c7 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -728,6 +728,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.669987460816937 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.962046 + - -1.511954 + - 0.282967 + - - -0.724553 + - -0.141455 + - -0.352098 + - - -1.916951 + - 0.796365 + - -0.147264 + - - 0.768337 + - 0.711329 + - 0.324143 + - - 2.107335 + - -0.356152 + - -0.296734 + - - -0.115548 + - -2.185561 + - 0.133611 + - - -1.131775 + - -1.414249 + - 1.358387 + - - -1.843059 + - -1.986884 + - -0.162713 + - - -0.547675 + - -0.259919 + - -1.426146 + - - -2.08885 + - 0.984245 + - 0.916709 + - - -1.759627 + - 1.756937 + - -0.642076 + - - -2.824364 + - 0.343348 + - -0.557284 + - - 3.042749 + - 0.130094 + - -0.016799 + - - 2.082294 + - -1.348563 + - 0.154946 + - - 2.068378 + - -0.438917 + - -1.384751 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index a8eefb5d66..7d8a33ffa8 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -193,7 +193,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.741245164514254 + value: -56.74124516451424 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index 87f204d85d..5179d5c53b 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -556,7 +556,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.630349399469878 + value: -13.630349399469877 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 22daa5e03e..486375135a 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.893173797475555 + value: 44.89317379747554 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index c6e15d6014..df3fb9f1f8 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 129.62818985584568 + value: 129.62818985584565 class: ThermoData xyz_dict: coords: @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 114.66128713327797 + value: 114.66128713327794 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index cf40dbc5c1..48eefc01c2 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.92997450903745 + value: -39.929974509037436 class: ThermoData xyz_dict: coords: @@ -687,6 +687,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.74501196443078 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.348421 + - 1.453994 + - -0.007215 + - - 0.275234 + - 0.439737 + - 0.355822 + - - 0.890652 + - -1.246036 + - -0.073587 + - - -1.064483 + - 0.695975 + - -0.328463 + - - -2.206143 + - -0.216801 + - 0.121226 + - - 1.519963 + - 1.470267 + - -1.085952 + - - 2.292614 + - 1.225363 + - 0.488726 + - - 1.027002 + - 2.452597 + - 0.306484 + - - 0.143749 + - 0.391895 + - 1.438143 + - - -0.924612 + - 0.62613 + - -1.41214 + - - -1.327114 + - 1.74008 + - -0.114761 + - - -2.374399 + - -0.13745 + - 1.199676 + - - -3.137141 + - 0.056364 + - -0.381484 + - - -1.991656 + - -1.261845 + - -0.109528 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 169ef6d596..e738b50725 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -311,7 +311,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.066184095070064 + value: -58.06618409507005 class: ThermoData xyz_dict: coords: @@ -482,6 +482,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.0437791532478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.441213 + - -0.272295 + - -0.070022 + - - 0.096525 + - 0.907659 + - 0.286894 + - - -1.207256 + - 0.442531 + - -0.337343 + - - -1.691165 + - -0.7597 + - 0.225938 + - - 0.419703 + - 1.86827 + - -0.112326 + - - 0.020913 + - 0.951919 + - 1.371742 + - - -1.965517 + - 1.205119 + - -0.133666 + - - -1.088911 + - 0.366689 + - -1.426403 + - - -1.038213 + - -1.445828 + - 0.046325 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index bd3ac23f70..98351f5027 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -502,7 +502,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.441596308527276 + value: -5.4415963085272745 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index 5f1dad6ffd..b26658bd41 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -728,6 +728,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.73151753935551 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.65379 + - -1.471469 + - -0.131395 + - - -0.421456 + - -0.022355 + - 0.303919 + - - 0.695279 + - 0.560654 + - -0.372104 + - - 1.960241 + - 0.14791 + - 0.102436 + - - -1.61724 + - 0.870661 + - -0.00178 + - - -0.83965 + - -1.513086 + - -1.208203 + - - 0.207474 + - -2.10544 + - 0.09218 + - - -1.518829 + - -1.895157 + - 0.386632 + - - -0.223634 + - -0.000845 + - 1.387903 + - - 2.067328 + - 0.337535 + - 1.180849 + - - 2.707078 + - 0.73582 + - -0.432748 + - - 2.157621 + - -0.916062 + - -0.084557 + - - -2.515992 + - 0.506417 + - 0.502599 + - - -1.805964 + - 0.888329 + - -1.078598 + - - -1.419785 + - 1.893065 + - 0.326291 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -912,7 +1001,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.97596673637475 + value: -55.975966736374744 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index b904b29b4b..4999637c02 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -545,7 +545,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.8008042947692 + value: -18.800804294769197 class: ThermoData xyz_dict: coords: @@ -851,6 +851,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.75102631591067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.034254 + - -1.341041 + - 0.091421 + - - 1.445713 + - -0.072613 + - -0.535317 + - - 0.548774 + - 0.76015 + - 0.398231 + - - 0.134202 + - 2.078677 + - -0.266421 + - - -0.664696 + - -0.012601 + - 0.948138 + - - -1.9068 + - -0.600194 + - -0.283394 + - - 1.262646 + - -2.069953 + - 0.355818 + - - 2.595076 + - -1.109729 + - 1.002689 + - - 2.720643 + - -1.834773 + - -0.601477 + - - 0.880701 + - -0.330076 + - -1.438494 + - - 2.266659 + - 0.570398 + - -0.871114 + - - 1.147929 + - 1.007821 + - 1.287482 + - - -0.449637 + - 2.702107 + - 0.41754 + - - -0.4756 + - 1.895118 + - -1.154691 + - - 1.013783 + - 2.651851 + - -0.571847 + - - -1.245274 + - 0.638452 + - 1.60615 + - - -0.354595 + - -0.869239 + - 1.546801 + - - -1.191434 + - -1.622455 + - -0.780969 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 3a90ff4783..29331771b7 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -305,7 +305,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.295847632313592 + value: -22.295847632313585 class: ThermoData xyz_dict: coords: @@ -769,6 +769,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.720403928165027 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.73213 + - -0.789862 + - 0.008014 + - - -0.463766 + - 0.001907 + - -0.335305 + - - -0.58974 + - 1.464885 + - 0.105787 + - - 0.779049 + - -0.683273 + - 0.275308 + - - 2.090547 + - -0.122577 + - -0.055161 + - - -1.659902 + - -1.827059 + - -0.332939 + - - -2.617246 + - -0.346411 + - -0.456712 + - - -1.900654 + - -0.80684 + - 1.090439 + - - -0.338357 + - -0.013757 + - -1.427761 + - - -1.451281 + - 1.947854 + - -0.363691 + - - -0.720867 + - 1.534305 + - 1.191723 + - - 0.296591 + - 2.046036 + - -0.163523 + - - 0.783417 + - -1.735674 + - -0.029924 + - - 0.683645 + - -0.684234 + - 1.368253 + - - 2.17786 + - 0.825273 + - 0.295774 + - - 2.212362 + - -0.075478 + - -1.062695 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -963,7 +1057,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.549426549332946 + value: -23.54942654933294 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index 4efe1c54ba..d301ae6398 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.79495383040084 + value: -20.794953830400832 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index 3f2ecb3b2a..248f619382 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -645,7 +645,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -70.69147858616529 + value: -70.69147858616526 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index b3d795c3a2..969f6deb93 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -851,13 +851,117 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.868602766472137 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.473641 + - -1.532984 + - -0.196633 + - - -0.43407 + - -0.011517 + - 0.022686 + - - -0.487528 + - 0.227772 + - 1.475196 + - - -1.660026 + - 0.64244 + - -0.623392 + - - 0.853323 + - 0.583658 + - -0.607146 + - - 2.059073 + - 0.059354 + - 0.050034 + - - -1.394566 + - -1.94402 + - 0.221075 + - - 0.362595 + - -2.020924 + - 0.312034 + - - -0.426423 + - -1.785008 + - -1.261044 + - - 0.431662 + - 0.002344 + - 1.852455 + - - -0.620632 + - 1.222214 + - 1.646393 + - - -1.646268 + - 1.728596 + - -0.479827 + - - -2.574987 + - 0.254372 + - -0.170206 + - - -1.695058 + - 0.447402 + - -1.698855 + - - 0.841939 + - 0.417855 + - -1.696608 + - - 0.833014 + - 1.667023 + - -0.448758 + - - 2.317401 + - -0.841111 + - -0.339278 + - - 2.846726 + - 0.678495 + - -0.10373 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.868857689024622 + value: -21.868857689024615 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index 3bc9b0d392..e4a9bf34ea 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.789219887060224 + value: -26.789219887060217 class: ThermoData xyz_dict: coords: @@ -857,7 +857,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.438758682908936 + value: -27.43875868290893 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index cffaeca7fd..69af346c92 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.47930348309858 + value: -28.479303483098573 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.925488149900936 + value: -21.92548814990093 class: ThermoData xyz_dict: coords: @@ -961,7 +961,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.785021908852503 + value: -30.785021908852496 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index 5b652324da..6e1b58697f 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -681,7 +681,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.778656334155755 + value: -30.778656334155748 class: ThermoData xyz_dict: coords: @@ -769,6 +769,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.38035585880528 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.260829 + - -0.808079 + - 0.336867 + - - 3.9e-05 + - -0.005482 + - -0.015739 + - - 0.00121 + - 0.188548 + - -1.480654 + - - 0.003847 + - 1.331815 + - 0.754086 + - - 1.255669 + - -0.81581 + - 0.33786 + - - -1.274038 + - -1.751714 + - -0.212655 + - - -2.164332 + - -0.249054 + - 0.071059 + - - -1.30496 + - -1.022922 + - 1.408007 + - - -0.810369 + - 0.737182 + - -1.754466 + - - 0.81637 + - 0.732165 + - -1.753834 + - - -0.879229 + - 1.926351 + - 0.498714 + - - 0.890769 + - 1.920899 + - 0.499408 + - - 0.002949 + - 1.178428 + - 1.838251 + - - 1.263525 + - -1.759495 + - -0.21168 + - - 2.162798 + - -0.262333 + - 0.072794 + - - 1.297619 + - -1.030949 + - 1.409027 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -963,7 +1057,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.58921298423202 + value: -27.589212984232013 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index 240105c5ac..bd912ac481 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -200,7 +200,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.534921384836586 + value: -25.53492138483658 class: ThermoData xyz_dict: coords: @@ -728,6 +728,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.766256973859285 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.839974 + - 0.726935 + - 1.261609 + - - 0.348949 + - 0.006026 + - 0.000114 + - - -1.520083 + - -0.076187 + - 0.000218 + - - 0.840027 + - 0.722641 + - -1.263803 + - - 0.81568 + - -1.45713 + - 0.002609 + - - 0.497001 + - 1.76458 + - 1.285742 + - - 0.480121 + - 0.230006 + - 2.164405 + - - 1.935724 + - 0.73617 + - 1.284868 + - - -1.73806 + - 1.250619 + - -0.002081 + - - 0.480228 + - 0.222633 + - -2.164919 + - - 0.497037 + - 1.760193 + - -1.291489 + - - 1.935778 + - 0.731818 + - -1.287038 + - - 0.459865 + - -1.986923 + - 0.88965 + - - 1.909372 + - -1.492707 + - 0.002701 + - - 0.459918 + - -1.989922 + - -0.882654 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -823,7 +912,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.38096201350185 + value: -26.380962013501843 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index 1befa79328..e262ceafde 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 73.64906891869451 + value: 73.6490689186945 class: ThermoData xyz_dict: coords: @@ -523,6 +523,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.44368917980412 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.005409 + - 0.037776 + - 0.000138 + - - 0.552328 + - 0.017113 + - -5.4e-05 + - - -0.194157 + - 1.114803 + - 0.001079 + - - -1.415283 + - 0.595919 + - 0.000362 + - - -1.409986 + - -0.755169 + - -0.001138 + - - -0.150543 + - -1.110838 + - -0.001388 + - - 2.36371 + - 0.552109 + - 0.891854 + - - 2.363916 + - 0.554106 + - -0.890341 + - - 2.342044 + - -0.996195 + - -0.000982 + - - -2.311777 + - 1.193143 + - 0.000922 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index ce5d6e7a5b..d21d3907da 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -728,6 +728,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.22888580128206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.375479 + - -1.172024 + - 0.362639 + - - 0.610836 + - 0.158286 + - 0.440276 + - - 1.333851 + - 1.268833 + - -0.337116 + - - -0.794073 + - -0.032843 + - -0.142643 + - - -1.828986 + - 0.195745 + - 0.718675 + - - -0.97363 + - -0.367132 + - -1.299647 + - - 0.885501 + - -1.950505 + - 0.953976 + - - 1.421688 + - -1.513417 + - -0.67346 + - - 2.395299 + - -1.051352 + - 0.737652 + - - 0.530171 + - 0.458423 + - 1.491997 + - - 0.814412 + - 2.226524 + - -0.243305 + - - 1.378407 + - 1.010966 + - -1.397161 + - - 2.353619 + - 1.39715 + - 0.035491 + - - -1.684579 + - 0.471627 + - 1.67411 + - - -2.770562 + - 0.08153 + - 0.37723 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index dbd555deb3..c8d3ec52b0 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.694313580926856 + value: 22.694313580926853 class: ThermoData xyz_dict: coords: @@ -531,13 +531,87 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.224103523060888 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.275801 + - 0.105506 + - -3.5e-05 + - - 0.78055 + - 0.21797 + - -8.0e-06 + - - -0.23765 + - -1.195256 + - -9.1e-05 + - - -1.680404 + - -0.239533 + - -5.8e-05 + - - -1.39025 + - 1.093014 + - 1.8e-05 + - - 0.012892 + - 1.350426 + - 4.8e-05 + - - 2.720135 + - 1.102957 + - 0.000282 + - - 2.645869 + - -0.42472 + - -0.882665 + - - 2.645863 + - -0.42528 + - 0.882258 + - - -2.646079 + - -0.720707 + - -8.8e-05 + - - -2.146267 + - 1.867374 + - 5.6e-05 + - - 0.441512 + - 2.34511 + - 0.00011 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.83135913966549 + value: 25.831359139665484 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index 6b4bb29036..77b2a0fbd1 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.710142316236727 + value: -16.710142316236723 class: ThermoData xyz_dict: coords: @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.46693490788284 + value: -18.466934907882834 class: ThermoData xyz_dict: coords: @@ -537,7 +537,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.876045027462208 + value: -26.876045027462204 class: ThermoData xyz_dict: coords: @@ -605,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.56512952121649 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.090648 + - 1.272536 + - -0.11278 + - - 0.405821 + - -2.0e-05 + - 0.387429 + - - 1.090595 + - -1.272627 + - -0.112722 + - - -1.409546 + - 9.0e-06 + - 0.018745 + - - 0.600934 + - 2.166307 + - 0.276543 + - - 1.068755 + - 1.323311 + - -1.205624 + - - 2.1401 + - 1.287124 + - 0.200793 + - - 0.411762 + - 5.0e-06 + - 1.482009 + - - 0.600844 + - -2.166359 + - 0.276642 + - - 1.0687 + - -1.323451 + - -1.205564 + - - 2.140046 + - -1.287243 + - 0.200852 + - - -1.294636 + - -2.1e-05 + - -1.321807 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index 2caac7f9d8..a494ff5b19 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.64078005814645 + value: -58.64078005814643 class: ThermoData xyz_dict: coords: @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.32525744621881 + value: -56.32525744621879 class: ThermoData xyz_dict: coords: @@ -605,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.22346127453926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.189412 + - -0.797438 + - 0.102817 + - - 0.001445 + - 0.040349 + - -0.362155 + - - -0.063582 + - 1.366672 + - 0.17561 + - - 1.33692 + - -0.534324 + - 0.087772 + - - -1.206751 + - -0.853621 + - 1.194701 + - - -2.133737 + - -0.353601 + - -0.229982 + - - -1.141867 + - -1.813646 + - -0.299635 + - - -0.008143 + - 0.091313 + - -1.461941 + - - -0.900606 + - 1.755635 + - -0.095964 + - - 1.489163 + - -1.536557 + - -0.320824 + - - 1.372563 + - -0.59152 + - 1.179189 + - - 2.154582 + - 0.107413 + - -0.246614 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index a41730ac0c..d110123904 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 91.44022940724395 + value: 91.44022940724393 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index 10ecc8d3ee..4fd56a0382 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -851,6 +851,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.36450746291308 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.816737 + - -1.53074 + - 0.227282 + - - -0.798065 + - -0.008007 + - 0.012853 + - - -0.872915 + - 0.713036 + - 1.368897 + - - -2.011566 + - 0.397286 + - -0.849114 + - - 0.466255 + - 0.423069 + - -0.768242 + - - 2.108107 + - 0.098104 + - 0.001836 + - - -1.750597 + - -1.838223 + - 0.706389 + - - 0.005896 + - -1.853157 + - 0.87018 + - - -0.738656 + - -2.067228 + - -0.724223 + - - -0.893174 + - 1.799641 + - 1.236732 + - - -1.781277 + - 0.425515 + - 1.906212 + - - -0.013796 + - 0.465671 + - 1.996016 + - - -2.027205 + - 1.476439 + - -1.030558 + - - -2.946128 + - 0.130285 + - -0.347438 + - - -1.997725 + - -0.107552 + - -1.820094 + - - 0.457732 + - 1.507445 + - -0.907215 + - - 0.469619 + - -0.025846 + - -1.763687 + - - 2.160202 + - -1.221192 + - -0.243902 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index 29929cd968..0d53cac8c3 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.1447490238936 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.896956 + - -0.559107 + - 0.000384 + - - 0.694753 + - 0.348259 + - 0.000388 + - - 0.75301 + - 1.55608 + - 0.000391 + - - -0.694705 + - -0.348212 + - 0.000381 + - - -0.752962 + - -1.556033 + - 0.000377 + - - -1.896908 + - 0.559155 + - 0.000382 + - - 1.872125 + - -1.215476 + - -0.873653 + - - 2.805897 + - 0.040203 + - 0.000395 + - - 1.872116 + - -1.215497 + - 0.874405 + - - -2.805849 + - -0.040154 + - 0.000387 + - - -1.872069 + - 1.215539 + - 0.874408 + - - -1.872075 + - 1.21553 + - -0.873651 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 65e1048b9f..d3b9a16e2d 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.570552644231416 + value: 30.57055264423141 class: ThermoData xyz_dict: coords: @@ -501,7 +501,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.7802577701244635 + value: 6.780257770124462 class: ThermoData xyz_dict: coords: @@ -564,6 +564,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.440207438673714 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.056323 + - -1.26623 + - 0.215696 + - - -1.377369 + - -0.577304 + - -0.172725 + - - -1.173137 + - 0.90345 + - 0.049402 + - - 0.101819 + - 1.288452 + - 0.085844 + - - 1.287767 + - -0.021632 + - -0.053504 + - - 0.157958 + - -2.154497 + - -0.376798 + - - -0.049384 + - -1.531088 + - 1.274757 + - - -2.207772 + - -0.981355 + - 0.413799 + - - -1.614542 + - -0.76016 + - -1.230184 + - - -2.003639 + - 1.597394 + - 0.09785 + - - 0.467392 + - 2.303165 + - 0.1687 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index 591154bb0f..23f673137b 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -825,7 +825,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.74753363122176 + value: -45.74753363122175 class: ThermoData xyz_dict: coords: @@ -933,6 +933,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.060717778387456 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.989474 + - -1.209221 + - 0.848879 + - - -0.707282 + - -0.321828 + - -0.373492 + - - -1.81743 + - 0.726199 + - -0.543628 + - - 0.707293 + - 0.321822 + - -0.373484 + - - 1.817444 + - -0.726208 + - -0.543583 + - - 0.989464 + - 1.209236 + - 0.848876 + - - -1.957635 + - -1.707104 + - 0.742289 + - - -0.233987 + - -1.988435 + - 0.976645 + - - -1.025985 + - -0.62211 + - 1.771393 + - - -0.740415 + - -0.969534 + - -1.260011 + - - -1.891247 + - 1.383056 + - 0.328353 + - - -2.79103 + - 0.243484 + - -0.669675 + - - -1.641043 + - 1.354639 + - -1.421936 + - - 0.740442 + - 0.969513 + - -1.260014 + - - 1.891243 + - -1.383052 + - 0.328409 + - - 2.791047 + - -0.243496 + - -0.669616 + - - 1.641075 + - -1.354661 + - -1.421885 + - - 1.025963 + - 0.62214 + - 1.7714 + - - 0.233971 + - 1.988449 + - 0.976618 + - - 1.957624 + - 1.707121 + - 0.742293 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index c796cc849f..616818faa0 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.041237804358605 + value: 22.041237804358598 class: ThermoData xyz_dict: coords: @@ -501,7 +501,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.364899466742009 + value: 7.364899466742008 class: ThermoData xyz_dict: coords: @@ -639,7 +639,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.978902667558 + value: 20.978902667557996 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 8df8bd8051..c149f4cf21 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.237432895813377 + value: -19.23743289581337 class: ThermoData xyz_dict: coords: @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.716272703211887 + value: -6.716272703211885 class: ThermoData xyz_dict: coords: @@ -519,7 +519,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.484596291595291 + value: -6.484596291595289 class: ThermoData xyz_dict: coords: @@ -816,7 +816,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.188605792878718 + value: -17.188605792878715 class: ThermoData xyz_dict: coords: @@ -1014,7 +1014,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.950593803917595 + value: -11.950593803917592 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index 9b4b4ab578..4d4c2fdd51 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -649,7 +649,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.281357405665755 + value: -15.281357405665752 class: ThermoData xyz_dict: coords: @@ -851,6 +851,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.727037533433304 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.464947 + - -1.437371 + - -0.3655 + - - -1.168109 + - -0.069769 + - 0.266293 + - - -2.472044 + - 0.682061 + - 0.567788 + - - -0.248795 + - 0.798759 + - -0.611235 + - - 1.142235 + - 0.23508 + - -0.914257 + - - 2.27472 + - 0.081841 + - 0.531447 + - - -2.129787 + - -2.024668 + - 0.274086 + - - -0.559233 + - -2.029367 + - -0.522942 + - - -1.958561 + - -1.319789 + - -1.3366 + - - -0.657768 + - -0.237745 + - 1.222742 + - - -3.120775 + - 0.09836 + - 1.226986 + - - -3.029983 + - 0.884033 + - -0.353173 + - - -2.274646 + - 1.640922 + - 1.055444 + - - -0.750041 + - 0.97405 + - -1.573975 + - - -0.129636 + - 1.778971 + - -0.138182 + - - 1.095063 + - -0.729607 + - -1.420877 + - - 1.676965 + - 0.915207 + - -1.581 + - - 1.656869 + - -0.946229 + - 1.136079 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index 96f3554f33..21c3de46a6 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.290074660545184 + value: -27.290074660545176 class: ThermoData xyz_dict: coords: @@ -649,7 +649,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.591459222443742 + value: -16.59145922244374 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index 6dfc850c32..e408704174 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -493,7 +493,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.885864026818496 + value: -51.88586402681848 class: ThermoData xyz_dict: coords: @@ -775,7 +775,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.43692669033514 + value: -59.436926690335135 class: ThermoData xyz_dict: coords: @@ -963,7 +963,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.40146317176527 + value: -56.40146317176526 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index 334541442d..f71926af33 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.798253394164382 + value: -8.798253394164378 class: ThermoData xyz_dict: coords: @@ -753,7 +753,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.28712509120543 + value: -18.28712509120542 class: ThermoData xyz_dict: coords: @@ -851,6 +851,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.492327231128474 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.595008 + - -0.021013 + - 5.1e-05 + - - 1.268698 + - 0.738976 + - 2.0e-06 + - - 0.0 + - -0.090925 + - 1.4e-05 + - - -1.268697 + - 0.738976 + - -1.4e-05 + - - -2.595007 + - -0.021012 + - -3.0e-05 + - - 0.0 + - -1.424362 + - 4.8e-05 + - - 2.692763 + - -0.657033 + - -0.883725 + - - 3.434452 + - 0.678948 + - 4.1e-05 + - - 2.692732 + - -0.656971 + - 0.883875 + - - 1.235636 + - 1.40863 + - 0.870259 + - - 1.235663 + - 1.408563 + - -0.870308 + - - -1.235634 + - 1.408591 + - -0.870302 + - - -1.235663 + - 1.408604 + - 0.870266 + - - -2.692729 + - -0.657013 + - -0.883823 + - - -2.692765 + - -0.656989 + - 0.883776 + - - -3.434451 + - 0.67895 + - -5.6e-05 + - - 0.919002 + - -1.997285 + - 7.0e-05 + - - -0.919002 + - -1.997285 + - 5.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 1822d80ef2..438dcf7e42 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.332551075603678 + value: 15.332551075603675 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.736828146675535 + value: 14.736828146675531 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index c07a9b395c..c56ae0916f 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.284732916144699 + value: 3.2847329161446983 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index 3effd2769f..8281b0e557 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -687,6 +687,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.236686219408455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.490731 + - -1.239599 + - 0.29758 + - - -0.887409 + - -1.015172 + - -0.317608 + - - -1.438127 + - 0.351106 + - 0.118949 + - - -0.340454 + - 1.382564 + - 0.060923 + - - 0.943626 + - 1.043356 + - -0.073246 + - - 1.429929 + - -0.230528 + - -0.104032 + - - 0.423578 + - -1.229746 + - 1.393455 + - - 0.930671 + - -2.186771 + - -0.015742 + - - -0.792806 + - -1.046248 + - -1.407672 + - - -1.556532 + - -1.829145 + - -0.023654 + - - -2.267189 + - 0.646883 + - -0.533122 + - - -1.859583 + - 0.287372 + - 1.130808 + - - -0.592661 + - 2.435835 + - 0.089952 + - - 1.743725 + - 1.76619 + - -0.181547 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index f43ae0826d..fb6c2094a1 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -401,7 +401,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.45856062948773 + value: -30.458560629487724 class: ThermoData xyz_dict: coords: @@ -523,13 +523,77 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.22016436201521 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.225257 + - -0.188557 + - 0.0 + - - 1.057191 + - -0.006804 + - 0.0 + - - 0.055722 + - 1.150682 + - -0.0 + - - 0.043953 + - -0.969011 + - -0.0 + - - -0.953312 + - 0.029221 + - -0.0 + - - -2.258837 + - -0.155802 + - 0.0 + - - 0.090642 + - 1.775177 + - -0.893723 + - - 0.090642 + - 1.775177 + - 0.893723 + - - -2.928486 + - 0.693105 + - 0.0 + - - -2.678991 + - -1.152741 + - -0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.010547603227295 + value: -42.01054760322728 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index e84dd244c5..667d8f7197 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.40669663793486 + value: 29.406696637934854 class: ThermoData xyz_dict: coords: @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.0174256509507 + value: 28.017425650950695 class: ThermoData xyz_dict: coords: @@ -564,6 +564,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.36336056851146 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.437793 + - -0.166113 + - -7.5e-05 + - - 0.944513 + - -0.037619 + - -1.2e-05 + - - 0.044856 + - -1.066839 + - 0.000279 + - - -1.570228 + - -0.455402 + - 0.00024 + - - -0.916196 + - 1.15559 + - -0.000168 + - - 0.379083 + - 1.221121 + - -0.000262 + - - 2.747583 + - -1.212352 + - 0.000142 + - - 2.863236 + - 0.323532 + - 0.880291 + - - 2.863127 + - 0.323135 + - -0.880715 + - - 0.238067 + - -2.127962 + - 0.000508 + - - -1.570416 + - 2.017129 + - -0.000323 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -639,7 +708,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.39983186267062 + value: 27.399831862670613 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 4d6ffa6acd..11c34f6e0f 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 75.68174612198963 + value: 75.6817461219896 class: ThermoData xyz_dict: coords: @@ -482,6 +482,65 @@ calculated_data: - N - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.911243534562345 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.231517 + - -0.141748 + - 0.0 + - - 2.081464 + - -0.042678 + - -0.0 + - - 0.656914 + - 0.044203 + - -0.0 + - - -0.176695 + - -1.046479 + - 0.0 + - - -1.809283 + - -0.523172 + - 0.0 + - - -1.249984 + - 1.128304 + - 0.0 + - - 0.03656 + - 1.274296 + - -0.0 + - - 0.091206 + - -2.090817 + - 0.0 + - - -1.954234 + - 1.948975 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index dcfe10bdb0..7b67f39ec0 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -494,7 +494,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.93626953320916 + value: -18.936269533209156 class: ThermoData xyz_dict: coords: @@ -646,6 +646,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.14515056259343 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.157144 + - 0.008079 + - -0.003188 + - - 0.670336 + - 0.10905 + - -0.001153 + - - -0.015593 + - 1.175518 + - 0.030791 + - - -1.430939 + - 0.771448 + - 0.017132 + - - -1.400481 + - -0.778123 + - -0.028961 + - - 0.015246 + - -1.091969 + - -0.038212 + - - 2.496861 + - -0.515104 + - -0.900772 + - - 2.591094 + - 1.00513 + - 0.028187 + - - 2.495566 + - -0.570038 + - 0.860539 + - - -1.932937 + - 1.155189 + - 0.909597 + - - -1.930742 + - 1.207633 + - -0.852189 + - - -1.847317 + - -1.199682 + - -0.931244 + - - -1.847335 + - -1.252423 + - 0.846756 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -731,7 +810,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.553644198740137 + value: -30.55364419874013 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index 52242fa07e..998b026627 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.791874631195466 + value: 21.79187463119546 class: ThermoData xyz_dict: coords: @@ -564,6 +564,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7120605300858724 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.102901 + - 0.014351 + - 0.000125 + - - 0.618412 + - 0.108016 + - 0.0002 + - - -0.258975 + - 1.149077 + - -0.000855 + - - -1.531799 + - 0.516487 + - 4.0e-06 + - - -1.440236 + - -0.787381 + - 0.001445 + - - -0.065961 + - -1.053619 + - 0.001572 + - - 2.456912 + - -0.526141 + - -0.881897 + - - 2.457125 + - -0.524174 + - 0.883263 + - - 2.544263 + - 1.011098 + - -0.00104 + - - -0.035582 + - 2.202473 + - -0.002056 + - - -2.513591 + - 0.968484 + - -0.00038 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index bc53baa808..ac59bf93ae 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.37945293356904 + value: -42.37945293356903 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index b10df74021..87ece3e7f0 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -311,7 +311,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.7700932932526336 + value: 1.7700932932526332 class: ThermoData xyz_dict: coords: @@ -429,7 +429,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.624020760056339 + value: -7.624020760056338 class: ThermoData xyz_dict: coords: @@ -482,6 +482,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.793145946847892 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.834439 + - -0.092752 + - 6.0e-06 + - - 0.414747 + - 0.375244 + - 7.5e-05 + - - -0.534666 + - -0.469017 + - -9.1e-05 + - - -1.787717 + - 0.168935 + - 1.2e-05 + - - 2.365935 + - 0.282457 + - 0.880759 + - - 2.366013 + - 0.282942 + - -0.880492 + - - 1.874203 + - -1.182384 + - -0.000287 + - - 0.197671 + - 1.44588 + - 0.000268 + - - -2.398556 + - -0.574363 + - -0.000145 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index 2eac86f56c..8c43ded678 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -285,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -95.9608441098299 + value: -95.96084410982988 class: ThermoData xyz_dict: coords: @@ -441,13 +441,67 @@ calculated_data: - H - O - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -104.99826770451057 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.391003 + - -0.123021 + - 0.000497 + - - -0.093299 + - 0.130054 + - -0.002388 + - - -0.630555 + - 1.206491 + - -0.013281 + - - 1.921177 + - 0.826361 + - -0.008632 + - - 1.667008 + - -0.6992 + - 0.886416 + - - 1.667478 + - -0.71636 + - -0.873878 + - - -0.792036 + - -1.033733 + - 0.009064 + - - -1.729428 + - -0.789303 + - 0.006381 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -101.16388883618644 + value: -101.16388883618642 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index b68cd38ff3..a86a5438c8 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -194,7 +194,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.563597405172969 + value: -6.563597405172967 class: ThermoData xyz_dict: coords: @@ -483,6 +483,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.66618048065403 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.356257 + - -0.359442 + - -3.7e-05 + - - -0.086998 + - 0.120133 + - -0.000741 + - - -0.363906 + - 1.32128 + - -0.002589 + - - -1.134105 + - -0.867547 + - 0.000834 + - - 2.021166 + - 0.502958 + - -0.001399 + - - 1.560454 + - -0.976536 + - -0.880324 + - - 1.560507 + - -0.973793 + - 0.882154 + - - -2.161881 + - -0.527007 + - 0.000349 + - - -0.926845 + - -1.93147 + - 0.002474 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index 39a8ad20e3..83ab42ad42 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.61933331533816 + value: -55.619333315338146 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.11792610335338 + value: -56.117926103353376 class: ThermoData xyz_dict: coords: @@ -400,6 +400,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.00022772553954 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.318991 + - -0.994009 + - -0.000136 + - - 0.481729 + - 0.250359 + - 0.000527 + - - 0.831321 + - 1.375323 + - 0.003021 + - - -1.31831 + - -0.153695 + - -0.003251 + - - 1.083425 + - -1.592524 + - -0.882045 + - - 2.37236 + - -0.71524 + - 0.002159 + - - 1.080379 + - -1.595517 + - 0.878913 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 8a3ab22439..b9b9c411e3 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -360,6 +360,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.904278247553184 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.16447 + - -0.098395 + - -4.0e-06 + - - -0.2525 + - 0.434961 + - -1.6e-05 + - - -1.263551 + - -0.173552 + - 2.2e-05 + - - 1.683037 + - 0.289431 + - -0.879584 + - - 1.175047 + - -1.192966 + - 0.000116 + - - 1.683112 + - 0.28963 + - 0.879442 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index cde73613fb..6463b42834 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.805166248664165 + value: 55.80516624866415 class: ThermoData xyz_dict: coords: @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.12889697745061 + value: 60.128896977450594 class: ThermoData xyz_dict: coords: @@ -277,6 +277,40 @@ calculated_data: - C - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.93044530840653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.0e-06 + - 0.59907 + - - 0.0 + - 1.0e-06 + - -0.59907 + - - -0.0 + - -6.0e-06 + - 1.661919 + - - -0.0 + - 6.0e-06 + - -1.661919 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index f615feeb88..f4b6e749b4 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -465,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.649594547526377 + value: -30.64959454752637 class: ThermoData xyz_dict: coords: @@ -1035,6 +1035,150 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.049558343360836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -1.453556 + - 1.027778 + - - 0.0 + - -7.9e-05 + - 1.544938 + - - 1.25867 + - 0.726744 + - 1.027703 + - - 1.261478 + - 0.728358 + - -0.51507 + - - 1.258732 + - -0.726719 + - -1.027681 + - - 0.0 + - -1.456753 + - -0.515016 + - - -1.258732 + - -0.726719 + - -1.027681 + - - -1.261478 + - 0.728358 + - -0.51507 + - - -1.25867 + - 0.726744 + - 1.027703 + - - -0.0 + - 1.453506 + - -1.027815 + - - -0.880632 + - -1.986802 + - 1.404861 + - - 0.880632 + - -1.986802 + - 1.404861 + - - -0.0 + - -9.3e-05 + - 2.640486 + - - 2.160861 + - 0.230805 + - 1.404765 + - - 1.280087 + - 1.756001 + - 1.40484 + - - 2.156011 + - 1.24478 + - -0.88022 + - - 1.280363 + - -0.739169 + - -2.123787 + - - 2.160864 + - -1.24749 + - -0.685621 + - - 0.0 + - -2.489593 + - -0.880318 + - - -1.280363 + - -0.739169 + - -2.123787 + - - -2.160864 + - -1.24749 + - -0.685621 + - - -2.156011 + - 1.24478 + - -0.88022 + - - -2.160861 + - 0.230805 + - 1.404765 + - - -1.280087 + - 1.756001 + - 1.40484 + - - -0.0 + - 1.478396 + - -2.123915 + - - -0.0 + - 2.495157 + - -0.685722 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -1185,7 +1329,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.101860259843193 + value: -31.101860259843185 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index e7971fa56e..72f8fa049a 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -259,7 +259,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.930712767757065 + value: 52.93071276775705 class: ThermoData xyz_dict: coords: @@ -400,13 +400,62 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.39947509105319 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 2.0e-06 + - 1.302446 + - - 2.4e-05 + - -1.0e-06 + - -0.0 + - - -5.0e-06 + - -4.0e-06 + - -1.302446 + - - 0.92721 + - 7.0e-06 + - 1.866959 + - - -0.92723 + - -3.0e-06 + - 1.866927 + - - -6.0e-06 + - -0.927225 + - -1.866941 + - - -4.0e-06 + - 0.927215 + - -1.866945 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.22569949348305 + value: 48.225699493483035 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index 3617ae353b..12b46521e1 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -442,6 +442,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.86831481264624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.227457 + - -0.0 + - 0.197233 + - - -0.0 + - 0.0 + - -0.44004 + - - -1.227457 + - 0.0 + - 0.197233 + - - 1.296079 + - -0.0 + - 1.279695 + - - 2.154654 + - -0.0 + - -0.361303 + - - 0.0 + - 0.0 + - -1.528294 + - - -2.154654 + - 0.0 + - -0.361303 + - - -1.296079 + - -0.0 + - 1.279695 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index 2329bcfc92..48cd2dcc17 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -237,6 +237,35 @@ calculated_data: - N - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.82394540123987 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.149311 + - - -0.801991 + - -0.0 + - -0.498487 + - - 0.801991 + - -0.0 + - -0.498487 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index 60ba6a5f8b..02a030c1af 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -278,7 +278,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.17765634524349 + value: 32.17765634524348 class: ThermoData xyz_dict: coords: @@ -322,7 +322,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.456654314231635 + value: 36.45665431423163 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index f6a2f51949..c0a680e5fe 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -359,6 +359,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 179.57060536851586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.674891 + - - -0.0 + - -0.0 + - -0.600108 + - - 0.942923 + - -0.0 + - 1.213643 + - - -0.942923 + - -0.0 + - 1.213643 + - - -0.866716 + - -0.0 + - -1.138037 + - - 0.866716 + - -0.0 + - -1.138037 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -453,7 +497,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 176.38959257144643 + value: 176.38959257144637 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 6924354ce3..0fb9f71271 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -317,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.37640779034281 + value: -11.376407790342807 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index 40019946db..66a34c2220 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.31637736997425 + value: 27.316377369974244 class: ThermoData xyz_dict: coords: @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.84523989131153 + value: 22.84523989131152 class: ThermoData xyz_dict: coords: @@ -687,6 +687,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.516762448524513 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.333087 + - -1.1e-05 + - 0.07369 + - - -0.938194 + - -1.1e-05 + - 0.006039 + - - -0.220129 + - -1.205825 + - 0.003522 + - - 1.170243 + - -1.200164 + - -0.003266 + - - 1.879065 + - -6.0e-06 + - -0.006876 + - - 1.170238 + - 1.20015 + - -0.003284 + - - -0.220133 + - 1.205806 + - 0.003506 + - - -2.778912 + - 0.836056 + - -0.274519 + - - -2.778908 + - -0.836099 + - -0.274473 + - - -0.759559 + - -2.147974 + - 0.011623 + - - 1.70334 + - -2.144842 + - -0.00678 + - - 2.962399 + - -4.0e-06 + - -0.012893 + - - 1.703333 + - 2.14483 + - -0.006811 + - - -0.759567 + - 2.147953 + - 0.011596 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 7c530164a9..974a83ef2f 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.315438535439355 + value: -14.315438535439354 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index eeab35f874..d99adb150c 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.987336901265277 + value: 29.98733690126527 class: ThermoData xyz_dict: coords: @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.83576875003841 + value: 44.8357687500384 class: ThermoData xyz_dict: coords: @@ -155,7 +155,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.89492854350278 + value: 44.894928543502765 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index fa255f5723..35a4225cb4 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.6079680692267269 + value: -1.6079680692267264 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.060921060847939 + value: 14.060921060847935 class: ThermoData xyz_dict: coords: @@ -687,6 +687,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.542453159095512 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.212711 + - 0.244991 + - -0.0 + - - 1.326789 + - 1.325959 + - -0.0 + - - -0.042586 + - 1.100508 + - 0.0 + - - -0.534729 + - -0.210974 + - 0.0 + - - 0.355604 + - -1.288822 + - 0.0 + - - 1.728875 + - -1.062042 + - -0.0 + - - -1.994871 + - -0.461384 + - 0.0 + - - -2.843675 + - 0.399782 + - -0.0 + - - 3.282135 + - 0.424167 + - -0.0 + - - 1.710724 + - 2.339711 + - -0.0 + - - -0.752596 + - 1.919103 + - 0.0 + - - -0.032015 + - -2.30305 + - 0.0 + - - 2.419437 + - -1.897425 + - -0.0 + - - -2.276433 + - -1.537217 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index 17aa43b102..b4a5c04aea 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.862242477922294 + value: 37.86224247792228 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index 34e8589b16..0e596054ff 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -646,13 +646,92 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.171952668639326 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.292302 + - -0.083593 + - 1.0e-06 + - - 0.509719 + - 0.000705 + - 4.8e-05 + - - -0.192702 + - 1.209269 + - 3.0e-06 + - - -1.584954 + - 1.205155 + - -1.2e-05 + - - -2.290021 + - 0.003884 + - -2.0e-05 + - - -1.588088 + - -1.199936 + - 7.0e-06 + - - -0.19683 + - -1.206577 + - 5.8e-05 + - - 2.516354 + - 1.239622 + - 0.000847 + - - 0.342044 + - 2.152161 + - -3.2e-05 + - - -2.118103 + - 2.149359 + - -3.1e-05 + - - -3.373557 + - 0.005629 + - -4.2e-05 + - - -2.123851 + - -2.142552 + - 1.1e-05 + - - 0.339968 + - -2.148692 + - 0.000124 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.02706269117048 + value: 34.02706269117047 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index 607c0548a4..602f4dce8d 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -99,6 +99,30 @@ calculated_data: symbols: - Br - Cl + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.80797996757385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.724282 + - - 0.0 + - 0.0 + - -1.463214 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index 433c390c10..4ba5e38db0 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.620254529098872 + value: -15.620254529098869 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index 25574ca995..21af3b9cff 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -162,6 +162,45 @@ calculated_data: - F - Br - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -106.27915223350773 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.938673 + - -0.374238 + - -0.0 + - - 1.506972 + - 0.162636 + - -1.089886 + - - 1.506972 + - 0.162636 + - 1.089886 + - - -0.984281 + - 0.022584 + - 0.0 + - - 1.059718 + - -1.454964 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index 7c0e03ba15..bd348a421c 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -246,7 +246,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.020781086696444 + value: -4.020781086696443 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index b141b0dbb1..80d34ab124 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -152.22914766602594 + value: -152.22914766602588 class: ThermoData xyz_dict: coords: @@ -162,6 +162,45 @@ calculated_data: - F - F - Br + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -161.6070609067574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.814299 + - -0.000183 + - 5.6e-05 + - - -1.270378 + - -0.507687 + - -1.141568 + - - -1.269952 + - -0.73547 + - 1.010307 + - - -1.271012 + - 1.241978 + - 0.131635 + - - 1.136093 + - 0.000736 + - -0.000233 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -246,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -157.64297331243915 + value: -157.6429733124391 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index 810f692398..1eaabf6285 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -62.086894067293166 + value: -62.08689406729315 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.90167507659772 + value: -55.901675076597705 class: ThermoData xyz_dict: coords: @@ -728,6 +728,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.03389761739629 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.071592 + - 0.238667 + - 0.824962 + - - -1.512501 + - -0.14593 + - -0.547643 + - - -0.144114 + - -0.830058 + - -0.478429 + - - 0.979672 + - 0.12104 + - -0.062953 + - - 2.079965 + - -0.487533 + - 0.473665 + - - 0.916427 + - 1.32703 + - -0.212545 + - - -1.414088 + - 0.952116 + - 1.326825 + - - -3.055749 + - 0.705013 + - 0.729796 + - - -2.182148 + - -0.639126 + - 1.47062 + - - -1.414671 + - 0.750105 + - -1.165453 + - - -2.212287 + - -0.815923 + - -1.057869 + - - -0.174973 + - -1.691081 + - 0.199645 + - - 0.126644 + - -1.223345 + - -1.46614 + - - 2.15759 + - -1.48701 + - 0.550548 + - - 2.883752 + - 0.082357 + - 0.684879 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index 5e0fe63d0b..3583b1f741 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -155,7 +155,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -89.31614346432438 + value: -89.31614346432436 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index a37ef61b95..f5bba4ab4c 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -153,7 +153,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.041381050584086 + value: -18.041381050584082 class: ThermoData xyz_dict: coords: @@ -195,13 +195,37 @@ calculated_data: symbols: - C - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.110252032834936 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.643784 + - - 0.0 + - 0.0 + - -0.483174 + isotopes: + - 12 + - 16 + symbols: + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.3578712959235 + value: -24.35787129592349 class: ThermoData xyz_dict: coords: @@ -225,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.198485364516397 + value: -25.198485364516394 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 2371744e30..c4eaf5fef9 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -149.304279609511 + value: -149.30427960951096 class: ThermoData xyz_dict: coords: @@ -359,6 +359,50 @@ calculated_data: - O - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -147.40747779255634 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.088544 + - -0.0 + - 0.679498 + - - 0.0 + - 0.0 + - -0.102447 + - - -0.0 + - -0.0 + - -1.305312 + - - -1.088544 + - -0.0 + - 0.679498 + - - 1.848371 + - -0.0 + - 0.083488 + - - -1.848371 + - -0.0 + - 0.083488 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index 52d660c8ec..e9cedd404a 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -155,7 +155,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.916652837054375 + value: -29.916652837054368 class: ThermoData xyz_dict: coords: @@ -184,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.872658105708858 + value: -28.87265810570885 class: ThermoData xyz_dict: coords: @@ -213,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.52607931046059 + value: -45.526079310460574 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 7a11cd4bad..4c0404a478 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.2510811985137 + value: -14.251081198513699 class: ThermoData xyz_dict: coords: @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.916707326078585 + value: -13.916707326078582 class: ThermoData xyz_dict: coords: @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.514390394008945 + value: -14.514390394008942 class: ThermoData xyz_dict: coords: @@ -249,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.271270764651849 + value: -14.271270764651845 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index e31a0f573c..e4c5301531 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.937563894717616 + value: 24.93756389471761 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index b0a46f37b4..5c1c15d230 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -236,6 +236,35 @@ calculated_data: - Cl - O - Cl + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.37799635223661 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.44356 + - 0.0 + - 0.187428 + - - 0.0 + - -0.0 + - -0.779834 + - - -1.44356 + - 0.0 + - 0.187428 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index aa6fb0f645..60ea01fa04 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.87159431702165 + value: 30.871594317021643 class: ThermoData xyz_dict: coords: @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.08422159306583 + value: 28.084221593065823 class: ThermoData xyz_dict: coords: @@ -605,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.5406904936363002 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.274108 + - -0.003853 + - 7.4e-05 + - - 1.577696 + - 1.20293 + - 3.6e-05 + - - 0.184538 + - 1.214125 + - -3.9e-05 + - - -0.49839 + - 0.00216 + - -7.6e-05 + - - 0.179274 + - -1.212755 + - -4.0e-05 + - - 1.572468 + - -1.207604 + - 3.6e-05 + - - -2.256806 + - 0.005971 + - -0.000171 + - - 3.357711 + - -0.006203 + - 0.000132 + - - 2.116481 + - 2.143517 + - 6.6e-05 + - - -0.366006 + - 2.145932 + - -6.9e-05 + - - -0.375306 + - -2.142166 + - -7.0e-05 + - - 2.107169 + - -2.150519 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -685,7 +759,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.609918671874958 + value: 14.609918671874954 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index 1d9de5c26c..a728c6f990 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.852451409182688 + value: 30.852451409182684 class: ThermoData xyz_dict: coords: @@ -179,6 +179,35 @@ calculated_data: - Cl - O - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.071490439454266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.27284 + - -0.052972 + - 0.0 + - - -0.990653 + - 0.512125 + - 0.0 + - - -1.770647 + - -0.391526 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 93d0e890cb..88a8b22ebd 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.552901519662107 + value: -26.5529015196621 class: ThermoData xyz_dict: coords: @@ -393,7 +393,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.438194582736443 + value: -28.438194582736436 class: ThermoData xyz_dict: coords: @@ -441,6 +441,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.23165217869847 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.604259 + - -0.358698 + - -8.0e-06 + - - 0.481481 + - 0.660136 + - -3.4e-05 + - - -1.15322 + - -0.145465 + - 0.000287 + - - 2.566685 + - 0.163624 + - -0.000202 + - - 1.559279 + - -0.994974 + - 0.885658 + - - 1.559072 + - -0.99525 + - -0.885465 + - - 0.497461 + - 1.290719 + - 0.887278 + - - 0.497249 + - 1.29044 + - -0.887548 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -501,7 +555,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.958886778566395 + value: -26.958886778566388 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index 98b065b6d7..7dfded93c8 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.75315178861578 + value: -21.753151788615774 class: ThermoData xyz_dict: coords: @@ -285,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.89937410901214 + value: -28.899374109012133 class: ThermoData xyz_dict: coords: @@ -318,6 +318,45 @@ calculated_data: - Cl - Cl - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.745078937539457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000356 + - -5.1e-05 + - 0.457291 + - - 1.679599 + - -0.258292 + - -0.083543 + - - -1.063132 + - -1.325344 + - -0.082717 + - - -0.615827 + - 1.583486 + - -0.082844 + - - 0.000688 + - -5.2e-05 + - 1.539576 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -363,7 +402,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.345216296655114 + value: -24.345216296655106 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index d9e0ee1b5d..eb8f867a52 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -237,6 +237,35 @@ calculated_data: - Cl - C - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.072559174672925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.059771 + - -0.058592 + - 0.0 + - - -0.721449 + - 0.448161 + - 0.0 + - - -1.664161 + - -0.215078 + - 0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index 81401483cf..a7a6bb9b8c 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -285,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.38377840040653 + value: -20.383778400406523 class: ThermoData xyz_dict: coords: @@ -318,6 +318,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.291241838918843 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.133069 + - -6.1e-05 + - 1.6e-05 + - - 0.670862 + - 0.000141 + - -5.7e-05 + - - -1.471928 + - -0.517638 + - -0.893772 + - - -1.471857 + - -0.515392 + - 0.895127 + - - -1.472063 + - 1.032725 + - -0.001267 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index e71b59b44d..c6f63a743e 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.18996482730643 + value: 28.189964827306422 class: ThermoData xyz_dict: coords: @@ -278,13 +278,47 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.41380175924866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.117023 + - 0.000404 + - -0.0 + - - 0.592696 + - -0.000142 + - 0.0 + - - -1.614665 + - 0.000476 + - 0.955854 + - - -1.614665 + - 0.000476 + - -0.955854 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.693581605545123 + value: 27.693581605545116 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 89a08c2ec0..8ec92e7b02 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 77.82220202578662 + value: 77.8222020257866 class: ThermoData xyz_dict: coords: @@ -213,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 74.30021557401012 + value: 74.3002155740101 class: ThermoData xyz_dict: coords: @@ -236,6 +236,35 @@ calculated_data: - C - Cl - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 74.47265895138436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.18512 + - 0.182366 + - 0.0 + - - -0.517416 + - -0.01328 + - 0.0 + - - 1.528219 + - -0.875569 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index d544dde3c5..64eac9b6ec 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -277,6 +277,40 @@ calculated_data: - O - O - Cl + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.00672670996479 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.779053 + - -0.409743 + - -0.071758 + - - 0.515342 + - 0.838451 + - 0.402568 + - - -0.515343 + - 0.838446 + - -0.402576 + - - -1.779054 + - -0.409747 + - 0.071763 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index 8dafa8e69d..48486b6ecf 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -169.93650113792995 + value: -169.9365011379299 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -166.06621072976375 + value: -166.0662107297637 class: ThermoData xyz_dict: coords: @@ -207,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -166.34539540975385 + value: -166.34539540975382 class: ThermoData xyz_dict: coords: @@ -318,6 +318,45 @@ calculated_data: - F - F - Cl + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -175.2430807498734 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.35467 + - -1.3e-05 + - -5.1e-05 + - - 0.811632 + - 1.173244 + - 0.428908 + - - 0.811205 + - -0.215107 + - -1.23077 + - - 0.811601 + - -0.958249 + - 0.801411 + - - -1.422846 + - 8.7e-05 + - 0.000357 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index dfb1f4e0cb..d3c061419c 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -214,7 +214,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.392487662815643 + value: 25.392487662815636 class: ThermoData xyz_dict: coords: @@ -237,6 +237,35 @@ calculated_data: - N - C - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.892067240084632 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -5.0e-06 + - -1.263028 + - - -0.0 + - 1.0e-05 + - -0.040751 + - - -0.0 + - -5.0e-06 + - 1.136514 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 68f35a7ea1..25ed4f5fa8 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.932399069697677 + value: -2.9323990696976763 class: ThermoData xyz_dict: coords: @@ -277,6 +277,40 @@ calculated_data: - C - N - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.195440347026033 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.113538 + - 0.109813 + - 0.0 + - - -0.18016 + - 0.007489 + - -0.0 + - - -1.335242 + - -0.021763 + - 0.0 + - - 1.518126 + - -0.769029 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index 7b09c46556..d9f435242a 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -153,7 +153,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.466196186704988 + value: 21.466196186704984 class: ThermoData xyz_dict: coords: @@ -195,6 +195,30 @@ calculated_data: symbols: - C - N + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.745972225718605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.63141 + - - 0.0 + - 0.0 + - -0.541545 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index d6326bb045..933820b30f 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -271,7 +271,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.00459238767089 + value: 36.00459238767088 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 8f6a67fb19..b169d1c416 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -389,7 +389,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.91491817510792 + value: 13.914918175107916 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index f3b1f1a64f..70ef5e8e3b 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -465,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.70428481167797 + value: 33.70428481167796 class: ThermoData xyz_dict: coords: @@ -523,6 +523,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.342598992293155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.699002 + - -0.78642 + - -2.0e-06 + - - -0.699084 + - 0.786358 + - 3.0e-06 + - - 0.815184 + - 0.668696 + - 5.0e-06 + - - 0.815254 + - -0.668599 + - -4.0e-06 + - - -1.142379 + - -1.245705 + - -0.888637 + - - -1.142377 + - -1.245712 + - 0.888631 + - - -1.142508 + - 1.245603 + - -0.88863 + - - -1.142509 + - 1.245596 + - 0.888639 + - - 1.602091 + - 1.41452 + - 8.0e-06 + - - 1.60224 + - -1.41434 + - -8.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index ca2a8e4829..a378f31bd6 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.914197549782056 + value: -27.91419754978205 class: ThermoData xyz_dict: coords: @@ -545,7 +545,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.760163862433043 + value: -17.760163862433036 class: ThermoData xyz_dict: coords: @@ -1065,7 +1065,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.233492238568502 + value: -24.233492238568495 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index 53d29bfa07..6b03b6c828 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.31785155486642 + value: -40.31785155486641 class: ThermoData xyz_dict: coords: @@ -618,7 +618,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.18192144886064 + value: -36.18192144886063 class: ThermoData xyz_dict: coords: @@ -810,6 +810,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.3847587750968 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.30344 + - -3.3e-05 + - 0.327617 + - - -1.164441 + - -1.9e-05 + - -0.081448 + - - -0.394964 + - 1.284989 + - -0.35644 + - - 1.007505 + - 1.266024 + - 0.284896 + - - 1.786715 + - 1.7e-05 + - -0.094375 + - - 1.007535 + - -1.26601 + - 0.284893 + - - -0.394933 + - -1.285007 + - -0.356444 + - - -0.288506 + - 1.377448 + - -1.445921 + - - -0.996514 + - 2.126404 + - -0.008523 + - - 0.902141 + - 1.312404 + - 1.375347 + - - 1.559628 + - 2.162284 + - -0.012543 + - - 1.98099 + - 2.0e-05 + - -1.174742 + - - 2.76386 + - 2.8e-05 + - 0.398226 + - - 0.902171 + - -1.312395 + - 1.375344 + - - 1.55968 + - -2.162256 + - -0.012547 + - - -0.288471 + - -1.37746 + - -1.445925 + - - -0.996462 + - -2.126438 + - -0.00853 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index d6f998b0a1..884407a129 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.690744674014276 + value: 36.69074467401426 class: ThermoData xyz_dict: coords: @@ -564,6 +564,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.311210700270305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.006049 + - -1.215012 + - -3.0e-06 + - - -1.178078 + - -0.28638 + - 1.0e-06 + - - -0.73942 + - 0.986118 + - 0.0 + - - 0.729285 + - 0.993525 + - 0.0 + - - 1.180752 + - -0.274485 + - 1.0e-06 + - - 0.009386 + - -1.876442 + - -0.87714 + - - 0.009386 + - -1.876449 + - 0.877129 + - - -2.207287 + - -0.618227 + - 1.0e-06 + - - -1.35682 + - 1.875408 + - 1.0e-06 + - - 1.337682 + - 1.888999 + - 0.0 + - - 2.213253 + - -0.595942 + - 1.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 2a5eedfd7a..fca8cd31eb 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -717,7 +717,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.860230164842232 + value: -17.86023016484223 class: ThermoData xyz_dict: coords: @@ -810,6 +810,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.218790292917305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.629154 + - 0.000363 + - 0.755466 + - - -0.881907 + - 0.000501 + - -0.512248 + - - 0.082905 + - 1.196839 + - -0.530958 + - - 1.252447 + - 0.777808 + - 0.390703 + - - 1.251934 + - -0.778899 + - 0.390152 + - - 0.08205 + - -1.196513 + - -0.531725 + - - -2.233226 + - 0.815466 + - 0.805541 + - - -2.23381 + - -0.814338 + - 0.805019 + - - -1.535284 + - 0.001017 + - -1.398397 + - - 0.435663 + - 1.350192 + - -1.556274 + - - -0.397843 + - 2.126775 + - -0.213062 + - - 1.087972 + - 1.152021 + - 1.402088 + - - 2.202313 + - 1.191252 + - 0.043237 + - - 2.2015 + - -1.192717 + - 0.042315 + - - 1.087302 + - -1.153724 + - 1.401286 + - - 0.434662 + - -1.349489 + - -1.557148 + - - -0.399356 + - -2.126299 + - -0.214388 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 6a226e6419..12071554a7 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -467,7 +467,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.40697475352469 + value: -8.406974753524688 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index 2d76d018aa..2d9e7fc37e 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -769,6 +769,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.045968859620466 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.156916 + - -0.000834 + - -0.018386 + - - -0.356906 + - -0.000317 + - -0.37739 + - - 0.435579 + - 1.20482 + - 0.150328 + - - 1.91269 + - 0.781077 + - -0.015625 + - - 1.913021 + - -0.780963 + - -0.016267 + - - 0.436113 + - -1.205457 + - 0.149511 + - - -2.047902 + - -0.001257 + - 1.322674 + - - -0.328872 + - 5.6e-05 + - -1.472831 + - - 0.18678 + - 2.1315 + - -0.369615 + - - 0.196628 + - 1.35175 + - 1.209065 + - - 2.313265 + - 1.159673 + - -0.95943 + - - 2.53921 + - 1.192131 + - 0.778605 + - - 2.313616 + - -1.158606 + - -0.960447 + - - 2.539826 + - -1.192417 + - 0.77753 + - - 0.187683 + - -2.131911 + - -0.37101 + - - 0.197293 + - -1.353162 + - 1.208171 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index e0d0849381..c112495315 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.78785245300958 + value: 19.787852453009574 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index f27001465c..f755b57915 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -322,7 +322,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 119.98129608151282 + value: 119.9812960815128 class: ThermoData xyz_dict: coords: @@ -360,6 +360,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 120.72015615713177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.831164 + - 0.169343 + - 0.0 + - - -0.771386 + - 0.342087 + - 0.0 + - - -0.272941 + - -0.832491 + - -0.0 + - - 1.371526 + - 0.392306 + - 0.918322 + - - 1.371526 + - 0.392306 + - -0.918322 + - - -1.490196 + - 1.137667 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 2fd55469f1..1c0368469e 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 118.16792050378939 + value: 118.16792050378936 class: ThermoData xyz_dict: coords: @@ -146,7 +146,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 116.57258331744592 + value: 116.5725833174459 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 923417a270..48a7293cc7 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.61066636083745 + value: 18.610666360837442 class: ThermoData xyz_dict: coords: @@ -482,6 +482,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.945016844108782 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.831731 + - -0.256934 + - -0.0 + - - -0.193301 + - 0.848789 + - -0.0 + - - -0.638362 + - -0.591783 + - 0.0 + - - 1.394196 + - -0.430701 + - 0.909573 + - - 1.394196 + - -0.430701 + - -0.909573 + - - -0.324037 + - 1.422787 + - 0.909571 + - - -0.324037 + - 1.422787 + - -0.909571 + - - -1.070096 + - -0.991991 + - 0.909573 + - - -1.070096 + - -0.991991 + - -0.909573 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -606,7 +665,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.915142604209183 + value: 14.91514260420918 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 2b1337b92d..67e0a0c059 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.91836469335195 + value: 48.91836469335193 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.085381060997214 + value: 55.0853810609972 class: ThermoData xyz_dict: coords: @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.48480049345193 + value: 55.484800493451914 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index a2faf805d5..1b83310be3 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -318,6 +318,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 113.2413289764536 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.661357 + - -0.0 + - 0.322164 + - - -0.0 + - 0.0 + - -0.93764 + - - -0.661357 + - -0.0 + - 0.322164 + - - 1.596071 + - 0.0 + - 0.862299 + - - -1.596071 + - -0.0 + - 0.862299 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index ab2694ed18..942a8ecf1d 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 59.50318902013707 + value: 59.50318902013706 class: ThermoData xyz_dict: coords: @@ -237,13 +237,42 @@ calculated_data: - N - N - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.83370748456278 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.661292 + - -0.052282 + - 0.0 + - - -0.49293 + - 0.152516 + - 0.0 + - - -1.138762 + - -0.688277 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.17001757520066 + value: 57.170017575200646 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 05033c79a0..61f669f6a2 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 247.0438892710601 + value: 247.04388927106004 class: ThermoData xyz_dict: coords: @@ -97,7 +97,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 247.5907268660114 + value: 247.59072686601135 class: ThermoData xyz_dict: coords: @@ -236,13 +236,42 @@ calculated_data: - N - N - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 248.25282473899156 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -9.0e-06 + - 0.652419 + - - -0.0 + - 1.8e-05 + - -0.438163 + - - 0.0 + - 4.3e-05 + - -1.477841 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 246.04015611713555 + value: 246.0401561171355 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index 48640442ed..9e944cabd5 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.737656096055259 + value: 7.737656096055257 class: ThermoData xyz_dict: coords: @@ -99,13 +99,37 @@ calculated_data: symbols: - Br - Br + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.83698482085145 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.171563 + - - 0.0 + - 0.0 + - -1.171563 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.254052406549661 + value: 7.25405240654966 class: ThermoData xyz_dict: coords: @@ -206,7 +230,7 @@ reference_data: uncertainty: 0.3 uncertainty_type: +|- units: kJ/mol - value: 190.20000000000005 + value: 190.20000000000007 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index 7d0c4127f9..46ac3dcefa 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.422899232658786 + value: -24.42289923265878 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.345325298034094 + value: -26.345325298034087 class: ThermoData xyz_dict: coords: @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.058978383831896 + value: -27.05897838383189 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index d3f38ba730..4a4dcbcfef 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -195,6 +195,30 @@ calculated_data: symbols: - Cl - Cl + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.3714952534957081 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.018391 + - - 0.0 + - 0.0 + - -1.018391 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index a3dd19bfee..cec30d423f 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.995578355611045 + value: 56.99557835561103 class: ThermoData xyz_dict: coords: @@ -277,13 +277,47 @@ calculated_data: - C - C - Cl + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.519135620926996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.245427 + - 0.000157 + - 5.0e-06 + - - 0.600479 + - 6.3e-05 + - 5.0e-06 + - - -0.600512 + - -5.0e-06 + - 6.0e-06 + - - -2.24546 + - -9.9e-05 + - 6.0e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.26450929305507 + value: 60.264509293055056 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index 2f7706015f..c1396c960a 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.46015076121286 + value: -22.46015076121285 class: ThermoData xyz_dict: coords: @@ -318,6 +318,45 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.8779204873684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 3.0e-06 + - 0.770464 + - - -1.491144 + - -2.0e-06 + - -0.216633 + - - 1.491144 + - -2.0e-06 + - -0.216633 + - - 0.0 + - -0.900044 + - 1.375115 + - - 0.0 + - 0.900046 + - 1.375121 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 7fd99555a5..de84c6ddd0 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -278,6 +278,40 @@ calculated_data: - Cl - Cl - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.41282677063264 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.11579 + - -0.68608 + - -0.0 + - - -0.02019 + - 0.169978 + - -1.479251 + - - -0.02019 + - 0.169978 + - 1.479251 + - - -0.205586 + - -1.71697 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 47f43b46f0..9fa14acc15 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -236,6 +236,35 @@ calculated_data: - C - Cl - Cl + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.19926299119449 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.853184 + - - -1.417433 + - 0.0 + - -0.154159 + - - 1.417433 + - 0.0 + - -0.154159 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index fa078d6990..b4149b4c62 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -305,7 +305,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.40432447816662 + value: -47.40432447816661 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.96789061740968 + value: -35.967890617409665 class: ThermoData xyz_dict: coords: @@ -587,7 +587,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.08341235632257 + value: -36.083412356322555 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index 3dbdf696ee..139e6f30a9 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.779077700115913 + value: -23.779077700115906 class: ThermoData xyz_dict: coords: @@ -810,13 +810,112 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.60705935136027 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1e-05 + - 1.320392 + - -0.380363 + - - 4.0e-06 + - -0.001393 + - 0.223712 + - - -1.215837 + - -0.66769 + - -0.255551 + - - -2.476866 + - -0.035305 + - 0.320897 + - - 1.21586 + - -0.667651 + - -0.255569 + - - 2.476877 + - -0.035229 + - 0.320864 + - - -2.8e-05 + - 1.903937 + - 0.38493 + - - -1.140482 + - -1.710894 + - 0.066176 + - - -1.251655 + - -0.658725 + - -1.356775 + - - -3.364733 + - -0.579147 + - -0.012285 + - - -2.570247 + - 1.00092 + - -0.008011 + - - -2.449718 + - -0.052889 + - 1.413596 + - - 1.140541 + - -1.710858 + - 0.066154 + - - 1.251663 + - -0.65868 + - -1.356793 + - - 3.364757 + - -0.579038 + - -0.012338 + - - 2.570217 + - 1.001003 + - -0.008036 + - - 2.449748 + - -0.052824 + - 1.413563 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.652787567198548 + value: -28.65278756719854 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index dbfa4b5e77..ccdca46410 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.6912144548070558 + value: 0.6912144548070556 class: ThermoData xyz_dict: coords: @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.20697651431074587 + value: -0.20697651431074582 class: ThermoData xyz_dict: coords: @@ -195,6 +195,30 @@ calculated_data: symbols: - F - F + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.2631330258360582 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.703656 + - - 0.0 + - 0.0 + - -0.703656 + isotopes: + - 19 + - 19 + symbols: + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index a6143a3b55..aa054dbad1 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -119.06545060473266 + value: -119.06545060473263 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -114.39482860254552 + value: -114.39482860254549 class: ThermoData xyz_dict: coords: @@ -207,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -114.64118096627321 + value: -114.64118096627318 class: ThermoData xyz_dict: coords: @@ -318,6 +318,45 @@ calculated_data: - F - Cl - Cl + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -124.23989174897459 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-06 + - -0.0 + - -0.342111 + - - -1.0e-06 + - 1.080649 + - -1.123757 + - - -1.0e-06 + - -1.080649 + - -1.123757 + - - -1.472799 + - -0.0 + - 0.659432 + - - 1.4728 + - -0.0 + - 0.659435 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -402,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -118.5085692766008 + value: -118.50856927660077 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 015f94e227..9644251b9f 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.134263740721703 + value: 12.1342637407217 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.507716912652656 + value: 13.507716912652652 class: ThermoData xyz_dict: coords: @@ -249,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.124469526877928 + value: 6.124469526877927 class: ThermoData xyz_dict: coords: @@ -277,6 +277,40 @@ calculated_data: - O - O - F + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.333722308799522 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.497836 + - -0.124875 + - 0.493826 + - - 0.491042 + - 0.369994 + - -0.553053 + - - -0.491042 + - -0.369994 + - -0.553053 + - - -1.497835 + - 0.124875 + - 0.493826 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index 99290020de..0d3478fd1c 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -46.43450483209953 + value: -46.43450483209951 class: ThermoData xyz_dict: coords: @@ -184,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.229665173520694 + value: -43.22966517352069 class: ThermoData xyz_dict: coords: @@ -213,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.9803520225308 + value: -49.98035202253079 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 8a382120f5..689e5c223b 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -605,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.5734896232223 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.208595 + - 0.175087 + - -0.050593 + - - 1.013762 + - 0.188929 + - 0.024328 + - - 0.120564 + - 1.417946 + - 0.186732 + - - -1.285045 + - 1.056395 + - -0.287778 + - - -1.576282 + - -0.376074 + - 0.187705 + - - -0.009139 + - -1.308565 + - -0.024923 + - - 0.125949 + - 1.670643 + - 1.254229 + - - 0.573043 + - 2.252686 + - -0.35076 + - - -2.039244 + - 1.750827 + - 0.090856 + - - -1.322032 + - 1.087871 + - -1.380196 + - - -2.358413 + - -0.858284 + - -0.39811 + - - -1.862638 + - -0.401023 + - 1.241251 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 586170bbe2..52e0cfb910 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.3015167728675 + value: -31.301516772867494 class: ThermoData xyz_dict: coords: @@ -605,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.96234647626983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.362185 + - -0.273699 + - -0.020881 + - - 1.17446 + - -0.084141 + - -0.008787 + - - 0.147112 + - -1.212242 + - -0.192167 + - - -1.511276 + - -0.50921 + - 0.111065 + - - -0.93198 + - 1.193676 + - -0.308673 + - - 0.507649 + - 1.276833 + - 0.188737 + - - 0.240109 + - -1.605515 + - -1.208845 + - - 0.358596 + - -2.020594 + - 0.508015 + - - -0.993876 + - 1.34546 + - -1.388379 + - - -1.598116 + - 1.902234 + - 0.181465 + - - 0.526379 + - 1.48095 + - 1.265403 + - - 1.102061 + - 2.047882 + - -0.305874 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 0bbe9dde73..ab6eb52dd6 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -153,7 +153,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.9098339062614063 + value: -1.9098339062614058 class: ThermoData xyz_dict: coords: @@ -195,6 +195,30 @@ calculated_data: symbols: - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7153824850415809 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.372087 + - - 0.0 + - 0.0 + - -0.372087 + isotopes: + - 1 + - 1 + symbols: + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -249,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.22480639824807755 + value: -0.2248063982480775 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index 8cf13e5622..e12d98e3e9 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -77.42499154755694 + value: -77.42499154755691 class: ThermoData xyz_dict: coords: @@ -646,6 +646,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -86.7882590063007 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.832583 + - -0.560385 + - 0.261401 + - - -0.986031 + - 0.141451 + - -0.641678 + - - 7.0e-06 + - 0.90749 + - 1.4e-05 + - - 0.986035 + - 0.141418 + - 0.641685 + - - 1.832577 + - -0.560404 + - -0.261415 + - - -2.541636 + - -1.124857 + - -0.343656 + - - -2.38557 + - 0.138035 + - 0.904599 + - - -1.262927 + - -1.248153 + - 0.894101 + - - -0.437478 + - 1.532686 + - 0.787907 + - - 0.437502 + - 1.532703 + - -0.787861 + - - 1.26291 + - -1.248145 + - -0.894135 + - - 2.385574 + - 0.138026 + - -0.904592 + - - 2.541621 + - -1.124904 + - 0.343626 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 9ecd04fa85..10c7cfd08a 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -110.29032332314503 + value: -110.29032332314502 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -98.81588881278026 + value: -98.81588881278023 class: ThermoData xyz_dict: coords: @@ -605,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -116.90531673168462 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.538354 + - 1.75226 + - -0.240202 + - - 0.021524 + - 0.551134 + - 0.381334 + - - 0.761589 + - -0.7807 + - -0.335002 + - - 2.143105 + - -0.944843 + - 0.026254 + - - -1.419493 + - 0.270904 + - -0.366295 + - - -2.149528 + - -0.885558 + - 0.086615 + - - 2.444894 + - -1.912565 + - -0.37185 + - - 2.755263 + - -0.156781 + - -0.418197 + - - 2.275224 + - -0.946905 + - 1.114089 + - - -2.165096 + - -0.94145 + - 1.179917 + - - -3.165731 + - -0.756369 + - -0.28183 + - - -1.710067 + - -1.794834 + - -0.325729 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index c8558a5d02..4622c4c6bf 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -429,7 +429,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.65594793106961 + value: -45.655947931069605 class: ThermoData xyz_dict: coords: @@ -482,6 +482,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.9109833338298 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.172941 + - -0.197363 + - -4.1e-05 + - - -0.0 + - 0.587164 + - -2.1e-05 + - - -1.172941 + - -0.197363 + - 3.6e-05 + - - 1.233377 + - -0.83899 + - 0.892114 + - - 2.021847 + - 0.487253 + - -0.000131 + - - 1.233275 + - -0.839097 + - -0.892126 + - - -1.233283 + - -0.839044 + - 0.892158 + - - -1.233368 + - -0.839043 + - -0.892081 + - - -2.021847 + - 0.487253 + - 7.9e-05 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index 7f47fd1bba..aceaeef0ea 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -165.80254307987656 + value: -165.8025430798765 class: ThermoData xyz_dict: coords: @@ -646,13 +646,92 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -170.955882236092 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.958937 + - -1.153246 + - -0.038888 + - - -0.951298 + - -0.444071 + - -0.803976 + - - 3.0e-06 + - 0.569896 + - 2.0e-06 + - - -0.751709 + - 1.244253 + - 1.008738 + - - 0.751726 + - 1.244243 + - -1.008733 + - - 0.951294 + - -0.444079 + - 0.803981 + - - 1.958925 + - -1.153265 + - 0.038893 + - - -2.505212 + - -1.739208 + - -0.774609 + - - -2.619813 + - -0.443881 + - 0.457459 + - - -1.485209 + - -1.808501 + - 0.694107 + - - 2.619809 + - -0.443907 + - -0.457456 + - - 2.505195 + - -1.739231 + - 0.774615 + - - 1.48519 + - -1.808517 + - -0.6941 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -160.67382542462275 + value: -160.6738254246227 class: ThermoData xyz_dict: coords: @@ -810,7 +889,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -151.59796482737255 + value: -151.59796482737252 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index b239eacd8e..d12bd033a0 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -482,6 +482,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.2057582301499 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.391957 + - -0.516543 + - -1.2e-05 + - - -0.0 + - 0.656658 + - 0.000491 + - - -1.391957 + - -0.516544 + - 4.3e-05 + - - 1.378657 + - -1.143431 + - 0.893778 + - - 2.306472 + - 0.077814 + - 0.000205 + - - 1.378616 + - -1.142714 + - -0.894305 + - - -1.37865 + - -1.142716 + - -0.894249 + - - -2.306472 + - 0.077814 + - 0.000294 + - - -1.378623 + - -1.14343 + - 0.893834 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index 622052d1c1..24956d3140 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -523,6 +523,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.16819397291425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.362837 + - -0.802174 + - 0.179894 + - - -1.0e-05 + - 0.254521 + - -0.433039 + - - -7.3e-05 + - 1.488305 + - 0.411811 + - - 1.362923 + - -0.802036 + - 0.179895 + - - -2.291796 + - -0.297677 + - -0.086146 + - - -1.320399 + - -1.783055 + - -0.297814 + - - -1.282657 + - -0.882345 + - 1.26538 + - - 1.28275 + - -0.882215 + - 1.265382 + - - 1.320586 + - -1.78292 + - -0.297812 + - - 2.291832 + - -0.297444 + - -0.086143 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -593,7 +657,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.99617039687038 + value: -34.99617039687037 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index 1a9b34e6be..2737f74210 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.66193546820308 + value: 48.661935468203076 class: ThermoData xyz_dict: coords: @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 47.639306253627716 + value: 47.6393062536277 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index 2fa4d7dffd..66f904f6be 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -400,13 +400,62 @@ calculated_data: - N - O - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.132179052955957 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.192488 + - -1.047636 + - 0.627187 + - - 1.2745 + - 0.008281 + - 0.089178 + - - 2.180039 + - 0.627059 + - -0.362969 + - - 0.000738 + - 0.820408 + - 5.8e-05 + - - -1.274489 + - 0.010565 + - -0.089187 + - - -1.194407 + - -1.045292 + - -0.627598 + - - -2.178875 + - 0.630779 + - 0.363298 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.865159325578167 + value: 1.8651593255781667 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index 57ef13990c..a1306e69d3 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.7650193492352058 + value: -2.765019349235205 class: ThermoData xyz_dict: coords: @@ -359,6 +359,50 @@ calculated_data: - N - O - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.3467127952950949 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.356615 + - -1.095258 + - -0.0 + - - 0.899012 + - 0.000919 + - -0.0 + - - 1.354237 + - 1.098085 + - -0.0 + - - -0.898784 + - -0.00103 + - 2.0e-06 + - - -1.35401 + - -1.098197 + - -1.0e-06 + - - -1.356388 + - 1.095146 + - -1.0e-06 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index 38eb8f9706..b05d35c460 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.3518144914326 + value: 24.35181449143259 class: ThermoData xyz_dict: coords: @@ -318,6 +318,45 @@ calculated_data: - N - O - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.380187672208198 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.583759 + - -1.224319 + - 2.0e-05 + - - -0.645515 + - -0.024793 + - -1.0e-06 + - - 1.068766 + - 0.742943 + - -1.0e-05 + - - 1.791034 + - -0.132621 + - 8.0e-06 + - - -1.581701 + - 0.725429 + - -1.7e-05 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index fa0e89b562..389afab373 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -153,7 +153,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.095722057226798 + value: 1.0957220572267976 class: ThermoData xyz_dict: coords: @@ -177,7 +177,31 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.9468548091695417 + value: -0.9468548091695415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.54772 + - - 0.0 + - 0.0 + - -0.54772 + isotopes: + - 14 + - 14 + symbols: + - N + - N + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.9051125405260806 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index a4daf128fb..16f1079417 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -236,6 +236,35 @@ calculated_data: - O - O - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.24595348808229 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.709593 + - 0.126258 + - 0.0 + - - -0.815046 + - -0.025278 + - 0.0 + - - 0.922368 + - -0.809643 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index 19274daa03..ecbeee993b 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -185,7 +185,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.7558407739571051 + value: 1.7558407739571047 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index f1eb00a261..792eb952c7 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -402,7 +402,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.81791688229827 + value: 5.8179168822982685 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index fb5dc13113..1601f8dfd9 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -178,7 +178,31 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.5720420773815732 + value: -0.572042077381573 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.602818 + - - 0.0 + - 0.0 + - -0.602818 + isotopes: + - 16 + - 16 + symbols: + - O + - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.85278135338728 class: ThermoData xyz_dict: coords: @@ -322,6 +346,6 @@ reference_data: zpe: class: ScalarQuantity units: kJ/mol - value: 9.419155000000003 + value: 9.419155000000005 smiles: '[O][O]' symmetry_number: 2.0 diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index ee4883c886..7c7b54d8f2 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.94611093404808 + value: 30.946110934048072 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.930862904094074 + value: 28.93086290409407 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.358329297095523 + value: 28.358329297095516 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index 2cd23dc980..7a37e8a019 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.680583767054433 + value: -10.68058376705443 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 9d5a93a57c..ddf35bc533 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.808150017834844 + value: 30.808150017834837 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.107323487929904 + value: 31.107323487929897 class: ThermoData xyz_dict: coords: @@ -154,7 +154,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.23251735549247 + value: 30.23251735549246 class: ThermoData xyz_dict: coords: @@ -196,13 +196,37 @@ calculated_data: symbols: - S - S + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.106312876590463 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.961172 + - - 0.0 + - 0.0 + - -0.961172 + isotopes: + - 32 + - 32 + symbols: + - S + - S LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.217141192551306 + value: 31.217141192551303 class: ThermoData xyz_dict: coords: @@ -226,7 +250,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.02066008159476 + value: 31.02066008159475 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index db291837bb..7dd37d036f 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -285,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.379129590597806 + value: -18.379129590597802 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 6aad75d3b8..d915bfe2dc 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -523,6 +523,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.911546442730679 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.161172 + - -0.231528 + - 1.2e-05 + - - 0.633689 + - 0.433017 + - -9.0e-06 + - - 0.386214 + - 1.738521 + - 2.4e-05 + - - -0.633697 + - -0.43302 + - -8.0e-06 + - - -0.386224 + - -1.738524 + - 2.5e-05 + - - -2.161178 + - 0.231527 + - 1.2e-05 + - - 1.151991 + - 2.392962 + - 4.5e-05 + - - -0.582211 + - 2.047836 + - 2.5e-05 + - - 0.5822 + - -2.047841 + - 2.5e-05 + - - -1.152002 + - -2.392964 + - 4.6e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index 3d316def87..7afb1e65bd 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.937011358056418 + value: -10.937011358056415 class: ThermoData xyz_dict: coords: @@ -429,7 +429,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.645999626054024 + value: -18.645999626054017 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 1736fde979..4be994b0ea 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.752030485186054 + value: -53.75203048518604 class: ThermoData xyz_dict: coords: @@ -482,6 +482,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.19366626911351 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.219554 + - -0.22228 + - -9.0e-06 + - - -0.08745 + - 0.548789 + - -2.6e-05 + - - -1.152125 + - -0.401335 + - 7.4e-05 + - - 1.283853 + - -0.859661 + - 0.884947 + - - 1.28378 + - -0.859815 + - -0.88486 + - - 2.073355 + - 0.460747 + - -0.000103 + - - -0.139896 + - 1.196124 + - 0.887503 + - - -0.139947 + - 1.195996 + - -0.887646 + - - -1.983687 + - 0.081013 + - 4.8e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index fc4b88bc18..29726a188f 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.125185220777023 + value: -27.12518522077702 class: ThermoData xyz_dict: coords: @@ -400,6 +400,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.128024934660054 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.198506 + - -0.208738 + - -0.0 + - - 0.035538 + - 0.438278 + - -0.0 + - - -1.209963 + - -0.108848 + - 0.0 + - - 1.258605 + - -1.292519 + - -0.0 + - - 2.126686 + - 0.345193 + - 0.0 + - - -0.029164 + - 1.520684 + - 0.0 + - - -1.130297 + - -1.070137 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index 1f22d982b7..3313a0fd3c 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -501,7 +501,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.02121224815125 + value: -41.021212248151244 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index c9200d9b99..659cb808d5 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.8459318200059882 + value: -1.8459318200059878 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index f9930d8746..1bdc5db694 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -731,7 +731,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.587745697346628 + value: -15.587745697346625 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index 0c555433f8..fba06f4002 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -100.22735531156273 + value: -100.2273553115627 class: ThermoData xyz_dict: coords: @@ -687,6 +687,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.52375173255435 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.141725 + - -0.881255 + - -8.0e-06 + - - 1.044728 + - 0.154932 + - 5.0e-05 + - - -0.17222 + - -0.433978 + - 6.1e-05 + - - -1.313205 + - 0.457745 + - 0.000118 + - - -2.560897 + - -0.401557 + - 0.000119 + - - 1.207118 + - 1.348741 + - 8.3e-05 + - - 2.049506 + - -1.521424 + - 0.880191 + - - 3.109245 + - -0.383981 + - -3.1e-05 + - - 2.049446 + - -1.521392 + - -0.880225 + - - -1.256708 + - 1.100643 + - -0.881517 + - - -1.256667 + - 1.100583 + - 0.881794 + - - -2.593981 + - -1.039919 + - 0.88574 + - - -3.450497 + - 0.23374 + - 0.000161 + - - -2.594023 + - -1.03986 + - -0.885544 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index 7441acfd52..f1e158c6eb 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.167673169736961 + value: -13.167673169736958 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index babc7c5f99..946d4ad2d4 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.81802141573502 + value: -107.81802141573499 class: ThermoData xyz_dict: coords: @@ -556,7 +556,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.21767254904611 + value: -107.21767254904609 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index 99bba8bafe..9e01dd0d65 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -851,6 +851,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.90101566396332 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.730988 + - -0.039482 + - 0.641884 + - - -1.707537 + - -0.850452 + - -0.155507 + - - -0.686581 + - 0.002235 + - -0.917821 + - - 0.466511 + - 0.987184 + - 0.117388 + - - 1.606572 + - -0.302642 + - 0.751113 + - - 2.579778 + - -0.866841 + - -0.281503 + - - -2.23958 + - 0.589237 + - 1.387547 + - - -3.432908 + - -0.69693 + - 1.161475 + - - -3.312091 + - 0.614248 + - -0.016502 + - - -2.229233 + - -1.47668 + - -0.890213 + - - -1.183446 + - -1.54441 + - 0.510482 + - - -0.097465 + - -0.612623 + - -1.601997 + - - -1.199058 + - 0.750508 + - -1.529459 + - - 2.149795 + - 0.202018 + - 1.553866 + - - 1.018979 + - -1.095724 + - 1.219884 + - - 3.248885 + - -1.597112 + - 0.185786 + - - 2.057198 + - -1.375131 + - -1.095454 + - - 3.188561 + - -0.072435 + - -0.71812 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index 7002dae14f..0909da0068 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.115482299793214 + value: 29.115482299793207 class: ThermoData xyz_dict: coords: @@ -401,6 +401,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.487064177032945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.692644 + - 6.1e-05 + - -0.002779 + - - 0.794838 + - 9.2e-05 + - -0.022962 + - - -1.107264 + - -0.880603 + - -0.502859 + - - -1.107038 + - 0.891635 + - -0.483329 + - - -1.090703 + - -0.011227 + - 1.025616 + - - 1.352298 + - -0.926909 + - 0.028988 + - - 1.35254 + - 0.925593 + - 0.049213 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -456,7 +505,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.96705461880369 + value: 28.967054618803683 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index b0add31856..1967b28d11 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -545,7 +545,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.30575642292724 + value: 29.30575642292723 class: ThermoData xyz_dict: coords: @@ -851,6 +851,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.300018341249042 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.327478 + - 0.007176 + - -0.230505 + - - 1.636994 + - 1.208026 + - -0.081103 + - - 0.27141 + - 1.199986 + - 0.193655 + - - -0.430849 + - -0.003037 + - 0.323826 + - - 0.276224 + - -1.200859 + - 0.173378 + - - 1.641825 + - -1.198784 + - -0.101429 + - - -1.921701 + - -0.008213 + - 0.58343 + - - -2.756139 + - 0.001825 + - -0.709259 + - - 3.391045 + - 0.01109 + - -0.440969 + - - 2.162863 + - 2.152085 + - -0.173655 + - - -0.257228 + - 2.140721 + - 0.314358 + - - -0.248635 + - -2.14561 + - 0.278145 + - - 2.171471 + - -2.139027 + - -0.209906 + - - -2.184134 + - -0.891175 + - 1.175037 + - - -2.187485 + - 0.862959 + - 1.190816 + - - -2.535281 + - -0.874574 + - -1.324416 + - - -2.538664 + - 0.889994 + - -1.308533 + - - -3.826477 + - -0.002248 + - -0.484247 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 573f5fb684..9d067c9686 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -753,7 +753,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.849031819826978 + value: -11.849031819826974 class: ThermoData xyz_dict: coords: @@ -851,6 +851,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.053590569725676 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.47152 + - -0.335544 + - 0.082559 + - - 1.317482 + - 0.613286 + - -0.258032 + - - -0.010065 + - 0.199473 + - 0.364747 + - - -0.726108 + - -1.086732 + - -0.146009 + - - -2.080742 + - -0.339364 + - -0.018982 + - - -1.295442 + - 0.999272 + - 0.007327 + - - 3.40519 + - -0.013523 + - -0.386626 + - - 2.262345 + - -1.353289 + - -0.26043 + - - 2.640412 + - -0.379272 + - 1.163135 + - - 1.567374 + - 1.629005 + - 0.073504 + - - 1.196587 + - 0.668692 + - -1.347428 + - - 0.097542 + - 0.147654 + - 1.454982 + - - -0.596752 + - -2.008033 + - 0.425729 + - - -0.474544 + - -1.288128 + - -1.192172 + - - -2.566342 + - -0.542517 + - 0.938661 + - - -2.81366 + - -0.481212 + - -0.815543 + - - -1.219686 + - 1.441285 + - -0.990924 + - - -1.624523 + - 1.772378 + - 0.705211 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index fb36febc37..21e7b291b7 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -92.25598241219622 + value: -92.25598241219619 class: ThermoData xyz_dict: coords: @@ -523,13 +523,77 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -93.5828986110738 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.429212 + - -0.579289 + - -0.18761 + - - 0.736027 + - 0.569426 + - 0.271644 + - - -0.682779 + - 0.604598 + - -0.265218 + - - -1.322803 + - -0.579978 + - 0.222325 + - - 0.845739 + - -1.323902 + - 0.001317 + - - 1.290916 + - 1.443637 + - -0.077511 + - - 0.702676 + - 0.601721 + - 1.370542 + - - -0.654297 + - 0.608114 + - -1.362147 + - - -1.201508 + - 1.509126 + - 0.081989 + - - -2.129993 + - -0.723153 + - -0.278405 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.47650515304873 + value: -90.4765051530487 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 1fb7d9f95c..820299558a 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.86358177891149 + value: 13.863581778911486 class: ThermoData xyz_dict: coords: @@ -359,6 +359,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.09818629301085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.663479 + - -3.7e-05 + - -0.0 + - - -0.6635 + - 7.0e-06 + - -2.0e-06 + - - 1.234647 + - 0.922469 + - 0.0 + - - 1.234586 + - -0.922581 + - 0.0 + - - -1.234606 + - 0.922551 + - -2.0e-06 + - - -1.234668 + - -0.922499 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index b593b502dc..402fc17f09 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -605,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.9572758991801362 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.462737 + - -0.560566 + - -0.245673 + - - 0.730678 + - 0.589973 + - 0.284412 + - - -0.682436 + - 0.602564 + - -0.293415 + - - -1.409039 + - -0.603103 + - 0.13443 + - - 2.341554 + - -0.685035 + - 0.245885 + - - 0.897983 + - -1.389074 + - -0.077821 + - - 1.243815 + - 1.511338 + - -0.012285 + - - 0.656397 + - 0.608613 + - 1.387699 + - - -0.602599 + - 0.57594 + - -1.383729 + - - -1.182981 + - 1.543471 + - -0.017281 + - - -1.721431 + - -0.502776 + - 1.095715 + - - -2.239047 + - -0.742481 + - -0.431065 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -685,7 +759,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.845587643476279 + value: -6.845587643476277 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index dc739189cf..12cc1eee6c 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.20332064905851 + value: 84.20332064905848 class: ThermoData xyz_dict: coords: @@ -146,7 +146,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.39614546029331 + value: 84.39614546029328 class: ThermoData xyz_dict: coords: @@ -234,7 +234,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 86.14778396646668 + value: 86.14778396646665 class: ThermoData xyz_dict: coords: @@ -360,6 +360,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 83.79182395414286 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.843348 + - 0.153381 + - -0.000517 + - - -0.610593 + - -0.025711 + - -0.000112 + - - 1.689308 + - -0.52191 + - 0.00064 + - - -0.962483 + - -0.5775 + - -0.885966 + - - -1.125789 + - 0.941542 + - -0.001843 + - - -0.962389 + - -0.574275 + - 0.887779 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -410,7 +454,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.74831363640281 + value: 84.74831363640278 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index 8dc36958b9..6e1b62be9c 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -91,7 +91,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 119.50595383434074 + value: 119.50595383434072 class: ThermoData xyz_dict: coords: @@ -319,6 +319,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 118.33119505749097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.944863 + - 0.0 + - -0.050245 + - - 0.4975 + - 1.0e-06 + - -0.015773 + - - 0.57517 + - -1.3e-05 + - 1.097963 + - - 1.008143 + - -0.909728 + - -0.366682 + - - 1.008145 + - 0.909734 + - -0.366664 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -364,7 +403,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 118.73184091615272 + value: 118.7318409161527 class: ThermoData xyz_dict: coords: @@ -403,7 +442,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 121.45164446903881 + value: 121.45164446903878 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index db59f78172..f60081b0df 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.600482413832186 + value: -9.600482413832182 class: ThermoData xyz_dict: coords: @@ -277,6 +277,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.395984848974015 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.25085 + - -0.103769 + - 0.0 + - - 0.002771 + - 0.022985 + - -0.0 + - - -1.220662 + - 0.005927 + - 0.0 + - - 2.152438 + - 0.470907 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -317,7 +351,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.567523635551933 + value: -7.5675236355519315 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index e7d51736f9..4446452701 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.791162671333836 + value: -20.791162671333833 class: ThermoData xyz_dict: coords: @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.78009133313842 + value: -25.78009133313841 class: ThermoData xyz_dict: coords: @@ -537,7 +537,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.81169328754827 + value: -40.81169328754826 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index f7d4ffbbf7..6e94a1aa32 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -185,7 +185,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.8007696931567025 + value: 3.8007696931567017 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index 0d6bbc7626..361eb830f4 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.7580499385266 + value: -61.75804993852658 class: ThermoData xyz_dict: coords: @@ -441,6 +441,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.86079017354574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.191317 + - -0.221648 + - -0.0 + - - -0.110713 + - 0.549502 + - -0.0 + - - -1.188945 + - -0.343831 + - 5.0e-06 + - - 2.040698 + - 0.467941 + - -6.0e-06 + - - 1.262528 + - -0.85615 + - -0.886175 + - - 1.262533 + - -0.856142 + - 0.886179 + - - -0.206795 + - 1.177904 + - 0.890383 + - - -0.206799 + - 1.177898 + - -0.890387 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index faca358ff6..70af8df1cf 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -98,7 +98,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.84812649486752 + value: -42.848126494867515 class: ThermoData xyz_dict: coords: @@ -214,7 +214,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -46.151171253423094 + value: -46.15117125342308 class: ThermoData xyz_dict: coords: @@ -237,6 +237,35 @@ calculated_data: - F - C - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.367425639955655 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.101726 + - -0.123606 + - 0.0 + - - -0.126127 + - 0.405739 + - 0.0 + - - -1.143708 + - -0.166155 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index 610348a14f..7172910c2a 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -236,6 +236,35 @@ calculated_data: - C - F - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.07101212262788 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.700954 + - 0.190969 + - 0.0 + - - -0.593414 + - -0.030655 + - 0.0 + - - 1.11518 + - -0.856524 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index 87cb71790e..8d2c26e2ae 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -196,6 +196,30 @@ calculated_data: symbols: - C - F + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.58598337617935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.766489 + - - 0.0 + - 0.0 + - -0.51219 + isotopes: + - 12 + - 19 + symbols: + - C + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 4c467f7a86..a228ff1c0e 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -130,7 +130,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.33485990252091 + value: 26.334859902520908 class: ThermoData xyz_dict: coords: @@ -202,7 +202,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.901518196459097 + value: 23.90151819645909 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index af2c92edba..4dd26ae888 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.790650061608567 + value: -24.79065006160856 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.779746513536804 + value: -25.779746513536796 class: ThermoData xyz_dict: coords: @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.03590529957683 + value: -24.035905299576825 class: ThermoData xyz_dict: coords: @@ -249,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.378781148316925 + value: -28.378781148316918 class: ThermoData xyz_dict: coords: @@ -277,6 +277,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.65816415877553 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.521696 + - - 0.0 + - -0.0 + - -0.678242 + - - 0.938614 + - -0.0 + - 1.114111 + - - -0.938614 + - -0.0 + - 1.114111 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 30a4efd7d3..addf29666e 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -100.51069957985496 + value: -100.51069957985493 class: ThermoData xyz_dict: coords: @@ -277,6 +277,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -114.63735030692668 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.3051 + - - -1.13758 + - 0.0 + - -0.209339 + - - 1.13758 + - 0.0 + - -0.209339 + - - 0.0 + - 0.0 + - 1.460731 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index e3083d11db..d0681df0c2 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -87.67388150961207 + value: -87.67388150961204 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index f842cec64c..0c474ca4d5 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -215,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.25543968343228 + value: -41.255439683432265 class: ThermoData xyz_dict: coords: @@ -277,6 +277,40 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.490547175206196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.696412 + - -0.427596 + - 0.0 + - - 1.593511 + - 0.333118 + - -0.0 + - - -1.036381 + - 0.078436 + - -0.0 + - - 0.746153 + - -1.522713 + - -0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index dd62e7cf23..cc24b22cc5 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -87.88852392747 + value: -87.88852392746998 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index 59b5fa223e..855d2a80a8 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -237,6 +237,35 @@ calculated_data: - C - H - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.233540344852974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.559529 + - -0.176427 + - 0.0 + - - 1.361511 + - 0.616324 + - 0.0 + - - -0.59187 + - 0.054195 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index ceb751e7ef..a3955f8ff9 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -216,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.00457293062643 + value: -31.004572930626423 class: ThermoData xyz_dict: coords: @@ -278,6 +278,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.013683312327316 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.008274 + - -0.209445 + - -0.000372 + - - -1.166081 + - 0.168402 + - 0.000553 + - - 1.162801 + - 0.152692 + - -0.003975 + - - 0.011556 + - -1.373747 + - 0.003761 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index dea088f4b1..e382da1351 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -249,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.726508903361925 + value: 51.72650890336191 class: ThermoData xyz_dict: coords: @@ -277,6 +277,40 @@ calculated_data: - N - C - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.53363821037093 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.082443 + - -0.12266 + - -0.0 + - - -0.238415 + - 0.037863 + - 0.0 + - - -1.412577 + - -0.006315 + - -0.0 + - - 1.449723 + - 0.774625 + - -0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 872d6bc733..5aae23f1d1 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.439762536771774 + value: 57.43976253677176 class: ThermoData xyz_dict: coords: @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.875989412700804 + value: 53.87598941270079 class: ThermoData xyz_dict: coords: @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 69.56258003744425 + value: 69.56258003744423 class: ThermoData xyz_dict: coords: @@ -605,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.08540212205886 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.099879 + - -1.2e-05 + - -0.0 + - - 0.758923 + - -2.0e-06 + - -0.0 + - - -0.126728 + - 1.178172 + - 0.0 + - - -1.403478 + - 0.737553 + - -0.0 + - - -1.403489 + - -0.737525 + - 0.0 + - - -0.126746 + - -1.178163 + - -0.0 + - - 2.66629 + - 0.924844 + - -0.0 + - - 2.666278 + - -0.924876 + - -0.0 + - - 0.217529 + - 2.202517 + - 0.0 + - - -2.295406 + - 1.349817 + - -0.0 + - - -2.295426 + - -1.349776 + - 0.0 + - - 0.217495 + - -2.202514 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index 5377f1d3ca..c70565e707 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -606,7 +606,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.3765499860785266 + value: 1.3765499860785262 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index b9a66076f1..de6051edac 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.73875941884245 + value: -47.738759418842434 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.95153505178194 + value: -43.951535051781924 class: ThermoData xyz_dict: coords: @@ -359,6 +359,50 @@ calculated_data: - O - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.20439535241522 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.721089 + - -0.173624 + - -0.0 + - - 0.658062 + - 0.387701 + - 0.0 + - - -0.658066 + - -0.387704 + - -0.0 + - - -1.721092 + - 0.173623 + - 0.0 + - - 0.54006 + - 1.490145 + - -0.0 + - - -0.540066 + - -1.490148 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index 5616504dc6..38ec5e3b21 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.998991593935543 + value: 25.998991593935536 class: ThermoData xyz_dict: coords: @@ -359,6 +359,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.84737650963675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.710284 + - 0.079762 + - 0.102961 + - - -0.710274 + - 0.079882 + - -0.102867 + - - 1.144231 + - 0.315302 + - -0.781986 + - - 1.057429 + - -0.835598 + - 0.381654 + - - -1.057436 + - -0.835184 + - -0.382501 + - - -1.144217 + - 0.314519 + - 0.782322 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index f5d10f490d..a808ca7a7b 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -523,6 +523,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.968122977131777 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.189858 + - 0.262403 + - 0.000822 + - - 0.858606 + - 0.69846 + - 0.000299 + - - -0.179889 + - -0.185669 + - -9.0e-05 + - - 0.16801 + - -1.484153 + - 5.3e-05 + - - -1.766274 + - 0.367822 + - -0.000649 + - - 2.672651 + - 0.595577 + - 0.829836 + - - 2.673362 + - 0.595814 + - -0.82768 + - - 0.612716 + - 1.678719 + - 0.000345 + - - -0.562721 + - -2.172938 + - -0.000464 + - - 1.145064 + - -1.737724 + - 0.00019 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -657,7 +721,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.591917857423766 + value: 22.591917857423763 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index 7073a0778b..ddf846df02 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -52,7 +52,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.56369485014655 + value: 54.56369485014653 class: ThermoData xyz_dict: coords: @@ -319,13 +319,52 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.02000126014412 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.59372 + - -0.027541 + - 0.083013 + - - -0.742431 + - 0.156392 + - -0.03315 + - - 1.023743 + - -0.901709 + - -0.203671 + - - 1.132895 + - 0.792492 + - -0.155919 + - - -1.151572 + - -0.781029 + - 0.029504 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 49.47641612302004 + value: 49.47641612302002 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index bd918e854c..678e351115 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -215,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.12165495154024 + value: 61.12165495154023 class: ThermoData xyz_dict: coords: @@ -277,6 +277,40 @@ calculated_data: - N - N - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.128792235011 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115039 + - -0.134664 + - -0.0 + - - -0.112511 + - 0.024388 + - 0.0 + - - -1.243378 + - 0.002454 + - -0.0 + - - 1.58591 + - 0.769565 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index 695c5eaa4a..4fa2bc462f 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -206,7 +206,7 @@ reference_data: uncertainty: 0.2 uncertainty_type: +|- units: kJ/mol - value: 362.4000000000001 + value: 362.40000000000015 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index dfed855db6..7123051033 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.170675968263208 + value: -22.170675968263204 class: ThermoData xyz_dict: coords: @@ -195,6 +195,30 @@ calculated_data: symbols: - Cl - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.587118571737935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.072934 + - - 0.0 + - 0.0 + - -1.209887 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 5409631ec8..154600368f 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -195,6 +195,30 @@ calculated_data: symbols: - F - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.78607095716202 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.090591 + - - 0.0 + - 0.0 + - -0.829489 + isotopes: + - 19 + - 1 + symbols: + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index 5fd451d5d5..06fd8b008e 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -300,7 +300,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.51291021009996 + value: 48.512910210099946 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index 3ae63134d8..a9acd89fb2 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.174326251922277 + value: -29.17432625192227 class: ThermoData xyz_dict: coords: @@ -215,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.565168028616398 + value: -28.56516802861639 class: ThermoData xyz_dict: coords: @@ -277,13 +277,47 @@ calculated_data: - O - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.408340607179138 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.714966 + - -0.13072 + - -0.02791 + - - 0.714966 + - 0.13072 + - -0.02791 + - - -1.029782 + - 0.649862 + - 0.446028 + - - 1.029782 + - -0.649862 + - 0.446028 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.63756897328316 + value: -30.637568973283155 class: ThermoData xyz_dict: coords: @@ -317,7 +351,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.629034380010516 + value: -30.62903438001051 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index 408055d2cc..c38e91246d 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.76986282452792 + value: -5.769862824527919 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.837592830693224 + value: -4.837592830693223 class: ThermoData xyz_dict: coords: @@ -242,7 +242,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.084644570929053 + value: -6.0846445709290515 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index f1fb52cf28..377fb640eb 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.35529456015919 + value: -30.355294560159184 class: ThermoData xyz_dict: coords: @@ -195,6 +195,30 @@ calculated_data: symbols: - O - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.32431336562956 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.113804 + - - 0.0 + - 0.0 + - -0.864342 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -225,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.30148906114389 + value: -30.301489061143883 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index c9ff9698e1..9d99f1037a 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.12875954720663 + value: -37.12875954720661 class: ThermoData xyz_dict: coords: @@ -278,6 +278,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.864200219733995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.11607 + - -0.018272 + - -0.0 + - - -0.13471 + - 0.422175 + - 0.0 + - - -1.157416 + - -0.172896 + - -0.0 + - - 1.110956 + - -0.99574 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 9feaf92595..2cad1b5647 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -196,6 +196,30 @@ calculated_data: symbols: - O - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.206428123301661 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.108845 + - - 0.0 + - 0.0 + - -0.866363 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index eb8922afa7..120566c071 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -285,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.9761752773599 + value: -8.976175277359896 class: ThermoData xyz_dict: coords: @@ -324,7 +324,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.247708198601137 + value: -11.247708198601133 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index 6e2ea7bbe0..651f4ee9e1 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -130,7 +130,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.8699980624049215 + value: -3.8699980624049206 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index 7824565850..65cb1fe3d4 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -277,6 +277,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.26307349066048 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.707332 + - 0.230032 + - 0.0 + - - -0.54764 + - -0.156297 + - 0.0 + - - 1.248659 + - -0.747243 + - -0.0 + - - -1.11024 + - 0.631977 + - -0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index e0be0d04d0..c3a27610ef 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -207,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 169.03725410282223 + value: 169.03725410282217 class: ThermoData xyz_dict: coords: @@ -318,6 +318,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 169.66652984870402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.623476 + - -0.035074 + - 0.0 + - - -0.61161 + - 0.130958 + - 0.0 + - - 1.073443 + - -1.031005 + - -0.0 + - - 1.223293 + - 0.875668 + - -0.0 + - - -1.157957 + - -0.686243 + - -0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index 81a2017240..b627b7276d 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 144.68988233548106 + value: 144.689882335481 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index 54984df43d..132dc2b04e 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -120,6 +120,35 @@ calculated_data: - O - Br - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.523644635997876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.462047 + - 0.123019 + - 0.0 + - - -0.404759 + - -0.006254 + - 0.0 + - - 1.734394 + - -0.805333 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -184,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.210408135686048 + value: -12.210408135686045 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index f7391b4d9f..b073f85d3f 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.37390897478299 + value: -19.37390897478298 class: ThermoData xyz_dict: coords: @@ -155,7 +155,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.300627558165424 + value: -19.300627558165417 class: ThermoData xyz_dict: coords: @@ -213,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.851230872628694 + value: -20.851230872628687 class: ThermoData xyz_dict: coords: @@ -236,6 +236,35 @@ calculated_data: - O - F - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.319793489844127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.700188 + - 0.122089 + - 0.0 + - - -0.72678 + - -0.017065 + - 0.0 + - - 0.932962 + - -0.820049 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index ec143d0143..20d334dc13 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.385268617848403 + value: -24.385268617848396 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index a4501d9af9..b05d984de7 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.54984038676336 + value: 84.54984038676334 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index b8ce9631de..cec4312eaf 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -80,7 +80,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 69.70949770466565 + value: 69.70949770466562 class: ThermoData xyz_dict: coords: @@ -352,7 +352,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 68.81580305268577 + value: 68.81580305268575 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index af46f850e8..a60bd97464 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -605,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.830611119391957 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.275961 + - -0.678241 + - -0.00025 + - - -1.0e-06 + - 0.124271 + - -5.0e-06 + - - -7.0e-06 + - 1.457256 + - -6.2e-05 + - - -1.275955 + - -0.678252 + - 0.000308 + - - 1.326329 + - -1.331851 + - -0.878906 + - - 1.326713 + - -1.331778 + - 0.878437 + - - 2.158775 + - -0.036504 + - -0.00047 + - - -0.924011 + - 2.025695 + - 0.000117 + - - 0.923992 + - 2.025703 + - -0.000288 + - - -2.158776 + - -0.036523 + - 0.000482 + - - -1.326705 + - -1.331857 + - -0.87833 + - - -1.326314 + - -1.331796 + - 0.879014 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index ebba4e3178..3bfa6b30d0 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.436861646076604 + value: -27.4368616460766 class: ThermoData xyz_dict: coords: @@ -351,7 +351,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.987474383883942 + value: -27.987474383883935 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index 8d6d794efc..29d39db84a 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.30630154242592 + value: 46.306301542425906 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 3c50899d15..8e3f870fd8 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -646,13 +646,92 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.048032948347597 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.65723 + - -1.403054 + - -2.5e-05 + - - -0.514689 + - 0.098293 + - -1.5e-05 + - - -1.58619 + - 0.90456 + - -3.0e-05 + - - 0.832816 + - 0.679121 + - 1.3e-05 + - - 1.984228 + - 6.6e-05 + - 3.2e-05 + - - -1.707732 + - -1.69691 + - -5.5e-05 + - - -0.178572 + - -1.84411 + - -0.880283 + - - -0.17862 + - -1.844116 + - 0.880257 + - - -2.596412 + - 0.511435 + - -5.1e-05 + - - -1.480018 + - 1.984091 + - -2.1e-05 + - - 0.868279 + - 1.766316 + - 1.8e-05 + - - 2.019591 + - -1.083398 + - 2.9e-05 + - - 2.937506 + - 0.515112 + - 5.3e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.47758668342336 + value: 24.477586683423354 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index 73ccd7b67d..4148f707d9 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -400,6 +400,55 @@ calculated_data: - N - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.8258719160547 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.195426 + - -0.589734 + - 4.0e-06 + - - 1.221924 + - 0.023728 + - -5.0e-06 + - - 9.0e-06 + - 0.831511 + - -1.0e-06 + - - -1.221926 + - 0.023759 + - -0.0 + - - -2.195443 + - -0.589679 + - 1.0e-06 + - - 1.7e-05 + - 1.481675 + - -0.88085 + - - 1.9e-05 + - 1.481672 + - 0.880851 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index 1d4d073f2c..a2ed3dd193 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.856963246306165 + value: -58.85696324630615 class: ThermoData xyz_dict: coords: @@ -605,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.86582481709385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.349882 + - -0.0 + - 0.985827 + - - 1.184382 + - -0.0 + - 0.306332 + - - 1.212737 + - -0.0 + - -1.080769 + - - 0.0 + - 0.0 + - -1.766762 + - - -1.212737 + - 0.0 + - -1.080769 + - - -1.184382 + - 0.0 + - 0.306332 + - - -2.349882 + - 0.0 + - 0.985827 + - - 0.0 + - -0.0 + - 1.028492 + - - 2.163697 + - -0.0 + - -1.597023 + - - -0.0 + - 0.0 + - -2.850074 + - - -2.163697 + - 0.0 + - -1.597023 + - - -0.0 + - -0.0 + - 2.109985 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 3da888b21c..af68c199f3 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.752295884716938 + value: -11.752295884716935 class: ThermoData xyz_dict: coords: @@ -359,6 +359,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.706383039052971 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.158028 + - -0.019973 + - -3.7e-05 + - - -0.670945 + - 0.086908 + - -0.000179 + - - 1.524594 + - -0.520658 + - 0.895174 + - - 1.524701 + - -0.52121 + - -0.894896 + - - 1.519086 + - 1.008533 + - -0.000332 + - - -0.914281 + - -1.234543 + - 0.000235 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 951ccd4dba..53a5249d1d 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -277,6 +277,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.45344804567124 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - -1.1e-05 + - -0.192617 + - - 0.341905 + - -0.946815 + - 0.311501 + - - -0.990856 + - 0.177291 + - 0.311593 + - - 0.649028 + - 0.769443 + - 0.31155 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index beaf0b150d..4e7be694c0 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.414099639358906 + value: 22.4140996393589 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.734822625378722 + value: 21.734822625378715 class: ThermoData xyz_dict: coords: @@ -318,6 +318,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.465877630338703 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.582325 + - -0.031534 + - -0.0 + - - -0.669384 + - 0.158502 + - -0.0 + - - 1.245516 + - 0.836212 + - 0.0 + - - 1.075644 + - -1.011587 + - 0.0 + - - -1.168603 + - -0.735154 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index a64308a597..f524490c93 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -246,7 +246,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.0269104311141 + value: -27.026910431114093 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index e5de6ff7d1..ae3b3556ae 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -319,6 +319,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.625058650285387 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.569387 + - 5.0e-06 + - -0.015438 + - - 0.79587 + - -1.8e-05 + - -0.004907 + - - -1.006089 + - -0.909417 + - -0.456775 + - - -0.87056 + - 0.000411 + - 1.052251 + - - -1.006053 + - 0.909113 + - -0.457455 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 805829ff66..b04e8f74c4 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.514453119103906 + value: -7.514453119103904 class: ThermoData xyz_dict: coords: @@ -523,6 +523,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.665925348475156 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.18962 + - -0.605775 + - 0.113578 + - - 1.270034 + - 0.073915 + - -0.028752 + - - 0.075207 + - 0.924081 + - -0.20833 + - - -1.065519 + - 0.419249 + - 0.43819 + - - -1.567749 + - -0.781159 + - -0.139245 + - - -0.090438 + - 1.05591 + - -1.287847 + - - 0.278797 + - 1.904659 + - 0.22608 + - - -1.831546 + - -0.632004 + - -1.194871 + - - -2.463865 + - -1.041204 + - 0.422 + - - -0.843003 + - -1.600026 + - -0.061425 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -593,7 +657,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.253247813543081 + value: -7.253247813543079 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index 90e29790c4..b6641b54e5 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -246,7 +246,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.654536687122622 + value: -8.65453668712262 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 23584c3266..6f6a28508e 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.669720575749 + value: -56.66972057574898 class: ThermoData xyz_dict: coords: @@ -318,6 +318,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.41369981879463 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.630815 + - 1.0e-06 + - 3.5e-05 + - - -0.758233 + - -1.0e-06 + - -3.0e-05 + - - 0.989356 + - 0.894225 + - -0.516088 + - - 0.989281 + - -0.000122 + - 1.032543 + - - 0.989352 + - -0.894102 + - -0.516299 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index 263a956459..ba9ac2142a 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -82.00417516095617 + value: -82.00417516095615 class: ThermoData xyz_dict: coords: @@ -441,6 +441,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -88.577977804479 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.362561 + - -0.40443 + - -0.00015 + - - 0.468244 + - 0.727326 + - -0.000528 + - - -0.839849 + - 0.431327 + - 0.000152 + - - -1.310586 + - -0.671902 + - 0.001027 + - - 1.201407 + - -1.01699 + - -0.888347 + - - 2.364656 + - 0.017186 + - -0.000826 + - - 1.20212 + - -1.015833 + - 0.888972 + - - -1.414676 + - 1.368447 + - -0.000224 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index afe168c30c..08b01be6f3 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -400,6 +400,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.2801091573783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.131582 + - -0.227265 + - -0.019202 + - - -0.023233 + - 0.592384 + - 0.003886 + - - -1.162618 + - -0.310092 + - 0.073869 + - - 1.967676 + - 0.476272 + - -0.026011 + - - 1.162725 + - -0.853217 + - -0.917995 + - - 1.188016 + - -0.857296 + - 0.87396 + - - -1.633869 + - -0.047121 + - -0.728167 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index 6701aa6806..15d31b7210 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.35071698782357 + value: -26.350716987823567 class: ThermoData xyz_dict: coords: @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.427367899056964 + value: -26.427367899056957 class: ThermoData xyz_dict: coords: @@ -339,7 +339,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.051740482426585 + value: -29.051740482426577 class: ThermoData xyz_dict: coords: @@ -441,6 +441,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.863888290876034 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.471718 + - -1.251895 + - 0.000233 + - - -0.632901 + - -0.055341 + - 2.9e-05 + - - -1.643112 + - 0.587106 + - -6.2e-05 + - - 0.534479 + - 0.759368 + - -0.000123 + - - 1.759507 + - 0.006617 + - -8.0e-06 + - - 1.839815 + - -0.613146 + - 0.893695 + - - 1.839797 + - -0.613447 + - -0.893504 + - - 2.526908 + - 0.779054 + - -0.000146 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index 61c29d948a..68b12d7a05 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.098764879225559 + value: -10.098764879225556 class: ThermoData xyz_dict: coords: @@ -308,7 +308,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.663398080838832 + value: -13.663398080838828 class: ThermoData xyz_dict: coords: @@ -455,7 +455,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.031495736360183 + value: -15.03149573636018 class: ThermoData xyz_dict: coords: @@ -504,7 +504,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.600685412949487 + value: -13.600685412949483 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index 775dbf52e0..a05cf6d027 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -289,7 +289,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.65620964857932 + value: -55.656209648579306 class: ThermoData xyz_dict: coords: @@ -823,7 +823,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.69718756235879 + value: -56.69718756235878 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 3bf9c1124a..637b8b9de6 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -278,6 +278,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.1773932178988 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-06 + - 4.1e-05 + - 0.0 + - - -0.949588 + - -0.51538 + - -0.0 + - - 0.028369 + - 1.080131 + - -0.0 + - - 0.921229 + - -0.56451 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -412,7 +446,7 @@ reference_data: CCCBDB: atomization_energy: class: ScalarQuantity - uncertainty: 0.7000000000000002 + uncertainty: 0.7000000000000003 uncertainty_type: +|- units: kJ/mol value: 1209.3 diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index e674ae409a..466fe8bf8e 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.84275596270407 + value: 42.842755962704054 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.338699461140294 + value: 42.33869946114028 class: ThermoData xyz_dict: coords: @@ -360,6 +360,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.95225913565181 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.62404 + - -0.013225 + - 7.3e-05 + - - -0.808003 + - 0.159123 + - 0.000759 + - - 0.965055 + - -0.583405 + - -0.87983 + - - 1.128388 + - 0.955362 + - 0.001651 + - - 0.96553 + - -0.586521 + - 0.877763 + - - -1.211155 + - -0.786553 + - -0.000786 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index b988480e00..87d3cb0e8b 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.4618393631486644 + value: -3.461839363148664 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index e5c39f6562..0b0ccbe032 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.43386422929278 + value: -108.43386422929275 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 9252fce5d6..f5a293f2b1 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 92.77515184421603 + value: 92.775151844216 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 92.94754107502267 + value: 92.94754107502264 class: ThermoData xyz_dict: coords: @@ -237,6 +237,35 @@ calculated_data: - C - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 93.36820426165927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.10991 + - - -0.996761 + - 0.0 + - -0.30544 + - - 0.996761 + - 0.0 + - -0.30544 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -272,7 +301,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 94.18189161609143 + value: 94.1818916160914 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index 9f23b34272..00e4a1b009 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.573325022744946 + value: 57.57332502274493 class: ThermoData xyz_dict: coords: @@ -182,7 +182,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.265068489451735 + value: 58.26506848945172 class: ThermoData xyz_dict: coords: @@ -250,7 +250,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.06460589885929 + value: 55.06460589885928 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 5ddcc4186a..6bcbea4e10 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -196,6 +196,30 @@ calculated_data: symbols: - C - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 140.28346442911416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.164001 + - - 0.0 + - 0.0 + - -0.964034 + isotopes: + - 12 + - 1 + symbols: + - C + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -250,7 +274,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 145.42789848185777 + value: 145.42789848185774 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index 8424d8eaf2..fce8541301 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -277,6 +277,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 261.21174935127925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9e-05 + - 0.000104 + - 0.0 + - - 0.076651 + - 1.090928 + - -0.0 + - - -0.982979 + - -0.478941 + - -0.0 + - - 0.906386 + - -0.611671 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index 0b01fbe3e7..9e88e56734 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.67941901627895 + value: 5.679419016278948 class: ThermoData xyz_dict: coords: @@ -454,7 +454,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.012365371363708 + value: 3.0123653713637073 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index e466161aed..ae2b6aef44 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -523,6 +523,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.28638414935730855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.775828 + - -0.298323 + - 0.178882 + - - -0.511808 + - 0.169022 + - -0.501906 + - - 1.102345 + - -0.536228 + - 0.04852 + - - 0.383059 + - 1.149557 + - 0.152878 + - - -1.633869 + - -0.368688 + - 1.25928 + - - -2.592124 + - 0.405473 + - -0.020606 + - - -2.080207 + - -1.280865 + - -0.188326 + - - -0.573748 + - 0.240168 + - -1.58392 + - - 0.876326 + - 1.89738 + - -0.4578 + - - 0.130275 + - 1.473734 + - 1.156995 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -593,7 +657,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.262330590144497 + value: 10.262330590144494 class: ThermoData xyz_dict: coords: @@ -657,7 +721,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.347890783401645 + value: 14.347890783401642 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index 85a37f2f44..f538e5b7d7 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -277,6 +277,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -76.20648641338155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.097366 + - 0.618293 + - -0.0 + - - -1.0e-06 + - -0.0 + - 0.0 + - - -1.084138 + - 0.641205 + - -0.0 + - - -0.013228 + - -1.259492 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index 4f0d3298eb..2ee378ca65 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -58,7 +58,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.016312507510403 + value: 22.0163125075104 class: ThermoData xyz_dict: coords: @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.24552439168794 + value: 21.245524391687933 class: ThermoData xyz_dict: coords: @@ -130,7 +130,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.270113897231457 + value: 21.27011389723145 class: ThermoData xyz_dict: coords: @@ -178,7 +178,31 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.914145753465476 + value: 19.91414575346547 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.612207 + - - 0.0 + - 0.0 + - -0.536102 + isotopes: + - 14 + - 16 + symbols: + - N + - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.756933154870783 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index 931beca24c..c58f655f35 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -196,6 +196,30 @@ calculated_data: symbols: - C - N + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 102.54917773177955 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.627405 + - - 0.0 + - 0.0 + - -0.538265 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 9f21a93ae6..a008ae472e 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.8703942551667 + value: -41.87039425516669 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 496fdaa27a..1b9541cb35 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -687,6 +687,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.4945668386794385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.292058 + - -1.084391 + - 1.5e-05 + - - 1.725738 + - -1.0e-06 + - -1.0e-06 + - - 2.292059 + - 1.084388 + - -1.4e-05 + - - 0.244397 + - -1.0e-06 + - -0.0 + - - -0.426518 + - -1.217996 + - 2.6e-05 + - - -1.817435 + - -1.2099 + - 2.7e-05 + - - -2.511312 + - 1.0e-06 + - -0.0 + - - -1.817434 + - 1.209901 + - -2.7e-05 + - - -0.426517 + - 1.217995 + - -2.6e-05 + - - 0.142013 + - -2.137262 + - 4.6e-05 + - - -2.358776 + - -2.148337 + - 4.7e-05 + - - -3.595197 + - 1.0e-06 + - -0.0 + - - -2.358774 + - 2.148338 + - -4.7e-05 + - - 0.142015 + - 2.137261 + - -4.6e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index 4cf8c80f50..88e866dbfc 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -243,7 +243,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.462270826240236 + value: 8.462270826240234 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 475d2440ad..ba0f7d234d 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.54131293076189 + value: -13.541312930761888 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index e6a2334718..c97a52d14f 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -155,7 +155,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 228.270917603679 + value: 228.27091760367895 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index b55597d33e..6df9f17363 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -250,7 +250,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.931437275263503 + value: 13.9314372752635 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index d46c136b5f..4d7f8e9dcb 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -213,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.609458294178472 + value: 11.609458294178468 class: ThermoData xyz_dict: coords: @@ -236,13 +236,42 @@ calculated_data: - Cl - N - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.22992851786709 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.121647 + - -0.064877 + - 0.0 + - - -0.833793 + - 0.525968 + - 0.0 + - - -1.570481 + - -0.326007 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.02416794308021 + value: 14.024167943080206 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index d31be5fd5e..be01368e17 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -277,6 +277,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.320122271366493 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.169125 + - -0.522606 + - 0.0 + - - -1.060893 + - 0.250834 + - -0.0 + - - 1.084833 + - 0.073334 + - -0.0 + - - 0.922185 + - 1.039204 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index 3366fec4ff..8d480c0cac 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.577051427802925 + value: 21.577051427802918 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index 41494dbf31..4e4bd92544 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -278,6 +278,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.764052592338716 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.536844 + - -0.04682 + - -0.0 + - - 0.738603 + - 0.012018 + - 0.0 + - - -1.043574 + - 0.073086 + - -0.873882 + - - -1.043575 + - 0.073085 + - 0.873882 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index 7227a0527b..0404bff577 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -283,7 +283,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.5661726274246113 + value: 2.5661726274246104 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 5307eab10e..48341f4061 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.39108079522807 + value: 28.391080795228063 class: ThermoData xyz_dict: coords: @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.427332376193977 + value: 22.42733237619397 class: ThermoData xyz_dict: coords: @@ -285,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.13385103995273 + value: 44.13385103995272 class: ThermoData xyz_dict: coords: @@ -501,7 +501,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.015379860560866 + value: 23.01537986056086 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 06eaba43ec..7644227fcc 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -605,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.56349899131708 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.350617 + - 0.0 + - 1.711086 + - - 0.695806 + - 0.0 + - 0.536189 + - - 1.397322 + - -0.0 + - -0.657889 + - - 0.696311 + - -0.0 + - -1.86333 + - - -0.696311 + - -0.0 + - -1.86333 + - - -1.397322 + - -0.0 + - -0.657889 + - - -0.695806 + - 0.0 + - 0.536189 + - - -1.350617 + - 0.0 + - 1.711086 + - - 2.479798 + - 0.0 + - -0.625203 + - - 1.242457 + - -0.0 + - -2.798612 + - - -1.242457 + - -0.0 + - -2.798612 + - - -2.479798 + - -0.0 + - -0.625203 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index 11b2e261b8..367549171e 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.435481462067017 + value: -15.435481462067013 class: ThermoData xyz_dict: coords: @@ -523,6 +523,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.984057362012003 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000489 + - -1.072274 + - -0.003147 + - - -1.038662 + - -0.064055 + - -0.001367 + - - -0.000556 + - 1.076092 + - 0.000666 + - - 1.038659 + - -0.063045 + - -0.001353 + - - -1.6696 + - -0.131092 + - -0.89369 + - - -1.669618 + - -0.134261 + - 0.890699 + - - -0.000868 + - 1.704318 + - 0.891405 + - - -0.000857 + - 1.707485 + - -0.887831 + - - 1.669671 + - -0.132636 + - 0.890721 + - - 1.669674 + - -0.129468 + - -0.893667 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index b7a58501e3..98f954e376 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -400,6 +400,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.914630761423682 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.73372 + - -0.371335 + - -3.4e-05 + - - 5.0e-06 + - 0.854913 + - 2.0e-06 + - - -0.733768 + - -0.371301 + - 1.4e-05 + - - 1.270288 + - -0.593627 + - 0.919334 + - - 1.270228 + - -0.593609 + - -0.919442 + - - -1.270286 + - -0.593568 + - 0.919418 + - - -1.270347 + - -0.593549 + - -0.919358 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index 614c79e309..9397efc59f 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.71882309203195 + value: 44.71882309203193 class: ThermoData xyz_dict: coords: @@ -250,7 +250,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.437838287120016 + value: 37.43783828712 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index 9e50b2ca0d..fe10f71ece 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -184,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 207.08880916461442 + value: 207.08880916461436 class: ThermoData xyz_dict: coords: @@ -236,6 +236,35 @@ calculated_data: - C - O - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 196.1776200410204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 7.0e-06 + - -0.0 + - 0.515164 + - - -2.0e-06 + - -0.0 + - -0.587857 + - - 1.7e-05 + - 0.0 + - 1.610273 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -300,7 +329,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 203.92887745253427 + value: 203.92887745253424 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 307a1bfc0e..81f27f27a8 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -277,6 +277,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 147.04194564025886 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.8e-05 + - -7.7e-05 + - -0.059641 + - - -0.035684 + - -0.945146 + - 0.196057 + - - 0.836256 + - 0.441488 + - 0.196242 + - - -0.800595 + - 0.503325 + - 0.196221 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index b17696504a..5016b072ad 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.264245211822826 + value: 7.264245211822824 class: ThermoData xyz_dict: coords: @@ -213,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.618523441017604 + value: 4.6185234410176035 class: ThermoData xyz_dict: coords: @@ -236,6 +236,35 @@ calculated_data: - F - O - F + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.228915631974473 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110046 + - 0.0 + - 0.266256 + - - -0.0 + - 0.0 + - -0.598585 + - - -1.110046 + - 0.0 + - 0.266256 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index 63d24abb62..8f3d508b85 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -213,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.21346893537683 + value: 34.21346893537682 class: ThermoData xyz_dict: coords: @@ -236,6 +236,35 @@ calculated_data: - O - O - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.97797839913817 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.079222 + - -0.0 + - 0.215264 + - - 0.0 + - 0.0 + - -0.430528 + - - -1.079222 + - -0.0 + - 0.215264 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index 83d15c3018..b667f5afee 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -249,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.11277793707438788 + value: -0.11277793707438785 class: ThermoData xyz_dict: coords: @@ -277,6 +277,40 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.0061593063572385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.523572 + - -0.300058 + - -0.119312 + - - 0.512909 + - 0.653074 + - 0.020156 + - - -1.09691 + - -0.133046 + - -0.00072 + - - 1.682096 + - -0.57854 + - 0.798189 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index f5b5c42f86..7b4f421122 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.1686393164185502 + value: 3.16863931641855 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index bd3e9f5d00..9e2e572490 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -564,6 +564,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.20511868268196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.172248 + - -0.75322 + - -0.0 + - - 1.197946 + - 0.648209 + - 0.0 + - - 9.4e-05 + - 1.367408 + - -0.0 + - - -1.197857 + - 0.648376 + - 0.0 + - - -1.172354 + - -0.753057 + - -0.0 + - - -0.000109 + - -1.557459 + - 0.0 + - - 2.152704 + - -1.249214 + - -0.0 + - - 2.150042 + - 1.187184 + - 0.0 + - - 0.00017 + - 2.456144 + - -0.0 + - - -2.149879 + - 1.187483 + - 0.0 + - - -2.152879 + - -1.248915 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -639,7 +708,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.82365675748335 + value: 58.823656757483334 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 23f88d055d..0935332e2c 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.85058405562733 + value: -14.850584055627326 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index 0ef3596373..bf67fcbfbe 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.182814182661815 + value: -34.18281418266181 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index ab0058addb..50fe8070ab 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -464,7 +464,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.965534576193406 + value: 27.9655345761934 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 7cba6ad041..472d64e77b 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -565,6 +565,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.36319074803079 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.223742 + - -0.771294 + - 0.0 + - - 1.211851 + - 0.630824 + - -0.0 + - - 4.0e-06 + - 1.321364 + - 0.0 + - - -1.211847 + - 0.630831 + - -0.0 + - - -1.223746 + - -0.771286 + - 0.0 + - - -4.0e-06 + - -1.396665 + - 0.0 + - - 2.1577 + - -1.322152 + - -0.0 + - - 2.150322 + - 1.175443 + - -0.0 + - - 8.0e-06 + - 2.405394 + - 0.0 + - - -2.150314 + - 1.175456 + - -0.0 + - - -2.157708 + - -1.322138 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -709,7 +778,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 92.62836617018671 + value: 92.62836617018668 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 2f0860a214..a97c7d4c63 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -963,7 +963,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.98305127138695 + value: 52.983051271386934 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 8c498d07f1..ef29151e93 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 287.93544298816124 + value: 287.9354429881611 class: ThermoData xyz_dict: coords: @@ -564,6 +564,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 260.60577835838353 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.268525 + - -0.821118 + - 0.0 + - - 1.212187 + - 0.611973 + - -0.0 + - - 0.000123 + - 1.295056 + - 0.0 + - - -1.212072 + - 0.612203 + - 0.0 + - - -1.268673 + - -0.820874 + - -0.0 + - - -0.000108 + - -1.191072 + - 0.0 + - - 2.183618 + - -1.397394 + - 0.0 + - - 2.172135 + - 1.119044 + - -0.0 + - - 0.000227 + - 2.377877 + - 0.0 + - - -2.171923 + - 1.119456 + - 0.0 + - - -2.18387 + - -1.396987 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index bb63f59ed9..ae76319a6f 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.936168004460455 + value: -48.93616800446044 class: ThermoData xyz_dict: coords: @@ -277,6 +277,40 @@ calculated_data: - O - Cl - Cl + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.82451077965247 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.0e-06 + - 0.503521 + - - -0.0 + - 1.0e-06 + - 1.675628 + - - -1.461586 + - 0.0 + - -0.488443 + - - 1.461586 + - 0.0 + - -0.488443 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 014f2de5ed..47739964ea 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.6432576928171614 + value: -0.6432576928171613 class: ThermoData xyz_dict: coords: @@ -810,6 +810,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.554192313562568 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.378075 + - -0.060686 + - 0.315428 + - - 0.806384 + - 1.181474 + - -0.208613 + - - -0.658147 + - 1.295562 + - 0.224542 + - - -1.456488 + - 0.064124 + - -0.228774 + - - -0.769505 + - -1.232716 + - 0.224537 + - - 0.699363 + - -1.247763 + - -0.208618 + - - 2.368377 + - -0.104313 + - 0.10249 + - - 0.856725 + - 1.234289 + - -1.313819 + - - 1.384509 + - 2.023227 + - 0.183323 + - - -1.097424 + - 2.210996 + - -0.18505 + - - -0.692544 + - 1.374752 + - 1.316606 + - - -2.480888 + - 0.109239 + - 0.153905 + - - -1.530767 + - 0.067414 + - -1.324185 + - - -1.287511 + - -2.105998 + - -0.185097 + - - -0.810774 + - -1.308643 + - 1.316597 + - - 1.201308 + - -2.137075 + - 0.183252 + - - 0.744778 + - -1.304735 + - -1.313826 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index bd6373d1a9..4391aea142 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -318,6 +318,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 127.12778282217113 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.118216 + - -3.0e-06 + - -3.0e-06 + - - -0.204691 + - -0.0 + - 5.0e-06 + - - -1.489537 + - 4.0e-06 + - -4.0e-06 + - - 1.690345 + - 0.926288 + - -7.0e-06 + - - 1.690343 + - -0.926295 + - -7.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -363,7 +402,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 134.18929002856464 + value: 134.1892900285646 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index f70d28bfbc..4c5e532c7f 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.77462628005091 + value: -59.774626280050896 class: ThermoData xyz_dict: coords: @@ -605,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.92468870987199 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.966195 + - -0.032849 + - 0.106424 + - - 0.676491 + - 0.750262 + - -0.129509 + - - -0.565895 + - -0.140189 + - -0.090919 + - - -1.740393 + - 0.522817 + - 0.137974 + - - -0.524488 + - -1.343549 + - -0.261329 + - - 2.031485 + - -0.87203 + - -0.586726 + - - 1.997704 + - -0.441521 + - 1.119015 + - - 2.839757 + - 0.608798 + - -0.031169 + - - 0.698808 + - 1.226033 + - -1.117901 + - - 0.570841 + - 1.561755 + - 0.598652 + - - -2.599569 + - -0.001069 + - 0.086448 + - - -1.785607 + - 1.524122 + - 0.21777 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index 0ba8af1412..d99b77fc05 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.291136885092502 + value: -23.291136885092495 class: ThermoData xyz_dict: coords: @@ -501,7 +501,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.99127536539749 + value: -25.991275365397485 class: ThermoData xyz_dict: coords: @@ -639,7 +639,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.920251074300854 + value: -24.920251074300847 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 98cc9310e8..a3d3726e63 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -482,6 +482,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.702492583178507 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.232773 + - -0.161574 + - -5.0e-06 + - - -0.136188 + - 0.452625 + - -1.5e-05 + - - -1.281189 + - -0.222807 + - 1.3e-05 + - - 1.182966 + - -1.252985 + - 5.8e-05 + - - 1.80619 + - 0.15482 + - 0.878469 + - - 1.806156 + - 0.15472 + - -0.878538 + - - -0.169565 + - 1.540969 + - -5.1e-05 + - - -2.240218 + - 0.282846 + - 1.0e-06 + - - -1.30117 + - -1.308812 + - 5.0e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -606,7 +665,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.66930326501364 + value: 8.669303265013639 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index bd6479632d..f868b0737d 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.91412840677476 + value: -43.91412840677475 class: ThermoData xyz_dict: coords: @@ -523,6 +523,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.6324160673356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.437648 + - -0.504741 + - -2.0e-06 + - - 0.540361 + - 0.728954 + - -0.00023 + - - -0.938673 + - 0.42183 + - 0.000309 + - - -1.411615 + - -0.686014 + - 0.000872 + - - 1.248851 + - -1.123698 + - 0.879254 + - - 1.248344 + - -1.12439 + - -0.87866 + - - 2.491656 + - -0.218513 + - -0.000418 + - - 0.733081 + - 1.371916 + - -0.870428 + - - 0.733575 + - 1.372597 + - 0.869356 + - - -1.599321 + - 1.318437 + - 0.000151 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 87f6a3b039..dc31b25670 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -82,7 +82,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.570833704694497 + value: 25.57083370469449 class: ThermoData xyz_dict: coords: @@ -524,6 +524,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.06618723801024 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.229114 + - -0.240015 + - -0.039437 + - - -0.083621 + - 0.550636 + - 0.038997 + - - -1.303043 + - -0.30247 + - -0.026098 + - - 1.294334 + - -0.969856 + - 0.773149 + - - 2.09601 + - 0.421678 + - 0.036124 + - - 1.301039 + - -0.786305 + - -0.98375 + - - -0.086645 + - 1.135473 + - 0.976015 + - - -0.114389 + - 1.303151 + - -0.759175 + - - -2.2629 + - 0.115789 + - -0.304058 + - - -1.284538 + - -1.322184 + - 0.341936 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index cda687a70a..a8e036b284 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.206702441053519 + value: -15.206702441053515 class: ThermoData xyz_dict: coords: @@ -465,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.682755222616244 + value: -26.682755222616237 class: ThermoData xyz_dict: coords: @@ -523,13 +523,77 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.69653812335415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.507293 + - 0.100442 + - 0.146882 + - - -0.149383 + - -0.041273 + - -0.488055 + - - 1.045349 + - 0.614273 + - 0.058113 + - - 0.827001 + - -0.788718 + - 0.24941 + - - -1.411927 + - 0.333323 + - 1.209711 + - - -2.07455 + - -0.829811 + - 0.051953 + - - -2.080506 + - 0.897589 + - -0.336455 + - - -0.149942 + - -0.266511 + - -1.554404 + - - 0.953404 + - 1.225175 + - 0.953834 + - - 1.872809 + - 0.872691 + - -0.598866 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.807643806828278 + value: -20.807643806828274 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index cf78869180..451c77f5a0 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.62174413405969 + value: 51.621744134059675 class: ThermoData xyz_dict: coords: @@ -400,6 +400,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.637670920595426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.236122 + - -0.000105 + - 0.000117 + - - -0.221105 + - -1.8e-05 + - 3.0e-05 + - - -1.422008 + - -1.1e-05 + - -2.6e-05 + - - 1.627888 + - -0.1 + - 1.016242 + - - 1.628037 + - 0.929774 + - -0.421426 + - - 1.627931 + - -0.830168 + - -0.5944 + - - -2.484038 + - 9.0e-06 + - -7.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -455,7 +504,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.823899035380826 + value: 46.82389903538082 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index 5b2e086706..0c24b4561d 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.05420873572582 + value: 35.054208735725815 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 9c5c984b7c..cfdf32ef19 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.0356660580653236 + value: 3.0356660580653227 class: ThermoData xyz_dict: coords: @@ -687,6 +687,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.019844044757793 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001933 + - -1.172007 + - -0.351596 + - - -1.161153 + - -0.450565 + - 0.173035 + - - -0.779841 + - 1.025637 + - -0.057651 + - - 0.776601 + - 1.028155 + - -0.057621 + - - 1.162681 + - -0.446813 + - 0.173043 + - - 0.003509 + - -2.148308 + - -0.075965 + - - -2.072369 + - -0.742999 + - -0.354749 + - - -1.323151 + - -0.62868 + - 1.251413 + - - -1.160949 + - 1.370384 + - -1.020632 + - - -1.200422 + - 1.673899 + - 0.713615 + - - 1.19505 + - 1.677753 + - 0.71368 + - - 1.15663 + - 1.374162 + - -1.020576 + - - 1.325254 + - -0.62442 + - 1.251419 + - - 2.074837 + - -0.736293 + - -0.354744 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index f84ff6dedd..45d06ffe85 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -50.6436153066515 + value: -50.64361530665148 class: ThermoData xyz_dict: coords: @@ -687,6 +687,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.77845625451043 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.304593 + - -0.589882 + - 0.622117 + - - -1.615428 + - 0.171435 + - -0.506162 + - - -0.091917 + - 1.043317 + - 0.018329 + - - 1.092737 + - -0.30629 + - -0.100958 + - - 2.493476 + - 0.079762 + - 0.325071 + - - 0.791631 + - -1.411125 + - -0.476306 + - - -3.215664 + - -1.06744 + - 0.247834 + - - -2.581031 + - 0.075733 + - 1.442869 + - - -1.650674 + - -1.370719 + - 1.013017 + - - -1.316294 + - -0.500776 + - -1.311047 + - - -2.258042 + - 0.949632 + - -0.922489 + - - 2.611651 + - 1.155108 + - 0.461117 + - - 3.199913 + - -0.281541 + - -0.424849 + - - 2.717844 + - -0.425548 + - 1.268474 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index 8e802629eb..d4e73ab786 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.80584882881102 + value: -48.80584882881101 class: ThermoData xyz_dict: coords: @@ -816,7 +816,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.44047259423921 + value: -58.440472594239196 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index 407c2b828e..829cedcd53 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -189.15188798283938 + value: -189.15188798283933 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index 8c6bcf7dca..ca132130d8 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.09277968437208 + value: 54.09277968437207 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.45916075452666 + value: 51.45916075452664 class: ThermoData xyz_dict: coords: @@ -401,7 +401,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.8645575828031 + value: 61.86455758280309 class: ThermoData xyz_dict: coords: @@ -523,6 +523,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.94532381458931 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.971547 + - -0.200026 + - 8.9e-05 + - - 1.878863 + - 0.165177 + - 9.4e-05 + - - 0.486191 + - 0.602911 + - 0.000107 + - - -0.486187 + - -0.602903 + - 6.2e-05 + - - -1.878861 + - -0.165173 + - 8.0e-05 + - - -2.971548 + - 0.200022 + - 7.6e-05 + - - 0.31003 + - 1.227368 + - -0.879416 + - - 0.310026 + - 1.227304 + - 0.879675 + - - -0.310026 + - -1.227359 + - 0.879584 + - - -0.310023 + - -1.227296 + - -0.879506 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 4991702fd1..5dbc50dbdf 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.81458473743768 + value: 33.81458473743766 class: ThermoData xyz_dict: coords: @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.32936235793674 + value: 28.329362357936734 class: ThermoData xyz_dict: coords: @@ -196,6 +196,30 @@ calculated_data: symbols: - S - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.933554280997583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.081774 + - - 0.0 + - 0.0 + - -1.266145 + isotopes: + - 32 + - 1 + symbols: + - S + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index 8a7febe6a2..a2f14ed09b 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -184,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.45899654413316 + value: -60.45899654413314 class: ThermoData xyz_dict: coords: @@ -300,7 +300,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.88059586596376 + value: -61.88059586596375 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 2e52b9d61c..8ac6d54324 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.9225165420048065 + value: 1.922516542004806 class: ThermoData xyz_dict: coords: @@ -196,6 +196,30 @@ calculated_data: symbols: - S - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.776573346781702 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.502398 + - - 0.0 + - 0.0 + - -0.995594 + isotopes: + - 32 + - 16 + symbols: + - S + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index 7c1339d83c..2ef48c3231 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -243,6 +243,40 @@ calculated_data: - O - O - O + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -98.52544791702164 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - -1.2e-05 + - - 0.0 + - 0.0 + - -1.432512 + - - -1.240582 + - 0.0 + - 0.716234 + - - 1.240582 + - 0.0 + - 0.716234 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index dfb9275f70..c1a20fc014 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -173.6090481930089 + value: -173.60904819300885 class: ThermoData xyz_dict: coords: @@ -259,7 +259,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -160.58494246585485 + value: -160.58494246585482 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index aada5b3693..4c81cff24d 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -158.92054348606368 + value: -158.92054348606365 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index c888767bab..0a6cfe813e 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -223.74319939160452 + value: -223.74319939160446 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -224.22792032852925 + value: -224.2279203285292 class: ThermoData xyz_dict: coords: @@ -207,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -219.88576261978233 + value: -219.88576261978227 class: ThermoData xyz_dict: coords: @@ -318,6 +318,45 @@ calculated_data: - F - F - F + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -228.31410005554994 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-05 + - 1.0e-06 + - 1.3e-05 + - - -0.164054 + - 0.275162 + - -1.287746 + - - -0.931015 + - 0.626518 + - 0.708296 + - - -0.106211 + - -1.309098 + - 0.189612 + - - 1.201279 + - 0.407415 + - 0.389837 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -363,7 +402,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -228.22265326933027 + value: -228.2226532693302 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index aaa9ac0852..02ebb909a6 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -681,7 +681,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.431907956715705 + value: -27.431907956715698 class: ThermoData xyz_dict: coords: @@ -769,13 +769,107 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.748043843220817 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.278225 + - -0.127914 + - 0.220422 + - - -0.886433 + - -0.226446 + - -0.396245 + - - -0.033276 + - -1.382669 + - 0.139139 + - - 1.429534 + - -1.060754 + - -0.176048 + - - 1.675496 + - 0.378538 + - 0.29165 + - - 0.119902 + - 1.307394 + - -0.070206 + - - -2.856841 + - -1.029604 + - -0.007583 + - - -2.216195 + - -0.019475 + - 1.306102 + - - -2.831292 + - 0.728248 + - -0.173228 + - - -0.97765 + - -0.317112 + - -1.482325 + - - -0.17107 + - -1.4612 + - 1.223679 + - - -0.349505 + - -2.332999 + - -0.303137 + - - 2.118451 + - -1.756526 + - 0.312268 + - - 1.598786 + - -1.131933 + - -1.255213 + - - 2.505091 + - 0.854008 + - -0.232148 + - - 1.870393 + - 0.419635 + - 1.36503 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.699434681962583 + value: -12.699434681962579 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index 93dc37a6ed..76dca45e91 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -493,7 +493,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.301099859627314 + value: -42.3010998596273 class: ThermoData xyz_dict: coords: @@ -769,6 +769,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.042989833674405 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.183012 + - -0.770156 + - 0.203444 + - - 1.258372 + - 0.697708 + - -0.220222 + - - -0.003368 + - 1.4487 + - 0.230701 + - - -1.261626 + - 0.691847 + - -0.220158 + - - -1.179432 + - -0.775659 + - 0.203494 + - - 0.003241 + - -1.400469 + - -0.283884 + - - 2.019187 + - -1.345371 + - -0.198649 + - - 1.215774 + - -0.845617 + - 1.303424 + - - 2.159388 + - 1.157975 + - 0.199302 + - - 1.346286 + - 0.743633 + - -1.311476 + - - -0.005756 + - 2.470528 + - -0.159973 + - - -0.003529 + - 1.530187 + - 1.32536 + - - -2.164749 + - 1.147923 + - 0.199413 + - - -1.349805 + - 0.737369 + - -1.311407 + - - -2.01294 + - -1.354749 + - -0.198574 + - - -1.211801 + - -0.851282 + - 1.303475 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index 00fd129138..9bfee1f699 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -493,7 +493,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.891886976326374 + value: -3.891886976326373 class: ThermoData xyz_dict: coords: @@ -769,6 +769,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.471332398901733 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.714753 + - 2.7e-05 + - -0.163114 + - - 0.981987 + - 1.28343 + - 0.255106 + - - -0.426177 + - 1.384094 + - -0.335033 + - - -1.513201 + - -2.1e-05 + - 0.176254 + - - -0.426137 + - -1.384101 + - -0.335042 + - - 0.982024 + - -1.2834 + - 0.255098 + - - 2.720977 + - 4.0e-05 + - 0.267283 + - - 1.845624 + - 3.2e-05 + - -1.253374 + - - 0.916012 + - 1.330501 + - 1.347373 + - - 1.562313 + - 2.155683 + - -0.068769 + - - -0.387564 + - 1.41595 + - -1.428715 + - - -0.932757 + - 2.290025 + - 0.004078 + - - -0.93269 + - -2.29005 + - 0.004063 + - - -0.387523 + - -1.415949 + - -1.428724 + - - 0.916051 + - -1.330479 + - 1.347365 + - - 1.562376 + - -2.155634 + - -0.068783 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -963,7 +1057,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.20115972807983 + value: -9.201159728079826 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index e05835cd87..c5cfb6476c 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.14971970154472 + value: -14.149719701544717 class: ThermoData xyz_dict: coords: @@ -769,6 +769,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.34900064652146 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.479903 + - 0.195831 + - 0.051781 + - - -1.01585 + - 0.009309 + - -0.354252 + - - -0.12259 + - 1.177813 + - 0.088991 + - - 1.620575 + - 0.573301 + - 0.028588 + - - 1.123228 + - -1.204892 + - -0.105984 + - - -0.368144 + - -1.255072 + - 0.230671 + - - -2.580395 + - 0.251183 + - 1.140532 + - - -2.896044 + - 1.114923 + - -0.369981 + - - -3.09436 + - -0.637911 + - -0.299425 + - - -0.958547 + - -0.059482 + - -1.44782 + - - -0.22009 + - 2.044666 + - -0.565953 + - - -0.360772 + - 1.48333 + - 1.111059 + - - 1.31437 + - -1.54866 + - -1.124299 + - - 1.730153 + - -1.794415 + - 0.581434 + - - -0.504529 + - -1.260474 + - 1.318076 + - - -0.831016 + - -2.164929 + - -0.164519 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index 632b48e9ce..3e826f6e40 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -646,6 +646,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.543744101698906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.003359 + - -1.253761 + - -0.00553 + - - -1.168456 + - -0.428573 + - 0.128923 + - - -0.730997 + - 0.995479 + - -0.227712 + - - 0.734934 + - 0.990811 + - 0.229197 + - - 1.165736 + - -0.433403 + - -0.134944 + - - -1.533557 + - -0.481013 + - 1.163501 + - - -1.950132 + - -0.816884 + - -0.529624 + - - -1.336822 + - 1.75989 + - 0.262925 + - - -0.790051 + - 1.155154 + - -1.308632 + - - 1.344379 + - 1.754931 + - -0.25739 + - - 0.794713 + - 1.144516 + - 1.310943 + - - 1.945256 + - -0.828968 + - 0.521848 + - - 1.531053 + - -0.482043 + - -1.169622 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index c163d2a5b5..151633b957 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -573,7 +573,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.850983659794583 + value: -18.850983659794576 class: ThermoData xyz_dict: coords: @@ -646,6 +646,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.299208274304227 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.278103 + - -0.716295 + - 0.272741 + - - 1.278139 + - 0.716289 + - -0.272706 + - - -0.058317 + - 1.344445 + - 0.134668 + - - -1.322547 + - 1.6e-05 + - -0.000103 + - - -0.058324 + - -1.344431 + - -0.13476 + - - 1.3576 + - -0.694567 + - 1.364355 + - - 2.120644 + - -1.300225 + - -0.10954 + - - 2.120653 + - 1.300207 + - 0.109655 + - - 1.35774 + - 0.69456 + - -1.364313 + - - -0.032015 + - 1.702977 + - 1.165491 + - - -0.349958 + - 2.169226 + - -0.515832 + - - -0.350038 + - -2.16921 + - 0.51571 + - - -0.031931 + - -1.70296 + - -1.165581 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index d1275b5474..958b2c0632 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -141,7 +141,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.411643010162921 + value: 15.411643010162917 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index 816ca83c2c..e8a6edc1ca 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -523,6 +523,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.536407638362402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.111903 + - -0.004846 + - 0.0 + - - -0.339292 + - 0.124766 + - -1.154173 + - - -1.330177 + - -0.142669 + - -0.0 + - - -0.339292 + - 0.124766 + - 1.154173 + - - -0.414438 + - 1.12823 + - -1.575038 + - - -0.326179 + - -0.609577 + - -1.958412 + - - -1.651476 + - -1.185846 + - -0.0 + - - -2.221285 + - 0.490391 + - -0.0 + - - -0.414438 + - 1.12823 + - 1.575038 + - - -0.326179 + - -0.609577 + - 1.958412 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index f9c3fdced3..88f3fa8a94 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -308,7 +308,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.986052296375465 + value: 25.98605229637546 class: ThermoData xyz_dict: coords: @@ -400,6 +400,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.630947510329436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8065 + - -0.740325 + - -4.6e-05 + - - 0.806714 + - 0.740141 + - -2.3e-05 + - - -0.870023 + - 0.00015 + - 0.00013 + - - 1.07975 + - -1.254448 + - 0.914065 + - - 1.07957 + - -1.25442 + - -0.914226 + - - 1.079932 + - 1.254185 + - -0.914188 + - - 1.080112 + - 1.254157 + - 0.914103 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index 1a14a1ea2c..13efa4a2f0 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.623946215976847 + value: 6.623946215976845 class: ThermoData xyz_dict: coords: @@ -423,6 +423,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.82989623082862 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.236791 + - -1.104174 + - -0.00341 + - - 0.27643 + - 0.062867 + - -0.006091 + - - -1.369371 + - -0.120077 + - -0.086263 + - - 0.867785 + - 1.271987 + - 0.030868 + - - 2.066888 + - -0.937759 + - 0.690978 + - - 1.656506 + - -1.230593 + - -1.006969 + - - 0.716736 + - -2.01856 + - 0.267883 + - - 0.292834 + - 2.099634 + - -0.000835 + - - 1.869267 + - 1.376614 + - 0.077632 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index 313dda7e90..d87f3b93c7 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.94075108770874 + value: 40.940751087708726 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 8a9409a2cd..89493c7622 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.492520123044777 + value: 11.492520123044773 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 5476bccd72..0fc496e180 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -250,7 +250,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.853590993480324 + value: 11.85359099348032 class: ThermoData xyz_dict: coords: @@ -278,6 +278,40 @@ calculated_data: - Cl - Cl - Cl + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.950571666833286 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9e-05 + - 0.000101 + - -0.266559 + - - 0.085186 + - -1.695863 + - 0.036955 + - - -1.511346 + - 0.77429 + - 0.037067 + - - 1.426125 + - 0.921843 + - 0.03705 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index 2b8b4b213a..5dac1d9374 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.79845880320121 + value: -111.79845880320119 class: ThermoData xyz_dict: coords: @@ -216,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.71662165239061 + value: -111.71662165239059 class: ThermoData xyz_dict: coords: @@ -278,6 +278,40 @@ calculated_data: - F - F - F + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -116.00953086921979 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 9.0e-06 + - -5.0e-06 + - 0.328273 + - - 1.101435 + - -0.614894 + - -0.073154 + - - -0.018198 + - 1.261311 + - -0.073133 + - - -1.083232 + - -0.64642 + - -0.073132 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index 40782ff0df..cc68864b55 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.3252471613624512 + value: -1.3252471613624508 class: ThermoData xyz_dict: coords: @@ -652,7 +652,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.284215242077992 + value: -7.28421524207799 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 683f255407..295b0b33e9 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -207,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.35083398138561 + value: -17.350833981385605 class: ThermoData xyz_dict: coords: @@ -363,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.329554889672156 + value: -20.32955488967215 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index 22aa8ef197..64b49b351b 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.114827361667297 + value: 10.114827361667293 class: ThermoData xyz_dict: coords: @@ -250,7 +250,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.061087874289298 + value: 6.061087874289297 class: ThermoData xyz_dict: coords: @@ -278,6 +278,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.551289731877905 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.172761 + - -0.121781 + - -2.0e-06 + - - -0.184663 + - 0.542629 + - 2.0e-06 + - - -1.126367 + - -0.280916 + - -1.0e-06 + - - 0.893155 + - -1.05505 + - -7.0e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index 829db64f34..ca94c615a4 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.63534002445666 + value: -36.635340024456646 class: ThermoData xyz_dict: coords: @@ -359,6 +359,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.88782848061741 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.177299 + - -0.168997 + - -0.0 + - - -0.106115 + - 0.343547 + - -0.0 + - - -1.229857 + - -0.227961 + - 0.0 + - - 2.036668 + - 0.498135 + - 0.0 + - - 1.352153 + - -1.244409 + - 0.0 + - - -0.099407 + - 1.482814 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index 507881ff2c..7c73acaf85 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -410,7 +410,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.059771275992193 + value: 4.059771275992192 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index 675d9065ba..bc7df12bbb 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.469006022397494 + value: 56.46900602239748 class: ThermoData xyz_dict: coords: @@ -318,6 +318,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.20180337868649 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.56649 + - -0.031077 + - -0.0 + - - -0.76585 + - 0.207502 + - 0.0 + - - 1.298182 + - 0.798047 + - -0.0 + - - 1.091092 + - -1.01772 + - 0.0 + - - -1.274925 + - -0.800542 + - -0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -363,7 +402,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.67929571017763 + value: 57.67929571017761 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index c1ee821c43..0e20f83aed 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.506989227542594 + value: 21.506989227542586 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.234342977223086 + value: 22.23434297722308 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index 93323227e7..726caf78b6 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -359,6 +359,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.1842068200503135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.648528 + - -0.27849 + - 0.000108 + - - 0.582754 + - 0.504486 + - 8.5e-05 + - - -1.057419 + - -0.106154 + - -0.00024 + - - 1.574613 + - -1.35837 + - -7.2e-05 + - - 2.63621 + - 0.167377 + - 0.000315 + - - 0.61535 + - 1.585327 + - 0.000259 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index e15af60acc..377b3b4b92 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -432,7 +432,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.196676761468525 + value: 7.196676761468523 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index e738d7e509..bebb063926 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.918970628405468 + value: -28.91897062840546 class: ThermoData xyz_dict: coords: @@ -277,7 +277,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.485028949316025 + value: -30.48502894931602 class: ThermoData xyz_dict: coords: @@ -359,6 +359,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.20146319264615 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.176301 + - -0.19931 + - -0.0 + - - 0.017915 + - 0.433799 + - -0.0 + - - -1.16139 + - -0.221083 + - 0.0 + - - 1.226681 + - -1.280439 + - -0.0 + - - 2.096215 + - 0.368818 + - 0.0 + - - -0.118443 + - 1.508995 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index 95c11128ab..e7fd9c5ece 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 72.13049058458625 + value: 72.13049058458624 class: ThermoData xyz_dict: coords: @@ -319,6 +319,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.99862794594516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.584774 + - -0.030326 + - 0.0 + - - -0.707829 + - 0.145134 + - 0.0 + - - 1.283407 + - 0.803991 + - -0.0 + - - 1.034109 + - -1.027557 + - -0.0 + - - -1.605 + - -0.456548 + - -0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 9874c0111f..09bbfb4278 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 98.618174049815 + value: 98.61817404981497 class: ThermoData xyz_dict: coords: @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 98.64736968860518 + value: 98.64736968860515 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 102.66580779475724 + value: 102.66580779475721 class: ThermoData xyz_dict: coords: @@ -351,7 +351,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 103.80852839423218 + value: 103.80852839423216 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 25d3a81b99..1c62810bc4 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -236,6 +236,35 @@ calculated_data: - O - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.6440763107292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.122239 + - - -0.757073 + - 0.0 + - -0.471245 + - - 0.757073 + - 0.0 + - -0.471245 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -358,7 +387,7 @@ reference_data: uncertainty: 0.1 uncertainty_type: +|- units: kJ/mol - value: 917.8000000000002 + value: 917.8000000000003 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index e81cc687ae..92f9b0c079 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -359,6 +359,50 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.909784200452148 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.663557 + - -0.0 + - 0.962738 + - - -1.662465 + - 0.0 + - -0.450873 + - - 0.663557 + - -0.0 + - 0.962738 + - - 1.662465 + - -0.0 + - -0.450873 + - - -1.217576 + - -0.0 + - 1.891183 + - - 1.217576 + - -0.0 + - 1.891183 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -409,7 +453,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.713476996790453 + value: 0.7134769967904527 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 3d80c12140..18f22e8c79 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -769,6 +769,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.011436270132767 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.664278 + - -1.306871 + - -0.05528 + - - -0.664391 + - -1.306819 + - 0.055222 + - - -1.496835 + - -0.049814 + - 0.106845 + - - -0.697366 + - 1.190725 + - -0.319038 + - - 0.697456 + - 1.190651 + - 0.319095 + - - 1.496823 + - -0.049929 + - -0.106856 + - - 1.195351 + - -2.253928 + - -0.10974 + - - -1.195539 + - -2.253835 + - 0.109649 + - - -2.379792 + - -0.167451 + - -0.532112 + - - -1.888693 + - 0.085334 + - 1.125043 + - - -1.242891 + - 2.101532 + - -0.054122 + - - -0.591188 + - 1.192263 + - -1.410534 + - - 0.591279 + - 1.192139 + - 1.410591 + - - 1.243054 + - 2.101429 + - 0.054228 + - - 1.888676 + - 0.085237 + - -1.125053 + - - 2.37978 + - -0.167666 + - 0.532082 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index 75edfad3c9..a43f354010 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -82.43465855704451 + value: -82.43465855704449 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index dd470d844b..2b8c1e4180 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.556903075584135 + value: -29.556903075584128 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.454788563277006 + value: -26.454788563277 class: ThermoData xyz_dict: coords: @@ -687,6 +687,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.439115318036706 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.948879 + - 1.111282 + - -0.097847 + - - -7.9e-05 + - -6.2e-05 + - 0.370253 + - - 1.436827 + - 0.265943 + - -0.097727 + - - -0.488087 + - -1.377473 + - -0.097693 + - - -1.968004 + - 0.943341 + - 0.262862 + - - -0.623228 + - 2.09144 + - 0.262942 + - - -0.986467 + - 1.15541 + - -1.192008 + - - -0.000103 + - 1.1e-05 + - 1.468221 + - - 2.122772 + - -0.506251 + - 0.263001 + - - 1.80101 + - 1.232429 + - 0.26312 + - - 1.493912 + - 0.276601 + - -1.191888 + - - -1.49984 + - -1.585439 + - 0.262918 + - - 0.166801 + - -2.176062 + - 0.263292 + - - -0.50725 + - -1.432263 + - -1.191845 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index 46af0d352a..3810e202f2 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -495,7 +495,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.156662997346885 + value: 24.15666299734688 class: ThermoData xyz_dict: coords: @@ -574,7 +574,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.365212940645783 + value: 15.36521294064578 class: ThermoData xyz_dict: coords: @@ -647,6 +647,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.676665367708257 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.271389 + - 0.680661 + - 0.10291 + - - 4.0e-06 + - -0.060654 + - -0.345194 + - - 1.271449 + - 0.680557 + - 0.102936 + - - -5.8e-05 + - -1.483371 + - 0.108066 + - - -1.291044 + - 1.700437 + - -0.291894 + - - -2.171717 + - 0.167524 + - -0.246752 + - - -1.320567 + - 0.738469 + - 1.194612 + - - 1.7e-05 + - -0.055677 + - -1.451206 + - - 1.291196 + - 1.700332 + - -0.291868 + - - 1.320608 + - 0.738362 + - 1.19464 + - - 2.171743 + - 0.167346 + - -0.246705 + - - -0.928131 + - -2.035512 + - 0.202966 + - - 0.927967 + - -2.035591 + - 0.20297 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index 41e8b6776c..abd628f722 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -717,7 +717,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.27440042747927 + value: -39.27440042747926 class: ThermoData xyz_dict: coords: @@ -810,6 +810,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.720086952428424 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.100197 + - 0.053347 + - 0.120878 + - - 0.758156 + - 0.671362 + - -0.284914 + - - -0.483456 + - -0.006804 + - 0.325323 + - - -1.749229 + - 0.802671 + - 0.011391 + - - -0.645104 + - -1.461468 + - -0.138434 + - - 2.215571 + - 0.042014 + - 1.209592 + - - 2.934728 + - 0.625871 + - -0.293214 + - - 2.203108 + - -0.975134 + - -0.23434 + - - 0.75332 + - 1.727872 + - 0.007991 + - - 0.664581 + - 0.660387 + - -1.378883 + - - -0.352138 + - -0.013914 + - 1.416506 + - - -1.665799 + - 1.830847 + - 0.375837 + - - -2.633282 + - 0.353993 + - 0.473855 + - - -1.926399 + - 0.846014 + - -1.06897 + - - -0.757336 + - -1.51097 + - -1.227457 + - - -1.534449 + - -1.917029 + - 0.306758 + - - 0.212732 + - -2.079442 + - 0.137195 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index bdab38210b..e68590aaaa 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -82,7 +82,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.631563230993844 + value: 22.631563230993837 class: ThermoData xyz_dict: coords: @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.68888514902165 + value: 21.688885149021647 class: ThermoData xyz_dict: coords: @@ -530,7 +530,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.971341294116485 + value: 21.971341294116478 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index 6b25c1ef33..582726e6ee 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.90214909157729 + value: 6.9021490915772885 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index ea41192ebb..cc90664fe7 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.321824739471054 + value: -29.321824739471047 class: ThermoData xyz_dict: coords: @@ -777,7 +777,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.94146310223158 + value: -29.941463102231573 class: ThermoData xyz_dict: coords: @@ -861,7 +861,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.652726626484395 + value: -28.652726626484387 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index c43b7078e5..6dd0c12585 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -647,6 +647,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.220082428676704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.889986 + - -0.134995 + - 0.011468 + - - 0.509538 + - 0.522172 + - -0.059941 + - - -0.646231 + - -0.487469 + - 0.025887 + - - -1.998612 + - 0.135048 + - -0.01019 + - - 2.019409 + - -0.68409 + - 0.949491 + - - 2.033366 + - -0.845022 + - -0.80911 + - - 2.688984 + - 0.608624 + - -0.050867 + - - 0.40606 + - 1.250008 + - 0.753551 + - - 0.417192 + - 1.090269 + - -0.992082 + - - -0.552595 + - -1.225057 + - -0.782245 + - - -0.525881 + - -1.072388 + - 0.956354 + - - -2.868828 + - -0.434056 + - -0.313569 + - - -2.161794 + - 1.125393 + - 0.399933 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index a6c612f541..a0844f5a0e 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -933,7 +933,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.77840944013069 + value: -49.77840944013067 class: ThermoData xyz_dict: coords: @@ -1056,6 +1056,135 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.9594200258962 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.843156 + - -0.352925 + - 3.3e-05 + - - 2.566743 + - 0.493168 + - -0.000103 + - - 1.283116 + - -0.344906 + - 3.2e-05 + - - 0.0 + - 0.493561 + - -8.4e-05 + - - -1.283115 + - -0.344906 + - 2.4e-05 + - - -2.566742 + - 0.493167 + - -7.0e-05 + - - -3.843154 + - -0.352927 + - 2.7e-05 + - - 3.889743 + - -0.998224 + - 0.882922 + - - 3.889734 + - -0.99852 + - -0.882638 + - - 4.739078 + - 0.274011 + - -7.6e-05 + - - 2.566212 + - 1.153115 + - 0.875941 + - - 2.566212 + - 1.152833 + - -0.876358 + - - 1.284209 + - -1.005793 + - -0.876619 + - - 1.284221 + - -1.005532 + - 0.876879 + - - 3.0e-06 + - 1.153982 + - -0.876951 + - - -2.0e-06 + - 1.154215 + - 0.876607 + - - -1.284209 + - -1.005558 + - 0.876852 + - - -1.284218 + - -1.005768 + - -0.876646 + - - -2.566211 + - 1.153072 + - 0.876006 + - - -2.566213 + - 1.152875 + - -0.876293 + - - -3.88974 + - -0.99847 + - -0.882682 + - - -3.889734 + - -0.998277 + - 0.882878 + - - -4.739077 + - 0.274009 + - -3.9e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index 055c83cefd..14384a6b02 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -933,6 +933,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.131507867918195 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.223157 + - -0.209802 + - -3.0e-06 + - - 1.892504 + - 0.548109 + - -3.5e-05 + - - 0.66839 + - -0.374749 + - -1.2e-05 + - - -0.668391 + - 0.374739 + - -1.2e-05 + - - -1.892505 + - -0.54812 + - -2.9e-05 + - - -3.223159 + - 0.209792 + - -6.0e-06 + - - 4.074646 + - 0.476269 + - -5.0e-05 + - - 3.31328 + - -0.850667 + - -0.88275 + - - 3.313295 + - -0.850565 + - 0.882816 + - - 1.847409 + - 1.206338 + - -0.8762 + - - 1.847399 + - 1.206394 + - 0.876087 + - - 0.714148 + - -1.033941 + - -0.876779 + - - 0.714161 + - -1.033916 + - 0.876772 + - - -0.714151 + - 1.033929 + - -0.87678 + - - -0.71416 + - 1.033908 + - 0.876771 + - - -1.847402 + - -1.206397 + - 0.876098 + - - -1.847408 + - -1.206355 + - -0.876189 + - - -3.313284 + - 0.850643 + - -0.882762 + - - -3.313295 + - 0.850568 + - 0.882804 + - - -4.074647 + - -0.476281 + - -4.0e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -1053,7 +1167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.83407622589662 + value: -39.8340762258966 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index c450b19df3..f88f88c247 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.7378300998185 + value: -48.73783009981849 class: ThermoData xyz_dict: coords: @@ -1179,6 +1179,150 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.796183443793296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.497624 + - -0.257752 + - -5.0e-06 + - - 3.190227 + - 0.539618 + - -4.5e-05 + - - 1.93908 + - -0.346221 + - -1.1e-05 + - - 0.625304 + - 0.44328 + - -2.0e-05 + - - -0.625306 + - -0.443291 + - -2.7e-05 + - - -1.939081 + - 0.346209 + - -1.1e-05 + - - -3.190228 + - -0.53963 + - -4.4e-05 + - - -4.497626 + - 0.257739 + - -1.4e-05 + - - 5.369281 + - 0.402514 + - -5.3e-05 + - - 4.568522 + - -0.901042 + - -0.882743 + - - 4.568536 + - -0.900931 + - 0.882814 + - - 3.164846 + - 1.198898 + - -0.876222 + - - 3.164839 + - 1.198975 + - 0.876074 + - - 1.965114 + - -1.006451 + - 0.876759 + - - 1.965099 + - -1.006497 + - -0.876748 + - - 0.600398 + - 1.103348 + - -0.876765 + - - 0.600388 + - 1.103348 + - 0.876725 + - - -0.600397 + - -1.103347 + - -0.876782 + - - -0.600391 + - -1.103372 + - 0.876708 + - - -1.965104 + - 1.006489 + - -0.876743 + - - -1.965113 + - 1.006435 + - 0.876763 + - - -3.164843 + - -1.198982 + - 0.876078 + - - -3.164843 + - -1.198916 + - -0.876217 + - - -4.568525 + - 0.901017 + - -0.882761 + - - -4.568537 + - 0.90093 + - 0.882796 + - - -5.369282 + - -0.402527 + - -5.3e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -1329,7 +1473,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.75681060882705 + value: -49.75681060882704 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index 938dde3abe..f9a1df2e09 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.673711587450416 + value: -27.67371158745041 class: ThermoData xyz_dict: coords: @@ -519,7 +519,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.456323370625594 + value: -27.456323370625586 class: ThermoData xyz_dict: coords: @@ -717,7 +717,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.86594367378226 + value: -37.865943673782255 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index d790fe7a1a..9e89cb8cf0 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -855,6 +855,125 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.435621851354986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.740085 + - 0.000188 + - -0.234481 + - - -2.245868 + - -0.000369 + - -0.567026 + - - -1.352213 + - 0.000932 + - 0.688491 + - - 0.125883 + - 0.000411 + - 0.368532 + - - 0.824268 + - -1.200277 + - 0.200399 + - - 2.177371 + - -1.203796 + - -0.130447 + - - 2.859332 + - -0.000633 + - -0.299132 + - - 2.177699 + - 1.203052 + - -0.132877 + - - 0.824593 + - 1.200567 + - 0.197975 + - - -4.348946 + - -0.000795 + - -1.142545 + - - -4.016282 + - -0.882053 + - 0.351548 + - - -4.016079 + - 0.883848 + - 0.349502 + - - -2.000605 + - 0.874359 + - -1.179343 + - - -2.00082 + - -0.876528 + - -1.177377 + - - -1.594881 + - 0.879401 + - 1.296909 + - - -1.595077 + - -0.876124 + - 1.298867 + - - 0.302544 + - -2.142814 + - 0.33598 + - - 2.70036 + - -2.146201 + - -0.251762 + - - 3.91333 + - -0.001034 + - -0.553267 + - - 2.700942 + - 2.145068 + - -0.256096 + - - 0.303124 + - 2.143517 + - 0.331649 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index 8436bacab0..39c4482a19 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 116.5501189942914 + value: 116.55011899429137 class: ThermoData xyz_dict: coords: @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 130.85418523243672 + value: 130.85418523243666 class: ThermoData xyz_dict: coords: @@ -523,6 +523,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 98.00438726096456 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.702334 + - -1.055541 + - 0.0 + - - -1.458336 + - 0.134793 + - -0.0 + - - -0.621909 + - 1.235462 + - -0.0 + - - 0.621899 + - 1.235463 + - 0.0 + - - 1.458334 + - 0.134801 + - 0.0 + - - 0.702339 + - -1.055537 + - -0.0 + - - -1.227776 + - -2.005234 + - 0.0 + - - -2.540618 + - 0.136549 + - -0.0 + - - 2.540616 + - 0.136564 + - 0.0 + - - 1.227787 + - -2.005227 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -593,7 +657,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 117.63023463545773 + value: 117.6302346354577 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index 141955e67e..dd2d4381e0 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -416,7 +416,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.625879777074733 + value: 22.625879777074726 class: ThermoData xyz_dict: coords: @@ -653,7 +653,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.716544874213277 + value: 17.716544874213273 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index 8f8dd97578..e1bba7555e 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -258,7 +258,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.356002776552758 + value: 13.356002776552755 class: ThermoData xyz_dict: coords: @@ -489,6 +489,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.585747738135595 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.700356 + - 1.31092 + - -0.015585 + - - 0.000225 + - -0.000144 + - 0.146266 + - - 1.485373 + - -0.049038 + - -0.020609 + - - -0.785229 + - -1.261961 + - -0.017397 + - - -1.697626 + - 1.296791 + - 0.435763 + - - -0.133439 + - 2.132447 + - 0.434049 + - - -0.842125 + - 1.574111 + - -1.079493 + - - 1.780559 + - -0.058405 + - -1.085526 + - - 1.973305 + - 0.821921 + - 0.428631 + - - 1.914908 + - -0.950538 + - 0.428023 + - - -1.779306 + - -1.182919 + - 0.434301 + - - -0.944256 + - -1.513555 + - -1.081672 + - - -0.273536 + - -2.119747 + - 0.43076 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index f5fbb66989..2a73951715 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -605,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='rocbsqb3',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.443794304705292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.960936 + - -0.078679 + - 4.1e-05 + - - 0.536359 + - 0.394263 + - 7.1e-05 + - - -0.53636 + - -0.394271 + - -2.4e-05 + - - -1.960937 + - 0.078671 + - 1.3e-05 + - - 2.020872 + - -1.169836 + - -0.000107 + - - 2.502013 + - 0.290437 + - 0.878752 + - - 2.502058 + - 0.290679 + - -0.87854 + - - 0.389777 + - 1.474352 + - 0.000181 + - - -0.389778 + - -1.47436 + - -0.000138 + - - -2.502037 + - -0.290495 + - -0.878662 + - - -2.502036 + - -0.290635 + - 0.878631 + - - -2.020872 + - 1.169828 + - 0.000101 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: From afcbd8d745a89806f151ac509f1071e7314f521b Mon Sep 17 00:00:00 2001 From: Duminda Date: Fri, 4 Dec 2020 22:18:38 -0500 Subject: [PATCH 58/75] Add BAcs for rocbs-qb3 --- input/quantum_corrections/data.py | 76 +++++++++++++++++++++++++++++++ 1 file changed, 76 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index c5daeaca7f..640d75b356 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -450,6 +450,48 @@ # Petersson-type bond additivity correction parameters pbac = { + "LevelOfTheory(method='rocbsqb3',software='gaussian')": { + 'Br-Br': 0.5459023684410926, + 'Br-C': 1.6880175039339052, + 'Br-Cl': 0.6430238565179285, + 'Br-O': 2.5332364103840685, + 'C#C': 3.6518896755945756, + 'C#N': 2.9991701621089106, + 'C#O': 2.6948600634276687, + 'C-C': 1.3743980755035654, + 'C-Cl': 1.5976047742949033, + 'C-F': 1.5519516640942919, + 'C-H': -0.28829911732846364, + 'C-N': 1.7623684648344635, + 'C-O': 1.1674043401348182, + 'C-S': 4.391566068641042, + 'C=C': 2.7960304965864884, + 'C=N': 1.399592783374536, + 'C=O': 1.4700000092717056, + 'C=S': 8.332410785829998, + 'Cl-Cl': 0.3714952534957081, + 'Cl-H': -0.44275714527927335, + 'Cl-N': 0.6675730396554761, + 'Cl-O': -2.7358215547462126, + 'F-F': 0.2631330258360582, + 'F-H': -0.3970074367194343, + 'F-O': 0.7429537205312434, + 'H-H': -0.7153824850415809, + 'H-N': -1.152866055140897, + 'H-O': -0.870968447426346, + 'H-S': 3.418937770591774, + 'N#N': 1.0576916510910601, + 'N-N': 2.70315198694763, + 'N-O': 1.2228818144648368, + 'N=N': 1.9934757883594856, + 'N=O': -0.3382281349604258, + 'O-O': -2.3301471848926423, + 'O-S': 1.723838873953347, + 'O=O': 0.22740779149060955, + 'O=S': 0.895208146126704, + 'S-S': 16.62982479071355 + }, + "LevelOfTheory(method='cbsqb3g16',software='gaussian')": { 'Br-Br': 0.525883778980206, 'Br-C': 2.638552554590472, @@ -995,6 +1037,40 @@ # Melius-type bond additivity correction parameters mbac = { + "LevelOfTheory(method='rocbsqb3',software='gaussian')": { + 'atom_corr': { + 'Br': 0.03904036302423157, + 'C': -1.3801052332379025, + 'Cl': 2.42678566597755, + 'F': -0.1055749728840959, + 'H': 1.8886550116298348, + 'N': 1.4721207316882416, + 'O': 0.9571012501600816, + 'S': -4.999999999999999 + }, + 'bond_corr_length': { + 'Br': 6.4548107079360985e-31, + 'C': 8.551648007629591, + 'Cl': 2.6700375750356007e-28, + 'F': 6.1785242624262615, + 'H': 0.27319280179792965, + 'N': 5.063721741414111, + 'O': 228.4002136125473, + 'S': 176.21550490582194 + }, + 'bond_corr_neighbor': { + 'Br': -0.26072964068001553, + 'C': 0.0013981279959048665, + 'Cl': -0.98895512854525, + 'F': 0.06585311430355327, + 'H': -0.012659727460053132, + 'N': -0.07257068897508039, + 'O': -0.21274805361406704, + 'S': -0.1675406902054009 + }, + 'mol_corr': 1.664152034704295 + }, + "LevelOfTheory(method='cbsqb3g16',software='gaussian')": { 'atom_corr': { 'Br': 0.5275236545716968, From b7bba69202eb9333b70858f22b8bd2afa99a7055 Mon Sep 17 00:00:00 2001 From: Duminda Date: Fri, 4 Dec 2020 22:33:34 -0500 Subject: [PATCH 59/75] add cbs-4m atom corrections --- input/quantum_corrections/data.py | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 640d75b356..c5b8ed96e8 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -73,6 +73,17 @@ # Atomic energies atom_energies = { + "LevelOfTheory(method='cbs4m',software='gaussian')": { + 'H': -0.505609171859168, + 'C': -37.78351034917818, + 'N': -54.52121869001108, + 'O': -74.99259168424035, + 'F': -99.64898587991902, + 'S': -397.6395035401215, + 'Cl': -459.6767909525926, + 'Br': -2572.6380679125614 + }, + "LevelOfTheory(method='rocbsqb3',software='gaussian')": { 'H': -0.5012888973826727, 'C': -37.78069790039499, From 84c854947a128db349e3de4f36aebb76b276a7c8 Mon Sep 17 00:00:00 2001 From: Duminda Date: Fri, 4 Dec 2020 23:24:52 -0500 Subject: [PATCH 60/75] Add cbs-4m to the database --- input/reference_sets/main/(E)-Diazene.yml | 38 ++++- .../main/(Methylamino)methyl.yml | 61 +++++++- .../main/(Methylthio)cyclopentane.yml | 113 ++++++++++++- .../main/(Methylthio)ethane.yml | 76 ++++++++- .../reference_sets/main/(R)-(-)-2-Butanol.yml | 89 +++++++++++ input/reference_sets/main/(Z)-2-Pentene.yml | 89 +++++++++++ .../main/1-(Methylthio)butane.yml | 106 ++++++++++++- input/reference_sets/main/1-Butanethiol.yml | 91 ++++++++++- input/reference_sets/main/1-Butene.yml | 74 +++++++++ input/reference_sets/main/1-Butyne.yml | 68 +++++++- input/reference_sets/main/1-Hydroxyethyl.yml | 56 ++++++- .../main/1-Methyl-1H-Pyrrole.yml | 81 +++++++++- .../main/1-Methylcyclopentene.yml | 94 +++++++++++ input/reference_sets/main/1-Methylethenyl.yml | 60 ++++++- input/reference_sets/main/1-Pentanethiol.yml | 108 ++++++++++++- input/reference_sets/main/1-Pentanol.yml | 104 ++++++++++++ input/reference_sets/main/1-Propanethiol.yml | 76 ++++++++- input/reference_sets/main/1-Propanol.yml | 76 ++++++++- input/reference_sets/main/1-Propenyl.yml | 56 ++++++- .../reference_sets/main/1-Propynyl anion.yml | 44 ++++++ input/reference_sets/main/1-Propynyl.yml | 44 ++++++ .../reference_sets/main/11-Dichloroethane.yml | 56 ++++++- .../reference_sets/main/11-Dichloroethene.yml | 44 ++++++ .../reference_sets/main/11-Difluoroethane.yml | 56 ++++++- .../reference_sets/main/11-Difluoroethene.yml | 44 ++++++ .../main/11-Dimethoxyethane.yml | 96 +++++++++++- .../main/111-Trichloroethane.yml | 54 +++++++ input/reference_sets/main/12-Butadiene.yml | 64 ++++++++ .../reference_sets/main/12-Butanediamine.yml | 106 ++++++++++++- .../reference_sets/main/12-Diaminopropane.yml | 89 +++++++++++ .../reference_sets/main/12-Dichloroethane.yml | 58 ++++++- .../main/12-Difluoroacetylene.yml | 8 +- .../reference_sets/main/12-Difluoroethane.yml | 58 ++++++- .../main/12-Dimethoxyethane.yml | 96 +++++++++++- .../reference_sets/main/12-Ethanedithiol.yml | 66 +++++++- .../main/12-Propadienyl anion.yml | 46 +++++- .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 68 +++++++- input/reference_sets/main/13-Butadiyne.yml | 4 +- .../main/13-Dithiane-2-thione.yml | 66 +++++++- .../reference_sets/main/13-Propanedithiol.yml | 81 +++++++++- input/reference_sets/main/135-Triazine.yml | 61 +++++++- input/reference_sets/main/135-Trioxane.yml | 80 +++++++++- .../reference_sets/main/14-Butanedithiol.yml | 96 +++++++++++- .../main/14-Difluorobenzene.yml | 76 ++++++++- input/reference_sets/main/14-Dioxane.yml | 84 ++++++++++ input/reference_sets/main/15-Hexadiene.yml | 94 +++++++++++ input/reference_sets/main/1H-124-Triazole.yml | 54 +++++++ input/reference_sets/main/1H-Imidazole.yml | 63 +++++++- input/reference_sets/main/1H-Pyrazole.yml | 59 +++++++ .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Bromoethanol.yml | 61 +++++++- input/reference_sets/main/2-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/2-Butyne.yml | 66 +++++++- .../reference_sets/main/2-Butynedinitrile.yml | 2 +- input/reference_sets/main/2-Chlorobutane.yml | 86 +++++++++- input/reference_sets/main/2-Chloroethanol.yml | 61 +++++++- input/reference_sets/main/2-Hydroxyethyl.yml | 56 ++++++- .../reference_sets/main/2-Methoxypropane.yml | 89 +++++++++++ .../main/2-Methyl-1-butanethiol.yml | 104 ++++++++++++ .../main/2-Methyl-1-propanamine.yml | 96 +++++++++++- .../main/2-Methyl-1-propanethiol.yml | 91 ++++++++++- .../main/2-Methyl-1-propanol.yml | 91 ++++++++++- .../main/2-Methyl-12-propanediamine.yml | 106 ++++++++++++- .../main/2-Methyl-2-(methylthio)propane.yml | 106 ++++++++++++- .../main/2-Methyl-2-butanethiol.yml | 110 ++++++++++++- .../main/2-Methyl-2-propanamine.yml | 100 +++++++++++- .../main/2-Methyl-2-propanethiol.yml | 91 ++++++++++- .../main/2-Methyl-2H-tetrazole.yml | 66 +++++++- .../main/2-Methylpropanamide.yml | 89 +++++++++++ .../reference_sets/main/2-Methylthiophene.yml | 76 ++++++++- input/reference_sets/main/2-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/2-Propanol.yml | 76 ++++++++- input/reference_sets/main/2-Propynyl.yml | 44 ++++++ .../main/22-Dimethyl-1-propanethiol.yml | 104 ++++++++++++ input/reference_sets/main/23-Butanedione.yml | 76 ++++++++- .../main/23-Dihydrothiophene.yml | 73 ++++++++- .../reference_sets/main/23-Dimethylbutane.yml | 116 +++++++++++++- .../main/25-Dihydrothiophene.yml | 69 ++++++++ .../main/3-Ethylsulphinyl-1-propene.yml | 105 ++++++++++++- .../main/3-Methyl-1-butanethiol.yml | 106 ++++++++++++- .../main/3-Methyl-2-butanethiol.yml | 106 ++++++++++++- .../main/3-Methyl-2-butanone.yml | 98 +++++++++++- .../main/3-Methylenepentane.yml | 106 ++++++++++++- .../reference_sets/main/3-Methylisoxazole.yml | 73 ++++++++- .../reference_sets/main/3-Methylthiophene.yml | 76 ++++++++- .../main/34-Dihydro-2H-pyran.yml | 84 ++++++++++ .../main/4-Methylene-2-oxetanone.yml | 68 +++++++- .../reference_sets/main/4-Methylthiazole.yml | 71 ++++++++- .../main/4-Thiazolecarbonitrile.yml | 61 +++++++- .../main/45-Dihydro-2-methyl-oxazole.yml | 81 +++++++++- .../reference_sets/main/5-Methylisoxazole.yml | 71 ++++++++- input/reference_sets/main/Acetaldehyde.yml | 51 +++++- input/reference_sets/main/Acetaldoxime.yml | 63 +++++++- input/reference_sets/main/Acetic acid.yml | 58 ++++++- input/reference_sets/main/Acetone.yml | 64 ++++++++ input/reference_sets/main/Acetonyl.yml | 61 +++++++- input/reference_sets/main/Acetyl chloride.yml | 51 +++++- input/reference_sets/main/Acetyl.yml | 44 ++++++ input/reference_sets/main/Acetylene.yml | 38 ++++- input/reference_sets/main/Adamantane.yml | 148 +++++++++++++++++- input/reference_sets/main/Allene.yml | 53 ++++++- input/reference_sets/main/Allyl.yml | 56 ++++++- input/reference_sets/main/Amidogen.yml | 31 +++- input/reference_sets/main/Aminomethyl.yml | 44 ++++++ input/reference_sets/main/Aminomethylium.yml | 46 +++++- input/reference_sets/main/Ammonia.yml | 34 ++++ input/reference_sets/main/Ammonium.yml | 39 +++++ input/reference_sets/main/Aniline.yml | 86 +++++++++- input/reference_sets/main/Anisole.yml | 94 +++++++++++ input/reference_sets/main/Azanide.yml | 33 +++- input/reference_sets/main/Benzaldehyde.yml | 90 ++++++++++- input/reference_sets/main/Benzene.yml | 76 ++++++++- input/reference_sets/main/Benzenethiol.yml | 79 ++++++++++ input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 84 ++++++++++ .../main/Bicyclo1.1.0butane.yml | 64 ++++++++ .../main/Bromine monochloride.yml | 24 +++ .../main/Bromine monofluoride.yml | 26 ++- .../reference_sets/main/Bromine monoxide.yml | 24 +++ .../main/Bromodifluoromethane.yml | 41 ++++- .../main/Bromotrichloromethane.yml | 39 +++++ .../main/Bromotrifluoromethane.yml | 41 ++++- input/reference_sets/main/Butanamide.yml | 93 ++++++++++- input/reference_sets/main/Carbon dioxide.yml | 29 ++++ .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 26 ++- input/reference_sets/main/Carbonic acid.yml | 44 ++++++ .../main/Carbonoxidesulfide.yml | 35 ++++- .../reference_sets/main/Chlorine fluoride.yml | 28 +++- .../reference_sets/main/Chlorine monoxide.yml | 26 ++- .../main/Chloro hypochlorite.yml | 29 ++++ input/reference_sets/main/Chlorobenzene.yml | 80 +++++++++- .../reference_sets/main/Chlorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Chloroethane.yml | 62 +++++++- input/reference_sets/main/Chloroform.yml | 45 +++++- input/reference_sets/main/Chloromethane.yml | 41 ++++- input/reference_sets/main/Chloromethyl.yml | 38 ++++- input/reference_sets/main/Chloromethylene.yml | 33 +++- .../main/Chlorooxy hypochlorite.yml | 34 ++++ .../main/Chlorotrifluoromethane.yml | 43 ++++- input/reference_sets/main/Cyanato.yml | 31 +++- input/reference_sets/main/Cyanic acid.yml | 38 ++++- input/reference_sets/main/Cyanide.yml | 24 +++ input/reference_sets/main/Cyclobutane.yml | 76 ++++++++- input/reference_sets/main/Cyclobutene.yml | 66 +++++++- input/reference_sets/main/Cyclobutylamine.yml | 84 ++++++++++ input/reference_sets/main/Cyclohexane.yml | 108 ++++++++++++- input/reference_sets/main/Cyclohexanone.yml | 103 +++++++++++- input/reference_sets/main/Cyclopentadiene.yml | 71 ++++++++- .../reference_sets/main/Cyclopentanamine.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentane.yml | 89 +++++++++++ .../reference_sets/main/Cyclopentanethiol.yml | 94 +++++++++++ input/reference_sets/main/Cyclopentene.yml | 79 ++++++++++ .../reference_sets/main/Cycloprop-1-enyl.yml | 46 +++++- .../reference_sets/main/Cycloprop-2-enyl.yml | 46 +++++- input/reference_sets/main/Cyclopropane.yml | 63 +++++++- .../main/Cyclopropanecarbonitrile.yml | 70 ++++++++- input/reference_sets/main/Cyclopropene.yml | 49 ++++++ .../main/Cyclopropenylidene.yml | 39 +++++ input/reference_sets/main/Diazenyl.yml | 33 +++- input/reference_sets/main/Diazynium.yml | 33 +++- input/reference_sets/main/Dibromine.yml | 28 +++- input/reference_sets/main/Dibromophosgene.yml | 40 ++++- input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 38 ++++- input/reference_sets/main/Dichloromethane.yml | 41 ++++- input/reference_sets/main/Dichloromethyl.yml | 34 ++++ .../reference_sets/main/Dichloromethylene.yml | 31 +++- .../reference_sets/main/Diethyl sulfoxide.yml | 98 +++++++++++- .../main/Diethylhydroxylamine.yml | 101 +++++++++++- input/reference_sets/main/Difluorine.yml | 26 ++- .../main/Difluorodichloromethane.yml | 45 +++++- .../reference_sets/main/Difluorodioxidane.yml | 40 ++++- .../reference_sets/main/Difluoromethylene.yml | 31 +++- .../reference_sets/main/Difluorophosgene.yml | 34 ++++ .../main/Dihydro-2-(3H)-thiophenone.yml | 74 +++++++++ .../main/Dihydro-3-(2H)-thiophenone.yml | 74 +++++++++ input/reference_sets/main/Dihydrogen.yml | 24 +++ .../reference_sets/main/Dimethoxymethane.yml | 83 +++++++++- .../main/Dimethyl disulfide.yml | 64 ++++++++ .../main/Dimethyl ester sulfurous acid.yml | 76 ++++++++- input/reference_sets/main/Dimethyl ether.yml | 59 +++++++ .../reference_sets/main/Dimethyl sulfate.yml | 83 +++++++++- .../reference_sets/main/Dimethyl sulfide.yml | 59 +++++++ .../main/Dimethyl sulfoxide.yml | 64 ++++++++ input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen dioxide.yml | 2 +- .../main/Dinitrogen pentoxide.yml | 49 ++++++ .../main/Dinitrogen tetraoxide.yml | 46 +++++- .../main/Dinitrogen trioxide.yml | 41 ++++- input/reference_sets/main/Dinitrogen.yml | 26 ++- input/reference_sets/main/Dioxidanide.yml | 29 ++++ input/reference_sets/main/Dioxidanyl.yml | 29 ++++ input/reference_sets/main/Dioxirane.yml | 41 ++++- input/reference_sets/main/Dioxygen.yml | 26 ++- input/reference_sets/main/Dioxymethyl.yml | 43 ++++- .../reference_sets/main/Disulfur monoxide.yml | 31 +++- input/reference_sets/main/Disulfur.yml | 32 +++- input/reference_sets/main/Ethane.yml | 54 +++++++ .../reference_sets/main/Ethanedithioamide.yml | 64 ++++++++ input/reference_sets/main/Ethanethiol.yml | 63 +++++++- input/reference_sets/main/Ethanol.yml | 61 +++++++- input/reference_sets/main/Ethenol.yml | 49 ++++++ input/reference_sets/main/Ethoxide.yml | 54 +++++++ input/reference_sets/main/Ethoxy.yml | 2 +- .../main/Ethoxyacetonitrile.yml | 81 +++++++++- input/reference_sets/main/Ethoxyethene.yml | 79 ++++++++++ input/reference_sets/main/Ethyl acetate.yml | 86 +++++++++- input/reference_sets/main/Ethyl bromide.yml | 56 ++++++- .../main/Ethyl methyl sulfite.yml | 93 ++++++++++- .../main/Ethyl propyl sulfide.yml | 104 ++++++++++++ input/reference_sets/main/Ethyl.yml | 51 +++++- input/reference_sets/main/Ethylbenzene.yml | 106 ++++++++++++- .../reference_sets/main/Ethylcyclobutane.yml | 106 ++++++++++++- input/reference_sets/main/Ethylene glycol.yml | 68 +++++++- input/reference_sets/main/Ethylene.yml | 46 +++++- input/reference_sets/main/Ethylenediamine.yml | 74 +++++++++ input/reference_sets/main/Ethylidene.yml | 50 +++++- input/reference_sets/main/Ethylidyne.yml | 43 ++++- input/reference_sets/main/Ethynol anion.yml | 4 +- input/reference_sets/main/Fluorobenzene.yml | 78 ++++++++- .../reference_sets/main/Fluorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Fluoroethane.yml | 56 ++++++- input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 31 +++- input/reference_sets/main/Fluoromethylene.yml | 29 ++++ .../reference_sets/main/Fluoromethylidyne.yml | 24 +++ input/reference_sets/main/Fluorooxidanyl.yml | 26 ++- input/reference_sets/main/Formaldehyde.yml | 40 ++++- input/reference_sets/main/Formate.yml | 36 ++++- input/reference_sets/main/Formic acid.yml | 41 ++++- input/reference_sets/main/Formyl anion.yml | 29 ++++ input/reference_sets/main/Formyl chloride.yml | 34 ++++ input/reference_sets/main/Formyl fluoride.yml | 36 ++++- input/reference_sets/main/Formyl.yml | 29 ++++ input/reference_sets/main/Formyloxidanyl.yml | 36 ++++- input/reference_sets/main/Fulminic acid.yml | 36 ++++- input/reference_sets/main/Fulvene.yml | 78 ++++++++- input/reference_sets/main/Furan.yml | 59 +++++++ input/reference_sets/main/Glyoxal.yml | 48 +++++- input/reference_sets/main/Hydrazine.yml | 46 +++++- .../main/Hydrazinecarbothioamide.yml | 66 +++++++- input/reference_sets/main/Hydrazino.yml | 45 +++++- input/reference_sets/main/Hydrazoic acid.yml | 36 ++++- .../reference_sets/main/Hydrogen bromide.yml | 26 ++- .../reference_sets/main/Hydrogen chloride.yml | 24 +++ .../reference_sets/main/Hydrogen cyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen fluoride.yml | 24 +++ .../main/Hydrogen isocyanide.yml | 2 +- .../reference_sets/main/Hydrogen peroxide.yml | 40 ++++- .../reference_sets/main/Hydrogen sulfide.yml | 29 ++++ input/reference_sets/main/Hydroxide.yml | 28 +++- input/reference_sets/main/Hydroxyformyl.yml | 36 ++++- input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 43 ++++- input/reference_sets/main/Hydroxymethyl.yml | 41 ++++- .../reference_sets/main/Hydroxymethylene.yml | 34 ++++ .../reference_sets/main/Hydroxymethylium.yml | 41 ++++- .../main/Hydroxyoxomethylium.yml | 34 ++++ input/reference_sets/main/Hypobromite.yml | 24 +++ .../reference_sets/main/Hypobromous acid.yml | 29 ++++ .../reference_sets/main/Hypochlorous acid.yml | 29 ++++ .../reference_sets/main/Hypoflorous acid.yml | 31 +++- input/reference_sets/main/Hypofluorite.yml | 24 +++ input/reference_sets/main/Imidogen.yml | 26 ++- input/reference_sets/main/Iminomethyl.yml | 34 ++++ input/reference_sets/main/Isobutene.yml | 74 +++++++++ input/reference_sets/main/Isocyanic acid.yml | 2 +- .../reference_sets/main/Isofulminic acid.yml | 2 +- input/reference_sets/main/Isoprene.yml | 79 ++++++++++ input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 51 +++++- .../main/Metadifluorobenzene.yml | 76 ++++++++- input/reference_sets/main/Methane.yml | 39 +++++ input/reference_sets/main/Methanethiol.yml | 48 +++++- input/reference_sets/main/Methanide.yml | 34 ++++ input/reference_sets/main/Methanimine.yml | 41 ++++- input/reference_sets/main/Methanol.yml | 44 ++++++ input/reference_sets/main/Methoxide.yml | 41 ++++- input/reference_sets/main/Methoxy.yml | 39 +++++ .../main/Methoxyacetonitrile.yml | 68 +++++++- input/reference_sets/main/Methyl bromide.yml | 39 +++++ input/reference_sets/main/Methyl fluoride.yml | 41 ++++- input/reference_sets/main/Methyl formate.yml | 54 +++++++ .../main/Methyl hydroperoxide.yml | 49 ++++++ input/reference_sets/main/Methyl nitrate.yml | 56 ++++++- input/reference_sets/main/Methyl nitrite.yml | 55 ++++++- .../main/Methyl propyl ether.yml | 93 ++++++++++- input/reference_sets/main/Methyl.yml | 36 ++++- .../main/Methylamidogen anion.yml | 44 ++++++ input/reference_sets/main/Methylamidogen.yml | 48 +++++- input/reference_sets/main/Methylamine.yml | 49 ++++++ .../main/Methylcyclopentane.yml | 104 ++++++++++++ .../main/Methylene fluoride.yml | 41 ++++- input/reference_sets/main/Methylene.yml | 35 ++++- .../reference_sets/main/Methyleneamidogen.yml | 40 ++++- input/reference_sets/main/Methylidyne.yml | 24 +++ input/reference_sets/main/Methylium.yml | 34 ++++ .../main/Methylperoxy anion.yml | 44 ++++++ input/reference_sets/main/Methylperoxy.yml | 46 +++++- input/reference_sets/main/Methylthiirane.yml | 68 +++++++- input/reference_sets/main/Nitrate.yml | 34 ++++ input/reference_sets/main/Nitric acid.yml | 39 +++++ input/reference_sets/main/Nitric oxide.yml | 30 +++- input/reference_sets/main/Nitrilomethyl.yml | 24 +++ input/reference_sets/main/Nitrite.yml | 31 +++- input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 29 ++++ input/reference_sets/main/Nitromethane.yml | 49 ++++++ input/reference_sets/main/Nitronium.yml | 31 +++- input/reference_sets/main/Nitrooxidanyl.yml | 36 ++++- .../reference_sets/main/Nitrosyl chloride.yml | 33 +++- .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 36 ++++- input/reference_sets/main/Nitroxyl.yml | 34 ++++ input/reference_sets/main/Nitryl chloride.yml | 36 ++++- input/reference_sets/main/Octasulfur.yml | 62 +++++++- .../main/Orthodifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Oxetane.yml | 66 +++++++- input/reference_sets/main/Oxirane.yml | 49 ++++++ input/reference_sets/main/Oxoethenyl.yml | 2 +- input/reference_sets/main/Oxomethylium.yml | 31 +++- input/reference_sets/main/Oxonium.yml | 36 ++++- .../reference_sets/main/Oxygen difluoride.yml | 29 ++++ input/reference_sets/main/Ozone.yml | 31 +++- .../main/Peroxyhypochlorous acid.yml | 36 ++++- .../main/Peroxynitrous acid.yml | 39 +++++ input/reference_sets/main/Phenide.yml | 71 ++++++++- input/reference_sets/main/Phenol.yml | 81 +++++++++- input/reference_sets/main/Phenoxy.yml | 76 ++++++++- input/reference_sets/main/Phenyl.yml | 71 ++++++++- input/reference_sets/main/Phenylethene.yml | 96 +++++++++++- input/reference_sets/main/Phenylium.yml | 71 ++++++++- input/reference_sets/main/Phosgene.yml | 36 ++++- input/reference_sets/main/Piperidine.yml | 101 +++++++++++- .../reference_sets/main/Propadienylidene.yml | 39 +++++ input/reference_sets/main/Propanamide.yml | 76 ++++++++- input/reference_sets/main/Propane.yml | 71 ++++++++- input/reference_sets/main/Propene.yml | 61 +++++++- input/reference_sets/main/Propionaldehyde.yml | 64 ++++++++ input/reference_sets/main/Propyl.yml | 64 ++++++++ input/reference_sets/main/Propylene oxide.yml | 70 ++++++++- input/reference_sets/main/Propyne.yml | 51 +++++- input/reference_sets/main/Propynylidene.yml | 39 +++++ input/reference_sets/main/Pyridine.yml | 69 ++++++++ input/reference_sets/main/Pyrrolidine.yml | 2 +- .../main/S-Ethyl thioacetate.yml | 86 +++++++++- .../main/S-Isopropyl thioacetate.yml | 103 +++++++++++- input/reference_sets/main/Succinic acid.yml | 84 ++++++++++ input/reference_sets/main/Succinonitrile.yml | 68 +++++++- input/reference_sets/main/Sulfanyl.yml | 26 ++- .../main/Sulfur Hexafluoride.yml | 49 ++++++ input/reference_sets/main/Sulfur dioxide.yml | 33 +++- input/reference_sets/main/Sulfur monoxide.yml | 26 ++- input/reference_sets/main/Sulfur trioxide.yml | 36 ++++- input/reference_sets/main/Sulfuric acid.yml | 51 +++++- .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 39 +++++ .../main/Tetrafluoroethylene.yml | 44 ++++++ .../main/Tetrafluoromethane.yml | 45 +++++- .../main/Tetrahydro-2-methylthiophene.yml | 100 +++++++++++- .../main/Tetrahydro-2H-pyran.yml | 96 +++++++++++- .../main/Tetrahydro-2H-thiopyran.yml | 96 +++++++++++- .../main/Tetrahydro-3-methylthiophene.yml | 98 +++++++++++- input/reference_sets/main/Tetrahydrofuran.yml | 79 ++++++++++ .../main/Tetrahydrothiophene.yml | 79 ++++++++++ .../main/Tetramethylthiourea.yml | 116 +++++++++++++- input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thiirane.yml | 49 ++++++ input/reference_sets/main/Thioacetamide.yml | 61 +++++++- input/reference_sets/main/Thiophene.yml | 61 +++++++- input/reference_sets/main/Thiourea.yml | 56 ++++++- input/reference_sets/main/Toluene.yml | 89 +++++++++++ input/reference_sets/main/Trichloromethyl.yml | 36 ++++- input/reference_sets/main/Trifluoromethyl.yml | 38 ++++- input/reference_sets/main/Trimethylamine.yml | 83 +++++++++- .../reference_sets/main/Trimethylthiirane.yml | 94 +++++++++++ input/reference_sets/main/Trioxidane.yml | 41 ++++- input/reference_sets/main/Trioxidanyl.yml | 38 ++++- input/reference_sets/main/Vinoxide.yml | 44 ++++++ input/reference_sets/main/Vinoxy.yml | 44 ++++++ input/reference_sets/main/Vinyl anion.yml | 45 +++++- input/reference_sets/main/Vinyl bromide.yml | 48 +++++- input/reference_sets/main/Vinyl chloride.yml | 44 ++++++ input/reference_sets/main/Vinyl ether.yml | 71 ++++++++- input/reference_sets/main/Vinyl fluoride.yml | 46 +++++- input/reference_sets/main/Vinyl.yml | 39 +++++ input/reference_sets/main/Vinylidene.yml | 40 ++++- input/reference_sets/main/Water.yml | 31 +++- .../main/cis-12-Dichloroethene.yml | 44 ++++++ input/reference_sets/main/cyclohexene.yml | 94 +++++++++++ input/reference_sets/main/iso-Butane.yml | 88 ++++++++++- input/reference_sets/main/iso-Butyl.yml | 81 +++++++++- input/reference_sets/main/iso-Pentane.yml | 101 +++++++++++- input/reference_sets/main/iso-Propyl.yml | 66 +++++++- input/reference_sets/main/meta-Xylene.yml | 2 +- input/reference_sets/main/n-Butane.yml | 88 ++++++++++- input/reference_sets/main/n-Butyl.yml | 79 ++++++++++ input/reference_sets/main/n-Heptane.yml | 131 +++++++++++++++- input/reference_sets/main/n-Hexane.yml | 114 ++++++++++++++ input/reference_sets/main/n-Octane.yml | 148 +++++++++++++++++- input/reference_sets/main/n-Pentane.yml | 103 +++++++++++- .../reference_sets/main/n-Propyl benzene.yml | 119 ++++++++++++++ input/reference_sets/main/neo-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/o-Benzyne.yml | 70 ++++++++- input/reference_sets/main/sec-Butyl.yml | 81 +++++++++- input/reference_sets/main/t-Butyl.yml | 83 +++++++++- input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 409 files changed, 23338 insertions(+), 390 deletions(-) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 2dd8fed63b..c8250c0a60 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.355478338135676 + value: 48.35547833813566 class: ThermoData xyz_dict: coords: @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.53000981324568 + value: 48.53000981324567 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - N - N - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.0433258512919 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.184816 + - -0.657973 + - -0.0 + - - 0.594201 + - 0.17445 + - 0.0 + - - -0.594201 + - -0.17445 + - 0.0 + - - -1.184816 + - 0.657973 + - -0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index 6fc5b74431..2b489ce396 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -424,6 +424,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.96565294639645 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.19991 + - -0.191323 + - -0.044074 + - - -0.094739 + - 0.4726 + - 0.07371 + - - -1.272325 + - -0.265135 + - -0.099958 + - - 1.42916 + - -0.507023 + - -1.05983 + - - 1.208388 + - -1.06788 + - 0.592491 + - - 1.980476 + - 0.477294 + - 0.295662 + - - -0.120107 + - 1.429106 + - -0.21228 + - - -2.195361 + - 0.278907 + - -0.032369 + - - -1.255077 + - -1.278079 + - 0.257408 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -489,7 +548,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.84285904994293 + value: 35.84285904994292 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 5b56a3dc4f..1dcbd8c27f 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -783,13 +783,122 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.96749096478383 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.633589 + - -0.489355 + - -0.014495 + - - 1.26368 + - 0.604457 + - 0.448895 + - - 0.012004 + - 0.132551 + - -0.791058 + - - -1.209931 + - 1.072472 + - -0.651425 + - - -2.035612 + - 0.483141 + - 0.527348 + - - -1.618308 + - -1.0212 + - 0.627857 + - - -0.613198 + - -1.254999 + - -0.530719 + - - 2.932259 + - -0.318318 + - -1.040439 + - - 2.37514 + - -1.530415 + - 0.119051 + - - 3.467524 + - -0.254156 + - 0.63396 + - - 0.458928 + - 0.20302 + - -1.773477 + - - -1.78339 + - 1.01462 + - -1.569817 + - - -0.927649 + - 2.10424 + - -0.490531 + - - -3.097113 + - 0.592435 + - 0.349011 + - - -1.795553 + - 0.998606 + - 1.447385 + - - -2.471192 + - -1.681955 + - 0.546446 + - - -1.134588 + - -1.206984 + - 1.576445 + - - -1.144364 + - -1.559639 + - -1.427373 + - - 0.116874 + - -2.017066 + - -0.295869 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.286444347390884 + value: -28.286444347390876 class: ThermoData xyz_dict: coords: @@ -1116,7 +1225,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.208548253922281 + value: -15.208548253922277 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index de81309aa7..f5bba7bc63 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.623110993742417 + value: -14.623110993742413 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.34983842218679 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.845009 + - -0.548435 + - 0.275919 + - - 0.942884 + - 0.432492 + - -0.494027 + - - -0.705771 + - 0.662325 + - 0.240804 + - - -1.476728 + - -0.931377 + - -0.152535 + - - 1.971047 + - -0.219389 + - 1.299513 + - - 2.82125 + - -0.604311 + - -0.194583 + - - 1.420839 + - -1.544801 + - 0.286406 + - - 0.828798 + - 0.119349 + - -1.524416 + - - 1.393457 + - 1.417273 + - -0.501093 + - - -1.473721 + - -1.106293 + - -1.220423 + - - -0.982529 + - -1.749225 + - 0.352259 + - - -2.502536 + - -0.884201 + - 0.18882 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index 491ee98b18..9622cd854c 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -74.37889206632383 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.796658 + - 0.6863 + - 0.005703 + - - -0.476426 + - -0.007287 + - -0.342113 + - - -0.443267 + - -1.335007 + - 0.235604 + - - 0.730779 + - 0.721389 + - 0.246332 + - - 2.048996 + - 0.012122 + - -0.107552 + - - -1.912879 + - 0.715475 + - 1.082121 + - - -2.640284 + - 0.147682 + - -0.415419 + - - -1.814132 + - 1.69807 + - -0.38166 + - - -0.366268 + - -0.06635 + - -1.421209 + - - -1.134755 + - -1.891647 + - -0.145949 + - - 0.607522 + - 0.746394 + - 1.323008 + - - 0.740071 + - 1.743137 + - -0.118085 + - - 2.21083 + - 0.017858 + - -1.181025 + - - 2.892636 + - 0.503513 + - 0.363994 + - - 2.002247 + - -1.013505 + - 0.228967 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 224a5dc898..d94c1e2edf 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.335185519584712 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0254 + - -0.696019 + - 0.087506 + - - 1.281922 + - 0.617508 + - 0.150992 + - - 0.018344 + - 0.845145 + - -0.151373 + - - -1.018653 + - -0.148486 + - -0.618659 + - - -2.135775 + - -0.318057 + - 0.438409 + - - 2.423652 + - -0.949413 + - 1.065859 + - - 1.399322 + - -1.512685 + - -0.242127 + - - 2.867887 + - -0.618989 + - -0.59392 + - - 1.87826 + - 1.449089 + - 0.485484 + - - -0.353454 + - 1.85053 + - -0.043641 + - - -1.461933 + - 0.211173 + - -1.543014 + - - -0.573801 + - -1.111058 + - -0.83004 + - - -2.605541 + - 0.635852 + - 0.652329 + - - -2.900311 + - -1.001874 + - 0.086272 + - - -1.721797 + - -0.706525 + - 1.361263 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index a02865a2e6..9fa37efcf5 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -747,13 +747,117 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.18690158841537 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.087211 + - -0.579374 + - 0.166478 + - - 1.77971 + - 0.175781 + - 0.473839 + - - 0.871739 + - 0.270493 + - -0.7646 + - - -0.446991 + - 1.020837 + - -0.491046 + - - -1.59474 + - 0.176421 + - 0.643154 + - - -2.208618 + - -1.14759 + - -0.433358 + - - 3.71886 + - -0.634075 + - 1.046094 + - - 3.644273 + - -0.080074 + - -0.619445 + - - 2.875214 + - -1.592174 + - -0.159961 + - - 2.014048 + - 1.178522 + - 0.819135 + - - 1.245425 + - -0.325846 + - 1.271208 + - - 1.402039 + - 0.797703 + - -1.553485 + - - 0.659227 + - -0.726344 + - -1.13568 + - - -0.231725 + - 1.978013 + - -0.030534 + - - -0.969207 + - 1.218265 + - -1.41952 + - - -2.67411 + - -0.737008 + - -1.319771 + - - -1.418566 + - -1.827397 + - -0.719347 + - - -2.952615 + - -1.698574 + - 0.126946 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.98373777051708 + value: -34.98373777051707 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index ed73d5f271..eb328c1cb9 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.68359486732181 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.361495 + - -0.208576 + - 0.083327 + - - 0.760588 + - 0.660346 + - -0.049035 + - - -0.460264 + - -0.271408 + - 0.027101 + - - -1.781439 + - 0.51934 + - -0.039963 + - - -3.007914 + - -0.41077 + - 0.033328 + - - 2.260934 + - -0.921829 + - -1.031652 + - - 0.741948 + - 1.239198 + - -0.9626 + - - 0.746062 + - 1.355618 + - 0.781166 + - - -0.425341 + - -0.981129 + - -0.793628 + - - -0.417938 + - -0.838417 + - 0.949969 + - - -1.813661 + - 1.089824 + - -0.963039 + - - -1.815848 + - 1.229578 + - 0.780344 + - - -3.004014 + - -0.974445 + - 0.960011 + - - -3.002535 + - -1.115073 + - -0.791688 + - - -3.929714 + - 0.158103 + - -0.013294 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -734,7 +823,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.309288572178104 + value: -30.309288572178097 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index e2bd07f84b..2b85376289 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.150052780214377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.445971 + - -0.580368 + - -1.3e-05 + - - 0.641783 + - 0.730862 + - -4.2e-05 + - - -0.861852 + - 0.556397 + - -0.0 + - - -1.520132 + - -0.583451 + - 5.4e-05 + - - 1.219459 + - -1.171514 + - -0.879679 + - - 2.50885 + - -0.367278 + - -4.6e-05 + - - 1.219499 + - -1.171452 + - 0.879705 + - - 0.918114 + - 1.321308 + - -0.870101 + - - 0.918154 + - 1.32137 + - 0.869962 + - - -1.417829 + - 1.478648 + - -1.9e-05 + - - -2.59333 + - -0.606489 + - 7.9e-05 + - - -1.028276 + - -1.536587 + - 7.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index e8c2f7fdcc..d23f0da65f 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.30108341940726 + value: 43.30108341940725 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 49.11691899578076 + value: 49.11691899578074 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.50394274306551 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.575682 + - -0.49312 + - -2.0e-06 + - - 0.546285 + - 0.661245 + - -4.8e-05 + - - -0.832563 + - 0.155413 + - -1.0e-06 + - - -1.946649 + - -0.259847 + - 3.8e-05 + - - 1.446541 + - -1.111275 + - 0.879188 + - - 1.446515 + - -1.111367 + - -0.879124 + - - 2.584173 + - -0.095576 + - -3.8e-05 + - - 0.694234 + - 1.284576 + - 0.8753 + - - 0.694208 + - 1.284484 + - -0.875465 + - - -2.929531 + - -0.63008 + - 7.2e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index 032bf3dc18..c875231528 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -388,6 +388,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.839160576058106 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.237569 + - -0.156681 + - -0.005135 + - - -0.084552 + - 0.540071 + - 0.092784 + - - -1.170092 + - -0.334724 + - -0.024817 + - - 1.404561 + - -0.54707 + - -1.006876 + - - 1.260358 + - -0.99225 + - 0.683584 + - - 2.04401 + - 0.524054 + - 0.237652 + - - -0.201484 + - 1.524922 + - -0.328375 + - - -2.014576 + - 0.117778 + - 0.087416 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -502,7 +556,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.293703909845407 + value: -13.293703909845403 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 477d4e5da2..b9efa78513 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -567,13 +567,92 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.97350915590135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.078296 + - -3.0e-06 + - 0.023098 + - - -0.621528 + - -1.4e-05 + - -0.020377 + - - 0.181425 + - -1.116786 + - -0.006879 + - - 1.481059 + - -0.715008 + - 0.009241 + - - 1.481062 + - 0.714981 + - 0.009016 + - - 0.181429 + - 1.116759 + - -0.007231 + - - -2.440919 + - 0.000239 + - 1.04388 + - - -2.454042 + - 0.877338 + - -0.484936 + - - -2.454037 + - -0.87759 + - -0.484516 + - - -0.239932 + - -2.095631 + - -0.013184 + - - 2.337005 + - -1.350467 + - 0.014024 + - - 2.33701 + - 1.350438 + - 0.013599 + - - -0.239924 + - 2.095604 + - -0.013845 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.442664295774714 + value: 15.44266429577471 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 01fcca293e..f4060eee9a 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.163896200862988 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.256443 + - 0.032832 + - 0.028131 + - - 0.754745 + - 0.082506 + - -0.006298 + - - -0.013712 + - 1.1539 + - 0.014118 + - - -1.495246 + - 0.826315 + - -0.077384 + - - -1.52534 + - -0.719251 + - 0.147673 + - - -0.065621 + - -1.198016 + - -0.116964 + - - 2.641992 + - -0.452684 + - -0.864429 + - - 2.683445 + - 1.026615 + - 0.08774 + - - 2.599246 + - -0.540401 + - 0.885012 + - - 0.345503 + - 2.163019 + - 0.060056 + - - -1.88495 + - 1.089905 + - -1.056251 + - - -2.082872 + - 1.351032 + - 0.666587 + - - -2.242125 + - -1.212107 + - -0.494327 + - - -1.787737 + - -0.924519 + - 1.177542 + - - 0.041596 + - -1.622733 + - -1.111411 + - - 0.252508 + - -1.946347 + - 0.600383 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 5dc3d1451e..18b88938dc 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.29303473495886 + value: 62.29303473495885 class: ThermoData xyz_dict: coords: @@ -70,7 +70,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.0449694054548 + value: 62.044969405454786 class: ThermoData xyz_dict: coords: @@ -124,7 +124,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.02174834674433 + value: 61.02174834674432 class: ThermoData xyz_dict: coords: @@ -388,6 +388,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.29661981270033 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.26973 + - -0.078597 + - 5.9e-05 + - - -0.128135 + - 0.433916 + - 0.00021 + - - -1.340206 + - -0.102286 + - -3.3e-05 + - - 1.806961 + - 0.26702 + - 0.876772 + - - 1.28271 + - -1.16614 + - -0.000355 + - - 1.807017 + - 0.267687 + - -0.876357 + - - -1.488871 + - -1.171484 + - -0.000445 + - - -2.225874 + - 0.50574 + - 0.00017 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index f68ff46428..3f8c771b46 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.507485560668393 + value: -24.50748556066839 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.740956578675952 + value: -25.740956578675945 class: ThermoData xyz_dict: coords: @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.54329021427477 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.721242 + - -0.158478 + - -0.014605 + - - 2.369619 + - 0.578947 + - 0.044513 + - - 1.178162 + - -0.395272 + - -0.027751 + - - -0.177904 + - 0.334453 + - 0.033157 + - - -1.353498 + - -0.654024 + - -0.043293 + - - -2.994179 + - 0.138662 + - 0.081425 + - - 4.548525 + - 0.540565 + - 0.037171 + - - 3.813113 + - -0.853365 + - 0.813388 + - - 3.809664 + - -0.719644 + - -0.938848 + - - 2.305123 + - 1.284393 + - -0.778183 + - - 2.308224 + - 1.150785 + - 0.965179 + - - 1.243937 + - -1.100936 + - 0.79568 + - - 1.240134 + - -0.967208 + - -0.949387 + - - -0.244437 + - 1.038901 + - -0.79014 + - - -0.25022 + - 0.901525 + - 0.954105 + - - -1.308701 + - -1.345091 + - 0.789297 + - - -1.304785 + - -1.234318 + - -0.9548 + - - -2.924418 + - 0.851633 + - -1.036095 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index fff58ae736..361f5663f1 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -76.88819992225822 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.921192 + - -0.5414 + - -0.099882 + - - 1.782566 + - 0.425285 + - 0.279331 + - - 0.419443 + - -0.060528 + - -0.245396 + - - -0.729616 + - 0.890617 + - 0.129188 + - - -2.078813 + - 0.349843 + - -0.335274 + - - -2.263624 + - -0.919755 + - 0.329693 + - - 3.874848 + - -0.190693 + - 0.27939 + - - 2.999028 + - -0.634348 + - -1.178124 + - - 2.734183 + - -1.527535 + - 0.311601 + - - 1.735315 + - 0.521434 + - 1.359836 + - - 1.995746 + - 1.411526 + - -0.122812 + - - 0.467316 + - -0.155582 + - -1.327645 + - - 0.191688 + - -1.037511 + - 0.159685 + - - -0.567298 + - 1.869415 + - -0.311841 + - - -0.76595 + - 1.006786 + - 1.206451 + - - -2.075033 + - 0.226685 + - -1.414245 + - - -2.872955 + - 1.041963 + - -0.073599 + - - -3.071196 + - -1.354874 + - 0.027799 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index 2837ccb029..8cdc401138 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.820728216867458 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.417058 + - -0.079232 + - -0.011149 + - - 1.001151 + - 0.523466 + - 0.077337 + - - -0.073057 + - -0.566671 + - -0.074136 + - - -1.783555 + - 0.054806 + - 0.074251 + - - 3.170603 + - 0.693082 + - 0.09388 + - - 2.571003 + - -0.810828 + - 0.774728 + - - 2.566839 + - -0.57021 + - -0.96672 + - - 0.872581 + - 1.266876 + - -0.702089 + - - 0.867324 + - 1.023149 + - 1.028983 + - - 0.032795 + - -1.299337 + - 0.716339 + - - 0.040403 + - -1.083306 + - -1.017705 + - - -1.775522 + - 0.834077 + - -1.000338 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -611,7 +685,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.486753627029085 + value: -24.486753627029078 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index 1844909efe..33af37342f 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.79286690363842 + value: -59.792866903638405 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.28116611573053 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.512478 + - -0.525379 + - -0.128654 + - - 0.646145 + - 0.675865 + - 0.286592 + - - -0.757965 + - 0.569993 + - -0.302259 + - - -1.329775 + - -0.650424 + - 0.218125 + - - 1.651987 + - -0.541072 + - -1.205167 + - - 2.489635 + - -0.481748 + - 0.338872 + - - 1.018104 + - -1.439183 + - 0.168131 + - - 1.099506 + - 1.605316 + - -0.041479 + - - 0.55644 + - 0.705939 + - 1.365777 + - - -0.700809 + - 0.541675 + - -1.386413 + - - -1.354178 + - 1.429947 + - -0.013922 + - - -2.198113 + - -0.819268 + - -0.169244 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index b0c4b0c834..8db1a7f55d 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -388,6 +388,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.26808544274405 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.192125 + - -0.149465 + - -0.0 + - - -0.216683 + - 0.406609 + - -1.0e-06 + - - -1.311807 + - -0.346097 + - 2.0e-06 + - - 1.735578 + - 0.189504 + - 0.87647 + - - 1.735577 + - 0.1895 + - -0.876472 + - - 1.181036 + - -1.231643 + - 2.0e-06 + - - -0.306067 + - 1.48323 + - -3.0e-06 + - - -2.360678 + - -0.140428 + - 2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -448,7 +502,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.35163848983383 + value: 61.351638489833825 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index 6d9f1482c0..ba7c1d8aed 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -315,6 +315,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.79550320513036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.133904 + - -9.7e-05 + - 0.000289 + - - 0.336287 + - 2.8e-05 + - -3.4e-05 + - - 1.568026 + - 0.000132 + - -0.000306 + - - -1.548789 + - -0.142698 + - 1.001787 + - - -1.549183 + - 0.938395 + - -0.376858 + - - -1.549091 + - -0.796092 + - -0.62379 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index 162e307f83..6d554998fc 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -316,6 +316,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 124.33325547278577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.138344 + - -0.040704 + - -6.6e-05 + - - -0.31729 + - 0.109577 + - -0.00129 + - - -1.577246 + - -0.035511 + - 0.001036 + - - 1.573815 + - 0.421507 + - 0.87801 + - - 1.391413 + - -1.097538 + - 0.013272 + - - 1.573007 + - 0.399021 + - -0.890007 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index ac7a16a6e5..f36371400c 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -339,7 +339,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.629233197556996 + value: -27.629233197556992 class: ThermoData xyz_dict: coords: @@ -387,6 +387,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.376197898089295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2e-05 + - 1.736857 + - -0.144587 + - - -7.0e-06 + - 0.329087 + - 0.438512 + - - 1.471528 + - -0.565989 + - -0.072062 + - - -1.471448 + - -0.566031 + - -0.07226 + - - -0.882571 + - 2.266529 + - 0.18974 + - - 0.882535 + - 2.266554 + - 0.189859 + - - 8.5e-05 + - 1.69218 + - -1.224379 + - - -8.0e-05 + - 0.334265 + - 1.511016 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 6aade3a579..05bb31707f 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -315,6 +315,50 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.39508234978238 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -1.73426 + - -0.0 + - - -2.0e-06 + - -0.426542 + - 0.0 + - - -1.457733 + - 0.513661 + - -0.0 + - - 1.457738 + - 0.513646 + - -0.0 + - - 0.919104 + - -2.282905 + - 0.0 + - - -0.919127 + - -2.282896 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index bd68350d23..89b191f56b 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -387,6 +387,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -126.27257639083791 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.366149 + - 2.0e-06 + - 0.084222 + - - 0.066977 + - 6.0e-06 + - -0.363477 + - - 0.707958 + - -1.111768 + - 0.139828 + - - 0.708019 + - 1.111645 + - 0.140047 + - - -1.398271 + - -0.000104 + - 1.165057 + - - -1.868416 + - -0.882608 + - -0.284552 + - - -1.868367 + - 0.882712 + - -0.284378 + - - 0.180603 + - 0.000109 + - -1.430834 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -609,7 +663,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -121.20168798507551 + value: -121.2016879850755 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index 60d35f2038..badb3c606f 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -315,6 +315,50 @@ calculated_data: - F - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.84323646703929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 1.374721 + - - 0.0 + - -0.0 + - 0.077188 + - - 1.089353 + - 0.0 + - -0.693519 + - - -1.089353 + - 0.0 + - -0.693519 + - - 0.923662 + - -0.0 + - 1.908124 + - - -0.923662 + - -0.0 + - 1.908124 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index 3737165478..a085d09bf3 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.74668937722909 + value: -90.74668937722907 class: ThermoData xyz_dict: coords: @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -94.88493486593404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.546791 + - 1.809295 + - 0.009314 + - - 0.009125 + - 0.426098 + - 0.324039 + - - -1.34483 + - 0.419306 + - -0.060511 + - - -2.025577 + - -0.843112 + - 0.075527 + - - 0.695375 + - -0.581642 + - -0.421989 + - - 1.920155 + - -1.067792 + - 0.143622 + - - -0.036458 + - 2.552987 + - 0.534007 + - - 0.453071 + - 1.970298 + - -1.055191 + - - 1.586239 + - 1.90138 + - 0.297667 + - - 0.101545 + - 0.196163 + - 1.384031 + - - -3.040778 + - -0.673651 + - -0.24696 + - - -2.027027 + - -1.173865 + - 1.110338 + - - -1.556875 + - -1.595854 + - -0.537737 + - - 2.240736 + - -1.890858 + - -0.475649 + - - 2.692191 + - -0.307408 + - 0.149122 + - - 1.77297 + - -1.42162 + - 1.159804 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 907e5867ac..f0bacb0b08 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -387,6 +387,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.84487758946904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.002187 + - 0.003058 + - 1.767944 + - - -0.000295 + - 0.000493 + - 0.241267 + - - -0.96419 + - 1.377888 + - -0.370967 + - - 1.67653 + - 0.145674 + - -0.365626 + - - -0.710963 + - -1.525149 + - -0.365778 + - - -1.018393 + - -0.084959 + - 2.124873 + - - 0.428506 + - 0.927645 + - 2.124965 + - - 0.581996 + - -0.831704 + - 2.128112 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index ff04e18556..9d0c8f5830 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.411747060842277 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.919016 + - -0.21415 + - -0.000199 + - - 0.687127 + - 0.17929 + - 9.5e-05 + - - -0.544385 + - 0.570584 + - 0.000388 + - - -1.734159 + - -0.370914 + - 2.0e-06 + - - 2.452739 + - -0.383948 + - -0.917123 + - - 2.45288 + - -0.384877 + - 0.916469 + - - -0.756521 + - 1.625811 + - 0.000938 + - - -1.40924 + - -1.402641 + - -0.000545 + - - -2.350518 + - -0.202522 + - 0.877133 + - - -2.350652 + - -0.201634 + - -0.876863 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index 503d033108..3895d4e280 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -545,7 +545,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.766437138873339 + value: -7.7664371388733375 class: ThermoData xyz_dict: coords: @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.525717652676168 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.55213 + - 0.087512 + - -0.245514 + - - 1.250413 + - 0.731651 + - 0.265757 + - - -0.01255 + - 0.000107 + - -0.229958 + - - -0.088372 + - -1.412946 + - 0.19076 + - - -1.29126 + - 0.699842 + - 0.267959 + - - -2.530135 + - 0.071428 + - -0.208632 + - - 2.629085 + - -0.938963 + - 0.092933 + - - 3.420801 + - 0.625793 + - 0.116194 + - - 2.579929 + - 0.092506 + - -1.330521 + - - 1.209178 + - 1.766922 + - -0.058814 + - - 1.24821 + - 0.734287 + - 1.352872 + - - -0.021054 + - 0.006028 + - -1.314978 + - - 0.034802 + - -1.536577 + - 1.181732 + - - 0.500102 + - -2.036215 + - -0.33059 + - - -1.286164 + - 1.739083 + - -0.038295 + - - -1.292229 + - 0.680506 + - 1.353044 + - - -2.489674 + - -0.92315 + - -0.063126 + - - -2.71675 + - 0.276079 + - -1.17579 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index 6c17a9318a..e241e59467 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.832819306789013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.780329 + - -0.71209 + - 0.007616 + - - -0.479896 + - 0.008793 + - -0.362611 + - - -0.497841 + - 1.362059 + - 0.20435 + - - 0.729114 + - -0.707453 + - 0.247662 + - - 1.96618 + - 0.008986 + - -0.119866 + - - -1.888167 + - -0.715182 + - 1.085043 + - - -1.783249 + - -1.732835 + - -0.360572 + - - -2.6362 + - -0.197381 + - -0.416223 + - - -0.365047 + - 0.001497 + - -1.448838 + - - -1.187076 + - 1.96571 + - -0.208176 + - - 0.422475 + - 1.765839 + - 0.182777 + - - 0.623097 + - -0.65979 + - 1.322709 + - - 0.731319 + - -1.753015 + - -0.056542 + - - 2.23944 + - -0.131939 + - -1.07666 + - - 2.734581 + - -0.156643 + - 0.50394 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index a8bcc7f4bd..ed5453bc22 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.91704818252885 + value: -28.91704818252884 class: ThermoData xyz_dict: coords: @@ -285,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.86398626540826 + value: -28.863986265408254 class: ThermoData xyz_dict: coords: @@ -387,6 +387,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.36188814431148 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.489689 + - -0.583499 + - 5.1e-05 + - - -2.179066 + - 0.066003 + - 5.1e-05 + - - 0.489689 + - 0.583499 + - 5.1e-05 + - - 2.179066 + - -0.066003 + - 5.1e-05 + - - -0.378587 + - -1.187873 + - 0.882996 + - - -0.378587 + - -1.187873 + - -0.882894 + - - 0.378587 + - 1.187873 + - -0.882894 + - - 0.378587 + - 1.187873 + - 0.882996 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 9eddc33f11..99635b4c93 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.7085942054539606 + value: 0.7085942054539603 class: ThermoData xyz_dict: coords: @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.7707801108291312 + value: 0.7707801108291311 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.089376911175046 + value: 9.089376911175044 class: ThermoData xyz_dict: coords: @@ -283,7 +283,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.1215633804553615 + value: -6.12156338045536 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index be9b0c9d53..31e2d8d793 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -387,6 +387,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -112.76868746239774 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.682868 + - -0.318317 + - 0.516111 + - - 1.447559 + - 0.214077 + - -0.534725 + - - -0.682868 + - 0.318317 + - 0.516111 + - - -1.447559 + - -0.214077 + - -0.534725 + - - 0.590381 + - -1.383429 + - 0.378437 + - - 1.18646 + - -0.110985 + - 1.447469 + - - -0.590381 + - 1.383429 + - 0.378437 + - - -1.18646 + - 0.110985 + - 1.447469 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -501,7 +555,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -110.0858388588632 + value: -110.08583885886317 class: ThermoData xyz_dict: coords: @@ -555,7 +609,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.22195655000561 + value: -108.22195655000559 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index 56ea03da2c..fd31678cce 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -305,7 +305,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -80.70314994441043 + value: -80.70314994441041 class: ThermoData xyz_dict: coords: @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.72989836626131 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.023139 + - -0.1222 + - 0.000275 + - - 1.728132 + - 0.490126 + - 0.000236 + - - 0.626306 + - -0.427083 + - 0.000289 + - - -0.626323 + - 0.427063 + - 0.000235 + - - -1.728149 + - -0.490147 + - 0.000291 + - - -3.023155 + - 0.12218 + - 0.000252 + - - 3.169539 + - -0.738519 + - -0.881401 + - - 3.169535 + - -0.738416 + - 0.882022 + - - 3.747753 + - 0.67778 + - 0.00023 + - - 0.636416 + - -1.059671 + - 0.880108 + - - 0.63642 + - -1.059778 + - -0.879453 + - - -0.636434 + - 1.05965 + - -0.879584 + - - -0.636436 + - 1.059759 + - 0.879977 + - - -3.74777 + - -0.6778 + - 0.000302 + - - -3.169554 + - 0.738503 + - 0.881925 + - - -3.169553 + - 0.738392 + - -0.881498 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index 9927bd6a4e..a3198f113a 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.768435765496371 + value: -2.7684357654963705 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.03299929231989 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.782239 + - -0.437533 + - 0.107787 + - - 0.681518 + - 0.939793 + - -0.356522 + - - -0.68148 + - 0.93971 + - 0.356403 + - - -1.782075 + - -0.43769 + - -0.107985 + - - 1.206528 + - -1.377673 + - -0.629181 + - - 1.21843 + - 1.839996 + - -0.082921 + - - 0.545791 + - 0.945656 + - -1.428163 + - - -0.545754 + - 0.945524 + - 1.428045 + - - -1.218473 + - 1.83988 + - 0.082855 + - - -1.206279 + - -1.377819 + - 0.62893 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index 4acddb3da8..aada97bdfe 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -315,6 +315,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.891708729685625 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.229933 + - 0.018704 + - 0.0 + - - 0.108005 + - -0.005258 + - -0.0 + - - 1.372252 + - -0.131362 + - -0.0 + - - -1.801905 + - 0.023367 + - -0.915515 + - - -1.801904 + - 0.023367 + - 0.915516 + - - 2.033279 + - 0.730576 + - -1.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -365,7 +409,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.571463540478 + value: 58.571463540477986 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 7e6e87fcf0..8a953c8bcb 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.632901550268179 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.300379 + - -2.1e-05 + - 5.0e-06 + - - 1.671534 + - -1.1e-05 + - 2.0e-06 + - - 0.724308 + - 1.460979 + - 1.0e-06 + - - -0.853617 + - 0.692956 + - -1.0e-06 + - - -2.049456 + - 1.391645 + - -3.0e-06 + - - -3.24036 + - 0.694009 + - -5.0e-06 + - - -3.240368 + - -0.693976 + - -5.0e-06 + - - -2.049472 + - -1.391625 + - -4.0e-06 + - - -0.853625 + - -0.69295 + - -2.0e-06 + - - 0.724291 + - -1.46099 + - 0.0 + - - -2.048276 + - 2.463317 + - -2.0e-06 + - - -4.167946 + - 1.229486 + - -6.0e-06 + - - -4.16796 + - -1.229442 + - -7.0e-06 + - - -2.048305 + - -2.463297 + - -4.0e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index 3d5c0343ad..a83458c505 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -209,7 +209,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.33821131492043 + value: 28.33821131492042 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.815571638807707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.830711 + - -0.110413 + - 0.0 + - - 0.613704 + - 0.401836 + - -0.0 + - - -0.613705 + - -0.401849 + - 0.0 + - - -1.830712 + - 0.1104 + - -0.0 + - - 2.705098 + - 0.510531 + - -0.0 + - - 1.998318 + - -1.171689 + - -0.0 + - - 0.481135 + - 1.469294 + - 0.0 + - - -0.481137 + - -1.469307 + - -0.0 + - - -2.705099 + - -0.510544 + - 0.0 + - - -1.998319 + - 1.171677 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -529,7 +593,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.22016168793997 + value: 22.220161687939964 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index 720a2e9fa2..fb4ffe980a 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -189,7 +189,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 123.06596412943475 + value: 123.06596412943472 class: ThermoData xyz_dict: coords: @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 101.5437731534259 + value: 101.54377315342587 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index 760c47a365..baa17671f4 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.06762365050015 + value: 40.06762365050014 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.539482753987908 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.301505 + - 4.7e-05 + - -2.2e-05 + - - 0.680068 + - 1.4e-05 + - -5.0e-06 + - - -0.267657 + - 1.472196 + - 0.05854 + - - -1.876325 + - 0.704595 + - -0.307168 + - - -1.87629 + - -0.704672 + - 0.307212 + - - -0.267598 + - -1.472207 + - -0.05853 + - - -2.654583 + - 1.315644 + - 0.127641 + - - -2.014959 + - 0.654129 + - -1.377158 + - - -2.654532 + - -1.315753 + - -0.12758 + - - -2.014903 + - -0.654211 + - 1.377206 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index 5ed75f7250..45696d11b6 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -567,13 +567,92 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.340472932976926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.045859 + - -0.585844 + - 0.264898 + - - -1.027944 + - 0.497068 + - -0.797858 + - - -0.00467 + - 1.360667 + - -0.041174 + - - 1.025461 + - 0.55806 + - 0.771615 + - - 2.114626 + - -0.510823 + - -0.235476 + - - -2.658547 + - 0.373 + - 0.94844 + - - -0.51685 + - -0.164693 + - -1.483758 + - - -1.681768 + - 1.127694 + - -1.383785 + - - -0.529201 + - 2.027478 + - 0.637024 + - - 0.517418 + - 1.975064 + - -0.766856 + - - 0.533997 + - -0.047045 + - 1.518368 + - - 1.687454 + - 1.243437 + - 1.284135 + - - 1.318371 + - -1.569361 + - -0.303266 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.98660863232832 + value: -23.986608632328313 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index 587caf152e..c9c0335ba4 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.12465433339832 + value: 58.124654333398304 class: ThermoData xyz_dict: coords: @@ -423,6 +423,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.76997849385347 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.213933 + - 0.598382 + - 0.0 + - - 0.085566 + - 1.302759 + - -0.0 + - - -1.12523 + - 0.752 + - 0.0 + - - -1.171054 + - -0.577383 + - -0.0 + - - -0.088686 + - -1.350583 + - 0.0 + - - 1.085506 + - -0.725577 + - -0.0 + - - 0.155463 + - 2.367099 + - -0.0 + - - -2.127749 + - -1.04902 + - -0.0 + - - 1.972303 + - -1.31828 + - -0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index cf0f02fcb3..2dcdbb4f18 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -389,7 +389,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -97.12025196045666 + value: -97.12025196045663 class: ThermoData xyz_dict: coords: @@ -457,13 +457,87 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -114.7342096160869 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.252157 + - -1.334584 + - 0.223065 + - - -1.038419 + - -0.893059 + - -0.192448 + - - -1.281644 + - 0.44903 + - 0.223268 + - - -0.254093 + - 1.345809 + - -0.192794 + - - 1.02991 + - 0.885531 + - 0.222733 + - - 1.292658 + - -0.452866 + - -0.193004 + - - -1.766418 + - -1.519149 + - 0.283709 + - - -1.111955 + - -0.956173 + - -1.273961 + - - -0.272263 + - 1.440711 + - -1.274332 + - - -0.432178 + - 2.289469 + - 0.283115 + - - 1.383639 + - -0.4849 + - -1.274558 + - - 2.199063 + - -0.770328 + - 0.282754 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -119.37799860398695 + value: -119.37799860398692 class: ThermoData xyz_dict: coords: @@ -537,7 +611,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -117.21302920448966 + value: -117.21302920448963 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index fca0005f74..4b8109984f 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.72976599071554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.704481 + - 0.26482 + - 0.316045 + - - -1.329134 + - 0.173554 + - -0.884618 + - - -0.364342 + - -1.009492 + - -0.673979 + - - 0.364043 + - -1.004591 + - 0.680975 + - - 1.328829 + - 0.179952 + - 0.883054 + - - 2.704175 + - 0.262542 + - -0.318237 + - - -3.289055 + - -0.880871 + - -0.01209 + - - -1.742985 + - 0.135435 + - -1.88279 + - - -0.806426 + - 1.116166 + - -0.794619 + - - 0.367256 + - -0.991159 + - -1.473666 + - - -0.922285 + - -1.93587 + - -0.766387 + - - 0.921992 + - -1.930275 + - 0.780078 + - - -0.367555 + - -0.980481 + - 1.480508 + - - 0.806116 + - 1.121886 + - 0.786243 + - - 1.74268 + - 0.149053 + - 1.881476 + - - 3.288756 + - -0.880742 + - 0.018172 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -775,7 +869,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.967661070104995 + value: -28.967661070104988 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index a3b6dd96ee..72bed0c391 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.18599772065507 + value: -58.18599772065506 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -97.71673845011351 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.72171 + - 2.0e-06 + - -0.0 + - - 1.363738 + - 1.0e-06 + - -0.0 + - - 0.690515 + - 1.198222 + - -0.0 + - - -0.690517 + - 1.198221 + - 0.0 + - - -1.363738 + - -1.0e-06 + - 0.0 + - - -2.72171 + - -2.0e-06 + - 0.0 + - - -0.690515 + - -1.198222 + - 0.0 + - - 0.690517 + - -1.198221 + - 0.0 + - - 1.243699 + - 2.112983 + - -0.0 + - - -1.243702 + - 2.112981 + - 0.0 + - - -1.243699 + - -2.112983 + - 0.0 + - - 1.243702 + - -2.112981 + - 0.0 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 1be832f4ca..2315660d7a 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -81.5202258720471 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000516 + - -1.365879 + - -0.309269 + - - -1.194969 + - -0.735496 + - 0.199658 + - - -1.195531 + - 0.734586 + - -0.199644 + - - -0.000519 + - 1.365879 + - 0.309269 + - - 1.194966 + - 0.735496 + - -0.199658 + - - 1.195528 + - -0.734586 + - 0.199644 + - - -1.225282 + - -0.815317 + - 1.280817 + - - -2.032991 + - -1.263299 + - -0.228622 + - - -1.225917 + - 0.814384 + - -1.280803 + - - -2.033948 + - 1.261752 + - 0.228646 + - - 1.225279 + - 0.815317 + - -1.280817 + - - 2.032987 + - 1.263299 + - 0.228622 + - - 1.225914 + - -0.814384 + - 1.280803 + - - 2.033945 + - -1.261752 + - -0.228647 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index 9ae9610e3e..5ff786389d 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.710788225466597 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.821228 + - -0.615539 + - 0.011636 + - - 1.929317 + - 0.348673 + - 0.094944 + - - 0.559962 + - 0.31079 + - -0.537531 + - - -0.55996 + - 0.310706 + - 0.537586 + - - -1.929315 + - 0.348699 + - -0.094883 + - - -2.821232 + - -0.615522 + - -0.011731 + - - 2.631907 + - -1.515766 + - -0.543784 + - - 3.778407 + - -0.545068 + - 0.492254 + - - 2.154633 + - 1.23648 + - 0.661541 + - - 0.429734 + - 1.179132 + - -1.178103 + - - 0.455472 + - -0.572987 + - -1.155795 + - - -0.455476 + - -0.573172 + - 1.155706 + - - -0.429728 + - 1.178944 + - 1.178298 + - - -2.154626 + - 1.236599 + - -0.661337 + - - -3.77841 + - -0.544968 + - -0.492338 + - - -2.631916 + - -1.515839 + - 0.543544 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index fb432e77ed..f5ba1a901c 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -387,6 +387,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.013378193337495 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.464186 + - -1.101693 + - -0.0 + - - -1.133514 + - 0.019014 + - -0.0 + - - -0.341909 + - 1.14867 + - 0.0 + - - 0.8806 + - 0.683291 + - 0.0 + - - 0.860014 + - -0.664011 + - -0.0 + - - -2.193744 + - 0.05544 + - -0.0 + - - 1.772007 + - 1.262159 + - -0.0 + - - 1.601206 + - -1.324624 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index 076c5005b3..1dafb8810f 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.20954507454977 + value: 36.209545074549766 class: ThermoData xyz_dict: coords: @@ -423,13 +423,72 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.748317228997177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.00664 + - 0.520907 + - 0.0 + - - -0.091536 + - 1.216609 + - 0.0 + - - -1.137247 + - 0.294813 + - 0.0 + - - -0.636956 + - -0.961846 + - -0.0 + - - 0.74057 + - -0.820937 + - -0.0 + - - 1.995774 + - 0.911152 + - -0.0 + - - -2.153239 + - 0.605524 + - -0.0 + - - -1.114266 + - -1.911634 + - 0.0 + - - 1.407138 + - -1.558803 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.23108850763514 + value: 24.231088507635132 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 2b0014dd81..1c695dab4f 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -423,6 +423,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.30271630453843 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.022926 + - 0.407883 + - -0.0 + - - -0.101052 + - 1.206073 + - -0.0 + - - -1.105889 + - 0.360842 + - 0.0 + - - -0.661226 + - -0.987193 + - 0.0 + - - 0.699361 + - -0.908931 + - 0.0 + - - 1.920237 + - 0.832244 + - 0.0 + - - -2.10903 + - 0.716693 + - 0.0 + - - -1.259918 + - -1.866113 + - -0.0 + - - 1.438028 + - -1.675623 + - -0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index be504686c7..b88dc20a70 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.54019990062775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.967628 + - -1.511769 + - 0.291256 + - - -0.705358 + - -0.141757 + - -0.357559 + - - -1.914947 + - 0.791995 + - -0.150334 + - - 0.76402 + - 0.693515 + - 0.337452 + - - 2.10425 + - -0.34884 + - -0.300331 + - - -0.133065 + - -2.187448 + - 0.15103 + - - -1.137382 + - -1.392029 + - 1.354489 + - - -1.846555 + - -1.968421 + - -0.153198 + - - -0.539935 + - -0.269341 + - -1.420439 + - - -2.081975 + - 0.963691 + - 0.907276 + - - -1.756788 + - 1.747168 + - -0.635364 + - - -2.805586 + - 0.334763 + - -0.566793 + - - 3.036931 + - 0.119391 + - -0.013719 + - - 2.074235 + - -1.343475 + - 0.121217 + - - 2.064428 + - -0.408781 + - -1.380085 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index 7d8a33ffa8..78cb3f5b9a 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -187,13 +187,72 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.194439419640666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.048973 + - -0.136999 + - 0.036127 + - - -0.509921 + - 1.013917 + - -0.289128 + - - -1.743335 + - 0.402036 + - 0.367616 + - - -2.087857 + - -0.85596 + - -0.223411 + - - -0.628961 + - 1.063123 + - -1.3576 + - - -0.270047 + - 1.980267 + - 0.12053 + - - -2.588011 + - 1.052581 + - 0.191724 + - - -1.584749 + - 0.319454 + - 1.435469 + - - -1.361936 + - -1.484165 + - -0.105485 + isotopes: + - 79 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Br + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.74124516451424 + value: -56.741245164514226 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index 5179d5c53b..2eda9f0cdc 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.97895642954169 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.231684 + - 1.558462 + - 0.019094 + - - 0.244899 + - 0.424521 + - 0.352528 + - - 0.975219 + - -1.216548 + - -0.01477 + - - -1.111358 + - 0.646193 + - -0.348959 + - - -2.215165 + - -0.315355 + - 0.123492 + - - 2.176313 + - 1.409781 + - 0.525663 + - - 1.417065 + - 1.596523 + - -1.049169 + - - 0.816837 + - 2.513086 + - 0.325984 + - - 0.082946 + - 0.40398 + - 1.424113 + - - 1.162738 + - -1.019502 + - -1.314733 + - - -0.972868 + - 0.554766 + - -1.421794 + - - -1.421716 + - 1.668384 + - -0.151714 + - - -2.387119 + - -0.201359 + - 1.188832 + - - -1.938205 + - -1.343188 + - -0.069496 + - - -3.145844 + - -0.106213 + - -0.392127 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 486375135a..23a3f16829 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.89317379747554 + value: 44.89317379747553 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.93290569923511 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.061595 + - -0.000415 + - -0.000262 + - - 0.59449 + - -0.000118 + - -0.000229 + - - -0.594398 + - 0.000123 + - -0.000203 + - - -2.061503 + - 0.00042 + - -0.00017 + - - 2.442928 + - 0.864723 + - -0.531227 + - - 2.442573 + - -0.892921 + - -0.484089 + - - 2.442793 + - 0.026723 + - 1.014506 + - - -2.442509 + - 0.865855 + - -0.530885 + - - -2.442645 + - 0.027437 + - 1.014621 + - - -2.442864 + - -0.891801 + - -0.484223 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index df3fb9f1f8..70a42b9481 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 114.66128713327794 + value: 114.66128713327791 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 48eefc01c2..51acbd48ef 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.929974509037436 + value: -39.92997450903742 class: ThermoData xyz_dict: coords: @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.2478129494552 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.347091 + - 1.454554 + - -0.003813 + - - 0.271399 + - 0.431456 + - 0.364918 + - - 0.879354 + - -1.23555 + - -0.095693 + - - -1.063219 + - 0.707644 + - -0.335479 + - - -2.203164 + - -0.216783 + - 0.124596 + - - 1.507135 + - 1.460241 + - -1.074529 + - - 2.283559 + - 1.223698 + - 0.485917 + - - 1.025262 + - 2.442763 + - 0.30789 + - - 0.135092 + - 0.388286 + - 1.433744 + - - -0.918846 + - 0.622418 + - -1.405954 + - - -1.3286 + - 1.738896 + - -0.119963 + - - -2.365778 + - -0.120418 + - 1.192925 + - - -3.125421 + - 0.043403 + - -0.382061 + - - -1.971777 + - -1.250337 + - -0.095549 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index e738b50725..8648c6919e 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -311,7 +311,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.06618409507005 + value: -58.06618409507004 class: ThermoData xyz_dict: coords: @@ -423,6 +423,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.19077295744185 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.432743 + - -0.265763 + - -0.081905 + - - 0.103655 + - 0.921527 + - 0.288374 + - - -1.203003 + - 0.458007 + - -0.34547 + - - -1.673424 + - -0.759238 + - 0.243891 + - - 0.421973 + - 1.873916 + - -0.099462 + - - 0.013604 + - 0.952041 + - 1.360066 + - - -1.963183 + - 1.198507 + - -0.143705 + - - -1.079041 + - 0.37067 + - -1.417768 + - - -1.066031 + - -1.485305 + - 0.047118 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index 98351f5027..8bfe5dbb83 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -388,6 +388,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.483717908304522 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.252681 + - -0.279932 + - 0.029201 + - - -0.00177 + - 0.543685 + - -0.02081 + - - -1.186192 + - -0.28103 + - -0.076769 + - - 1.280663 + - -1.209766 + - -0.505262 + - - 2.17064 + - 0.150393 + - 0.380169 + - - -0.037578 + - 1.138657 + - -0.925373 + - - -0.037047 + - 1.22835 + - 0.821122 + - - -1.231976 + - -0.840757 + - 0.709907 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -502,7 +556,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.4415963085272745 + value: -5.441596308527273 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index b26658bd41..16cf9c0b20 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.47057957503024 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.662664 + - -1.471841 + - -0.116399 + - - -0.438101 + - -0.026933 + - 0.341404 + - - 0.68559 + - 0.564265 + - -0.344567 + - - 1.986216 + - 0.1469 + - 0.088291 + - - -1.628419 + - 0.865738 + - -0.002096 + - - -0.784713 + - -1.488196 + - -1.192588 + - - 0.17313 + - -2.10996 + - 0.144964 + - - -1.554398 + - -1.877987 + - 0.346606 + - - -0.258505 + - -0.006571 + - 1.412974 + - - 2.11673 + - 0.30243 + - 1.155467 + - - 2.699129 + - 0.756475 + - -0.446577 + - - 2.177938 + - -0.896033 + - -0.135466 + - - -2.53088 + - 0.512028 + - 0.482454 + - - -1.775072 + - 0.864677 + - -1.074894 + - - -1.4273 + - 1.880985 + - 0.313851 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index 4999637c02..3cb0e454e1 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.86323970339997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.028427 + - -1.342221 + - 0.093865 + - - 1.438812 + - -0.069407 + - -0.546009 + - - 0.561122 + - 0.761068 + - 0.411365 + - - 0.13325 + - 2.079543 + - -0.258603 + - - -0.667544 + - -0.012127 + - 0.940693 + - - -1.859241 + - -0.589254 + - -0.321668 + - - 1.254289 + - -2.052786 + - 0.360384 + - - 2.584894 + - -1.095163 + - 0.992039 + - - 2.70486 + - -1.835159 + - -0.595572 + - - 0.860244 + - -0.328449 + - -1.425868 + - - 2.256404 + - 0.560852 + - -0.88158 + - - 1.160633 + - 1.00243 + - 1.28644 + - - -0.44122 + - 2.6934 + - 0.427577 + - - -0.476334 + - 1.879739 + - -1.131154 + - - 1.004362 + - 2.646221 + - -0.569043 + - - -1.242777 + - 0.640669 + - 1.585686 + - - -0.36242 + - -0.858679 + - 1.53869 + - - -1.175418 + - -1.638777 + - -0.756695 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 29331771b7..0637c45df1 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -305,7 +305,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.295847632313585 + value: -22.295847632313578 class: ThermoData xyz_dict: coords: @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.434624859600518 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.744468 + - -0.789733 + - 0.017442 + - - -0.475239 + - -0.005542 + - -0.361728 + - - -0.591746 + - 1.458385 + - 0.096508 + - - 0.763699 + - -0.684324 + - 0.263954 + - - 2.060506 + - -0.078694 + - -0.065936 + - - -1.679637 + - -1.820925 + - -0.314478 + - - -2.624954 + - -0.344697 + - -0.432934 + - - -1.878774 + - -0.78779 + - 1.094987 + - - -0.361847 + - -0.024422 + - -1.442727 + - - -1.45548 + - 1.937308 + - -0.351888 + - - -0.701349 + - 1.505044 + - 1.176195 + - - 0.287895 + - 2.025679 + - -0.184144 + - - 0.792716 + - -1.722419 + - -0.04751 + - - 0.658351 + - -0.676365 + - 1.343505 + - - 2.228521 + - 0.811088 + - 0.363421 + - - 2.271338 + - -0.067496 + - -1.047078 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index d301ae6398..68171dd4c3 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.794953830400832 + value: -20.794953830400825 class: ThermoData xyz_dict: coords: @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.48774320590996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.009686 + - -1.467397 + - -0.097573 + - - -0.877462 + - -0.002046 + - 0.351309 + - - -2.169479 + - 0.770896 + - 0.017745 + - - 0.312122 + - 0.70012 + - -0.332241 + - - 1.965451 + - 0.076302 + - 0.132894 + - - -1.874036 + - -1.927947 + - 0.368039 + - - -1.137563 + - -1.521039 + - -1.174806 + - - -0.136457 + - -2.045419 + - 0.178577 + - - -0.715735 + - 0.024615 + - 1.422872 + - - -3.02385 + - 0.313237 + - 0.50429 + - - -2.104167 + - 1.802118 + - 0.3481 + - - -2.346715 + - 0.765407 + - -1.053202 + - - 0.324887 + - 1.745282 + - -0.04863 + - - 0.202958 + - 0.656471 + - -1.40845 + - - 1.964452 + - -1.030162 + - -0.597691 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index 248f619382..2946ff079f 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -639,13 +639,102 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -72.08589405950434 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.722123 + - 0.802536 + - 0.016186 + - - -0.45667 + - 0.010555 + - -0.353671 + - - -0.548796 + - -1.445239 + - 0.130373 + - - 0.773596 + - 0.683691 + - 0.251088 + - - 1.925708 + - -0.074179 + - -0.17559 + - - -1.665065 + - 1.826814 + - -0.338612 + - - -2.600682 + - 0.343558 + - -0.422917 + - - -1.856011 + - 0.820596 + - 1.093616 + - - -0.328141 + - 0.014582 + - -1.430016 + - - 0.369641 + - -1.965326 + - -0.100666 + - - -0.703707 + - -1.472858 + - 1.205372 + - - -1.378033 + - -1.95807 + - -0.345081 + - - 0.686259 + - 0.686743 + - 1.334252 + - - 0.840372 + - 1.712631 + - -0.089776 + - - 2.733968 + - 0.26488 + - 0.229517 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -70.69147858616526 + value: -70.69147858616523 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 969f6deb93..0ea7a55ce5 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.122043111440483 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.472325 + - -1.526363 + - -0.204131 + - - -0.425996 + - -0.005778 + - 0.000642 + - - -0.447695 + - 0.244057 + - 1.452904 + - - -1.666347 + - 0.644141 + - -0.624814 + - - 0.846715 + - 0.584385 + - -0.643472 + - - 2.05472 + - 0.048028 + - 0.012787 + - - -1.375664 + - -1.917715 + - 0.24495 + - - 0.373694 + - -1.99656 + - 0.282961 + - - -0.457814 + - -1.779038 + - -1.259855 + - - 0.436625 + - -0.022764 + - 1.855351 + - - -0.648478 + - 1.207825 + - 1.668753 + - - -1.641967 + - 1.722568 + - -0.494369 + - - -2.556289 + - 0.262072 + - -0.140867 + - - -1.721699 + - 0.430246 + - -1.686557 + - - 0.832221 + - 0.407976 + - -1.718003 + - - 0.83622 + - 1.657009 + - -0.485375 + - - 2.338218 + - -0.85083 + - -0.331646 + - - 2.828397 + - 0.686703 + - 0.025134 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -961,7 +1065,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.868857689024615 + value: -21.86885768902461 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index e4a9bf34ea..2f805a2fa4 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.39634409884074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.806893 + - 0.928705 + - 1.268504 + - - 0.655066 + - 0.079426 + - -0.005794 + - - -0.929381 + - -0.85311 + - -0.013121 + - - -2.199235 + - 0.441509 + - 0.012516 + - - 1.75585 + - -1.003499 + - -0.027424 + - - 0.795635 + - 0.967658 + - -1.254571 + - - 1.783599 + - 1.403016 + - 1.273598 + - - 0.057732 + - 1.709836 + - 1.315338 + - - 0.716736 + - 0.309466 + - 2.152418 + - - -3.153833 + - -0.069327 + - 0.008879 + - - -2.146839 + - 1.07323 + - -0.862619 + - - -2.138967 + - 1.045925 + - 0.906232 + - - 2.729553 + - -0.525516 + - -0.02439 + - - 1.683469 + - -1.644227 + - 0.843678 + - - 1.675611 + - -1.617043 + - -0.917207 + - - 0.046192 + - 1.749758 + - -1.270584 + - - 1.772321 + - 1.442036 + - -1.253733 + - - 0.697513 + - 0.375987 + - -2.156339 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -857,7 +961,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.43875868290893 + value: -27.438758682908922 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index 69af346c92..c083903e69 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.479303483098573 + value: -28.479303483098565 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.92548814990093 + value: -21.92548814990092 class: ThermoData xyz_dict: coords: @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.66909961594945 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.127449 + - -0.861952 + - -1.460106 + - - -0.247554 + - -0.379981 + - -2.2e-05 + - - -0.943656 + - 1.323653 + - -0.07003 + - - -1.219397 + - -1.3084 + - 0.754565 + - - 1.124806 + - -0.409625 + - 0.714515 + - - 2.244056 + - 0.41054 + - 0.04904 + - - 0.488607 + - -0.197113 + - -2.051232 + - - 0.317812 + - -1.851186 + - -1.47491 + - - -1.106743 + - -0.918994 + - -1.920409 + - - -1.038557 + - 1.523922 + - 1.239372 + - - -0.836207 + - -2.324199 + - 0.744472 + - - -2.195993 + - -1.298924 + - 0.287561 + - - -1.329468 + - -0.997444 + - 1.787773 + - - 1.433349 + - -1.450065 + - 0.774675 + - - 0.986154 + - -0.061732 + - 1.733664 + - - 1.939998 + - 1.440719 + - -0.080924 + - - 2.509222 + - 0.003222 + - -0.918857 + - - 3.132593 + - 0.390939 + - 0.670722 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -961,7 +1065,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.785021908852496 + value: -30.78502190885249 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index 6e1b58697f..24da0881a2 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -675,13 +675,107 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.40951231117811 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.259391 + - -0.8008 + - 0.340401 + - - 7.1e-05 + - 0.00614 + - -0.004367 + - - 0.001283 + - 0.212182 + - -1.468297 + - - 0.00386 + - 1.338619 + - 0.773119 + - - 1.254272 + - -0.808529 + - 0.341396 + - - -1.263908 + - -1.722376 + - -0.227147 + - - -2.152857 + - -0.237421 + - 0.088116 + - - -1.290138 + - -1.030338 + - 1.399567 + - - -0.824644 + - 0.683483 + - -1.797884 + - - 0.830351 + - 0.678398 + - -1.797229 + - - -0.874295 + - 1.924712 + - 0.520321 + - - 0.885802 + - 1.919301 + - 0.521017 + - - 0.002904 + - 1.1652 + - 1.843777 + - - 1.253571 + - -1.730117 + - -0.22615 + - - 2.151386 + - -0.250655 + - 0.089818 + - - 1.28277 + - -1.038248 + - 1.400586 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.778656334155748 + value: -30.77865633415574 class: ThermoData xyz_dict: coords: @@ -775,7 +869,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.38035585880528 + value: -30.380355858805274 class: ThermoData xyz_dict: coords: @@ -1057,7 +1151,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.589212984232013 + value: -27.589212984232006 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index bd912ac481..eb1fa35f0c 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.406694798860535 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.840358 + - 0.726025 + - 1.260003 + - - 0.327964 + - 0.006474 + - 0.000109 + - - -1.511162 + - -0.065293 + - 0.000187 + - - 0.840419 + - 0.721735 + - -1.2622 + - - 0.816985 + - -1.456098 + - 0.002608 + - - 0.501365 + - 1.755854 + - 1.282834 + - - 0.487352 + - 0.228896 + - 2.154676 + - - 1.926108 + - 0.725694 + - 1.264362 + - - -1.735692 + - 1.243544 + - -0.002042 + - - 0.487456 + - 0.221567 + - -2.155194 + - - 0.501428 + - 1.751481 + - -1.288549 + - - 1.926169 + - 0.72139 + - -1.266505 + - - 0.465618 + - -1.979468 + - 0.884141 + - - 1.901498 + - -1.470587 + - 0.00266 + - - 0.465661 + - -1.982463 + - -0.877156 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -912,7 +1001,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.380962013501843 + value: -26.380962013501836 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index e262ceafde..2b7953174e 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.03752914838895 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.020787 + - 0.037377 + - 0.000136 + - - 0.564615 + - 0.007354 + - -6.2e-05 + - - -0.212856 + - 1.113956 + - 0.001072 + - - -1.425899 + - 0.612506 + - 0.00038 + - - -1.419554 + - -0.751888 + - -0.001126 + - - -0.161693 + - -1.12326 + - -0.001393 + - - 2.366462 + - 0.548853 + - 0.885029 + - - 2.366663 + - 0.550793 + - -0.883555 + - - 2.359051 + - -0.985378 + - -0.000948 + - - -2.311917 + - 1.192454 + - 0.00092 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -529,7 +593,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 64.44368917980412 + value: 64.4436891798041 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index d21d3907da..476c619bb0 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -75.3631068310494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.504784 + - -1.216238 + - 0.225293 + - - 0.607729 + - -0.009386 + - 0.51982 + - - 1.160161 + - 1.262607 + - -0.167163 + - - -0.795788 + - -0.263766 + - -0.010063 + - - -1.753355 + - 0.533423 + - 0.530359 + - - -1.041001 + - -1.087321 + - -0.872505 + - - 1.147199 + - -2.100976 + - 0.73784 + - - 1.498155 + - -1.422778 + - -0.835896 + - - 2.521118 + - -1.018157 + - 0.545425 + - - 0.551888 + - 0.16125 + - 1.589331 + - - 0.530081 + - 2.123432 + - 0.023655 + - - 1.209655 + - 1.10471 + - -1.23822 + - - 2.157639 + - 1.47942 + - 0.196263 + - - -1.560298 + - 1.186435 + - 1.255079 + - - -2.690534 + - 0.449154 + - 0.199497 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index c8d3ec52b0..6606f7f1b1 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.260265725746083 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.273353 + - 0.112657 + - -4.2e-05 + - - 0.771412 + - 0.217854 + - -3.6e-05 + - - -0.23448 + - -1.193503 + - -0.000197 + - - -1.670304 + - -0.236011 + - -9.5e-05 + - - -1.389782 + - 1.079716 + - 5.3e-05 + - - 0.025673 + - 1.340441 + - 8.7e-05 + - - 2.709533 + - 1.103669 + - 7.3e-05 + - - 2.62974 + - -0.414636 + - -0.878342 + - - 2.629734 + - -0.414837 + - 0.878139 + - - -2.635488 + - -0.691223 + - -0.000149 + - - -2.132879 + - 1.848351 + - 0.000137 + - - 0.445461 + - 2.324383 + - 0.000199 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -611,7 +685,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.831359139665484 + value: 25.831359139665476 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index 77b2a0fbd1..8e865465f0 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.090314540408695 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.090129 + - 1.269523 + - -0.114704 + - - 0.391177 + - -1.9e-05 + - 0.401813 + - - 1.090075 + - -1.269614 + - -0.114646 + - - -1.398232 + - 1.0e-05 + - 0.008006 + - - 0.608967 + - 2.159766 + - 0.268789 + - - 1.060088 + - 1.302157 + - -1.198539 + - - 2.129846 + - 1.272398 + - 0.196422 + - - 0.41667 + - 5.0e-06 + - 1.484689 + - - 0.608876 + - -2.159819 + - 0.268887 + - - 1.060033 + - -1.302295 + - -1.19848 + - - 2.129792 + - -1.272519 + - 0.19648 + - - -1.273397 + - -2.4e-05 + - -1.3142 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index a494ff5b19..89d11184e9 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.32525744621879 + value: -56.32525744621878 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.78083058963689 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.187881 + - -0.809491 + - 0.09869 + - - -0.002573 + - 0.032416 + - -0.382717 + - - -0.062369 + - 1.361424 + - 0.188263 + - - 1.331218 + - -0.540932 + - 0.084202 + - - -1.189491 + - -0.837542 + - 1.18147 + - - -2.129228 + - -0.383235 + - -0.235311 + - - -1.121228 + - -1.821445 + - -0.282573 + - - -0.013833 + - 0.08972 + - -1.466665 + - - -0.879213 + - 1.806989 + - -0.073588 + - - 1.483756 + - -1.53716 + - -0.313541 + - - 1.342304 + - -0.581225 + - 1.166213 + - - 2.139114 + - 0.101157 + - -0.241469 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index d110123904..cd3167588d 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -316,6 +316,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.35670086445332 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.256695 + - -5.0e-06 + - -3.9e-05 + - - -0.118181 + - 3.1e-05 + - -9.1e-05 + - - -1.339627 + - 6.2e-05 + - -0.000137 + - - 1.804488 + - 0.922514 + - -1.8e-05 + - - 1.804441 + - -0.922551 + - -1.9e-05 + - - -2.3916 + - 8.9e-05 + - -0.000177 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index 4fd56a0382..0cfb5f153a 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.54098571378024 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.813928 + - -1.53023 + - 0.23036 + - - -0.79539 + - -0.007282 + - 0.012572 + - - -0.874399 + - 0.717098 + - 1.367236 + - - -2.011221 + - 0.393974 + - -0.849588 + - - 0.469967 + - 0.426321 + - -0.763218 + - - 2.08408 + - 0.072379 + - 0.019557 + - - -1.743285 + - -1.825571 + - 0.705472 + - - 0.003168 + - -1.841349 + - 0.869986 + - - -0.736208 + - -2.056721 + - -0.716351 + - - -0.892844 + - 1.793234 + - 1.224914 + - - -1.780015 + - 0.429462 + - 1.890936 + - - -0.023514 + - 0.467586 + - 1.988256 + - - -2.021751 + - 1.464833 + - -1.025224 + - - -2.933489 + - 0.123802 + - -0.346419 + - - -1.987649 + - -0.110954 + - -1.80998 + - - 0.452786 + - 1.501818 + - -0.89201 + - - 0.464982 + - -0.017724 + - -1.750337 + - - 2.158679 + - -1.216129 + - -0.284237 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index 0d53cac8c3..ddefec200b 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.81821244772156 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.871807 + - -0.559873 + - 0.000383 + - - 0.677465 + - 0.34999 + - 0.000386 + - - 0.718197 + - 1.558789 + - 0.000391 + - - -0.677416 + - -0.349942 + - 0.000381 + - - -0.718148 + - -1.558741 + - 0.000378 + - - -1.871758 + - 0.559921 + - 0.000381 + - - 1.847969 + - -1.202802 + - -0.871353 + - - 2.778368 + - 0.02676 + - 0.000389 + - - 1.847965 + - -1.202813 + - 0.872111 + - - -2.77832 + - -0.026712 + - 0.00038 + - - -1.847919 + - 1.202855 + - 0.872114 + - - -1.847918 + - 1.202856 + - -0.87135 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -537,7 +611,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -84.1447490238936 + value: -84.14474902389357 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index d3b9a16e2d..1520161184 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.57055264423141 + value: 30.5705526442314 class: ThermoData xyz_dict: coords: @@ -495,6 +495,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.6869882203155763 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.042745 + - -1.27039 + - 0.211571 + - - -1.384699 + - -0.577424 + - -0.1633 + - - -1.162024 + - 0.9144 + - 0.022172 + - - 0.097772 + - 1.289669 + - 0.087873 + - - 1.286369 + - -0.018532 + - 0.000962 + - - 0.164651 + - -2.123139 + - -0.415915 + - - -0.056601 + - -1.580437 + - 1.246074 + - - -2.186274 + - -0.950092 + - 0.461755 + - - -1.64056 + - -0.780778 + - -1.19877 + - - -1.98566 + - 1.598437 + - 0.047198 + - - 0.442544 + - 2.298481 + - 0.173217 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -570,7 +639,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.440207438673714 + value: 7.4402074386737125 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index 23f673137b..6260e7fbb4 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -819,13 +819,127 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.596288988436704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.98399 + - -1.181332 + - 0.867503 + - - -0.702996 + - -0.328595 + - -0.385608 + - - -1.818343 + - 0.722787 + - -0.559705 + - - 0.703007 + - 0.328589 + - -0.385602 + - - 1.818357 + - -0.722795 + - -0.559662 + - - 0.983979 + - 1.181346 + - 0.8675 + - - -1.935325 + - -1.692239 + - 0.760393 + - - -0.219839 + - -1.933401 + - 1.022796 + - - -1.039748 + - -0.559176 + - 1.753204 + - - -0.738324 + - -0.986228 + - -1.250252 + - - -1.86829 + - 1.382884 + - 0.298607 + - - -2.78291 + - 0.23642 + - -0.66215 + - - -1.648597 + - 1.325402 + - -1.445965 + - - 0.73835 + - 0.986208 + - -1.250256 + - - 1.86829 + - -1.382879 + - 0.298662 + - - 2.782926 + - -0.236431 + - -0.662098 + - - 1.648627 + - -1.325426 + - -1.445915 + - - 1.039722 + - 0.559205 + - 1.753213 + - - 0.219826 + - 1.933419 + - 1.022768 + - - 1.935317 + - 1.692252 + - 0.760398 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.74753363122175 + value: -45.747533631221735 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index 616818faa0..0b82234e6f 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -495,6 +495,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.2417857817287201 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.007232 + - -1.347321 + - 0.000137 + - - -1.255301 + - -1.8e-05 + - 0.000268 + - - -0.007271 + - 1.347321 + - 0.000135 + - - 1.340299 + - 0.656879 + - -9.0e-06 + - - 1.340319 + - -0.65684 + - -9.0e-06 + - - -0.132959 + - -1.965261 + - -0.879213 + - - -0.132771 + - -1.965258 + - 0.879515 + - - -0.132828 + - 1.965255 + - 0.879513 + - - -0.133017 + - 1.965256 + - -0.879215 + - - 2.232491 + - 1.251116 + - -0.000106 + - - 2.232528 + - -1.25105 + - -0.000104 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index c149f4cf21..fda8f0b0cc 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.716272703211885 + value: -6.716272703211883 class: ThermoData xyz_dict: coords: @@ -519,7 +519,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.484596291595289 + value: -6.484596291595287 class: ThermoData xyz_dict: coords: @@ -711,6 +711,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.76201050009694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.433131 + - 1.134377 + - 0.241234 + - - 1.043145 + - 0.982325 + - -0.405874 + - - 0.585826 + - -0.755996 + - -0.414581 + - - 0.669736 + - -1.233703 + - 1.002627 + - - -1.177859 + - -0.550942 + - -0.771155 + - - -1.893935 + - 0.022631 + - 0.422622 + - - -2.777685 + - 0.99548 + - 0.362914 + - - 2.680164 + - 2.182969 + - 0.348728 + - - 3.19948 + - 0.65926 + - -0.360596 + - - 2.420423 + - 0.669148 + - 1.217582 + - - 1.041802 + - 1.336062 + - -1.430041 + - - 0.3084 + - 1.537527 + - 0.162179 + - - -1.549513 + - -1.549536 + - -0.977447 + - - -1.300416 + - 0.052221 + - -1.66244 + - - -1.617617 + - -0.429253 + - 1.355768 + - - -3.056 + - 1.464347 + - -0.563204 + - - -3.267686 + - 1.358256 + - 1.246053 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -1014,7 +1113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.950593803917592 + value: -11.950593803917588 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index 4d4c2fdd51..5d9ace565a 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -649,7 +649,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.281357405665752 + value: -15.28135740566575 class: ThermoData xyz_dict: coords: @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.930592761963815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.461934 + - -1.431409 + - -0.366379 + - - -1.154716 + - -0.06814 + - 0.282431 + - - -2.472166 + - 0.680244 + - 0.567762 + - - -0.255418 + - 0.804788 + - -0.615761 + - - 1.144631 + - 0.232387 + - -0.909356 + - - 2.237949 + - 0.091459 + - 0.549319 + - - -2.127877 + - -2.009723 + - 0.265056 + - - -0.564324 + - -2.018609 + - -0.523344 + - - -1.947403 + - -1.287348 + - -1.326749 + - - -0.648433 + - -0.231258 + - 1.227354 + - - -3.112642 + - 0.095902 + - 1.2195 + - - -3.008191 + - 0.864732 + - -0.358116 + - - -2.280298 + - 1.63417 + - 1.047066 + - - -0.762352 + - 0.953297 + - -1.566574 + - - -0.134894 + - 1.778477 + - -0.153659 + - - 1.085425 + - -0.725939 + - -1.403869 + - - 1.668937 + - 0.904216 + - -1.577484 + - - 1.675235 + - -0.972506 + - 1.105926 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index 21c3de46a6..eb1a6b5c0a 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.290074660545176 + value: -27.29007466054517 class: ThermoData xyz_dict: coords: @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.01690622550377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.177788 + - 1.62043 + - 0.439475 + - - 0.452271 + - 0.269251 + - 0.586044 + - - 1.341503 + - -1.060507 + - -0.3116 + - - -1.059117 + - 0.36793 + - 0.252796 + - - -1.34278 + - 0.628669 + - -1.237323 + - - -1.81572 + - -0.888156 + - 0.721924 + - - 1.191438 + - 1.949419 + - -0.592449 + - - 0.672289 + - 2.376256 + - 1.03172 + - - 2.201301 + - 1.538921 + - 0.782269 + - - 0.532544 + - -0.038014 + - 1.622794 + - - 1.447481 + - -0.446725 + - -1.482865 + - - -1.430443 + - 1.216378 + - 0.822052 + - - -1.042074 + - -0.223432 + - -1.834931 + - - -2.40602 + - 0.78245 + - -1.386173 + - - -0.8276 + - 1.510344 + - -1.600326 + - - -2.87902 + - -0.777319 + - 0.538599 + - - -1.672457 + - -1.053933 + - 1.784875 + - - -1.464026 + - -1.76185 + - 0.187348 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index e408704174..55da7434e8 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -493,7 +493,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.88586402681848 + value: -51.88586402681847 class: ThermoData xyz_dict: coords: @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.48288768880684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.942677 + - -0.519011 + - 0.4301 + - - 0.740555 + - 0.269151 + - -0.047455 + - - -0.613775 + - -0.233778 + - 0.426939 + - - -1.071102 + - -1.364752 + - -0.528366 + - - -1.64094 + - 0.906044 + - 0.426883 + - - 0.84865 + - 1.238418 + - -0.767315 + - - 2.824605 + - -0.203521 + - -0.108383 + - - 1.792279 + - -1.583809 + - 0.300428 + - - 2.089459 + - -0.332715 + - 1.490316 + - - -0.503423 + - -0.643936 + - 1.424544 + - - -0.364866 + - -2.186833 + - -0.549874 + - - -2.030317 + - -1.753396 + - -0.207198 + - - -1.176683 + - -0.972517 + - -1.533109 + - - -1.699232 + - 1.343515 + - -0.560458 + - - -1.356827 + - 1.687236 + - 1.122385 + - - -2.619502 + - 0.534963 + - 0.708799 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -963,7 +1057,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.40146317176526 + value: -56.40146317176524 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index f71926af33..847cb3654a 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -747,13 +747,117 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.905574430115117 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.592318 + - -0.028547 + - 4.8e-05 + - - 1.266777 + - 0.751483 + - 9.0e-06 + - - 0.0 + - -0.092675 + - 1.4e-05 + - - -1.266777 + - 0.751483 + - -2.4e-05 + - - -2.592317 + - -0.028546 + - -2.3e-05 + - - 0.0 + - -1.410813 + - 4.7e-05 + - - 2.672626 + - -0.65582 + - -0.879824 + - - 3.428321 + - 0.661905 + - 4.1e-05 + - - 2.672602 + - -0.655774 + - 0.879954 + - - 1.237275 + - 1.402253 + - 0.870701 + - - 1.237299 + - 1.402208 + - -0.870717 + - - -1.237274 + - 1.40221 + - -0.870748 + - - -1.237297 + - 1.402253 + - 0.87067 + - - -2.672601 + - -0.655818 + - -0.879897 + - - -2.672626 + - -0.655775 + - 0.87988 + - - -3.42832 + - 0.661906 + - -5.1e-05 + - - 0.907461 + - -1.980793 + - 7.3e-05 + - - -0.907461 + - -1.980792 + - 5.0e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.28712509120542 + value: -18.287125091205418 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 438dcf7e42..97dfa03238 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.332551075603675 + value: 15.332551075603671 class: ThermoData xyz_dict: coords: @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.736828146675531 + value: 14.736828146675528 class: ThermoData xyz_dict: coords: @@ -495,6 +495,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.0757241494454701 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.126033 + - 0.034186 + - -7.0e-06 + - - 0.630293 + - -0.007469 + - -0.000151 + - - -0.006495 + - -1.13187 + - -0.00092 + - - -1.405721 + - -0.771107 + - -0.000799 + - - -1.486003 + - 0.585576 + - 6.2e-05 + - - -0.262569 + - 1.123744 + - 0.000502 + - - 2.486342 + - 0.556171 + - -0.878855 + - - 2.486204 + - 0.555042 + - 0.879567 + - - 2.522288 + - -0.971168 + - -0.000621 + - - -2.461466 + - 1.009551 + - 0.000256 + - - 0.011849 + - 2.150563 + - 0.00118 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index c56ae0916f..b012bcb1a2 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -457,13 +457,87 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.229224691735097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.467871 + - -0.195304 + - -4.0e-06 + - - 0.967922 + - -0.041123 + - 3.0e-06 + - - 0.078749 + - -1.053927 + - 3.0e-05 + - - -1.55508 + - -0.500397 + - 2.9e-05 + - - -1.034506 + - 1.141193 + - -1.0e-05 + - - 0.307568 + - 1.242383 + - -2.1e-05 + - - 2.75046 + - -1.240398 + - 1.8e-05 + - - 2.899995 + - 0.27363 + - 0.877991 + - - 2.899983 + - 0.27359 + - -0.878026 + - - 0.303212 + - -2.097789 + - 5.1e-05 + - - -1.73961 + - 1.94241 + - -2.2e-05 + - - 0.835706 + - 2.172844 + - -4.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.2847329161446983 + value: 3.284732916144698 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index 8281b0e557..5dce9c773a 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.153305652621235 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.485692 + - -1.261214 + - 0.311435 + - - -0.886458 + - -1.019378 + - -0.326405 + - - -1.430547 + - 0.351985 + - 0.128627 + - - -0.334121 + - 1.39291 + - 0.037181 + - - 0.934653 + - 1.063925 + - -0.07429 + - - 1.4215 + - -0.227275 + - -0.07643 + - - 0.395529 + - -1.2642 + - 1.391365 + - - 0.926185 + - -2.189908 + - -0.013931 + - - -0.773762 + - -1.023695 + - -1.403764 + - - -1.563893 + - -1.817484 + - -0.0479 + - - -2.265443 + - 0.642152 + - -0.499676 + - - -1.802192 + - 0.282449 + - 1.147139 + - - -0.604423 + - 2.429463 + - 0.044016 + - - 1.724775 + - 1.776365 + - -0.182323 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index fb6c2094a1..a09e7909c5 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.15549447616664 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.238693 + - -0.176926 + - 0.0 + - - 1.071669 + - -0.005071 + - -0.0 + - - 0.05329 + - 1.149631 + - -0.0 + - - 0.053238 + - -0.974586 + - -0.0 + - - -0.971302 + - 0.026963 + - -0.0 + - - -2.259357 + - -0.145585 + - -0.0 + - - 0.079853 + - 1.757264 + - -0.892276 + - - 0.079853 + - 1.757264 + - 0.892276 + - - -2.925202 + - 0.692693 + - -0.0 + - - -2.676954 + - -1.1312 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -529,7 +593,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.22016436201521 + value: -53.2201643620152 class: ThermoData xyz_dict: coords: @@ -593,7 +657,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.01054760322728 + value: -42.01054760322727 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index 667d8f7197..f0fd07135b 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.406696637934854 + value: 29.406696637934846 class: ThermoData xyz_dict: coords: @@ -495,6 +495,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.201037047494246 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.438094 + - -0.171958 + - -7.3e-05 + - - 0.945006 + - -0.057138 + - -7.0e-06 + - - 0.049175 + - -1.058975 + - 0.000277 + - - -1.56488 + - -0.447515 + - 0.000238 + - - -0.91827 + - 1.154393 + - -0.000168 + - - 0.365303 + - 1.217974 + - -0.000262 + - - 2.74959 + - -1.20793 + - 0.000141 + - - 2.846628 + - 0.319187 + - 0.875446 + - - 2.84652 + - 0.318791 + - -0.875865 + - - 0.256767 + - -2.104316 + - 0.000503 + - - -1.552515 + - 2.011704 + - -0.000325 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 11c34f6e0f..a60ac780f5 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -423,6 +423,65 @@ calculated_data: - N - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.41192257482432 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.209921 + - -0.134902 + - -0.0 + - - 2.073677 + - -0.05301 + - -0.0 + - - 0.659411 + - 0.023715 + - 0.0 + - - -0.173353 + - -1.03658 + - 0.0 + - - -1.804158 + - -0.514671 + - -0.0 + - - -1.253222 + - 1.124165 + - -0.0 + - - 0.024177 + - 1.263498 + - -0.0 + - - 0.105252 + - -2.06514 + - -0.0 + - - -1.934243 + - 1.943808 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -488,7 +547,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.911243534562345 + value: 51.91124353456234 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index 7b67f39ec0..1e1785856d 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -567,6 +567,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.476583269541216 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.171052 + - 0.012456 + - -0.003157 + - - 0.689024 + - 0.124825 + - -0.000695 + - - -0.009086 + - 1.1647 + - 0.030199 + - - -1.452613 + - 0.772396 + - 0.017489 + - - -1.417806 + - -0.789469 + - -0.029554 + - - 0.016843 + - -1.089429 + - -0.037697 + - - 2.493715 + - -0.5115 + - -0.894691 + - - 2.609087 + - 0.997398 + - 0.026783 + - - 2.492625 + - -0.56422 + - 0.855628 + - - -1.93197 + - 1.147789 + - 0.908666 + - - -1.930898 + - 1.200779 + - -0.850056 + - - -1.853978 + - -1.193839 + - -0.927762 + - - -1.855092 + - -1.247175 + - 0.84213 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -810,7 +889,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.55364419874013 + value: -30.553644198740123 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index 998b026627..0201160eb4 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.79187463119546 + value: 21.79187463119545 class: ThermoData xyz_dict: coords: @@ -495,6 +495,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.1694751446253253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.108251 + - 0.028564 + - 0.000115 + - - 0.622082 + - 0.102882 + - 0.000205 + - - -0.244231 + - 1.128243 + - -0.000836 + - - -1.536448 + - 0.509732 + - 3.0e-06 + - - -1.478443 + - -0.780882 + - 0.001433 + - - -0.063599 + - -1.073059 + - 0.001594 + - - 2.451714 + - -0.509469 + - -0.87542 + - - 2.451917 + - -0.507526 + - 0.876763 + - - 2.536434 + - 1.02064 + - -0.001035 + - - -0.027377 + - 2.16829 + - -0.002019 + - - -2.486831 + - 0.991258 + - -0.000423 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index ac59bf93ae..c588e8833e 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -351,13 +351,62 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.11591201344483 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.167812 + - -0.138486 + - 4.1e-05 + - - -0.239067 + - 0.401362 + - 8.0e-06 + - - -1.238367 + - -0.278178 + - -0.000738 + - - 1.699952 + - 0.217946 + - 0.876554 + - - 1.70045 + - 0.219136 + - -0.875684 + - - 1.148401 + - -1.218632 + - -0.000699 + - - -0.301726 + - 1.486201 + - 0.000729 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.37945293356903 + value: -42.37945293356901 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index 87ece3e7f0..1100148281 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -311,7 +311,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.7700932932526332 + value: 1.7700932932526328 class: ThermoData xyz_dict: coords: @@ -423,13 +423,72 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.619152752461661 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.849463 + - -0.089648 + - 5.0e-06 + - - 0.413623 + - 0.35133 + - 8.9e-05 + - - -0.516894 + - -0.492929 + - -0.000129 + - - -1.80019 + - 0.18502 + - 1.5e-05 + - - 2.359882 + - 0.293719 + - 0.87716 + - - 2.359906 + - 0.294131 + - -0.876957 + - - 1.908154 + - -1.168922 + - -0.000248 + - - 0.197404 + - 1.403916 + - 0.00034 + - - -2.439277 + - -0.539673 + - -0.00017 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.624020760056338 + value: -7.624020760056336 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index 8c43ded678..718343b3d4 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -285,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -95.96084410982988 + value: -95.96084410982985 class: ThermoData xyz_dict: coords: @@ -387,6 +387,60 @@ calculated_data: - H - O - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -106.51317785617377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.392144 + - -0.120459 + - 0.000434 + - - -0.079656 + - 0.155979 + - -0.002542 + - - -0.621816 + - 1.228223 + - -0.013038 + - - 1.936674 + - 0.809675 + - -0.008467 + - - 1.646784 + - -0.697449 + - 0.880369 + - - 1.647138 + - -0.714389 + - -0.868052 + - - -0.782025 + - -1.008667 + - 0.008596 + - - -1.737896 + - -0.851624 + - 0.006879 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -501,7 +555,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -101.16388883618642 + value: -101.1638888361864 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index b64e0d2e4c..0f1845ab4c 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.112148549456066 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.277994 + - -0.616554 + - -0.01526 + - - 1.0e-06 + - 0.196964 + - -0.000322 + - - 5.0e-06 + - 1.407904 + - -0.00099 + - - -1.278 + - -0.616527 + - 0.015515 + - - 2.131542 + - 0.045459 + - -0.025903 + - - 1.324576 + - -1.254684 + - 0.86112 + - - 1.30347 + - -1.255651 + - -0.891804 + - - -1.324588 + - -1.25562 + - -0.860163 + - - -2.131542 + - 0.045505 + - 0.025429 + - - -1.30348 + - -1.254659 + - 0.892761 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index a86a5438c8..00eba5d60e 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -194,7 +194,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.563597405172967 + value: -6.563597405172965 class: ThermoData xyz_dict: coords: @@ -424,6 +424,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.054482696459115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.350461 + - -0.373041 + - -9.0e-06 + - - -0.09389 + - 0.083645 + - -0.000666 + - - -0.371405 + - 1.343075 + - -0.002573 + - - -1.125573 + - -0.858228 + - 0.000798 + - - 1.997038 + - 0.493164 + - -0.001426 + - - 1.565821 + - -0.973074 + - -0.877345 + - - 1.565908 + - -0.970259 + - 0.879225 + - - -2.144168 + - -0.5273 + - 0.000326 + - - -0.919544 + - -1.909408 + - 0.002391 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index 83ab42ad42..3332fa4571 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -351,6 +351,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.58722041831585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.312385 + - -0.99722 + - -0.000147 + - - 0.470985 + - 0.245545 + - 0.000483 + - - 0.827715 + - 1.376062 + - 0.00298 + - - -1.288105 + - -0.151905 + - -0.003193 + - - 1.087097 + - -1.588711 + - -0.878214 + - - 2.355739 + - -0.71744 + - 0.002117 + - - 1.084076 + - -1.591635 + - 0.875161 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -406,7 +455,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.00022772553954 + value: -61.000227725539524 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index b9b9c411e3..ba3b55a167 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -316,6 +316,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.818602422531975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.17334 + - -0.09936 + - -8.0e-06 + - - -0.25147 + - 0.409703 + - -2.7e-05 + - - -1.295751 + - -0.149146 + - 3.6e-05 + - - 1.680764 + - 0.284866 + - -0.875913 + - - 1.201914 + - -1.182018 + - 0.000111 + - - 1.680818 + - 0.285063 + - 0.875778 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 6463b42834..0649fae649 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.80516624866415 + value: 55.805166248664136 class: ThermoData xyz_dict: coords: @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.128896977450594 + value: 60.12889697745058 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - C - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.931540165210144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -2.0e-06 + - 0.593756 + - - 0.0 + - 2.0e-06 + - -0.593756 + - - -0.0 + - -5.0e-06 + - 1.644626 + - - -0.0 + - 5.0e-06 + - -1.644626 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index f4b6e749b4..796652c4ca 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -465,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.64959454752637 + value: -30.649594547526362 class: ThermoData xyz_dict: coords: @@ -891,6 +891,150 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.8283026452909 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -1.452531 + - 1.027095 + - - -0.0 + - 0.0 + - 1.543959 + - - 1.257929 + - 0.726266 + - 1.027094 + - - 1.260638 + - 0.727829 + - -0.514653 + - - 1.257929 + - -0.726266 + - -1.027095 + - - -0.0 + - -1.455659 + - -0.514653 + - - -1.257929 + - -0.726266 + - -1.027095 + - - -1.260638 + - 0.727829 + - -0.514653 + - - -1.257929 + - 0.726266 + - 1.027094 + - - 0.0 + - 1.452531 + - -1.027095 + - - -0.877061 + - -1.976082 + - 1.397301 + - - 0.877061 + - -1.976082 + - 1.397301 + - - 0.0 + - 0.0 + - 2.629337 + - - 2.149868 + - 0.228484 + - 1.397301 + - - 1.272807 + - 1.747598 + - 1.397301 + - - 2.146845 + - 1.239481 + - -0.876446 + - - 1.272807 + - -0.734855 + - -2.113418 + - - 2.149868 + - -1.241227 + - -0.681184 + - - -0.0 + - -2.478963 + - -0.876446 + - - -1.272807 + - -0.734855 + - -2.113418 + - - -2.149868 + - -1.241227 + - -0.681184 + - - -2.146845 + - 1.239481 + - -0.876446 + - - -2.149868 + - 0.228484 + - 1.397301 + - - -1.272807 + - 1.747598 + - 1.397301 + - - 0.0 + - 1.469711 + - -2.113418 + - - -0.0 + - 2.482454 + - -0.681184 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -1329,7 +1473,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.101860259843185 + value: -31.10186025984318 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 72f8fa049a..ad5bde5792 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -259,7 +259,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.93071276775705 + value: 52.930712767757036 class: ThermoData xyz_dict: coords: @@ -351,6 +351,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.89836319254395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.0e-06 + - -0.0 + - 1.292098 + - - -2.0e-06 + - -1.0e-06 + - -0.0 + - - -0.0 + - -2.0e-06 + - -1.292098 + - - 0.917579 + - 2.0e-06 + - 1.850211 + - - -0.917585 + - -2.0e-06 + - 1.85021 + - - 2.0e-06 + - -0.917584 + - -1.85021 + - - -2.0e-06 + - 0.917579 + - -1.850211 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -455,7 +504,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.225699493483035 + value: 48.22569949348302 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index 12b46521e1..e2be743362 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -388,6 +388,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.885489954237855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.227661 + - -0.0 + - 0.198413 + - - 0.0 + - 0.0 + - -0.450301 + - - -1.227661 + - 0.0 + - 0.198413 + - - 1.288976 + - -0.0 + - 1.270622 + - - 2.149373 + - -0.0 + - -0.349485 + - - 0.0 + - 0.0 + - -1.525884 + - - -2.149373 + - 0.0 + - -0.349485 + - - -1.288976 + - -0.0 + - 1.270622 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -448,7 +502,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.86831481264624 + value: 36.868314812646226 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index 48cd2dcc17..d54328ffe9 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -208,6 +208,35 @@ calculated_data: - N - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.74047629764429 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.129182 + - - -0.819284 + - -0.0 + - -0.488423 + - - 0.819284 + - -0.0 + - -0.488423 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -243,7 +272,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.82394540123987 + value: 45.823945401239854 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index 02a030c1af..b0c1b6fc04 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -316,6 +316,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.091667900035965 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.745277 + - 0.110897 + - 0.0 + - - 0.65246 + - -0.027884 + - -0.0 + - - -1.247407 + - -0.122751 + - 0.919458 + - - -1.247407 + - -0.122751 + - -0.919458 + - - 1.147346 + - 0.180351 + - -0.841071 + - - 1.147346 + - 0.180351 + - 0.841071 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index c0a680e5fe..80619074d4 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -315,6 +315,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 181.02709136409797 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.671077 + - - -0.0 + - -0.0 + - -0.59637 + - - 0.926493 + - -0.0 + - 1.210712 + - - -0.926493 + - -0.0 + - 1.210712 + - - -0.854691 + - -0.0 + - -1.135069 + - - 0.854691 + - -0.0 + - -1.135069 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -497,7 +541,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 176.38959257144637 + value: 176.38959257144634 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 0fb9f71271..3713636fef 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -243,6 +243,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.404874084161934 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3e-05 + - -3.0e-05 + - -0.042455 + - - 0.175643 + - -0.945902 + - 0.239814 + - - 0.731341 + - 0.62497 + - 0.239909 + - - -0.906907 + - 0.320778 + - 0.239993 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 6a744dc218..1f7ad6d874 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -279,6 +279,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 155.19456504303326 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1e-05 + - 4.9e-05 + - -4.1e-05 + - - 0.767665 + - -0.673502 + - -0.012009 + - - 0.324789 + - 0.87927 + - 0.405691 + - - -0.32345 + - 0.164615 + - -0.95474 + - - -0.769048 + - -0.370187 + - 0.560893 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index 66a34c2220..0cb93a354f 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.316377369974244 + value: 27.316377369974237 class: ThermoData xyz_dict: coords: @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.576442765001643 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.302499 + - -1.4e-05 + - -0.10045 + - - -0.926735 + - -1.4e-05 + - -0.060624 + - - -0.209452 + - -1.196629 + - -0.039852 + - - 1.17023 + - -1.190343 + - 9.0e-05 + - - 1.876404 + - -6.0e-06 + - 0.020524 + - - 1.170223 + - 1.190328 + - 7.3e-05 + - - -0.209458 + - 1.196606 + - -0.039867 + - - -2.813758 + - 0.853007 + - -0.115287 + - - -2.813758 + - -0.853036 + - -0.115219 + - - -0.740148 + - -2.128604 + - -0.05521 + - - 1.69615 + - -2.125072 + - 0.015321 + - - 2.94695 + - -3.0e-06 + - 0.051516 + - - 1.696139 + - 2.12506 + - 0.015292 + - - -0.74016 + - 2.128578 + - -0.055234 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 974a83ef2f..0ae678e39f 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.57946699096552 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.799197 + - -0.325721 + - 0.000241 + - - 1.744409 + - 0.648037 + - 0.00019 + - - 0.429235 + - 0.258006 + - 0.000126 + - - 0.005473 + - -1.057122 + - 0.000112 + - - -1.352267 + - -1.344197 + - 4.5e-05 + - - -2.287138 + - -0.330578 + - -6.0e-06 + - - -1.853914 + - 0.98927 + - 9.0e-06 + - - -0.509174 + - 1.28242 + - 7.5e-05 + - - 3.715809 + - 0.240968 + - 0.000281 + - - 2.758992 + - -0.950926 + - 0.883773 + - - 2.759073 + - -0.950933 + - -0.883289 + - - 0.710789 + - -1.86108 + - 0.000151 + - - -1.670148 + - -2.368167 + - 3.5e-05 + - - -3.334164 + - -0.556915 + - -5.7e-05 + - - -2.56892 + - 1.787973 + - -3.1e-05 + - - -0.153293 + - 2.291094 + - 8.7e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index d99adb150c..0c9ef224ed 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.8357687500384 + value: 44.83576875003838 class: ThermoData xyz_dict: coords: @@ -155,7 +155,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.894928543502765 + value: 44.89492854350275 class: ThermoData xyz_dict: coords: @@ -207,6 +207,35 @@ calculated_data: - N - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.75155643889475 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.179736 + - - -0.80477 + - 0.0 + - -0.520503 + - - 0.80477 + - 0.0 + - -0.520503 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index 35a4225cb4..e4bf89438c 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.6079680692267264 + value: -1.6079680692267262 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.060921060847935 + value: 14.060921060847932 class: ThermoData xyz_dict: coords: @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.662400557750004 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.198605 + - 0.244864 + - 0.0 + - - 1.31398 + - 1.313602 + - -0.0 + - - -0.045165 + - 1.078194 + - -0.0 + - - -0.522476 + - -0.223756 + - 0.0 + - - 0.360888 + - -1.288989 + - -0.0 + - - 1.724544 + - -1.055785 + - -0.0 + - - -1.979439 + - -0.455078 + - -0.0 + - - -2.808983 + - 0.427366 + - 0.0 + - - 3.255031 + - 0.426842 + - -0.0 + - - 1.686537 + - 2.318201 + - 0.0 + - - -0.7517 + - 1.883347 + - 0.0 + - - -0.013981 + - -2.295167 + - 0.0 + - - 2.411207 + - -1.878225 + - 0.0 + - - -2.26968 + - -1.50211 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -693,7 +777,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.542453159095512 + value: -22.542453159095505 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index b4a5c04aea..374635f50e 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.86224247792228 + value: 37.86224247792227 class: ThermoData xyz_dict: coords: @@ -457,6 +457,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.6389532511298386 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.106245 + - -1.380822 + - -0.000251 + - - -1.142317 + - -0.782401 + - -0.000169 + - - -1.24835 + - 0.598095 + - -0.000102 + - - -0.105822 + - 1.380171 + - -0.000117 + - - 1.142739 + - 0.781751 + - -0.000198 + - - 1.248772 + - -0.598746 + - -0.000266 + - - 0.18835 + - -2.449786 + - -0.000303 + - - -2.027014 + - -1.387987 + - -0.000158 + - - -2.215152 + - 1.061471 + - -3.9e-05 + - - -0.187928 + - 2.449135 + - -6.5e-05 + - - 2.027436 + - 1.387336 + - -0.00021 + - - 2.215575 + - -1.062122 + - -0.000329 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index 0e596054ff..f474189966 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -567,6 +567,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.1652716059681785 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.254422 + - 0.232223 + - -0.411114 + - - 0.482525 + - 0.141056 + - -0.19566 + - - -0.282097 + - 1.29734 + - -0.210961 + - - -1.656766 + - 1.22459 + - -0.071615 + - - -2.274184 + - -0.004812 + - 0.07831 + - - -1.514853 + - -1.161734 + - 0.085798 + - - -0.14016 + - -1.089362 + - -0.053519 + - - 2.582595 + - 0.336374 + - 0.872102 + - - 0.199417 + - 2.246002 + - -0.334654 + - - -2.241168 + - 2.122931 + - -0.083033 + - - -3.339282 + - -0.061155 + - 0.184391 + - - -1.989054 + - -2.116473 + - 0.196618 + - - 0.450887 + - -1.982544 + - -0.055702 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 11e8a1eda9..e32a4bf7a8 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -604,6 +604,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.165658838895673 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.839372 + - -0.000541 + - 0.001005 + - - 1.134583 + - 1.212493 + - 0.000812 + - - -0.254368 + - 1.219652 + - 0.000683 + - - -0.994594 + - -0.00035 + - 0.000743 + - - -0.254532 + - -1.220452 + - 0.000941 + - - 1.134419 + - -1.21348 + - 0.001068 + - - -2.398772 + - -0.000255 + - 0.000614 + - - 2.911232 + - -0.000613 + - 0.001105 + - - 1.671728 + - 2.140593 + - 0.000764 + - - -0.788618 + - 2.150153 + - 0.000535 + - - -0.788908 + - -2.150881 + - 0.00099 + - - 1.671439 + - -2.141652 + - 0.001216 + - - -2.953414 + - -0.9186 + - 0.000659 + - - -2.953291 + - 0.918164 + - 0.000465 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 6394231e78..a7c64619d6 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.210745110294714 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.863088 + - -1.2e-05 + - -0.0 + - - 1.127804 + - 1.188988 + - 0.0 + - - -0.239675 + - 1.211165 + - 1.0e-06 + - - -1.035448 + - -1.0e-06 + - 2.0e-06 + - - -0.239685 + - -1.211173 + - 1.0e-06 + - - 1.127795 + - -1.189007 + - 0.0 + - - -2.405106 + - 4.0e-06 + - 2.0e-06 + - - 2.936265 + - -1.6e-05 + - -1.0e-06 + - - 1.656619 + - 2.129499 + - 0.0 + - - -0.759065 + - 2.153528 + - 1.0e-06 + - - -0.759082 + - -2.153532 + - 1.0e-06 + - - 1.656603 + - -2.129522 + - 0.0 + - - -2.966231 + - 0.91844 + - 3.0e-06 + - - -2.966238 + - -0.918428 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index c30116d0dd..d1ab619ca4 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.03295298576463 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.362779 + - -0.741856 + - -0.0 + - - 0.314463 + - -1.0e-06 + - -1.131356 + - - -0.362774 + - 0.741857 + - 0.0 + - - 0.314463 + - -1.0e-06 + - 1.131356 + - - -1.11762 + - -1.487541 + - -0.0 + - - 1.388644 + - -5.0e-06 + - -1.186121 + - - -0.191784 + - 0.0 + - -2.078606 + - - -1.11761 + - 1.487548 + - 0.0 + - - 1.388644 + - -5.0e-06 + - 1.186121 + - - -0.191784 + - 0.0 + - 2.078606 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index 602f4dce8d..7b6725c70c 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -75,6 +75,30 @@ calculated_data: symbols: - Br - Cl + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.5500779563709863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.699666 + - - 0.0 + - 0.0 + - -1.438597 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index 4ba5e38db0..199354b845 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -75,6 +75,30 @@ calculated_data: symbols: - Br - F + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.59610848642874 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.359936 + - - 0.0 + - 0.0 + - -1.397195 + isotopes: + - 79 + - 19 + symbols: + - Br + - F LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -129,7 +153,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.620254529098869 + value: -15.620254529098865 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index 13aef772bb..5d1b977a41 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -76,6 +76,30 @@ calculated_data: symbols: - Br - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.022866398598026 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.392862 + - - 0.0 + - 0.0 + - -1.464786 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index 21af3b9cff..d535cf9ecd 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -123,6 +123,45 @@ calculated_data: - F - Br - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -110.61943081582878 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.923206 + - -0.38008 + - -0.0 + - - 1.504349 + - 0.16234 + - -1.100473 + - - 1.504349 + - 0.16234 + - 1.100473 + - - -0.955574 + - 0.014332 + - 0.0 + - - 1.051724 + - -1.440278 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -168,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -106.27915223350773 + value: -106.2791522335077 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index bd348a421c..7ade755857 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -123,6 +123,45 @@ calculated_data: - Cl - Cl - Br + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.76990472567366 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.408652 + - 4.6e-05 + - 0.000488 + - - -1.00193 + - -0.066546 + - -1.674761 + - - -0.997858 + - 1.485073 + - 0.781772 + - - -0.998055 + - -1.418157 + - 0.897246 + - - 1.526692 + - -0.000206 + - -0.002562 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index 80d34ab124..854d175685 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -152.22914766602588 + value: -152.22914766602585 class: ThermoData xyz_dict: coords: @@ -123,6 +123,45 @@ calculated_data: - F - F - Br + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -167.64124686062448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.793511 + - -0.000171 + - 5.4e-05 + - - -1.266671 + - -0.508723 + - -1.143881 + - - -1.26624 + - -0.736968 + - 1.012353 + - - -1.267311 + - 1.244507 + - 0.131902 + - - 1.104185 + - 0.000728 + - -0.000231 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index 1eaabf6285..75893689da 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -62.08689406729315 + value: -62.08689406729314 class: ThermoData xyz_dict: coords: @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.901675076597705 + value: -55.9016750765977 class: ThermoData xyz_dict: coords: @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -74.26850208639718 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.095829 + - 0.274428 + - 0.788391 + - - -1.499968 + - -0.155168 + - -0.56519 + - - -0.145094 + - -0.856571 + - -0.402333 + - - 0.949247 + - 0.104504 + - 0.035784 + - - 2.129657 + - -0.494763 + - 0.33683 + - - 0.793707 + - 1.310728 + - 0.099505 + - - -1.434224 + - 0.98272 + - 1.266869 + - - -3.061979 + - 0.746522 + - 0.649008 + - - -2.230353 + - -0.583845 + - 1.439518 + - - -1.364768 + - 0.718905 + - -1.188369 + - - -2.1849 + - -0.82697 + - -1.070672 + - - -0.218494 + - -1.661228 + - 0.322835 + - - 0.167631 + - -1.298153 + - -1.345237 + - - 2.258344 + - -1.47984 + - 0.286163 + - - 2.898948 + - 0.075052 + - 0.616803 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index 3583b1f741..f42b2dbe75 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -207,6 +207,35 @@ calculated_data: - C - O - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -97.66834180925197 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.15576 + - - 0.0 + - 0.0 + - -1.15576 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 8b6d72781d..0cb059a864 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -207,6 +207,35 @@ calculated_data: - S - C - S + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.551567275972118 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.0e-06 + - 0.0 + - 1.541503 + - - -7.0e-06 + - 0.0 + - 0.0 + - - -7.0e-06 + - -0.0 + - -1.541503 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index f5bba4ab4c..c6ec8eb655 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -171,6 +171,30 @@ calculated_data: symbols: - C - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.05637958673344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.64478 + - - 0.0 + - 0.0 + - -0.48417 + isotopes: + - 12 + - 16 + symbols: + - C + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -225,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.35787129592349 + value: -24.357871295923484 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index c4eaf5fef9..27587894b8 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -315,6 +315,50 @@ calculated_data: - O - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -147.9222116499109 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.089715 + - 0.0 + - 0.652466 + - - -0.0 + - -0.0 + - -0.120706 + - - -0.0 + - 0.0 + - -1.322758 + - - -1.089715 + - 0.0 + - 0.652466 + - - 1.901525 + - 0.0 + - 0.128371 + - - -1.901525 + - 0.0 + - 0.128371 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index e9cedd404a..b2330d3155 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -155,7 +155,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.916652837054368 + value: -29.91665283705436 class: ThermoData xyz_dict: coords: @@ -184,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.87265810570885 + value: -28.872658105708847 class: ThermoData xyz_dict: coords: @@ -207,13 +207,42 @@ calculated_data: - O - C - S + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.762455385222225 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - -1.675286 + - - 0.0 + - -0.0 + - -0.528268 + - - -0.0 + - -0.0 + - 1.036512 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.526079310460574 + value: -45.52607931046056 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 4c0404a478..7ccb0b824f 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.916707326078582 + value: -13.916707326078578 class: ThermoData xyz_dict: coords: @@ -171,6 +171,30 @@ calculated_data: symbols: - Cl - F + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.277711678308211 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.568121 + - - 0.0 + - 0.0 + - -1.067937 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -249,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.271270764651845 + value: -14.271270764651842 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index e4c5301531..892f253a12 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.93756389471761 + value: 24.937563894717602 class: ThermoData xyz_dict: coords: @@ -172,6 +172,30 @@ calculated_data: symbols: - Cl - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.91654242245754 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.563181 + - - 0.0 + - 0.0 + - -1.125951 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 5c1c15d230..b821f69d5d 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -207,6 +207,35 @@ calculated_data: - Cl - O - Cl + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.333818064966287 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.421558 + - -0.0 + - 0.177556 + - - -0.0 + - 0.0 + - -0.760089 + - - -1.421558 + - -0.0 + - 0.177556 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index 60ea01fa04..ef99d4fb3d 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.871594317021643 + value: 30.871594317021636 class: ThermoData xyz_dict: coords: @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.084221593065823 + value: 28.084221593065816 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.878584394862918 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.264996 + - -0.003833 + - 7.3e-05 + - - 1.573647 + - 1.19511 + - 3.6e-05 + - - 0.189851 + - 1.202552 + - -3.9e-05 + - - -0.490545 + - 0.002142 + - -7.6e-05 + - - 0.184638 + - -1.201207 + - -4.0e-05 + - - 1.568453 + - -1.199767 + - 3.5e-05 + - - -2.24095 + - 0.005938 + - -0.00017 + - - 3.336388 + - -0.006157 + - 0.000131 + - - 2.106529 + - 2.124715 + - 6.5e-05 + - - -0.354081 + - 2.124261 + - -6.8e-05 + - - -0.363287 + - -2.120548 + - -6.9e-05 + - - 2.097298 + - -2.131674 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -759,7 +833,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.609918671874954 + value: 14.60991867187495 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index a728c6f990..d6d85e24a9 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -150,6 +150,35 @@ calculated_data: - Cl - O - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.205880738574837 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.814984 + - -0.044769 + - 0.0 + - - -1.173407 + - 0.488375 + - 0.0 + - - -2.130037 + - -0.37598 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 88a8b22ebd..3bb3fb6e16 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.5529015196621 + value: -26.552901519662097 class: ThermoData xyz_dict: coords: @@ -387,13 +387,67 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.490349361689894 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.608536 + - -0.359333 + - -9.0e-06 + - - 0.478807 + - 0.669444 + - -3.4e-05 + - - -1.141304 + - -0.157391 + - 0.000287 + - - 2.563977 + - 0.154712 + - -0.000202 + - - 1.551197 + - -0.986722 + - 0.879416 + - - 1.550989 + - -0.986994 + - -0.879225 + - - 0.500137 + - 1.288544 + - 0.880799 + - - 0.499928 + - 1.288271 + - -0.881065 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.438194582736436 + value: -28.43819458273643 class: ThermoData xyz_dict: coords: @@ -447,7 +501,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.23165217869847 + value: -28.231652178698464 class: ThermoData xyz_dict: coords: @@ -555,7 +609,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.958886778566388 + value: -26.95888677856638 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index 7dfded93c8..a35c0c6c66 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.753151788615774 + value: -21.753151788615767 class: ThermoData xyz_dict: coords: @@ -279,13 +279,52 @@ calculated_data: - Cl - Cl - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.89194658996601 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000372 + - -5.1e-05 + - 0.463883 + - - 1.670505 + - -0.256897 + - -0.083637 + - - -1.05738 + - -1.318147 + - -0.082817 + - - -0.612507 + - 1.574897 + - -0.08294 + - - 0.000695 + - -5.6e-05 + - 1.533273 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.899374109012133 + value: -28.899374109012125 class: ThermoData xyz_dict: coords: @@ -402,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.345216296655106 + value: -24.3452162966551 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index a7a6bb9b8c..9d3d3babc0 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -279,13 +279,52 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.030670530109695 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.13625 + - -6.3e-05 + - 1.6e-05 + - - 0.669693 + - 0.000139 + - -5.7e-05 + - - -1.470477 + - -0.51273 + - -0.885304 + - - -1.470407 + - -0.510506 + - 0.886646 + - - -1.470613 + - 1.022935 + - -0.001255 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.383778400406523 + value: -20.383778400406516 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index c6f63a743e..b599a18775 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.189964827306422 + value: 28.189964827306415 class: ThermoData xyz_dict: coords: @@ -244,6 +244,40 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.157662979314484 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.121232 + - -0.047605 + - 1.6e-05 + - - 0.600935 + - 0.010778 + - 3.9e-05 + - - -1.616697 + - 0.019525 + - 0.942949 + - - -1.616663 + - 0.018517 + - -0.943004 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -284,7 +318,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.41380175924866 + value: 26.413801759248653 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 8ec92e7b02..198aa47c7b 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 77.8222020257866 + value: 77.82220202578657 class: ThermoData xyz_dict: coords: @@ -207,13 +207,42 @@ calculated_data: - C - Cl - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.52507863069793 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.187169 + - 0.164285 + - 0.0 + - - -0.541953 + - -0.000733 + - 0.0 + - - 1.550708 + - -0.870035 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 74.3002155740101 + value: 74.30021557401007 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index 64eac9b6ec..8f89eb3da3 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -243,6 +243,40 @@ calculated_data: - O - O - Cl + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.15694153017063 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.748579 + - -0.313412 + - -0.09028 + - - 0.54689 + - 0.742121 + - 0.4856 + - - -0.546892 + - 0.742114 + - -0.485607 + - - -1.748579 + - -0.313415 + - 0.090285 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index 48486b6ecf..27519ae9b0 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -169.9365011379299 + value: -169.93650113792984 class: ThermoData xyz_dict: coords: @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -166.0662107297637 + value: -166.06621072976364 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - F - F - Cl + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -181.95833439683128 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.340126 + - -1.1e-05 + - -4.4e-05 + - - 0.807353 + - 1.176358 + - 0.430046 + - - 0.806906 + - -0.215675 + - -1.234033 + - - 0.80732 + - -0.960793 + - 0.803543 + - - -1.395444 + - 8.4e-05 + - 0.000343 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index d3c061419c..2da0b4012c 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -208,13 +208,42 @@ calculated_data: - N - C - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.14152433593873 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.255289 + - - -0.0 + - 0.0 + - -0.065075 + - - 0.0 + - 0.0 + - 1.153099 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.392487662815636 + value: 25.39248766281563 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 25ed4f5fa8..ebfb87e6e2 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.9323990696976763 + value: -2.932399069697676 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - C - N - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.597393881086117 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.105695 + - 0.093114 + - 0.0 + - - -0.200673 + - 0.0203 + - -0.0 + - - -1.339736 + - -0.017838 + - 0.0 + - - 1.550976 + - -0.769067 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -283,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.195440347026033 + value: -6.1954403470260315 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index d9f435242a..916c9d056e 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -171,6 +171,30 @@ calculated_data: symbols: - C - N + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.08852784029372 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.628091 + - - 0.0 + - 0.0 + - -0.538225 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index b169d1c416..8fc779d00f 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -389,7 +389,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.914918175107916 + value: 13.914918175107912 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.12111565812832664 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.097629 + - 3.7e-05 + - -0.114528 + - - 3.7e-05 + - -1.097629 + - 0.114528 + - - -1.097629 + - -3.7e-05 + - -0.114528 + - - -3.7e-05 + - 1.097629 + - 0.114528 + - - 1.44838 + - 4.9e-05 + - -1.137645 + - - 1.93919 + - 6.6e-05 + - 0.562213 + - - 6.6e-05 + - -1.93919 + - -0.562213 + - - 4.9e-05 + - -1.44838 + - 1.137645 + - - -1.93919 + - -6.6e-05 + - 0.562213 + - - -1.44838 + - -4.9e-05 + - -1.137645 + - - -4.9e-05 + - 1.44838 + - 1.137645 + - - -6.6e-05 + - 1.93919 + - -0.562213 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 70ef5e8e3b..d8f8a0c174 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -459,13 +459,77 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.222677391047203 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.711394 + - -0.7968 + - -3.0e-06 + - - -0.711478 + - 0.796736 + - 4.0e-06 + - - 0.822098 + - 0.663157 + - 3.0e-06 + - - 0.822168 + - -0.663059 + - -2.0e-06 + - - -1.138416 + - -1.241699 + - -0.88793 + - - -1.138415 + - -1.241707 + - 0.887921 + - - -1.138546 + - 1.241599 + - -0.887919 + - - -1.138546 + - 1.241591 + - 0.887931 + - - 1.599645 + - 1.395732 + - 6.0e-06 + - - 1.599792 + - -1.395552 + - -6.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.70428481167796 + value: 33.70428481167795 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index 4dd358d276..c77b877a2c 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.9927774238239193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.878077 + - 0.070476 + - 0.139817 + - - -0.537676 + - -0.013351 + - -0.401838 + - - 0.488864 + - -1.106478 + - 0.087086 + - - 1.603146 + - -0.00597 + - 0.044197 + - - 0.475229 + - 1.081531 + - 0.059978 + - - -2.537079 + - -0.570996 + - -0.260783 + - - -1.916033 + - 0.068208 + - 1.142934 + - - -0.596073 + - -0.026603 + - -1.481384 + - - 0.624397 + - -1.984904 + - -0.527748 + - - 0.268505 + - -1.395952 + - 1.107575 + - - 2.308773 + - 0.00838 + - 0.860722 + - - 2.132001 + - -0.014467 + - -0.899108 + - - 0.251174 + - 1.393951 + - 1.072289 + - - 0.592406 + - 1.946819 + - -0.574856 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index a378f31bd6..d0445e0245 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.91419754978205 + value: -27.914197549782042 class: ThermoData xyz_dict: coords: @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.083856883119566 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.139961 + - -1.457662 + - 0.240366 + - - -1.332439 + - -0.607638 + - -0.239851 + - - -1.192365 + - 0.850123 + - 0.240215 + - - 0.13996 + - 1.457662 + - -0.240366 + - - 1.332438 + - 0.607638 + - 0.239851 + - - 1.192363 + - -0.850123 + - -0.240215 + - - -0.143475 + - -1.495874 + - 1.326339 + - - -0.237784 + - -2.475665 + - -0.122675 + - - -1.367673 + - -0.623777 + - -1.32581 + - - -2.262837 + - -1.031897 + - 0.123549 + - - -2.025112 + - 1.443717 + - -0.122931 + - - -1.223573 + - 0.872643 + - 1.326184 + - - 0.237783 + - 2.475665 + - 0.122675 + - - 0.143474 + - 1.495874 + - -1.326339 + - - 2.262836 + - 1.031898 + - -0.123549 + - - 1.367672 + - 0.623777 + - 1.32581 + - - 2.025111 + - -1.443717 + - 0.122931 + - - 1.223572 + - -0.872643 + - -1.326184 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -1065,7 +1169,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.233492238568495 + value: -24.233492238568488 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index 6b03b6c828..b8e71d2ade 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.31785155486641 + value: -40.3178515548664 class: ThermoData xyz_dict: coords: @@ -711,6 +711,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -68.65359267292538 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.257816 + - -3.3e-05 + - 0.444415 + - - -1.149834 + - -1.9e-05 + - -0.046846 + - - -0.394552 + - 1.26999 + - -0.38143 + - - 0.998189 + - 1.26399 + - 0.292159 + - - 1.786893 + - 1.7e-05 + - -0.097087 + - - 0.998219 + - -1.263976 + - 0.292155 + - - -0.394521 + - -1.270008 + - -0.381434 + - - -0.264114 + - 1.319152 + - -1.459297 + - - -0.983088 + - 2.11913 + - -0.062284 + - - 0.873519 + - 1.291903 + - 1.369941 + - - 1.542948 + - 2.154713 + - 0.001934 + - - 1.964069 + - 2.1e-05 + - -1.168843 + - - 2.75315 + - 2.8e-05 + - 0.395224 + - - 0.87355 + - -1.291895 + - 1.369938 + - - 1.543 + - -2.154685 + - 0.001929 + - - -0.264082 + - -1.319164 + - -1.4593 + - - -0.983036 + - -2.119163 + - -0.062289 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -816,7 +915,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.3847587750968 + value: -61.384758775096785 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index 884407a129..34cf3b5ed8 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -495,6 +495,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.474671376093468 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.006114 + - -1.227919 + - -3.0e-06 + - - -1.180218 + - -0.278808 + - -1.0e-06 + - - -0.747367 + - 0.978041 + - 1.0e-06 + - - 0.737312 + - 0.985527 + - 1.0e-06 + - - 1.182816 + - -0.266892 + - -1.0e-06 + - - 0.009323 + - -1.864339 + - -0.88067 + - - 0.009323 + - -1.864342 + - 0.880662 + - - -2.19715 + - -0.607799 + - -2.0e-06 + - - -1.351829 + - 1.85986 + - 2.0e-06 + - - 1.332851 + - 1.873397 + - 2.0e-06 + - - 2.203013 + - -0.585612 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -570,7 +639,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.311210700270305 + value: 25.311210700270298 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index fca8cd31eb..69667a8716 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -711,6 +711,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.69203578431649 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.576897 + - 0.000328 + - 0.747885 + - - -0.883307 + - 0.000518 + - -0.550139 + - - 0.083063 + - 1.196444 + - -0.574974 + - - 1.215434 + - 0.781944 + - 0.402399 + - - 1.214882 + - -0.783025 + - 0.401877 + - - 0.08222 + - -1.196073 + - -0.575775 + - - -2.120302 + - 0.829062 + - 0.915127 + - - -2.120888 + - -0.828134 + - 0.914571 + - - -1.556322 + - 0.001041 + - -1.405464 + - - 0.472907 + - 1.31557 + - -1.580221 + - - -0.398057 + - 2.122283 + - -0.2831 + - - 0.990984 + - 1.145333 + - 1.394062 + - - 2.171341 + - 1.185429 + - 0.094237 + - - 2.170505 + - -1.186979 + - 0.093447 + - - 0.990172 + - -1.146918 + - 1.393296 + - - 0.471982 + - -1.314799 + - -1.581101 + - - -0.399552 + - -2.121768 + - -0.284522 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 12071554a7..0a5e24bd4f 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.762615084076515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.890205 + - -0.965323 + - -0.005331 + - - -0.658859 + - -1.115833 + - 0.144302 + - - -1.238776 + - 0.264223 + - -0.250092 + - - -0.168021 + - 1.251524 + - 0.259257 + - - 1.160287 + - 0.568179 + - -0.147002 + - - 1.248191 + - -1.497603 + - -0.876975 + - - 1.39792 + - -1.369145 + - 0.86092 + - - -0.909399 + - -1.325245 + - 1.177801 + - - -1.051064 + - -1.91862 + - -0.466296 + - - -2.217075 + - 0.440999 + - 0.17865 + - - -1.315965 + - 0.340017 + - -1.329822 + - - -0.270365 + - 2.24327 + - -0.162766 + - - -0.23137 + - 1.327696 + - 1.33986 + - - 1.994719 + - 0.89277 + - 0.460852 + - - 1.382689 + - 0.808028 + - -1.180323 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index 2d9e7fc37e..1e06a086c0 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.258646651673438 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.140071 + - -0.000846 + - -0.021106 + - - -0.360238 + - -0.000311 + - -0.388484 + - - 0.429243 + - 1.20591 + - 0.159568 + - - 1.913517 + - 0.785087 + - -0.01822 + - - 1.913874 + - -0.78494 + - -0.018778 + - - 0.429791 + - -1.206564 + - 0.158709 + - - -2.03491 + - -0.001295 + - 1.302697 + - - -0.300099 + - 8.9e-05 + - -1.470883 + - - 0.186326 + - 2.12529 + - -0.354811 + - - 0.199307 + - 1.32909 + - 1.212194 + - - 2.293119 + - 1.156431 + - -0.961466 + - - 2.534933 + - 1.184508 + - 0.771836 + - - 2.293646 + - -1.155442 + - -0.962287 + - - 2.53547 + - -1.18464 + - 0.770996 + - - 0.187291 + - -2.125687 + - -0.356327 + - - 0.19991 + - -1.330599 + - 1.211246 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index c112495315..eef981afcb 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -567,6 +567,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.949523869497937 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.1e-05 + - -1.236833 + - -0.129098 + - - -1.242854 + - -0.317068 + - 0.095556 + - - -0.658628 + - 1.082469 + - -0.028934 + - - 0.658696 + - 1.082426 + - -0.02894 + - - 1.242833 + - -0.317149 + - 0.095545 + - - -5.7e-05 + - -1.59297 + - -1.151154 + - - -6.6e-05 + - -2.091624 + - 0.532634 + - - -1.669838 + - -0.462683 + - 1.083278 + - - -2.020363 + - -0.506257 + - -0.634731 + - - -1.276654 + - 1.955976 + - -0.081235 + - - 1.276779 + - 1.955893 + - -0.081246 + - - 2.020324 + - -0.506388 + - -0.634748 + - - 1.669815 + - -0.462792 + - 1.083264 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index f755b57915..833100adb5 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -316,13 +316,57 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 117.98032564528498 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.828952 + - 0.189337 + - -0.0 + - - -0.737644 + - 0.378329 + - -0.0 + - - -0.281467 + - -0.840553 + - 0.0 + - - 1.364824 + - 0.381687 + - 0.90922 + - - 1.364824 + - 0.381687 + - -0.90922 + - - -1.499796 + - 1.11073 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 119.9812960815128 + value: 119.98129608151277 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 1c0368469e..38ae3d4213 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 118.16792050378936 + value: 118.16792050378933 class: ThermoData xyz_dict: coords: @@ -316,6 +316,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 107.59339487589396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.4129 + - 0.010001 + - 0.64169 + - - -0.439513 + - 0.015953 + - -0.664877 + - - 0.89232 + - -0.140864 + - 0.009071 + - - -0.961544 + - 0.075355 + - 1.546056 + - - -0.998065 + - 0.065131 + - -1.561582 + - - 1.730389 + - 0.528996 + - 0.029642 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 48a7293cc7..6f9f3aa62e 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.610666360837442 + value: 18.61066636083744 class: ThermoData xyz_dict: coords: @@ -423,6 +423,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.929115115956939 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.834562 + - -0.257805 + - 0.0 + - - -0.193958 + - 0.851679 + - -0.0 + - - -0.640539 + - -0.593787 + - 0.0 + - - 1.385791 + - -0.428109 + - 0.903143 + - - 1.385791 + - -0.428109 + - -0.903143 + - - -0.322085 + - 1.414209 + - 0.903143 + - - -0.322085 + - 1.414209 + - -0.903143 + - - -1.063641 + - -0.986013 + - 0.903143 + - - -1.063641 + - -0.986013 + - -0.903143 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -665,7 +724,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.91514260420918 + value: 14.915142604209176 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 67e0a0c059..9722114c90 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.91836469335193 + value: 48.91836469335192 class: ThermoData xyz_dict: coords: @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.0853810609972 + value: 55.085381060997186 class: ThermoData xyz_dict: coords: @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.484800493451914 + value: 55.4848004934519 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.06521339036409 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.217695 + - 0.236139 + - 2.0e-06 + - - -1.139207 + - -0.133812 + - -1.0e-06 + - - 0.213794 + - -0.594965 + - -1.0e-06 + - - 1.248254 + - 0.230394 + - 0.751722 + - - 1.248255 + - 0.230394 + - -0.751722 + - - 0.325875 + - -1.660018 + - -1.0e-06 + - - 2.019081 + - -0.314706 + - 1.257804 + - - 0.897851 + - 1.106966 + - 1.256686 + - - 0.897852 + - 1.106965 + - -1.256686 + - - 2.019083 + - -0.314706 + - -1.257803 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index c7d1565f4c..f1d9718871 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -351,6 +351,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.42890869468575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.875754 + - -1.0e-06 + - 0.0 + - - -0.505753 + - -1.0e-06 + - -0.64082 + - - -0.505753 + - -1.0e-06 + - 0.64082 + - - 1.45371 + - 0.906372 + - 0.0 + - - 1.45371 + - -0.906373 + - -0.0 + - - -1.041607 + - -1.0e-06 + - -1.553523 + - - -1.041607 + - -1.0e-06 + - 1.553523 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index 1b83310be3..ffaeddd83d 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -279,6 +279,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 110.74518336606177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.658578 + - -0.0 + - 0.319402 + - - 0.0 + - 0.0 + - -0.962425 + - - -0.658578 + - -0.0 + - 0.319402 + - - 1.558066 + - 0.0 + - 0.877452 + - - -1.558066 + - -0.0 + - 0.877452 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 942a8ecf1d..0bc072d913 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -156,7 +156,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 59.50318902013706 + value: 59.50318902013704 class: ThermoData xyz_dict: coords: @@ -208,6 +208,35 @@ calculated_data: - N - N - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.31131096872916 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.676857 + - -0.063016 + - 0.0 + - - -0.524255 + - 0.157051 + - 0.0 + - - -1.123002 + - -0.682079 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -272,7 +301,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.170017575200646 + value: 57.17001757520063 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 61f669f6a2..84931a77de 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 247.04388927106004 + value: 247.04388927105998 class: ThermoData xyz_dict: coords: @@ -207,6 +207,35 @@ calculated_data: - N - N - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 250.4911918820194 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -9.0e-06 + - 0.637919 + - - 0.0 + - 1.8e-05 + - -0.437851 + - - -0.0 + - 4.3e-05 + - -1.463653 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -271,7 +300,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 246.0401561171355 + value: 246.04015611713544 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index 9e944cabd5..6654fe3607 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.737656096055257 + value: 7.737656096055256 class: ThermoData xyz_dict: coords: @@ -75,6 +75,30 @@ calculated_data: symbols: - Br - Br + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.242114170708951 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.135131 + - - 0.0 + - 0.0 + - -1.135131 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -230,7 +254,7 @@ reference_data: uncertainty: 0.3 uncertainty_type: +|- units: kJ/mol - value: 190.20000000000007 + value: 190.2000000000001 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index 46ac3dcefa..2a2fae0387 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.42289923265878 + value: -24.42289923265877 class: ThermoData xyz_dict: coords: @@ -107,6 +107,40 @@ calculated_data: - Br - Br - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.2643239988417 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.774431 + - - -1.58031 + - 0.0 + - -0.295857 + - - 1.58031 + - 0.0 + - -0.295857 + - - 0.0 + - 0.0 + - 1.952381 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -147,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.345325298034087 + value: -26.34532529803408 class: ThermoData xyz_dict: coords: @@ -181,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.05897838383189 + value: -27.05897838383188 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index 4a4dcbcfef..fa2f57123b 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -171,6 +171,30 @@ calculated_data: symbols: - Cl - Cl + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.4032880429156733 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.998189 + - - 0.0 + - 0.0 + - -0.998189 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index cec30d423f..67890bdc5e 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -243,6 +243,40 @@ calculated_data: - C - C - Cl + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.24664331844354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.232653 + - 0.000156 + - 5.0e-06 + - - 0.590368 + - 6.3e-05 + - 5.0e-06 + - - -0.590402 + - -4.0e-06 + - 6.0e-06 + - - -2.232686 + - -9.8e-05 + - 6.0e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -283,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.519135620926996 + value: 48.51913562092698 class: ThermoData xyz_dict: coords: @@ -317,7 +351,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.264509293055056 + value: 60.26450929305504 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index c1396c960a..6ab3e0c86e 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.46015076121285 + value: -22.460150761212848 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.785496578741597 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.775041 + - - -1.479844 + - -0.0 + - -0.221672 + - - 1.479844 + - -0.0 + - -0.221672 + - - 0.0 + - -0.886545 + - 1.377868 + - - 0.0 + - 0.886545 + - 1.377869 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index de84c6ddd0..b4609a6813 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -244,6 +244,40 @@ calculated_data: - Cl - Cl - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.514132252080147 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.095453 + - -0.691666 + - -0.0 + - - -0.014594 + - 0.173231 + - -1.478077 + - - -0.014594 + - 0.173231 + - 1.478077 + - - -0.196441 + - -1.71789 + - -0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 9fa14acc15..5f64caea17 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -207,6 +207,35 @@ calculated_data: - C - Cl - Cl + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.898600411253376 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.845335 + - - -1.423009 + - 0.0 + - -0.150234 + - - 1.423009 + - 0.0 + - -0.150234 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -242,7 +271,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.19926299119449 + value: 51.19926299119447 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index b4149b4c62..f5ec33e0eb 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -305,7 +305,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.40432447816661 + value: -47.4043244781666 class: ThermoData xyz_dict: coords: @@ -399,7 +399,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -35.967890617409665 + value: -35.96789061740965 class: ThermoData xyz_dict: coords: @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.13233290190966 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.679873 + - 0.068375 + - -0.021284 + - - 1.355401 + - 0.825461 + - 0.19611 + - - 1.0e-06 + - -0.156879 + - -0.458984 + - - 0.0 + - -1.454072 + - 0.287517 + - - -1.355399 + - 0.825461 + - 0.19611 + - - -2.679872 + - 0.068376 + - -0.021285 + - - 2.904563 + - -0.02739 + - -1.077353 + - - 2.595579 + - -0.921323 + - 0.407756 + - - 3.494781 + - 0.595493 + - 0.458476 + - - 1.192504 + - 0.977503 + - 1.25636 + - - 1.360814 + - 1.786099 + - -0.304758 + - - -1.360812 + - 1.786099 + - -0.304758 + - - -1.192503 + - 0.977503 + - 1.256359 + - - -2.595579 + - -0.921322 + - 0.407755 + - - -3.49478 + - 0.595494 + - 0.458474 + - - -2.904561 + - -0.027389 + - -1.077354 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index 139e6f30a9..b2c671dffd 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.779077700115906 + value: -23.7790777001159 class: ThermoData xyz_dict: coords: @@ -711,6 +711,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.4560905828649 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1e-05 + - 1.280189 + - -0.358383 + - - 5.0e-06 + - -0.062554 + - 0.235542 + - - -1.232912 + - -0.70498 + - -0.265912 + - - -2.462883 + - -0.008952 + - 0.319334 + - - 1.232935 + - -0.70494 + - -0.265933 + - - 2.462894 + - -0.008872 + - 0.319292 + - - -2.4e-05 + - 1.876553 + - 0.403255 + - - -1.197929 + - -1.738716 + - 0.054304 + - - -1.257315 + - -0.673835 + - -1.350726 + - - -3.372918 + - -0.497628 + - -0.009228 + - - -2.482483 + - 1.021169 + - -0.007112 + - - -2.420055 + - -0.036421 + - 1.401342 + - - 1.197991 + - -1.738677 + - 0.054284 + - - 1.257319 + - -0.673795 + - -1.350748 + - - 3.372939 + - -0.49752 + - -0.009286 + - - 2.482454 + - 1.021249 + - -0.007155 + - - 2.420085 + - -0.036343 + - 1.4013 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index ccdca46410..190a5368c5 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -171,13 +171,37 @@ calculated_data: symbols: - F - F + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.5520101315737942 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.701232 + - - 0.0 + - 0.0 + - -0.701232 + isotopes: + - 19 + - 19 + symbols: + - F + - F LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.20697651431074582 + value: -0.20697651431074576 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index aa054dbad1..348b275eae 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -114.39482860254549 + value: -114.39482860254546 class: ThermoData xyz_dict: coords: @@ -207,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -114.64118096627318 + value: -114.64118096627315 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - F - Cl - Cl + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -131.69991212954096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - -0.327355 + - - -0.0 + - 1.092566 + - -1.119878 + - - -0.0 + - -1.092566 + - -1.119878 + - - -1.454471 + - -0.0 + - 0.648176 + - - 1.454471 + - -0.0 + - 0.648176 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -441,7 +480,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -118.50856927660077 + value: -118.50856927660074 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 9644251b9f..7db4d11c64 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.1342637407217 + value: 12.134263740721696 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.507716912652652 + value: 13.507716912652649 class: ThermoData xyz_dict: coords: @@ -243,13 +243,47 @@ calculated_data: - O - O - F + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.667784480081558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.402217 + - -0.115792 + - 0.487499 + - - 0.576458 + - 0.431738 + - -0.546726 + - - -0.576458 + - -0.431738 + - -0.546726 + - - -1.402217 + - 0.115792 + - 0.487499 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.124469526877927 + value: 6.124469526877926 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index 0d3478fd1c..3f0ece3450 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -207,13 +207,42 @@ calculated_data: - C - F - F + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.37772883371485 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.608424 + - - -1.041452 + - 0.0 + - -0.204739 + - - 1.041452 + - 0.0 + - -0.204739 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.98035202253079 + value: -49.980352022530774 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 5517dbee0f..b19c2ddbfd 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -243,6 +243,40 @@ calculated_data: - F - F - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -152.5261783448691 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.142906 + - -0.0 + - 0.0 + - - -0.630714 + - 1.072035 + - -0.0 + - - -0.63072 + - -1.072032 + - -0.0 + - - 1.312199 + - -3.0e-06 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 689e5c223b..5acb047d19 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.16135970540432 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.192984 + - 0.172435 + - -0.078155 + - - 0.994614 + - 0.182724 + - 0.016703 + - - 0.120386 + - 1.419134 + - 0.199111 + - - -1.284782 + - 1.061912 + - -0.298619 + - - -1.566806 + - -0.377639 + - 0.193804 + - - -0.007313 + - -1.295086 + - -0.021843 + - - 0.098826 + - 1.651308 + - 1.260211 + - - 0.570396 + - 2.2492 + - -0.326167 + - - -2.032685 + - 1.748062 + - 0.073706 + - - -1.304728 + - 1.078007 + - -1.381022 + - - -2.344168 + - -0.855785 + - -0.382392 + - - -1.847603 + - -0.377835 + - 1.237402 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 52e0cfb910..09c6d280ca 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.2059812810513 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.363981 + - -0.260444 + - -0.091058 + - - 1.174038 + - -0.077611 + - -0.030414 + - - 0.14125 + - -1.202977 + - -0.184448 + - - -1.505083 + - -0.501139 + - 0.103846 + - - -0.928224 + - 1.184455 + - -0.316226 + - - 0.510609 + - 1.272115 + - 0.208663 + - - 0.225639 + - -1.617775 + - -1.181077 + - - 0.354436 + - -1.988174 + - 0.527198 + - - -0.959877 + - 1.328668 + - -1.387005 + - - -1.580695 + - 1.902868 + - 0.155397 + - - 0.498965 + - 1.447726 + - 1.280161 + - - 1.088264 + - 2.053923 + - -0.263959 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index ab6eb52dd6..fd2c523ced 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -171,6 +171,30 @@ calculated_data: symbols: - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.2970955806112863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.367412 + - - 0.0 + - 0.0 + - -0.367412 + isotopes: + - 1 + - 1 + symbols: + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index e12d98e3e9..e58515e967 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -77.42499154755691 + value: -77.42499154755689 class: ThermoData xyz_dict: coords: @@ -567,6 +567,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.07962296107912 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.788937 + - -0.59343 + - 0.253112 + - - -0.987153 + - 0.205592 + - -0.640029 + - - 8.0e-06 + - 0.992604 + - 1.4e-05 + - - 0.987157 + - 0.205562 + - 0.640036 + - - 1.788931 + - -0.593448 + - -0.253126 + - - -2.468047 + - -1.158768 + - -0.365346 + - - -2.355497 + - 0.038013 + - 0.930108 + - - -1.1698 + - -1.262058 + - 0.834153 + - - -0.429402 + - 1.606871 + - 0.778356 + - - 0.429426 + - 1.606885 + - -0.778312 + - - 1.169784 + - -1.262053 + - -0.834184 + - - 2.355499 + - 0.038004 + - -0.930105 + - - 2.468032 + - -1.158812 + - 0.365318 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -652,7 +731,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -86.7882590063007 + value: -86.78825900630068 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 597f9c1d65..9e466ca088 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.965977686151113 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.82302 + - -0.805797 + - 0.372534 + - - 0.896227 + - 0.500465 + - -0.491148 + - - -0.896221 + - 0.500473 + - 0.491145 + - - -1.823032 + - -0.805768 + - -0.372551 + - - 2.815927 + - -0.824286 + - -0.059738 + - - 1.358859 + - -1.770849 + - 0.230239 + - - 1.895151 + - -0.582711 + - 1.426409 + - - -1.89516 + - -0.582669 + - -1.426423 + - - -1.358884 + - -1.770828 + - -0.230265 + - - -2.81594 + - -0.824247 + - 0.059721 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 10c7cfd08a..872ec5152f 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -98.81588881278023 + value: -98.8158888127802 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -118.03552200490083 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.656096 + - 1.723874 + - -0.158747 + - - -0.091587 + - 0.767494 + - 0.616275 + - - 0.89099 + - -0.446122 + - 0.952716 + - - 1.889585 + - -0.862251 + - -0.046254 + - - -1.000221 + - -0.0003 + - -0.466517 + - - -1.923302 + - -1.024872 + - 0.011761 + - - 1.388262 + - -1.305763 + - -0.892282 + - - 2.458242 + - -0.00414 + - -0.362165 + - - 2.509978 + - -1.582047 + - 0.457266 + - - -2.590542 + - -0.618963 + - 0.760699 + - - -2.485337 + - -1.337536 + - -0.850599 + - - -1.372126 + - -1.855082 + - 0.42695 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index 4622c4c6bf..82651aeafa 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -423,6 +423,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.76334880986634 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.201311 + - -0.203978 + - -4.8e-05 + - - -0.0 + - 0.576504 + - -2.6e-05 + - - -1.201311 + - -0.203978 + - 4.3e-05 + - - 1.265289 + - -0.835179 + - 0.881631 + - - 2.026548 + - 0.491521 + - -0.0001 + - - 1.265222 + - -0.835231 + - -0.881695 + - - -1.265222 + - -0.835179 + - 0.881727 + - - -1.265289 + - -0.835232 + - -0.881599 + - - -2.026548 + - 0.491521 + - 5.3e-05 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index aceaeef0ea..dccdaf8ebc 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -178,7 +178,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -165.8025430798765 + value: -165.80254307987644 class: ThermoData xyz_dict: coords: @@ -567,6 +567,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -169.25210262004435 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.06086 + - -1.139785 + - -0.023976 + - - -0.945773 + - -0.489227 + - -0.739211 + - - 3.0e-06 + - 0.501228 + - 2.0e-06 + - - -0.739593 + - 1.189342 + - 0.993931 + - - 0.739606 + - 1.189334 + - -0.993927 + - - 0.945768 + - -0.489237 + - 0.739215 + - - 2.060849 + - -1.139805 + - 0.023981 + - - -2.610428 + - -1.656793 + - -0.788672 + - - -2.657929 + - -0.385099 + - 0.457584 + - - -1.659957 + - -1.828754 + - 0.702729 + - - 2.657926 + - -0.385126 + - -0.457578 + - - 2.610411 + - -1.656819 + - 0.788678 + - - 1.65994 + - -1.828771 + - -0.702725 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -731,7 +810,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -160.6738254246227 + value: -160.67382542462263 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index d12bd033a0..dd38dc3e77 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -423,6 +423,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.69322662919792 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.382974 + - -0.513425 + - -1.1e-05 + - - -0.0 + - 0.658459 + - 0.000483 + - - -1.382974 + - -0.513426 + - 4.3e-05 + - - 1.361241 + - -1.137019 + - 0.88391 + - - 2.299866 + - 0.060983 + - 0.000201 + - - 1.361207 + - -1.136313 + - -0.884429 + - - -1.361242 + - -1.136313 + - -0.884376 + - - -2.299866 + - 0.060982 + - 0.000291 + - - -1.361206 + - -1.137019 + - 0.883964 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index 24956d3140..a4587313af 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.80651914242453 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.337037 + - -0.792509 + - 0.180036 + - - -9.0e-06 + - 0.23412 + - -0.424247 + - - -7.4e-05 + - 1.494848 + - 0.370088 + - - 1.337123 + - -0.792373 + - 0.180038 + - - -2.271199 + - -0.300367 + - -0.057391 + - - -1.312383 + - -1.762461 + - -0.299972 + - - -1.268663 + - -0.902983 + - 1.255106 + - - 1.268759 + - -0.902854 + - 1.255108 + - - 1.312568 + - -1.762327 + - -0.29997 + - - 2.271235 + - -0.300136 + - -0.057388 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 6545f3648b..cdbf1747f0 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.382540199517897 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.232714 + - -0.232378 + - 0.025786 + - - -2.0e-06 + - 0.551141 + - -0.093073 + - - -1.232718 + - -0.232369 + - 0.025836 + - - 2.088227 + - 0.423414 + - -0.075574 + - - 1.319739 + - -0.773457 + - 0.970015 + - - 1.268762 + - -0.957006 + - -0.778941 + - - 1.3e-05 + - 1.361057 + - 0.499823 + - - -1.268803 + - -0.956998 + - -0.77889 + - - -1.31971 + - -0.773447 + - 0.970069 + - - -2.088231 + - 0.423428 + - -0.075491 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index 2737f74210..ceba385aa8 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 47.6393062536277 + value: 47.63930625362769 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index 66f904f6be..ebc2c5c3d2 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -351,6 +351,55 @@ calculated_data: - N - O - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.993552679297498 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.093808 + - -0.940283 + - 0.83484 + - - 1.206258 + - 0.02431 + - 0.110339 + - - 2.132832 + - 0.478095 + - -0.509011 + - - 0.000719 + - 0.872851 + - -0.000248 + - - -1.206219 + - 0.026238 + - -0.110363 + - - -1.095365 + - -0.938934 + - -0.834339 + - - -2.132039 + - 0.481886 + - 0.508747 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index a1306e69d3..e77e7c1054 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -315,13 +315,57 @@ calculated_data: - N - O - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.83549134290496 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.282751 + - -1.11009 + - -0.0 + - - 0.818866 + - 0.000832 + - 0.0 + - - 1.28034 + - 1.112758 + - -0.0 + - - -0.818639 + - -0.000944 + - 0.0 + - - -1.280113 + - -1.112869 + - -0.0 + - - -1.282523 + - 1.109979 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.765019349235205 + value: -2.765019349235204 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index b05d35c460..275dcd70f4 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.35181449143259 + value: 24.351814491432584 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - N - O - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.536995194486254 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.540448 + - -1.242766 + - 0.0 + - - -0.569936 + - -0.022578 + - -0.0 + - - 0.931895 + - 0.711426 + - 0.0 + - - 1.72107 + - -0.128578 + - -0.0 + - - -1.493756 + - 0.769134 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index 389afab373..fde3c415a9 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -171,13 +171,37 @@ calculated_data: symbols: - N - N + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.29443420015546024 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.541417 + - - 0.0 + - 0.0 + - -0.541417 + isotopes: + - 14 + - 14 + symbols: + - N + - N LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.9468548091695415 + value: -0.9468548091695412 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index 16f1079417..7f4da34348 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -207,6 +207,35 @@ calculated_data: - O - O - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.1608128023721 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.699668 + - 0.120965 + - 0.0 + - - -0.83812 + - -0.00873 + - 0.0 + - - 0.955367 + - -0.820898 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index ecbeee993b..68961137dc 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -208,6 +208,35 @@ calculated_data: - O - O - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.966004988249823 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.646019 + - 0.131311 + - 0.0 + - - -0.779241 + - -0.027515 + - 0.0 + - - 0.973376 + - -0.78523 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 792eb952c7..ef31897fc2 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -279,6 +279,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.06736729661367226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.754058 + - -3.4e-05 + - -0.0 + - - -0.453965 + - 0.761005 + - 0.0 + - - -0.454038 + - -0.760959 + - 0.0 + - - 1.306236 + - -6.1e-05 + - -0.914264 + - - 1.306235 + - -6.1e-05 + - 0.914264 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -402,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.8179168822982685 + value: 5.817916882298268 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index 1601f8dfd9..e373d01167 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -172,6 +172,30 @@ calculated_data: symbols: - O - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.2856910915015912 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.619794 + - - 0.0 + - 0.0 + - -0.619794 + isotopes: + - 16 + - 16 + symbols: + - O + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -346,6 +370,6 @@ reference_data: zpe: class: ScalarQuantity units: kJ/mol - value: 9.419155000000005 + value: 9.419155000000007 smiles: '[O][O]' symmetry_number: 2.0 diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index 7c7b54d8f2..2de97d6c75 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.946110934048072 + value: 30.946110934048065 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.358329297095516 + value: 28.35832929709551 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.86000683898717 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.305008 + - -0.318504 + - -0.0 + - - -0.076145 + - 0.554329 + - 0.0 + - - -1.065232 + - -0.155795 + - -0.0 + - - -0.968012 + - -1.22494 + - 0.0 + - - -2.046652 + - 0.283918 + - -0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index 7a37e8a019..fc8fa39a1e 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.68058376705443 + value: -10.680583767054426 class: ThermoData xyz_dict: coords: @@ -207,6 +207,35 @@ calculated_data: - S - S - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.79326897978324 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.262967 + - -0.164028 + - 0.0 + - - -0.493392 + - 0.439282 + - 0.0 + - - -1.544378 + - -0.552279 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index ddf35bc533..7bf6b6af77 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.808150017834837 + value: 30.80815001783483 class: ThermoData xyz_dict: coords: @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.107323487929897 + value: 31.107323487929893 class: ThermoData xyz_dict: coords: @@ -154,7 +154,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.23251735549246 + value: 30.232517355492455 class: ThermoData xyz_dict: coords: @@ -172,6 +172,30 @@ calculated_data: symbols: - S - S + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.7174569109243 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.933869 + - - 0.0 + - 0.0 + - -0.933869 + isotopes: + - 32 + - 32 + symbols: + - S + - S LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -250,7 +274,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.02066008159475 + value: 31.020660081594745 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index 7dd37d036f..cfeabcfecb 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -387,6 +387,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.570833189352236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.771209 + - 1.3e-05 + - -4.2e-05 + - - 0.771209 + - -1.3e-05 + - 4.2e-05 + - - -1.156038 + - 0.042975 + - -1.012652 + - - -1.156134 + - -0.898387 + - 0.469031 + - - -1.156109 + - 0.855469 + - 0.543433 + - - 1.156134 + - 0.898387 + - -0.469031 + - - 1.156109 + - -0.85547 + - -0.543433 + - - 1.156038 + - -0.042975 + - 1.012652 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index d915bfe2dc..04268f29cd 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.9313010947626617 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.153755 + - -0.210425 + - 1.7e-05 + - - 0.63368 + - 0.446603 + - 1.9e-05 + - - 0.384892 + - 1.736938 + - 2.1e-05 + - - -0.633689 + - -0.446605 + - 1.9e-05 + - - -0.384901 + - -1.736941 + - 2.1e-05 + - - -2.153765 + - 0.210422 + - 1.6e-05 + - - 1.145226 + - 2.384865 + - 2.1e-05 + - - -0.560012 + - 2.07452 + - 2.2e-05 + - - 0.560003 + - -2.074523 + - 2.2e-05 + - - -1.145236 + - -2.384867 + - 2.1e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index 7afb1e65bd..04b60a3f3e 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -134,7 +134,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.937011358056415 + value: -10.937011358056413 class: ThermoData xyz_dict: coords: @@ -423,13 +423,72 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.6775499508993 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.64313 + - -0.35423 + - -0.05635 + - - 0.486944 + - 0.648887 + - 0.090744 + - - -1.164015 + - -0.113865 + - -0.079703 + - - 1.588471 + - -0.857449 + - -1.013031 + - - 1.604187 + - -1.102815 + - 0.726517 + - - 2.59523 + - 0.161242 + - 0.014099 + - - 0.536366 + - 1.392818 + - -0.693742 + - - 0.54489 + - 1.166922 + - 1.037656 + - - -1.089127 + - -0.916708 + - 0.974792 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.645999626054017 + value: -18.64599962605401 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 4be994b0ea..175610822e 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -423,6 +423,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.726903402050105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.225635 + - -0.220705 + - -1.0e-05 + - - -0.075738 + - 0.573443 + - -3.2e-05 + - - -1.142174 + - -0.400638 + - 7.4e-05 + - - 1.263139 + - -0.852469 + - 0.877665 + - - 1.263087 + - -0.852602 + - -0.877592 + - - 2.082683 + - 0.4424 + - -8.6e-05 + - - -0.127079 + - 1.208183 + - 0.878725 + - - -0.127131 + - 1.208049 + - -0.878882 + - - -2.004986 + - 0.033919 + - 6.7e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -488,7 +547,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.19366626911351 + value: -56.19366626911349 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 29726a188f..99ab82b9dc 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -351,6 +351,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.539921502360965 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.20417 + - -0.197832 + - 0.0 + - - 0.054836 + - 0.43874 + - -0.0 + - - -1.20414 + - -0.117806 + - 0.0 + - - 1.270473 + - -1.269508 + - -0.0 + - - 2.124268 + - 0.347953 + - -0.0 + - - -0.013878 + - 1.505837 + - -0.0 + - - -1.185817 + - -1.083471 + - -0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index 3313a0fd3c..b147ae2e64 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -387,6 +387,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.3282017615096 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.186698 + - -0.204809 + - -3.0e-06 + - - -0.236745 + - 0.488938 + - 5.0e-06 + - - -1.256691 + - -0.386981 + - 8.7e-05 + - - 1.260451 + - -0.840966 + - 0.878347 + - - 1.260394 + - -0.841063 + - -0.878288 + - - 2.012871 + - 0.509659 + - -7.0e-05 + - - -0.173379 + - 1.202058 + - 0.872461 + - - -0.173436 + - 1.20196 + - -0.872536 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index 659cb808d5..318c1434c8 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.8459318200059878 + value: -1.8459318200059875 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index 1bdc5db694..b68bebe799 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -567,6 +567,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.667878536813433 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.534807 + - -0.986367 + - -0.140643 + - - 1.820281 + - -0.106944 + - -0.029148 + - - 0.881245 + - 1.015859 + - 0.113508 + - - -0.428894 + - 0.687547 + - -0.336065 + - - -1.132431 + - -0.297587 + - 0.460192 + - - -2.506357 + - -0.460879 + - -0.17692 + - - 1.219301 + - 1.840427 + - -0.49555 + - - 0.878606 + - 1.327968 + - 1.152244 + - - -0.586825 + - -1.233079 + - 0.456393 + - - -1.214415 + - 0.051957 + - 1.484125 + - - -3.094707 + - -1.188572 + - 0.369064 + - - -2.394327 + - -0.79147 + - -1.200791 + - - -3.024766 + - 0.488673 + - -0.175925 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -731,7 +810,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.587745697346625 + value: -15.587745697346623 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index 093f16dbf8..0bc2081bd7 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -567,6 +567,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.85165587986611 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.093777 + - -0.5567 + - 3.0e-06 + - - 1.374611 + - 0.545428 + - -6.0e-06 + - - 0.010449 + - 0.664462 + - -1.7e-05 + - - -0.813641 + - -0.519606 + - -2.1e-05 + - - -2.256759 + - -0.031432 + - -3.5e-05 + - - 3.162104 + - -0.489328 + - 1.2e-05 + - - 1.670332 + - -1.54001 + - 2.0e-06 + - - 1.825473 + - 1.516644 + - -4.0e-06 + - - -0.599995 + - -1.114896 + - -0.879491 + - - -0.60001 + - -1.11489 + - 0.879457 + - - -2.436218 + - 0.574234 + - 0.878199 + - - -2.436203 + - 0.574228 + - -0.878276 + - - -2.942566 + - -0.870339 + - -3.8e-05 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index fba06f4002..3d65b55d43 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -100.2273553115627 + value: -100.22735531156269 class: ThermoData xyz_dict: coords: @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -112.07975051632955 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.126364 + - -0.896125 + - -4.5e-05 + - - 1.067592 + - 0.168458 + - 4.2e-05 + - - -0.165505 + - -0.387277 + - 7.6e-05 + - - -1.32692 + - 0.496412 + - 0.000159 + - - -2.544973 + - -0.415714 + - 0.000127 + - - 1.238497 + - 1.3599 + - 7.7e-05 + - - 2.003959 + - -1.522602 + - 0.874368 + - - 3.102795 + - -0.438974 + - -6.3e-05 + - - 2.003892 + - -1.522525 + - -0.874505 + - - -1.290585 + - 1.126922 + - -0.875628 + - - -1.290547 + - 1.126808 + - 0.876026 + - - -2.532872 + - -1.047296 + - 0.878468 + - - -3.455214 + - 0.172208 + - 0.000188 + - - -2.532914 + - -1.047179 + - -0.878298 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index f1e158c6eb..8b141173ab 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.167673169736958 + value: -13.167673169736954 class: ThermoData xyz_dict: coords: @@ -171,6 +171,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.07697037302548 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.06875 + - -0.401854 + - -1.4e-05 + - - 1.008423 + - 0.700009 + - -7.4e-05 + - - -0.793455 + - -0.07953 + - 0.00047 + - - 1.96981 + - -1.024924 + - -0.878657 + - - 3.057403 + - 0.046133 + - -0.000317 + - - 1.970156 + - -1.024496 + - 0.878971 + - - 1.065858 + - 1.315799 + - 0.881746 + - - 1.065512 + - 1.315369 + - -0.882216 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 946d4ad2d4..32143b95d1 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.81802141573499 + value: -107.81802141573496 class: ThermoData xyz_dict: coords: @@ -556,7 +556,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.21767254904609 + value: -107.21767254904607 class: ThermoData xyz_dict: coords: @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -127.10851698047557 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.624679 + - 0.053217 + - -0.593269 + - - 1.339812 + - 0.844682 + - -0.389101 + - - 0.686149 + - 0.390762 + - 0.855893 + - - -0.365169 + - -0.810361 + - 0.887727 + - - -0.211146 + - -1.489703 + - -0.387785 + - - -1.736666 + - -0.000588 + - 0.795395 + - - -2.247527 + - 0.528278 + - -0.473317 + - - 3.252629 + - 0.136937 + - 0.283839 + - - 2.380851 + - -0.986128 + - -0.762519 + - - 3.165327 + - 0.434473 + - -1.451797 + - - 0.672073 + - 0.709576 + - -1.222987 + - - 1.5273 + - 1.891978 + - -0.223815 + - - -2.045496 + - -0.173865 + - -1.265166 + - - -1.784594 + - 1.481337 + - -0.680557 + - - -3.306046 + - 0.652806 + - -0.327216 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index 9e01dd0d65..fbced8cffa 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.83210879333271 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.737402 + - -0.001228 + - 0.62792 + - - -1.713172 + - -0.871506 + - -0.120906 + - - -0.681504 + - -0.032249 + - -0.901606 + - - 0.45132 + - 0.945911 + - 0.137421 + - - 1.590435 + - -0.337157 + - 0.747866 + - - 2.600671 + - -0.827681 + - -0.30468 + - - -2.238501 + - 0.650727 + - 1.333306 + - - -3.442629 + - -0.620603 + - 1.170894 + - - -3.295641 + - 0.61305 + - -0.071123 + - - -2.232472 + - -1.51059 + - -0.829281 + - - -1.202411 + - -1.522226 + - 0.579613 + - - -0.099233 + - -0.664066 + - -1.559304 + - - -1.198064 + - 0.688733 + - -1.52449 + - - 2.117284 + - 0.12103 + - 1.575758 + - - 1.021965 + - -1.165859 + - 1.148203 + - - 3.268012 + - -1.563245 + - 0.132766 + - - 2.097849 + - -1.289238 + - -1.14549 + - - 3.190882 + - 0.001164 + - -0.67402 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index 0909da0068..d9814552d4 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -352,6 +352,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.72021925746482 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.704655 + - 5.0e-05 + - -0.001237 + - - 0.802177 + - 0.000223 + - -0.03569 + - - -1.106903 + - -0.872933 + - -0.502973 + - - -1.106663 + - 0.883955 + - -0.483673 + - - -1.077343 + - -0.011144 + - 1.022398 + - - 1.347581 + - -0.921419 + - 0.036417 + - - 1.347832 + - 0.919909 + - 0.056644 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -505,7 +554,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.967054618803683 + value: 28.967054618803676 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index 1967b28d11..157c926d87 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -545,7 +545,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.30575642292723 + value: 29.305756422927224 class: ThermoData xyz_dict: coords: @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.201915132270507 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.300678 + - 0.00731 + - -0.241706 + - - 1.616592 + - 1.20018 + - -0.086175 + - - 0.262889 + - 1.193014 + - 0.200784 + - - -0.427898 + - -0.003039 + - 0.336346 + - - 0.267552 + - -1.193849 + - 0.18007 + - - 1.621265 + - -1.190743 + - -0.106924 + - - -1.920631 + - -0.008301 + - 0.606606 + - - -2.722727 + - 0.001609 + - -0.715781 + - - 3.349704 + - 0.011272 + - -0.462 + - - 2.135662 + - 2.133244 + - -0.185389 + - - -0.260122 + - 2.122238 + - 0.32376 + - - -0.251818 + - -2.127104 + - 0.286883 + - - 2.143974 + - -2.11991 + - -0.222298 + - - -2.18566 + - -0.887748 + - 1.182749 + - - -2.189074 + - 0.859973 + - 1.197916 + - - -2.477204 + - -0.870351 + - -1.310339 + - - -2.480632 + - 0.88471 + - -1.295107 + - - -3.789832 + - -0.002168 + - -0.520769 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 9d067c9686..75a137b79d 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -747,13 +747,117 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.951945306484394 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.458853 + - -0.343943 + - 0.065806 + - - 1.305464 + - 0.622413 + - -0.269922 + - - -0.000526 + - 0.208645 + - 0.398969 + - - -0.704399 + - -1.093821 + - -0.122008 + - - -2.079075 + - -0.343707 + - -0.049859 + - - -1.29574 + - 1.011578 + - 0.028554 + - - 3.377181 + - -0.041365 + - -0.425445 + - - 2.219549 + - -1.351521 + - -0.256333 + - - 2.638137 + - -0.364278 + - 1.135638 + - - 1.571735 + - 1.626466 + - 0.049051 + - - 1.158247 + - 0.654116 + - -1.345559 + - - 0.119892 + - 0.16524 + - 1.475064 + - - -0.600893 + - -1.986602 + - 0.477239 + - - -0.422661 + - -1.302642 + - -1.14662 + - - -2.599832 + - -0.556134 + - 0.873847 + - - -2.749386 + - -0.472512 + - -0.886688 + - - -1.201702 + - 1.470714 + - -0.947565 + - - -1.644254 + - 1.740783 + - 0.745541 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.849031819826974 + value: -11.84903181982697 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index 21e7b291b7..00d4ae59c5 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -92.25598241219619 + value: -92.25598241219616 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -93.73103495162295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.392487 + - -0.600251 + - -0.172372 + - - 0.740297 + - 0.595665 + - 0.28019 + - - -0.671936 + - 0.630669 + - -0.282187 + - - -1.259799 + - -0.611265 + - 0.177459 + - - 0.780056 + - -1.332451 + - -0.009287 + - - 1.318066 + - 1.434081 + - -0.076311 + - - 0.68802 + - 0.631244 + - 1.361732 + - - -0.629678 + - 0.659162 + - -1.3639 + - - -1.219501 + - 1.490824 + - 0.082183 + - - -2.124823 + - -0.767378 + - -0.220581 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -593,7 +657,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.4765051530487 + value: -90.47650515304868 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 820299558a..c913bd393c 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.863581778911486 + value: 13.863581778911483 class: ThermoData xyz_dict: coords: @@ -315,6 +315,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.826707078983862 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.657455 + - -3.7e-05 + - -0.0 + - - -0.657476 + - 7.0e-06 + - -2.0e-06 + - - 1.224951 + - 0.911368 + - 0.0 + - - 1.22489 + - -0.911479 + - 0.0 + - - -1.224911 + - 0.911449 + - -2.0e-06 + - - -1.224971 + - -0.911398 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index 402fc17f09..6dc7071836 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.185171823858435 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.417383 + - -0.572499 + - -0.198279 + - - 0.727987 + - 0.618435 + - 0.307438 + - - -0.678741 + - 0.634612 + - -0.296461 + - - -1.405087 + - -0.571719 + - 0.147842 + - - 2.32735 + - -0.722254 + - 0.197792 + - - 0.825277 + - -1.379762 + - -0.113809 + - - 1.262947 + - 1.506336 + - -0.007666 + - - 0.641575 + - 0.652142 + - 1.39567 + - - -0.57521 + - 0.582884 + - -1.370921 + - - -1.186257 + - 1.562803 + - -0.039264 + - - -1.690051 + - -0.53249 + - 1.110847 + - - -2.17154 + - -0.829625 + - -0.446317 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index 12cc1eee6c..945e4a4721 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.20332064905848 + value: 84.20332064905847 class: ThermoData xyz_dict: coords: @@ -146,7 +146,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.39614546029328 + value: 84.39614546029325 class: ThermoData xyz_dict: coords: @@ -234,7 +234,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 86.14778396646665 + value: 86.14778396646663 class: ThermoData xyz_dict: coords: @@ -316,6 +316,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 82.5989446954174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.859817 + - 0.173363 + - -0.000548 + - - -0.622379 + - -0.02484 + - -0.000116 + - - 1.663254 + - -0.537168 + - 0.000679 + - - -0.94953 + - -0.576177 + - -0.878472 + - - -1.130322 + - 0.933354 + - -0.001818 + - - -0.949439 + - -0.573005 + - 0.880257 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index 6e1b62be9c..d9d0409543 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -91,7 +91,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 119.50595383434072 + value: 119.50595383434069 class: ThermoData xyz_dict: coords: @@ -280,6 +280,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 118.01071921883329 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.987903 + - 7.0e-06 + - -0.133671 + - - 0.505591 + - 2.0e-06 + - 0.03941 + - - 0.667648 + - -2.0e-05 + - 1.121284 + - - 0.979376 + - -0.890047 + - -0.364218 + - - 0.979383 + - 0.890053 + - -0.364206 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -325,7 +364,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 118.33119505749097 + value: 118.33119505749094 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index f60081b0df..16e2141100 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.600482413832182 + value: -9.60048241383218 class: ThermoData xyz_dict: coords: @@ -351,7 +351,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.5675236355519315 + value: -7.56752363555193 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index 4446452701..ee24fa6dae 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.78009133313841 + value: -25.780091333138405 class: ThermoData xyz_dict: coords: @@ -531,13 +531,87 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.87942162828041 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.824075 + - 3.0e-06 + - 0.0 + - - 1.128665 + - 1.197433 + - -0.0 + - - -0.25423 + - 1.200118 + - -0.0 + - - -0.92355 + - -2.0e-06 + - 0.0 + - - -0.254226 + - -1.20012 + - -0.0 + - - 1.128669 + - -1.19743 + - 0.0 + - - -2.282481 + - -5.0e-06 + - -0.0 + - - 2.895195 + - 4.0e-06 + - -0.0 + - - 1.660242 + - 2.127604 + - 0.0 + - - -0.812066 + - 2.112646 + - -0.0 + - - -0.812058 + - -2.11265 + - 0.0 + - - 1.66025 + - -2.1276 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.81169328754826 + value: -40.811693287548245 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index 6e94a1aa32..0ddc617406 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -208,6 +208,35 @@ calculated_data: - F - O - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 85.46418637991844 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.166736 + - -0.8089 + - 0.0 + - - 0.131287 + - 1.594486 + - 0.0 + - - -1.444107 + - -0.764079 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index 361eb830f4..0b9ac02bee 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.75804993852658 + value: -61.75804993852657 class: ThermoData xyz_dict: coords: @@ -387,6 +387,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -68.12501007266404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.195174 + - -0.219132 + - -0.0 + - - -0.113121 + - 0.55582 + - -0.0 + - - -1.185544 + - -0.359307 + - 6.0e-06 + - - 2.036184 + - 0.463114 + - -5.0e-06 + - - 1.254001 + - -0.849239 + - -0.878012 + - - 1.254005 + - -0.849232 + - 0.878016 + - - -0.198435 + - 1.176728 + - 0.879096 + - - -0.198439 + - 1.176721 + - -0.879101 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 92e28063ba..3bcd8c8dda 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -279,6 +279,45 @@ calculated_data: - F - F - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -173.57872327651836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.7e-05 + - 2.5e-05 + - -0.347954 + - - 0.595547 + - -1.109201 + - 0.125741 + - - -1.258384 + - 0.038846 + - 0.125874 + - - 0.66282 + - 1.070373 + - 0.125828 + - - -7.6e-05 + - 7.0e-05 + - -1.413955 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index 70af8df1cf..6b68cfaa31 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -208,13 +208,42 @@ calculated_data: - F - C - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.406964455187044 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110856 + - -0.120576 + - 0.0 + - - -0.127347 + - 0.398774 + - 0.0 + - - -1.151617 + - -0.162219 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -46.15117125342308 + value: -46.151171253423065 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index 7172910c2a..e644d52a05 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -207,6 +207,35 @@ calculated_data: - C - F - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.70804800834089 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.711354 + - 0.177928 + - 0.0 + - - -0.611896 + - -0.024904 + - 0.0 + - - 1.123262 + - -0.849234 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index 8d2c26e2ae..e1e9b19972 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -172,6 +172,30 @@ calculated_data: symbols: - C - F + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.70396674199811 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.783223 + - - 0.0 + - 0.0 + - -0.528925 + isotopes: + - 12 + - 19 + symbols: + - C + - F LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index a228ff1c0e..37d7525385 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -172,6 +172,30 @@ calculated_data: symbols: - O - F + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.53270229323199 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.223558 + - - 0.0 + - 0.0 + - -1.144938 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -202,7 +226,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.90151819645909 + value: 23.901518196459083 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 4dd26ae888..b8908b6769 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.79065006160856 + value: -24.790650061608552 class: ThermoData xyz_dict: coords: @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.779746513536796 + value: -25.77974651353679 class: ThermoData xyz_dict: coords: @@ -243,13 +243,47 @@ calculated_data: - O - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.02992114356212 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.5284 + - - 0.0 + - 0.0 + - -0.678508 + - - 0.9133 + - 0.0 + - 1.110892 + - - -0.9133 + - 0.0 + - 1.110892 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.378781148316918 + value: -28.37878114831691 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index addf29666e..a095c95b40 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -100.51069957985493 + value: -100.5106995798549 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -118.24614588314395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.315553 + - - -1.135317 + - -0.0 + - -0.204778 + - - 1.135317 + - -0.0 + - -0.204778 + - - 0.0 + - -0.0 + - 1.441156 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index d0681df0c2..f9cc1928a7 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -87.67388150961204 + value: -87.67388150961202 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.88963704182285 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.149105 + - -0.41337 + - 0.000178 + - - -1.153387 + - 0.239274 + - 5.5e-05 + - - 1.099975 + - 0.100064 + - 0.000395 + - - -0.096193 + - -1.486112 + - 0.000133 + - - 1.105802 + - 1.069574 + - 0.000444 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index bfe9fd0337..274ad14b80 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -207,6 +207,35 @@ calculated_data: - C - O - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.1558951784545402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.588538 + - 0.23183 + - 0.0 + - - -0.623219 + - -0.047157 + - 0.0 + - - 1.266028 + - -0.855267 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 0c474ca4d5..ae10e41c10 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -243,6 +243,40 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.678736549577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.682972 + - -0.433573 + - -0.0 + - - 1.588563 + - 0.330453 + - 0.0 + - - -1.01329 + - 0.070012 + - 0.0 + - - 0.741451 + - -1.505648 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index cc24b22cc5..9a0a202581 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -87.88852392746998 + value: -87.88852392746995 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -95.84370019721086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.090448 + - -0.195033 + - 0.0 + - - -0.125595 + - 0.385828 + - -0.0 + - - -1.124992 + - -0.241136 + - 0.0 + - - -0.02211 + - 1.452148 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index 855d2a80a8..92b6c801ec 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -208,6 +208,35 @@ calculated_data: - C - H - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.699198157619786 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.562313 + - -0.140195 + - 0.0 + - - 1.371378 + - 0.597463 + - 0.0 + - - -0.604522 + - 0.036824 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index a3955f8ff9..a4449179c3 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -216,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.004572930626423 + value: -31.00457293062642 class: ThermoData xyz_dict: coords: @@ -244,6 +244,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.62864906154538 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.08156 + - -0.341818 + - -9.0e-06 + - - -1.111961 + - 0.259454 + - 8.0e-06 + - - 1.156255 + - 0.23577 + - 7.0e-06 + - - 0.037268 + - -1.415504 + - -3.9e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index e382da1351..3c21485c51 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -243,13 +243,47 @@ calculated_data: - N - C - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.607604002793465 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.107694 + - -0.125615 + - 0.0 + - - -0.261815 + - 0.02651 + - -0.0 + - - -1.423798 + - -0.000482 + - 0.0 + - - 1.459093 + - 0.783101 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.72650890336191 + value: 51.726508903361896 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 5aae23f1d1..be66282a8d 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.43976253677176 + value: 57.439762536771745 class: ThermoData xyz_dict: coords: @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.87598941270079 + value: 53.875989412700775 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.26215067604371 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.091516 + - -1.2e-05 + - -0.0 + - - 0.770151 + - -2.0e-06 + - 0.0 + - - -0.133073 + - 1.179096 + - -0.0 + - - -1.394127 + - 0.744535 + - 0.0 + - - -1.394138 + - -0.744507 + - 0.0 + - - -0.13309 + - -1.179087 + - -0.0 + - - 2.655219 + - 0.913364 + - 0.0 + - - 2.655206 + - -0.913397 + - 0.0 + - - 0.20717 + - 2.191589 + - 0.0 + - - -2.278416 + - 1.343957 + - -0.0 + - - -2.278436 + - -1.343916 + - -0.0 + - - 0.207137 + - -2.191585 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index c70565e707..560b2edd2a 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -423,6 +423,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.286597399008585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000258 + - -1.161322 + - 0.0 + - - -1.109408 + - -0.340689 + - -0.0 + - - -0.725234 + - 0.942806 + - 0.0 + - - 0.724841 + - 0.943119 + - -0.0 + - - 1.10957 + - -0.340209 + - 0.0 + - - -2.055463 + - -0.822742 + - 0.0 + - - -1.360091 + - 1.797482 + - -0.0 + - - 1.359329 + - 1.79807 + - 0.0 + - - 2.055833 + - -0.821854 + - -0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index de6051edac..f1ab3fce67 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.738759418842434 + value: -47.73875941884242 class: ThermoData xyz_dict: coords: @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.951535051781924 + value: -43.95153505178191 class: ThermoData xyz_dict: coords: @@ -315,6 +315,50 @@ calculated_data: - O - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.23222611837208 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.71263 + - -0.178473 + - 0.0 + - - 0.646044 + - 0.384494 + - -0.0 + - - -0.646048 + - -0.384496 + - 0.0 + - - -1.712634 + - 0.178471 + - -0.0 + - - 0.52393 + - 1.459128 + - 0.0 + - - -0.523934 + - -1.45913 + - -0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index 38ec5e3b21..b2f7117ae8 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -315,13 +315,57 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.609571419583872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.719845 + - 0.04293 + - 0.084535 + - - -0.719836 + - 0.043032 + - -0.084478 + - - 1.150041 + - 0.362127 + - -0.762448 + - - 1.087447 + - -0.845592 + - 0.380282 + - - -1.087455 + - -0.845178 + - -0.38114 + - - -1.150025 + - 0.361365 + - 0.762833 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.998991593935536 + value: 25.99899159393553 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index a808ca7a7b..f327a53d10 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.473158548776734 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.184994 + - 0.267937 + - 0.000844 + - - 0.836874 + - 0.713001 + - 0.000356 + - - -0.17441 + - -0.180607 + - -0.000108 + - - 0.18044 + - -1.460003 + - -7.3e-05 + - - -1.775886 + - 0.350449 + - -0.000688 + - - 2.662182 + - 0.551015 + - 0.838256 + - - 2.662832 + - 0.551149 + - -0.836153 + - - 0.611442 + - 1.685294 + - 0.000346 + - - -0.527141 + - -2.160105 + - -0.000404 + - - 1.150056 + - -1.69982 + - 0.000284 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -529,7 +593,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.968122977131777 + value: 21.968122977131774 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index ddf846df02..4eb6c8d51b 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -52,7 +52,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.56369485014653 + value: 54.56369485014652 class: ThermoData xyz_dict: coords: @@ -280,6 +280,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.852625844216085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.621745 + - -0.02877 + - 0.070436 + - - -0.764772 + - 0.152539 + - -0.039085 + - - 1.033232 + - -0.898372 + - -0.202441 + - - 1.139124 + - 0.794923 + - -0.146921 + - - -1.172973 + - -0.781715 + - 0.037789 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -325,7 +364,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.02000126014412 + value: 55.02000126014411 class: ThermoData xyz_dict: coords: @@ -364,7 +403,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 49.47641612302002 + value: 49.47641612302001 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index 678e351115..842a320708 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -215,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.12165495154023 + value: 61.121654951540215 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - N - N - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.99222358595529 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.134864 + - -0.143455 + - -0.0 + - - -0.13163 + - 0.027263 + - 0.0 + - - -1.23907 + - 0.004628 + - -0.0 + - - 1.580895 + - 0.773307 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index 4fa2bc462f..9844a51e02 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -75,6 +75,30 @@ calculated_data: symbols: - Br - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.217644847044097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.038567 + - - 0.0 + - 0.0 + - -1.378135 + isotopes: + - 79 + - 1 + symbols: + - Br + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -206,7 +230,7 @@ reference_data: uncertainty: 0.2 uncertainty_type: +|- units: kJ/mol - value: 362.40000000000015 + value: 362.4000000000002 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index 7123051033..43955055e5 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -171,6 +171,30 @@ calculated_data: symbols: - Cl - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.269861172118677 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.065128 + - - 0.0 + - 0.0 + - -1.20208 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index 816b34fd3a..cd73bb69f6 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -207,6 +207,35 @@ calculated_data: - C - N - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.585874535043736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -2.0e-06 + - -0.499077 + - - -0.0 + - 1.0e-06 + - 0.638056 + - - 0.0 + - -5.0e-06 + - -1.549321 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 154600368f..7f56699a7b 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -171,6 +171,30 @@ calculated_data: symbols: - F - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.41610613999195 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.099275 + - - 0.0 + - 0.0 + - -0.838173 + isotopes: + - 19 + - 1 + symbols: + - F + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index 06fd8b008e..6adb417191 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -300,7 +300,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.512910210099946 + value: 48.51291021009993 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index a9acd89fb2..86ec12603b 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.17432625192227 + value: -29.174326251922263 class: ThermoData xyz_dict: coords: @@ -215,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.56516802861639 + value: -28.565168028616384 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.7258485579681 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.715985 + - -0.172733 + - 0.209059 + - - 0.715985 + - 0.172733 + - 0.209059 + - - -1.095383 + - 0.720351 + - 0.209059 + - - 1.095383 + - -0.720351 + - 0.209059 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -351,7 +385,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.62903438001051 + value: -30.629034380010502 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index c38e91246d..0a075a9899 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -207,6 +207,35 @@ calculated_data: - S - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.255484245784967 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.086653 + - - -0.972167 + - 0.0 + - -0.816191 + - - 0.972167 + - 0.0 + - -0.816191 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 377fb640eb..994a5bab7d 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.355294560159184 + value: -30.35529456015918 class: ThermoData xyz_dict: coords: @@ -171,6 +171,30 @@ calculated_data: symbols: - O - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.184457148981004 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.139189 + - - 0.0 + - 0.0 + - -0.889727 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -249,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.301489061143883 + value: -30.301489061143876 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 9d99f1037a..79c91a78e9 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.12875954720661 + value: -37.128759547206606 class: ThermoData xyz_dict: coords: @@ -244,6 +244,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.75744763919979 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.099366 + - -0.03772 + - -0.0 + - - -0.153346 + - 0.422665 + - 0.0 + - - -1.194283 + - -0.140887 + - -0.0 + - - 1.183163 + - -1.00879 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 2cad1b5647..761d12b2aa 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -172,6 +172,30 @@ calculated_data: symbols: - O - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.042572894711421 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.114124 + - - 0.0 + - 0.0 + - -0.871642 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 120566c071..f616c216d2 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -279,13 +279,52 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.046669755022748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.70513 + - -1.6e-05 + - -0.136805 + - - 0.73753 + - 6.0e-06 + - 0.141038 + - - -1.0483 + - -0.822217 + - 0.336068 + - - -1.048299 + - 0.82228 + - 0.335902 + - - 1.134257 + - -8.2e-05 + - -0.740756 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.976175277359896 + value: -8.976175277359893 class: ThermoData xyz_dict: coords: @@ -324,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.247708198601133 + value: -11.24770819860113 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index 651f4ee9e1..f6b0c1441c 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -130,7 +130,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.8699980624049206 + value: -3.8699980624049197 class: ThermoData xyz_dict: coords: @@ -280,6 +280,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.3410591197357924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.699831 + - -0.039338 + - 0.087301 + - - -0.673821 + - 0.10601 + - -0.085211 + - - 1.235363 + - 0.873385 + - -0.067751 + - - 1.16101 + - -0.976711 + - -0.166865 + - - -1.152726 + - -0.71067 + - 0.099189 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index 65cb1fe3d4..ff5b66e013 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -243,6 +243,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.560332298324603 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.735672 + - 0.216897 + - -0.0 + - - -0.552106 + - -0.134631 + - -0.0 + - - 1.260044 + - -0.752374 + - 0.0 + - - -1.145501 + - 0.628576 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index c3a27610ef..4e9cbbcd3e 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -207,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 169.03725410282217 + value: 169.03725410282215 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 173.0698687208544 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.64323 + - -0.040076 + - -0.0 + - - -0.60083 + - 0.097911 + - 0.0 + - - 1.115007 + - -1.006371 + - 0.0 + - - 1.218651 + - 0.86421 + - -0.0 + - - -1.225413 + - -0.66137 + - -0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index b627b7276d..f5a1835dd9 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -243,6 +243,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 144.959164614837 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.066736 + - 0.039672 + - -0.0 + - - -0.142688 + - -0.017584 + - 0.0 + - - -1.257777 + - 0.026105 + - -0.0 + - - 1.770761 + - -0.65945 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index 432327c3a6..63a7383456 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -75,6 +75,30 @@ calculated_data: symbols: - Br - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.192062382153356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.415022 + - - 0.0 + - 0.0 + - -1.54266 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index 132dc2b04e..01ca697ad1 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -91,6 +91,35 @@ calculated_data: - O - Br - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.21396619039224 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.429543 + - 0.111535 + - 0.0 + - - -0.39247 + - 0.004754 + - 0.0 + - - 1.754609 + - -0.804856 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index 818ba896de..04fe46e89d 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -207,6 +207,35 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.810562429723738 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.082375 + - 0.111239 + - 0.0 + - - -0.614491 + - 0.002567 + - 0.0 + - - 1.410928 + - -0.804578 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index b073f85d3f..950cc66f23 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -207,13 +207,42 @@ calculated_data: - O - F - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.893384071477456 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.69905 + - 0.121681 + - 0.0 + - - -0.733319 + - -0.013191 + - 0.0 + - - 0.940638 + - -0.823515 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.851230872628687 + value: -20.85123087262868 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 20d334dc13..b7cd953929 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -171,6 +171,30 @@ calculated_data: symbols: - O - F + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.384318556298577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.80708 + - - 0.0 + - 0.0 + - -0.719109 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index b05d984de7..21ac35539f 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -34,7 +34,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.54984038676334 + value: 84.54984038676331 class: ThermoData xyz_dict: coords: @@ -172,6 +172,30 @@ calculated_data: symbols: - N - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 85.10330796396818 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.134279 + - - 0.0 + - 0.0 + - -0.91197 + isotopes: + - 14 + - 1 + symbols: + - N + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index cec4312eaf..d74cf3e1b6 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -244,6 +244,40 @@ calculated_data: - N - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 67.1063097853194 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.642844 + - 0.105402 + - -0.0 + - - -0.598569 + - 0.101601 + - 0.0 + - - 1.418798 + - -0.643347 + - 0.0 + - - -1.114498 + - -0.778267 + - -0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index a60bd97464..0ccc469c09 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.458086846995533 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.275631 + - -0.681401 + - -0.000254 + - - -1.0e-06 + - 0.134488 + - -5.0e-06 + - - -7.0e-06 + - 1.452374 + - -5.9e-05 + - - -1.275625 + - -0.681412 + - 0.000309 + - - 1.31324 + - -1.322579 + - -0.876434 + - - 1.31364 + - -1.322488 + - 0.875976 + - - 2.153127 + - -0.047327 + - -0.000487 + - - -0.912499 + - 2.018448 + - 0.000118 + - - 0.91248 + - 2.018456 + - -0.000282 + - - -2.153127 + - -0.047346 + - 0.000489 + - - -1.313628 + - -1.322572 + - -0.875868 + - - -1.313229 + - -1.322518 + - 0.876543 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 3bfa6b30d0..b1c6502d99 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -351,7 +351,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.987474383883935 + value: -27.987474383883928 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index 29d39db84a..1f9076a38e 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.306301542425906 + value: 46.3063015424259 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 8e3f870fd8..74bbb907e5 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -567,6 +567,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.63980694005946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.652024 + - -1.404522 + - -2.5e-05 + - - -0.519776 + - 0.104676 + - -1.5e-05 + - - -1.578854 + - 0.897962 + - -3.3e-05 + - - 0.839195 + - 0.683348 + - 1.6e-05 + - - 1.969016 + - -1.1e-05 + - 3.4e-05 + - - -1.693829 + - -1.69738 + - -4.7e-05 + - - -0.176118 + - -1.829083 + - -0.877971 + - - -0.176154 + - -1.829092 + - 0.877937 + - - -2.578925 + - 0.509479 + - -5.5e-05 + - - -1.482746 + - 1.967588 + - -2.5e-05 + - - 0.876316 + - 1.758251 + - 2.4e-05 + - - 1.997821 + - -1.072029 + - 2.7e-05 + - - 2.919037 + - 0.49822 + - 5.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index 8dd591f482..4665e6caa2 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -279,6 +279,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.10629937274365 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 1.197811 + - - 0.0 + - 0.0 + - -0.098239 + - - 0.0 + - -0.0 + - -1.260231 + - - 0.925722 + - -0.0 + - 1.733353 + - - -0.925722 + - 0.0 + - 1.733353 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index 4148f707d9..c614aa788c 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -351,6 +351,55 @@ calculated_data: - N - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.33182190558462 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.161402 + - -0.597807 + - 0.0 + - - 1.210348 + - 0.026331 + - 0.0 + - - 5.0e-06 + - 0.843874 + - 0.0 + - - -1.210342 + - 0.026336 + - 0.0 + - - -2.161399 + - -0.597797 + - -0.0 + - - 6.0e-06 + - 1.480997 + - -0.877506 + - - 6.0e-06 + - 1.480998 + - 0.877506 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -406,7 +455,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.8258719160547 + value: 53.82587191605469 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index a2ed3dd193..a4b56c273d 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.85696324630615 + value: -58.85696324630614 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -97.82644701165128 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.347762 + - -0.0 + - 0.98584 + - - 1.178797 + - -0.0 + - 0.301514 + - - 1.201547 + - -0.0 + - -1.073028 + - - 0.0 + - 0.0 + - -1.75767 + - - -1.201547 + - 0.0 + - -1.073028 + - - -1.178797 + - 0.0 + - 0.301514 + - - -2.347762 + - 0.0 + - 0.98584 + - - -0.0 + - 0.0 + - 1.005685 + - - 2.139336 + - -0.0 + - -1.585499 + - - 0.0 + - 0.0 + - -2.828274 + - - -2.139336 + - 0.0 + - -1.585499 + - - -0.0 + - -0.0 + - 2.072981 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index 6927a475fd..c796fb7c9e 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -279,6 +279,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.451769292677795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.6e-05 + - -2.0e-06 + - -1.3e-05 + - - -0.213401 + - -0.887287 + - -0.583002 + - - -0.529158 + - -0.052072 + - 0.943382 + - - 1.064904 + - 0.062006 + - 0.186358 + - - -0.322488 + - 0.877344 + - -0.546788 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index af68c199f3..3e17f4f9e6 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -315,13 +315,57 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.408798724555561 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.155053 + - -0.016803 + - -3.7e-05 + - - -0.664758 + - 0.077536 + - -0.000167 + - - 1.518419 + - -0.51739 + - 0.885248 + - - 1.518517 + - -0.517943 + - -0.884968 + - - 1.521306 + - 1.000544 + - -0.000335 + - - -0.907354 + - -1.226886 + - 0.000223 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.752295884716935 + value: -11.752295884716931 class: ThermoData xyz_dict: coords: @@ -365,7 +409,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.706383039052971 + value: -11.706383039052968 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 53a5249d1d..8fa5114fff 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -243,6 +243,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.42484199600028 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 7.0e-06 + - -9.0e-06 + - -0.171896 + - - 0.344765 + - -0.95474 + - 0.304591 + - - -0.999152 + - 0.178775 + - 0.304684 + - - 0.65446 + - 0.775884 + - 0.304647 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index 4e7be694c0..fc0932a252 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.734822625378715 + value: 21.73482262537871 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.715673508222658 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.591326 + - -0.033502 + - -0.0 + - - -0.653741 + - 0.135282 + - 0.0 + - - 1.237584 + - 0.825112 + - 0.0 + - - 1.091293 + - -0.991238 + - 0.0 + - - -1.200963 + - -0.719215 + - -0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 772ec2a6a9..89eb1273c9 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -315,6 +315,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.990532258319284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.678305 + - -0.021939 + - -1.4e-05 + - - -0.755747 + - 0.118663 + - -6.2e-05 + - - 1.040076 + - -0.540096 + - 0.882091 + - - 1.080302 + - 0.978999 + - -0.000181 + - - 1.040104 + - -0.540402 + - -0.881928 + - - -1.178144 + - -0.749859 + - 8.2e-05 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index f524490c93..7aed832998 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -246,7 +246,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.026910431114093 + value: -27.026910431114086 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.62075792650691 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.525686 + - -1.9e-05 + - 1.4e-05 + - - 0.822484 + - 9.3e-05 + - -7.9e-05 + - - -1.045292 + - -0.656896 + - -0.764482 + - - -1.045388 + - 0.99046 + - -0.18652 + - - -1.045199 + - -0.333748 + - 0.951152 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index ae3b3556ae..8d136dd470 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -280,6 +280,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.417122164488371 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.604342 + - 4.0e-05 + - 0.006319 + - - 0.839468 + - -2.6e-05 + - -0.019532 + - - -1.003507 + - -0.889269 + - -0.461592 + - - -0.884264 + - 0.000387 + - 1.054738 + - - -1.003574 + - 0.888963 + - -0.462257 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index b04e8f74c4..7e1b05869b 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.514453119103904 + value: -7.514453119103902 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.537797171426243 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.168835 + - -0.604082 + - 0.109567 + - - 1.26918 + - 0.078734 + - -0.034211 + - - 0.094108 + - 0.943911 + - -0.215204 + - - -1.066245 + - 0.423895 + - 0.426547 + - - -1.577902 + - -0.800082 + - -0.142064 + - - -0.068281 + - 1.080463 + - -1.278914 + - - 0.288454 + - 1.906018 + - 0.233253 + - - -1.839465 + - -0.662413 + - -1.185748 + - - -2.461566 + - -1.046501 + - 0.423539 + - - -0.855579 + - -1.602297 + - -0.057386 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -529,7 +593,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.665925348475156 + value: -13.665925348475152 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index b6641b54e5..a9e6f15ad7 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -123,6 +123,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.648487967287533 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.521818 + - 1.1e-05 + - -9.0e-06 + - - 0.430786 + - 2.7e-05 + - 3.7e-05 + - - -1.85272 + - 0.502944 + - -0.892434 + - - -1.852763 + - 0.521396 + - 0.881746 + - - -1.85273 + - -1.024315 + - 0.010636 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 6f6a28508e..7f76ae2e2e 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.66972057574898 + value: -56.66972057574897 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.81515229128787 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.63391 + - -0.0 + - 3.5e-05 + - - -0.770154 + - 1.0e-06 + - -3.0e-05 + - - 0.992296 + - 0.881912 + - -0.508982 + - - 0.992224 + - -0.00012 + - 1.018327 + - - 0.992295 + - -0.881793 + - -0.50919 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index ba9ac2142a..90e2131d26 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -387,6 +387,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -88.09174836748359 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.377837 + - -0.415661 + - -0.000142 + - - 0.456759 + - 0.71143 + - -0.000512 + - - -0.860707 + - 0.448072 + - 0.000142 + - - -1.334763 + - -0.654347 + - 0.001013 + - - 1.22588 + - -1.022584 + - -0.879725 + - - 2.36059 + - 0.02153 + - -0.000825 + - - 1.226588 + - -1.021425 + - 0.88036 + - - -1.418307 + - 1.368116 + - -0.000233 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index 08b01be6f3..ed317bfbf8 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -351,6 +351,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.215912165626186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.179668 + - -0.234335 + - -0.015168 + - - -0.021759 + - 0.548833 + - -0.190756 + - - -1.09187 + - -0.455742 + - -0.248318 + - - 1.98274 + - 0.486372 + - 0.029954 + - - 1.315503 + - -0.900429 + - -0.853274 + - - 1.125282 + - -0.798439 + - 0.903191 + - - -1.859285 + - 0.127404 + - -0.365291 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index 15d31b7210..6dbc35af53 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.427367899056957 + value: -26.42736789905695 class: ThermoData xyz_dict: coords: @@ -387,6 +387,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.274566429563603 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.442188 + - -1.258765 + - 0.000231 + - - -0.62179 + - -0.036582 + - 3.0e-05 + - - -1.669298 + - 0.582389 + - -6.0e-05 + - - 0.526193 + - 0.774212 + - -0.000121 + - - 1.773686 + - -0.002435 + - -8.0e-06 + - - 1.828663 + - -0.61202 + - 0.884166 + - - 1.828639 + - -0.612316 + - -0.883978 + - - 2.528869 + - 0.763835 + - -0.000146 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index 68b12d7a05..0bdc8878e1 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -308,7 +308,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.663398080838828 + value: -13.663398080838824 class: ThermoData xyz_dict: coords: @@ -351,6 +351,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.972906719066758 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.639991 + - -0.177627 + - 0.061204 + - - 0.332114 + - 0.322068 + - 0.449154 + - - -0.676921 + - -0.268715 + - -0.383713 + - - -1.746401 + - 0.129636 + - -0.078416 + - - 1.860283 + - 0.085106 + - -0.962586 + - - 1.69182 + - -1.24865 + - 0.187415 + - - 2.333606 + - 0.308741 + - 0.726893 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -455,7 +504,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.03149573636018 + value: -15.031495736360176 class: ThermoData xyz_dict: coords: @@ -504,7 +553,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.600685412949483 + value: -13.600685412949481 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index a05cf6d027..5ed92c9847 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -289,7 +289,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.656209648579306 + value: -55.65620964857929 class: ThermoData xyz_dict: coords: @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.17459956293424 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.938793 + - -0.737079 + - -0.132939 + - - 1.351592 + - 0.638422 + - 0.226919 + - - -0.078912 + - 0.775472 + - -0.288382 + - - -0.852897 + - -0.259325 + - 0.340076 + - - -2.225531 + - -0.313543 + - -0.064445 + - - 1.293935 + - -1.511712 + - 0.256631 + - - 2.00623 + - -0.852768 + - -1.210197 + - - 2.932265 + - -0.858637 + - 0.283743 + - - 1.334422 + - 0.758739 + - 1.303326 + - - 1.958745 + - 1.433757 + - -0.19278 + - - -0.488063 + - 1.751578 + - -0.042279 + - - -0.104211 + - 0.660271 + - -1.369101 + - - -2.68003 + - -1.129698 + - 0.476486 + - - -2.318276 + - -0.495631 + - -1.131026 + - - -2.747211 + - 0.608229 + - 0.175315 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -823,7 +912,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.69718756235878 + value: -56.697187562358764 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 637b8b9de6..cffa1e6b66 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -244,6 +244,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.39049800330074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0e-06 + - 7.1e-05 + - -0.0 + - - -0.94184 + - -0.511216 + - 0.0 + - - 0.028138 + - 1.071374 + - 0.0 + - - 0.913712 + - -0.559947 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -446,7 +480,7 @@ reference_data: CCCBDB: atomization_energy: class: ScalarQuantity - uncertainty: 0.7000000000000003 + uncertainty: 0.7000000000000004 uncertainty_type: +|- units: kJ/mol value: 1209.3 diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index 2e10e66352..eda5aa2674 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -315,6 +315,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.492569323343965 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.61288 + - -0.021615 + - -1.3e-05 + - - -0.839271 + - 0.167855 + - -4.9e-05 + - - 1.089171 + - -0.544574 + - -0.873829 + - - 1.092621 + - 0.968161 + - -0.000136 + - - 1.089158 + - -0.54435 + - 0.873944 + - - -1.223731 + - -0.804696 + - 7.1e-05 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index 466fe8bf8e..8bca687f12 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.842755962704054 + value: 42.84275596270404 class: ThermoData xyz_dict: coords: @@ -102,7 +102,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.33869946114028 + value: 42.33869946114027 class: ThermoData xyz_dict: coords: @@ -316,6 +316,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.04365072118473 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.655828 + - -0.024736 + - 4.4e-05 + - - -0.824209 + - 0.15031 + - 0.000794 + - - 0.980676 + - -0.572675 + - -0.880146 + - - 1.122172 + - 0.94807 + - 0.001628 + - - 0.981186 + - -0.57578 + - 0.878104 + - - -1.251797 + - -0.780407 + - -0.000795 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 87d3cb0e8b..c176496cc6 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -351,6 +351,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.792169272422423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.722578 + - 3.0e-06 + - 0.027203 + - - 0.745536 + - 9.0e-06 + - -0.071267 + - - -1.109004 + - 0.873671 + - -0.481854 + - - -1.112182 + - -4.3e-05 + - 1.045232 + - - -1.109002 + - -0.873619 + - -0.481933 + - - 1.173976 + - 0.827842 + - 0.300278 + - - 1.173978 + - -0.827857 + - 0.300203 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index ec8fcaa24e..c7e0bbc72c 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -747,6 +747,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.927905911764874 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.228863 + - 1.0e-05 + - 0.055813 + - - -0.758995 + - 9.0e-06 + - -0.378998 + - - 0.049145 + - -1.199719 + - 0.159472 + - - 1.534014 + - -0.784196 + - -0.028826 + - - 1.534025 + - 0.784191 + - -0.028767 + - - 0.04915 + - 1.199725 + - 0.159492 + - - -2.74523 + - 0.878215 + - -0.317955 + - - -2.298964 + - -0.0 + - 1.139033 + - - -2.745236 + - -0.878185 + - -0.317972 + - - -0.69969 + - 1.6e-05 + - -1.463993 + - - -0.171321 + - -1.321338 + - 1.215574 + - - -0.189163 + - -2.126593 + - -0.347725 + - - 2.162333 + - -1.184813 + - 0.755741 + - - 1.906178 + - -1.155451 + - -0.975572 + - - 1.906249 + - 1.155514 + - -0.975462 + - - 2.162306 + - 1.184736 + - 0.755867 + - - -0.171341 + - 1.321346 + - 1.215588 + - - -0.189136 + - 2.126602 + - -0.347709 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index 0b0ccbe032..b8821d4193 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.43386422929275 + value: -108.43386422929274 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - F - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -112.03461507222542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.504463 + - - -1.116573 + - 0.0 + - -0.293524 + - - 1.116573 + - 0.0 + - -0.293524 + - - 0.0 + - -0.888949 + - 1.105604 + - - 0.0 + - 0.888949 + - 1.105604 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index f5a293f2b1..3ac9eed77d 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -40,7 +40,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 92.775151844216 + value: 92.77515184421597 class: ThermoData xyz_dict: coords: @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 92.94754107502264 + value: 92.94754107502261 class: ThermoData xyz_dict: coords: @@ -208,6 +208,35 @@ calculated_data: - C - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 93.18407345807694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.127532 + - - -0.975381 + - 0.0 + - -0.314251 + - - 0.975381 + - 0.0 + - -0.314251 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -301,7 +330,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 94.1818916160914 + value: 94.18189161609139 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index 00e4a1b009..445b108723 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.57332502274493 + value: 57.573325022744925 class: ThermoData xyz_dict: coords: @@ -182,7 +182,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.26506848945172 + value: 58.26506848945171 class: ThermoData xyz_dict: coords: @@ -244,13 +244,47 @@ calculated_data: - N - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.64352046110012 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.517203 + - - 0.0 + - 0.0 + - -0.763384 + - - 0.922108 + - 0.0 + - 1.076108 + - - -0.922108 + - 0.0 + - 1.076108 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.06460589885928 + value: 55.06460589885926 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 6bcbea4e10..af1ba1c0fd 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -172,6 +172,30 @@ calculated_data: symbols: - C - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 140.9504372400855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.159376 + - - 0.0 + - 0.0 + - -0.959409 + isotopes: + - 12 + - 1 + symbols: + - C + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index fce8541301..0ece93a04f 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -243,6 +243,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 264.3105305299473 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9e-05 + - 0.000107 + - -0.0 + - - 0.075535 + - 1.075039 + - 0.0 + - - -0.968657 + - -0.471964 + - 0.0 + - - 0.89318 + - -0.602761 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index b52f0c6311..efaa5eb197 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -315,6 +315,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.834904267325953 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.040104 + - -0.206028 + - -2.0e-06 + - - -0.069499 + - 0.650395 + - -5.0e-06 + - - -1.263546 + - -0.317064 + - 9.0e-06 + - - 1.064135 + - -0.862468 + - -0.874318 + - - 1.975294 + - 0.371543 + - -1.1e-05 + - - 1.064142 + - -0.862452 + - 0.874325 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index 9e88e56734..8c29723211 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.679419016278948 + value: 5.679419016278946 class: ThermoData xyz_dict: coords: @@ -316,6 +316,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.960793386480946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.094043 + - -0.181294 + - -2.9e-05 + - - -0.140558 + - 0.598414 + - -0.000155 + - - -1.235883 + - -0.325031 + - 0.000191 + - - 1.146765 + - -0.792406 + - 0.88677 + - - 1.146593 + - -0.792963 + - -0.886453 + - - 1.883468 + - 0.553715 + - -0.000336 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index ae2b6aef44..d5ae167bf6 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.647684068465823 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.770757 + - -0.297209 + - 0.180642 + - - -0.504141 + - 0.157574 + - -0.514786 + - - 1.085822 + - -0.528625 + - 0.059956 + - - 0.38071 + - 1.148741 + - 0.155835 + - - -1.611733 + - -0.379297 + - 1.248321 + - - -2.569354 + - 0.415439 + - -0.001929 + - - -2.085062 + - -1.264568 + - -0.191284 + - - -0.574156 + - 0.237873 + - -1.582491 + - - 0.86954 + - 1.88605 + - -0.449359 + - - 0.103552 + - 1.475253 + - 1.139094 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -657,7 +721,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.262330590144494 + value: 10.26233059014449 class: ThermoData xyz_dict: coords: @@ -721,7 +785,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.347890783401642 + value: 14.347890783401638 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index f538e5b7d7..cd962af375 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -243,6 +243,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -79.61412819751885 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.11802 + - 0.629928 + - -0.0 + - - -0.0 + - -1.0e-06 + - 0.0 + - - -1.104543 + - 0.65327 + - -0.0 + - - -0.013478 + - -1.283191 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index 17cc2bf3b5..84260a0452 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -279,6 +279,45 @@ calculated_data: - O - O - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.87157776015542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.126826 + - 0.570562 + - 0.0 + - - -0.152654 + - -0.030925 + - -0.0 + - - -0.148729 + - -1.267981 + - 0.0 + - - -1.079605 + - 0.745682 + - 0.0 + - - 1.737201 + - -0.18972 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index 2ee378ca65..fa721b0729 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.245524391687933 + value: 21.245524391687926 class: ThermoData xyz_dict: coords: @@ -130,7 +130,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.27011389723145 + value: 21.270113897231447 class: ThermoData xyz_dict: coords: @@ -172,13 +172,37 @@ calculated_data: symbols: - N - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.67321556312158 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.63877 + - - 0.0 + - 0.0 + - -0.562665 + isotopes: + - 14 + - 16 + symbols: + - N + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.91414575346547 + value: 19.914145753465462 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index c58f655f35..0655396c64 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -172,6 +172,30 @@ calculated_data: symbols: - C - N + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 105.51377627685179 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.634488 + - - 0.0 + - 0.0 + - -0.545348 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index a008ae472e..6bf17b56a4 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.87039425516669 + value: -41.87039425516668 class: ThermoData xyz_dict: coords: @@ -207,6 +207,35 @@ calculated_data: - N - O - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.64858528820978 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.471037 + - - -1.093304 + - 0.0 + - -0.206918 + - - 1.093304 + - 0.0 + - -0.206918 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 1b9541cb35..cd447d3060 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.346116989536661 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.266179 + - -1.103413 + - 2.3e-05 + - - 1.691164 + - -1.0e-06 + - 0.0 + - - 2.26618 + - 1.10341 + - -2.3e-05 + - - 0.241972 + - -1.0e-06 + - -0.0 + - - -0.426471 + - -1.205298 + - 2.5e-05 + - - -1.807 + - -1.20209 + - 2.5e-05 + - - -2.495861 + - 1.0e-06 + - -0.0 + - - -1.806998 + - 1.202091 + - -2.5e-05 + - - -0.42647 + - 1.205297 + - -2.5e-05 + - - 0.135709 + - -2.112437 + - 4.4e-05 + - - -2.340242 + - -2.130423 + - 4.4e-05 + - - -3.567318 + - 1.0e-06 + - -0.0 + - - -2.34024 + - 2.130425 + - -4.4e-05 + - - 0.135712 + - 2.112436 + - -4.4e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index 88e866dbfc..ad23ac5d0c 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -208,6 +208,35 @@ calculated_data: - N - O - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.4860894446640986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.312346 + - - -1.117597 + - 0.0 + - -0.136135 + - - 1.117597 + - 0.0 + - -0.136135 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index ba0f7d234d..47c1d1efc9 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -351,6 +351,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.060338621340723 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.325264 + - 0.000905 + - 0.002301 + - - 0.16735 + - -0.000998 + - -0.015201 + - - 0.729589 + - 1.104375 + - -0.004658 + - - 0.726871 + - -1.107608 + - 0.005539 + - - -1.648584 + - -0.897236 + - -0.490449 + - - -1.625844 + - 0.005733 + - 1.039154 + - - -1.646392 + - 0.895544 + - -0.498186 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index c97a52d14f..10b06235b8 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -155,7 +155,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 228.27091760367895 + value: 228.2709176036789 class: ThermoData xyz_dict: coords: @@ -207,6 +207,35 @@ calculated_data: - O - N - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 231.30528295693068 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.111416 + - - -0.0 + - 0.0 + - -0.0 + - - 0.0 + - 0.0 + - 1.111416 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index 6df9f17363..a80a8cc1ff 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -244,13 +244,47 @@ calculated_data: - N - O - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.88136401517893 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.712987 + - -1.046961 + - 0.0 + - - -0.100868 + - -1.4e-05 + - -0.0 + - - 0.712772 + - 1.047101 + - 0.0 + - - -1.333045 + - -0.00014 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.9314372752635 + value: 13.931437275263496 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index 4d7f8e9dcb..4abd230eaa 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -207,13 +207,42 @@ calculated_data: - Cl - N - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.557823911666235 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.029937 + - -0.05988 + - 0.0 + - - -0.782729 + - 0.533688 + - 0.0 + - - -1.529834 + - -0.338724 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.609458294178468 + value: 11.609458294178467 class: ThermoData xyz_dict: coords: @@ -271,7 +300,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.024167943080206 + value: 14.024167943080203 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index f72699b8fd..6e0ee95153 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -207,6 +207,35 @@ calculated_data: - N - O - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.503016042549216 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.569095 + - 0.146013 + - 0.0 + - - -0.63346 + - -0.037985 + - 0.0 + - - 1.057936 + - -0.766852 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index be01368e17..ff4cc101e6 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -243,6 +243,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.920243234934905 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.183612 + - -0.541177 + - 0.0 + - - -1.072696 + - 0.249077 + - -0.0 + - - 1.091852 + - 0.083215 + - -0.0 + - - 0.941455 + - 1.04965 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -283,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.320122271366493 + value: -18.320122271366486 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index 4e4bd92544..fa9da07b19 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -244,6 +244,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.58829314741899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.582345 + - -0.122289 + - 1.0e-06 + - - 0.768821 + - 0.032874 + - -2.0e-06 + - - -1.035934 + - 0.100387 + - -0.861064 + - - -1.035931 + - 0.100398 + - 0.861064 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index 0404bff577..4fc472855c 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -243,6 +243,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.4407038918001374 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.213961 + - -3.0e-06 + - 0.0 + - - -0.548164 + - 1.0e-06 + - -0.0 + - - -1.070838 + - 1.104001 + - 0.0 + - - -1.070842 + - -1.103998 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -283,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.5661726274246104 + value: 2.56617262742461 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 48341f4061..33d33c5ec7 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.391080795228063 + value: 28.391080795228056 class: ThermoData xyz_dict: coords: @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.42733237619397 + value: 22.427332376193966 class: ThermoData xyz_dict: coords: @@ -285,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.13385103995272 + value: 44.13385103995271 class: ThermoData xyz_dict: coords: @@ -387,6 +387,60 @@ calculated_data: - S - S - S + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.118058177395284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.189302 + - -0.809387 + - 0.504791 + - - 2.120393 + - 0.975748 + - -0.504791 + - - 0.809387 + - 2.189302 + - 0.504791 + - - -0.975748 + - 2.120393 + - -0.504791 + - - -2.189302 + - 0.809387 + - 0.504791 + - - -2.120393 + - -0.975748 + - -0.504791 + - - -0.809387 + - -2.189302 + - 0.504791 + - - 0.975748 + - -2.120393 + - -0.504791 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -501,7 +555,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.01537986056086 + value: 23.015379860560852 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 7644227fcc..55b5a3a6a4 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -94.64045746562802 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.351033 + - 0.0 + - 1.704736 + - - 0.687219 + - 0.0 + - 0.524169 + - - 1.380712 + - -0.0 + - -0.658085 + - - 0.691349 + - -0.0 + - -1.858519 + - - -0.691349 + - -0.0 + - -1.858519 + - - -1.380712 + - -0.0 + - -0.658085 + - - -0.687219 + - -0.0 + - 0.524169 + - - -1.351033 + - 0.0 + - 1.704736 + - - 2.449662 + - 0.0 + - -0.627845 + - - 1.232326 + - -0.0 + - -2.782215 + - - -1.232326 + - -0.0 + - -2.782215 + - - -2.449662 + - -0.0 + - -0.627845 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index 367549171e..deef47e4ab 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.435481462067013 + value: -15.43548146206701 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.249294326914516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000497 + - -1.08763 + - -0.00314 + - - -1.062498 + - -0.063822 + - -0.001356 + - - -0.000556 + - 1.076096 + - 0.000639 + - - 1.062495 + - -0.062788 + - -0.001342 + - - -1.672305 + - -0.121028 + - -0.888551 + - - -1.672312 + - -0.124126 + - 0.88563 + - - -0.000861 + - 1.691587 + - 0.887074 + - - -0.000851 + - 1.694675 + - -0.883643 + - - 1.672354 + - -0.122499 + - 0.885652 + - - 1.672369 + - -0.119401 + - -0.888528 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index 98f954e376..df09b61083 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -351,6 +351,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.608693767854554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.737084 + - -0.382006 + - -3.4e-05 + - - 6.0e-06 + - 0.889239 + - 3.0e-06 + - - -0.737133 + - -0.381971 + - 1.4e-05 + - - 1.260152 + - -0.596873 + - 0.909189 + - - 1.260092 + - -0.596855 + - -0.909296 + - - -1.260151 + - -0.596814 + - 0.909272 + - - -1.260211 + - -0.596796 + - -0.909213 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index 9397efc59f..a229f48dca 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -250,7 +250,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.43783828712 + value: 37.43783828711999 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index fe10f71ece..42efd66742 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -184,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 207.08880916461436 + value: 207.08880916461433 class: ThermoData xyz_dict: coords: @@ -207,6 +207,35 @@ calculated_data: - C - O - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 199.26293343808936 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 8.0e-06 + - -0.0 + - 0.519999 + - - -5.0e-06 + - -0.0 + - -0.579699 + - - 2.0e-05 + - -0.0 + - 1.597279 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 81f27f27a8..1288d08ff7 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -243,6 +243,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 150.21405353641293 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1e-05 + - -0.000102 + - 0.132219 + - - -0.036945 + - -0.978164 + - 0.131302 + - - 0.865484 + - 0.45694 + - 0.131486 + - - -0.828569 + - 0.520916 + - 0.133872 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -283,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 147.04194564025886 + value: 147.0419456402588 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index 5016b072ad..c7d8675a79 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -207,6 +207,35 @@ calculated_data: - F - O - F + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.143688248231259 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.105805 + - -0.0 + - 0.278865 + - - 0.0 + - 0.0 + - -0.623803 + - - -1.105805 + - -0.0 + - 0.278865 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index 8f3d508b85..7a6d0d48c9 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -207,13 +207,42 @@ calculated_data: - O - O - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.06780491435055 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.11543 + - 0.0 + - 0.227723 + - - 0.0 + - -0.0 + - -0.455447 + - - -1.11543 + - 0.0 + - 0.227723 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.21346893537682 + value: 34.2134689353768 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index b667f5afee..850746f983 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -243,13 +243,47 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.901333260443575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.461189 + - -0.392059 + - -0.119785 + - - 0.449707 + - 0.64312 + - 0.092857 + - - -1.075282 + - -0.092009 + - -0.065834 + - - 1.786053 + - -0.517622 + - 0.791076 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.11277793707438785 + value: -0.11277793707438782 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 7b4f421122..a024fd067d 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -279,6 +279,45 @@ calculated_data: - N - O - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.5472480539144173 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.30324 + - -0.493898 + - -1.0e-06 + - - 0.555487 + - 0.763845 + - 0.0 + - - -0.875763 + - 0.553697 + - 0.0 + - - -1.1789 + - -0.591057 + - -1.0e-06 + - - 0.592412 + - -1.170935 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 9e2e572490..a57fbbf536 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -495,6 +495,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.84212271944115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.177742 + - -0.743595 + - 0.0 + - - 1.190652 + - 0.644243 + - -0.0 + - - 9.4e-05 + - 1.357951 + - 0.0 + - - -1.190564 + - 0.644409 + - -0.0 + - - -1.177846 + - -0.743431 + - 0.0 + - - -0.000108 + - -1.547285 + - -0.0 + - - 2.141489 + - -1.237507 + - -0.0 + - - 2.128169 + - 1.180363 + - 0.0 + - - 0.000169 + - 2.434343 + - -0.0 + - - -2.128006 + - 1.180659 + - 0.0 + - - -2.141662 + - -1.23721 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -708,7 +777,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.823656757483334 + value: 58.82365675748332 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 0935332e2c..468199253d 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.850584055627326 + value: -14.850584055627323 class: ThermoData xyz_dict: coords: @@ -567,6 +567,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.16284185303544 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.850323 + - 0.028817 + - -0.0 + - - 1.132861 + - 1.208933 + - 0.0 + - - -0.252078 + - 1.188513 + - 1.0e-06 + - - -0.924488 + - -0.018342 + - 2.0e-06 + - - -0.210992 + - -1.205443 + - 1.0e-06 + - - 1.167515 + - -1.17906 + - 0.0 + - - -2.297961 + - -0.112246 + - 3.0e-06 + - - 2.921297 + - 0.045338 + - -1.0e-06 + - - 1.64553 + - 2.150347 + - -0.0 + - - -0.800232 + - 2.111026 + - 2.0e-06 + - - -0.755214 + - -2.126193 + - 2.0e-06 + - - 1.712447 + - -2.102116 + - -0.0 + - - -2.733248 + - 0.748051 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 50fe8070ab..59259edb6b 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -464,7 +464,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.9655345761934 + value: 27.96553457619339 class: ThermoData xyz_dict: coords: @@ -532,6 +532,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.9748151474188225 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.790382 + - 4.0e-06 + - -0.0 + - - 1.090176 + - 1.217093 + - 0.0 + - - -0.296944 + - 1.222566 + - -0.0 + - - -1.022652 + - -3.0e-06 + - 0.0 + - - -0.296937 + - -1.222569 + - -0.0 + - - 1.090182 + - -1.217088 + - 0.0 + - - -2.330979 + - -7.0e-06 + - -0.0 + - - 2.861985 + - 7.0e-06 + - 0.0 + - - 1.630921 + - 2.142275 + - -0.0 + - - -0.851626 + - 2.138035 + - 0.0 + - - -0.851615 + - -2.138041 + - 0.0 + - - 1.630933 + - -2.142267 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 472d64e77b..5bb70b119e 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -496,6 +496,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 64.3245217458346 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.227171 + - -0.76936 + - -0.0 + - - 1.217184 + - 0.633162 + - 0.0 + - - 4.0e-06 + - 1.325512 + - -0.0 + - - -1.217179 + - 0.633169 + - 0.0 + - - -1.227175 + - -0.769352 + - -0.0 + - - -4.0e-06 + - -1.416354 + - 0.0 + - - 2.149482 + - -1.314492 + - -0.0 + - - 2.142123 + - 1.175196 + - -0.0 + - - 8.0e-06 + - 2.397565 + - 0.0 + - - -2.142115 + - 1.175209 + - -0.0 + - - -2.14949 + - -1.314479 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -778,7 +847,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 92.62836617018668 + value: 92.62836617018665 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index a97c7d4c63..3aa9895412 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.87977909297738 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.236885 + - 0.268568 + - 0.038509 + - - 1.344932 + - 1.320236 + - -0.090511 + - - -0.01391 + - 1.078568 + - -0.155089 + - - -0.507658 + - -0.220591 + - -0.084508 + - - 0.3987 + - -1.269018 + - 0.030826 + - - 1.758897 + - -1.028095 + - 0.096356 + - - -1.956354 + - -0.521639 + - -0.133084 + - - -2.934119 + - 0.308155 + - 0.177755 + - - 3.290749 + - 0.458203 + - 0.085553 + - - 1.708884 + - 2.326969 + - -0.149425 + - - -0.691835 + - 1.898896 + - -0.278979 + - - 0.03422 + - -2.277208 + - 0.075964 + - - 2.441534 + - -1.849266 + - 0.1909 + - - -2.199807 + - -1.524347 + - -0.436866 + - - -3.961038 + - 0.005169 + - 0.112885 + - - -2.756286 + - 1.309561 + - 0.51961 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -963,7 +1057,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.983051271386934 + value: 52.98305127138692 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index ef29151e93..47c42d6f85 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 287.9354429881611 + value: 287.935442988161 class: ThermoData xyz_dict: coords: @@ -495,6 +495,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 256.89028583981815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.261612 + - -0.808661 + - -0.0 + - - 1.214693 + - 0.609791 + - 0.0 + - - 0.000123 + - 1.285389 + - 0.0 + - - -1.214573 + - 0.610019 + - 0.0 + - - -1.261759 + - -0.808425 + - -0.0 + - - -0.000112 + - -1.218093 + - 0.0 + - - 2.157514 + - -1.391075 + - -0.0 + - - 2.149145 + - 1.132119 + - 0.0 + - - 0.000224 + - 2.355246 + - 0.0 + - - -2.148927 + - 1.132523 + - -0.0 + - - -2.15777 + - -1.39067 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index ae76319a6f..d8987de800 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.93616800446044 + value: -48.93616800446043 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - O - Cl - Cl + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.98811792348778 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.491547 + - - -0.0 + - -0.0 + - 1.6707 + - - -1.445095 + - -0.0 + - -0.479992 + - - 1.445095 + - -0.0 + - -0.479992 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 47739964ea..b2366aaab8 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -711,6 +711,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.752212734297373 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.373454 + - -0.060491 + - 0.27864 + - - 0.801412 + - 1.195496 + - -0.228148 + - - -0.659223 + - 1.293468 + - 0.234936 + - - -1.452917 + - 0.063982 + - -0.248274 + - - -0.770373 + - -1.230526 + - 0.234905 + - - 0.69322 + - -1.261319 + - -0.228178 + - - 2.371491 + - -0.104441 + - 0.17607 + - - 0.83345 + - 1.253806 + - -1.318825 + - - 1.375618 + - 2.022773 + - 0.170169 + - - -1.10705 + - 2.206448 + - -0.143395 + - - -0.670331 + - 1.3262 + - 1.318005 + - - -2.4738 + - 0.108934 + - 0.115596 + - - -1.49093 + - 0.065669 + - -1.334591 + - - -1.296722 + - -2.100597 + - -0.143447 + - - -0.784316 + - -1.262182 + - 1.317973 + - - 1.192481 + - -2.135879 + - 0.170119 + - - 0.720009 + - -1.322193 + - -1.318856 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -816,7 +915,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.554192313562568 + value: -15.554192313562565 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 4391aea142..ad56793562 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -279,6 +279,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 127.55165040612187 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.112597 + - -3.0e-06 + - -4.0e-06 + - - -0.191339 + - 0.0 + - -1.0e-06 + - - -1.469674 + - 3.0e-06 + - 2.0e-06 + - - 1.676548 + - 0.916221 + - -6.0e-06 + - - 1.676544 + - -0.916228 + - -6.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index 4c5e532c7f..c63b25de98 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.774626280050896 + value: -59.77462628005088 class: ThermoData xyz_dict: coords: @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.65483366027048 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.966289 + - -0.045075 + - 0.033467 + - - 0.668836 + - 0.766857 + - -0.040596 + - - -0.554265 + - -0.13232 + - 0.042045 + - - -1.739211 + - 0.529658 + - -0.018312 + - - -0.48253 + - -1.341407 + - 0.152772 + - - 2.009809 + - -0.758955 + - -0.777869 + - - 2.010229 + - -0.599671 + - 0.960977 + - - 2.827768 + - 0.608901 + - -0.026647 + - - 0.619768 + - 1.326394 + - -0.969879 + - - 0.620172 + - 1.485897 + - 0.771604 + - - -2.585212 + - 0.003715 + - 0.030055 + - - -1.796323 + - 1.518586 + - -0.108883 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index d99b77fc05..d2cffb2550 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -495,13 +495,82 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.33899743375721 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.274551 + - -0.265287 + - -6.7e-05 + - - 0.0 + - 0.60056 + - -2.7e-05 + - - -1.274551 + - -0.265288 + - 8.4e-05 + - - 1.301632 + - -0.901513 + - -0.878497 + - - 1.301736 + - -0.90144 + - 0.878413 + - - 2.166976 + - 0.350918 + - -0.000145 + - - 5.2e-05 + - 1.244287 + - 0.87336 + - - -5.2e-05 + - 1.244215 + - -0.873467 + - - -2.166976 + - 0.350917 + - 0.000111 + - - -1.301736 + - -0.901513 + - -0.878344 + - - -1.301632 + - -0.901441 + - 0.878567 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.991275365397485 + value: -25.991275365397478 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index a3d3726e63..40284293ab 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -423,6 +423,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.158366699316916 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.233128 + - -0.16332 + - -6.0e-06 + - - -0.142767 + - 0.457572 + - -2.1e-05 + - - -1.271063 + - -0.219477 + - 1.8e-05 + - - 1.173763 + - -1.244977 + - 4.0e-05 + - - 1.794455 + - 0.149422 + - 0.87544 + - - 1.794441 + - 0.149347 + - -0.875489 + - - -0.169093 + - 1.533458 + - -6.7e-05 + - - -2.225376 + - 0.2717 + - 5.0e-06 + - - -1.287732 + - -1.293922 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -488,7 +547,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.702492583178507 + value: 2.7024925831785063 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index f868b0737d..db3e12abb5 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.00276145607861 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.420971 + - -0.50042 + - -6.0e-06 + - - 0.545197 + - 0.7583 + - -0.000241 + - - -0.924502 + - 0.419427 + - 0.000314 + - - -1.36416 + - -0.706604 + - 0.000876 + - - 1.213821 + - -1.103588 + - 0.874335 + - - 1.213317 + - -1.104266 + - -0.873759 + - - 2.471483 + - -0.23759 + - -0.00041 + - - 0.748552 + - 1.375515 + - -0.871957 + - - 0.749055 + - 1.376192 + - 0.870877 + - - -1.589826 + - 1.27941 + - 0.000174 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index dc31b25670..061bd5b978 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -460,6 +460,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.311447059487424 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.230923 + - -0.240674 + - -0.049874 + - - -0.080189 + - 0.568447 + - 0.051111 + - - -1.299191 + - -0.315155 + - -0.036363 + - - 1.285607 + - -0.97429 + - 0.747322 + - - 2.094328 + - 0.410352 + - 0.02845 + - - 1.280184 + - -0.764353 + - -0.997463 + - - -0.084149 + - 1.11554 + - 0.993599 + - - -0.109625 + - 1.311555 + - -0.738985 + - - -2.239633 + - 0.077766 + - -0.374242 + - - -1.292897 + - -1.283291 + - 0.430147 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index a8e036b284..5e9e680725 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.206702441053515 + value: -15.206702441053512 class: ThermoData xyz_dict: coords: @@ -459,13 +459,77 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.452133375035405 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.499605 + - 0.102629 + - 0.145836 + - - -0.151568 + - -0.049227 + - -0.505038 + - - 1.02939 + - 0.632274 + - 0.051746 + - - 0.831627 + - -0.810172 + - 0.281058 + - - -1.378433 + - 0.289712 + - 1.205123 + - - -2.083117 + - -0.802707 + - 0.027096 + - - -2.046536 + - 0.926385 + - -0.298839 + - - -0.143549 + - -0.290693 + - -1.549865 + - - 0.913183 + - 1.244869 + - 0.923119 + - - 1.853569 + - 0.874109 + - -0.588111 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.682755222616237 + value: -26.68275522261623 class: ThermoData xyz_dict: coords: @@ -529,7 +593,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.69653812335415 + value: -25.69653812335414 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 451c77f5a0..aa1c638615 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.621744134059675 + value: 51.62174413405966 class: ThermoData xyz_dict: coords: @@ -351,6 +351,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.74309025601023 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.240203 + - -0.000111 + - 0.000117 + - - -0.225681 + - -5.6e-05 + - 3.8e-05 + - - -1.414108 + - -6.0e-06 + - -2.5e-05 + - - 1.61889 + - -0.099474 + - 1.010932 + - - 1.619006 + - 0.924919 + - -0.419228 + - - 1.618955 + - -0.825825 + - -0.591295 + - - -2.46444 + - 3.6e-05 + - -7.9e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index 19d8694c2d..fc4d6e8042 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -280,6 +280,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 121.91749615203545 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.290189 + - -0.17793 + - -0.207029 + - - 0.00514 + - -0.030624 + - -0.072024 + - - -1.256626 + - 0.032362 + - -0.030096 + - - 2.269394 + - 0.082511 + - 0.103886 + - - -2.308097 + - 0.09368 + - 0.014555 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index 0c24b4561d..623ef24d40 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -495,6 +495,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.25237073854233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.145317 + - 0.715827 + - -0.0 + - - 0.00024 + - 1.39346 + - 0.0 + - - -1.145079 + - 0.716238 + - -0.0 + - - -1.192523 + - -0.665513 + - 0.0 + - - -0.000254 + - -1.36807 + - -0.0 + - - 1.192266 + - -0.66594 + - 0.0 + - - 2.046163 + - 1.29391 + - 0.0 + - - -2.045717 + - 1.294643 + - 0.0 + - - -2.13446 + - -1.173959 + - -0.0 + - - -0.000446 + - -2.439714 + - 0.0 + - - 2.134021 + - -1.174724 + - -0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index cfdf32ef19..4c96382a79 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.0356660580653227 + value: 3.0356660580653223 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index 45d06ffe85..c52ad2c0b0 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -50.64361530665148 + value: -50.64361530665147 class: ThermoData xyz_dict: coords: @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.7355206760998 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.227686 + - -0.708377 + - 0.566341 + - - -1.620694 + - 0.272611 + - -0.449685 + - - -0.097013 + - 1.067136 + - 0.154176 + - - 1.046688 + - -0.264479 + - -0.088619 + - - 2.462181 + - 0.065392 + - 0.334019 + - - 0.712523 + - -1.330806 + - -0.552205 + - - -3.14724 + - -1.125758 + - 0.169945 + - - -2.448169 + - -0.208968 + - 1.501316 + - - -1.534427 + - -1.51715 + - 0.748032 + - - -1.375537 + - -0.242568 + - -1.36592 + - - -2.306532 + - 1.078756 + - -0.672118 + - - 2.827717 + - 0.925934 + - -0.213722 + - - 3.091295 + - -0.789561 + - 0.133529 + - - 2.490502 + - 0.299504 + - 1.391928 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index d4e73ab786..21e0f9c17c 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.80584882881101 + value: -48.805848828810994 class: ThermoData xyz_dict: coords: @@ -711,6 +711,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -80.68907735709516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.567957 + - -1.358048 + - 0.635608 + - - 1.306077 + - -0.142749 + - -0.267964 + - - 2.540295 + - 0.773127 + - -0.353425 + - - -0.103316 + - 0.852669 + - 0.34676 + - - -1.45683 + - -0.172023 + - -0.154908 + - - -1.299198 + - -1.220097 + - -0.739798 + - - -2.814259 + - 0.389893 + - 0.211885 + - - 0.69831 + - -1.998776 + - 0.658741 + - - 2.404157 + - -1.928667 + - 0.244072 + - - 1.806704 + - -1.038222 + - 1.642935 + - - 1.025265 + - -0.486215 + - -1.2521 + - - 2.805357 + - 1.153443 + - 0.626883 + - - 3.381065 + - 0.204464 + - -0.734386 + - - 2.363583 + - 1.6119 + - -1.015315 + - - -2.892268 + - 0.507018 + - 1.286518 + - - -2.954749 + - 1.361821 + - -0.246264 + - - -3.576369 + - -0.291709 + - -0.136864 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -816,7 +915,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.440472594239196 + value: -58.44047259423918 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index 829cedcd53..b82d622cd6 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -206.40448287331725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.684667 + - -0.171613 + - 0.429958 + - - -1.49482 + - -0.080076 + - -0.20713 + - - -1.165986 + - -0.836106 + - -1.082755 + - - -0.693932 + - 1.081372 + - 0.30689 + - - 0.69329 + - 1.079029 + - -0.315822 + - - 1.494467 + - -0.078027 + - 0.207567 + - - 1.165821 + - -0.827038 + - 1.089274 + - - 2.684339 + - -0.174411 + - -0.42876 + - - -3.207468 + - -0.924218 + - 0.116447 + - - -1.233692 + - 1.990704 + - 0.070517 + - - -0.641604 + - 0.994507 + - 1.382868 + - - 1.232822 + - 1.990376 + - -0.086806 + - - 0.640984 + - 0.983457 + - -1.391063 + - - 3.207327 + - -0.924327 + - -0.109178 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index ca132130d8..b3546399aa 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.09277968437207 + value: 54.092779684372054 class: ThermoData xyz_dict: coords: @@ -401,7 +401,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.86455758280309 + value: 61.86455758280307 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.77216300433779 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.953659 + - -0.195362 + - 8.5e-05 + - - 1.870683 + - 0.156947 + - 8.5e-05 + - - 0.483755 + - 0.607277 + - 8.4e-05 + - - -0.483753 + - -0.607272 + - 8.4e-05 + - - -1.87068 + - -0.156942 + - 8.5e-05 + - - -2.953657 + - 0.195367 + - 8.5e-05 + - - 0.307307 + - 1.217011 + - -0.876903 + - - 0.307307 + - 1.217012 + - 0.877071 + - - -0.307305 + - -1.217007 + - 0.877071 + - - -0.307305 + - -1.217006 + - -0.876903 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 5dbc50dbdf..0ac498bd4d 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -172,13 +172,37 @@ calculated_data: symbols: - S - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.139409565148625 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.072898 + - - 0.0 + - 0.0 + - -1.257269 + isotopes: + - 32 + - 1 + symbols: + - S + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.329362357936734 + value: 28.329362357936727 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index ed06f253a5..ce3f60d5ed 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -351,6 +351,55 @@ calculated_data: - F - F - F + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -294.56344428904106 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - -0.0 + - - -0.540175 + - -1.216121 + - 0.794297 + - - -1.423884 + - 0.610824 + - -0.033126 + - - 0.287077 + - 0.741344 + - 1.330278 + - - 1.423884 + - -0.610824 + - 0.033126 + - - -0.287077 + - -0.741344 + - -1.330278 + - - 0.540176 + - 1.216121 + - -0.794297 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index a2f14ed09b..5c93b7c0bc 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -184,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.45899654413314 + value: -60.45899654413313 class: ThermoData xyz_dict: coords: @@ -207,6 +207,35 @@ calculated_data: - O - S - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -76.56189360509593 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.221117 + - -0.0 + - 0.361725 + - - 0.0 + - 0.0 + - -0.361646 + - - -1.221117 + - -0.0 + - 0.361725 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -300,7 +329,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.88059586596375 + value: -61.88059586596374 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 8ac6d54324..20d6df6321 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.922516542004806 + value: 1.9225165420048058 class: ThermoData xyz_dict: coords: @@ -172,6 +172,30 @@ calculated_data: symbols: - S - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.567959231187587 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.496238 + - - 0.0 + - 0.0 + - -0.989434 + isotopes: + - 32 + - 16 + symbols: + - S + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index 2ef48c3231..687412ee0d 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -243,13 +243,47 @@ calculated_data: - O - O - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -99.27299377551854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - -1.4e-05 + - - 0.0 + - 0.0 + - -1.410613 + - - -1.221614 + - 0.0 + - 0.705285 + - - 1.221614 + - 0.0 + - 0.705285 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -98.52544791702164 + value: -98.52544791702161 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index c1a20fc014..f90d37e8c9 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -173.60904819300885 + value: -173.6090481930088 class: ThermoData xyz_dict: coords: @@ -351,6 +351,55 @@ calculated_data: - O - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -174.97135265386657 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.045722 + - -0.599429 + - 0.860314 + - - -0.0 + - 5.0e-06 + - -0.132412 + - - -0.612858 + - 1.079996 + - -0.809395 + - - 1.045732 + - 0.599354 + - 0.860353 + - - 0.612849 + - -1.079927 + - -0.809495 + - - -1.823787 + - -0.049639 + - 1.048161 + - - 1.8238 + - 0.049548 + - 1.048143 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 861f492455..7851f7dab6 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -279,6 +279,45 @@ calculated_data: - Cl - Cl - O + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -94.83783232327924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-06 + - -1.17237 + - -1.237334 + - - -1.0e-06 + - -0.488931 + - -1.0e-06 + - - -1.528263 + - 0.780046 + - 0.0 + - - 1.528264 + - 0.780042 + - 3.0e-06 + - - -2.0e-06 + - -1.172375 + - 1.237329 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index 5c00ab0588..0b03d47de9 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -279,6 +279,45 @@ calculated_data: - Cl - Cl - Cl + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.51826115279079 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -8.0e-06 + - 6.2e-05 + - 2.6e-05 + - - 0.616413 + - -1.206217 + - 1.151975 + - - -1.373492 + - 0.865258 + - 0.726006 + - - 1.290413 + - 1.159101 + - -0.391782 + - - -0.533367 + - -0.817892 + - -1.486092 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index 4c81cff24d..90031723c5 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -315,6 +315,50 @@ calculated_data: - F - F - F + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -175.6209286903142 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.646456 + - 3.0e-06 + - 0.0 + - - -0.646434 + - 1.4e-05 + - 0.0 + - - -1.379481 + - -1.11006 + - 0.0 + - - -1.379464 + - 1.110099 + - 0.0 + - - 1.379485 + - -1.110082 + - 0.0 + - - 1.379503 + - 1.110078 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 0a6cfe813e..f060fd2596 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -223.74319939160446 + value: -223.7431993916044 class: ThermoData xyz_dict: coords: @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -224.2279203285292 + value: -224.22792032852914 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - F - F - F + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -233.56704500317807 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0e-06 + - -0.0 + - 2.0e-06 + - - -0.163802 + - 0.274749 + - -1.285791 + - - -0.92957 + - 0.625559 + - 0.707218 + - - -0.106038 + - -1.307093 + - 0.189334 + - - 1.199417 + - 0.406784 + - 0.389248 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -402,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -228.2226532693302 + value: -228.22265326933015 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 02ebb909a6..6d8dfe4951 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -675,13 +675,107 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.85513025602768 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.275497 + - -0.128494 + - 0.219933 + - - -0.875492 + - -0.21439 + - -0.404002 + - - -0.038626 + - -1.387999 + - 0.144112 + - - 1.431023 + - -1.068762 + - -0.180436 + - - 1.665764 + - 0.383716 + - 0.291707 + - - 0.113882 + - 1.29971 + - -0.056255 + - - -2.837445 + - -1.029379 + - -0.00533 + - - -2.200491 + - -0.019845 + - 1.294833 + - - -2.826222 + - 0.718756 + - -0.171764 + - - -0.96494 + - -0.316311 + - -1.477272 + - - -0.168974 + - -1.448411 + - 1.219288 + - - -0.359621 + - -2.323909 + - -0.298001 + - - 2.113768 + - -1.749855 + - 0.312345 + - - 1.58934 + - -1.13371 + - -1.250567 + - - 2.487597 + - 0.851203 + - -0.230305 + - - 1.863101 + - 0.408869 + - 1.35387 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.431907956715698 + value: -27.43190795671569 class: ThermoData xyz_dict: coords: @@ -775,7 +869,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.748043843220817 + value: -26.74804384322081 class: ThermoData xyz_dict: coords: @@ -869,7 +963,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.699434681962579 + value: -12.699434681962575 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index 76dca45e91..2902e100dd 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -493,7 +493,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.3010998596273 + value: -42.301099859627286 class: ThermoData xyz_dict: coords: @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.599217388791416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.204284 + - -0.767124 + - 0.212301 + - - 1.258438 + - 0.698419 + - -0.232027 + - - -0.003352 + - 1.440627 + - 0.252152 + - - -1.2617 + - 0.692561 + - -0.23197 + - - -1.200713 + - -0.772714 + - 0.212355 + - - 0.003238 + - -1.399222 + - -0.270124 + - - 2.026543 + - -1.335857 + - -0.194955 + - - 1.242321 + - -0.822425 + - 1.297599 + - - 2.154751 + - 1.165903 + - 0.160566 + - - 1.301591 + - 0.732728 + - -1.314779 + - - -0.005732 + - 2.460895 + - -0.113857 + - - -0.003418 + - 1.47969 + - 1.338273 + - - -2.160158 + - 1.155872 + - 0.160663 + - - -1.30506 + - 0.726669 + - -1.31472 + - - -2.020337 + - -1.345265 + - -0.194864 + - - -1.238443 + - -0.828192 + - 1.297655 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index 9bfee1f699..5691989f86 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -493,7 +493,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.891886976326373 + value: -3.891886976326372 class: ThermoData xyz_dict: coords: @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.42515838206633 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.716724 + - 2.7e-05 + - -0.176629 + - - 0.982974 + - 1.281329 + - 0.266524 + - - -0.430057 + - 1.371242 + - -0.337425 + - - -1.498908 + - -2.1e-05 + - 0.192814 + - - -0.430017 + - -1.37125 + - -0.337434 + - - 0.983012 + - -1.281299 + - 0.266516 + - - 2.719634 + - 4.1e-05 + - 0.236934 + - - 1.81332 + - 3.2e-05 + - -1.259131 + - - 0.910065 + - 1.303388 + - 1.348017 + - - 1.553315 + - 2.150179 + - -0.047897 + - - -0.371899 + - 1.383373 + - -1.419478 + - - -0.921891 + - 2.281784 + - -0.019172 + - - -0.921824 + - -2.281808 + - -0.019186 + - - -0.371858 + - -1.383372 + - -1.419487 + - - 0.910104 + - -1.303367 + - 1.348009 + - - 1.553378 + - -2.15013 + - -0.04791 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index c5cfb6476c..2f42ce48b8 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -211,7 +211,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.149719701544717 + value: -14.149719701544713 class: ThermoData xyz_dict: coords: @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.37711870787291 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.478714 + - 0.199121 + - 0.052553 + - - -1.01717 + - 0.005223 + - -0.374835 + - - -0.120417 + - 1.17202 + - 0.089536 + - - 1.610801 + - 0.574022 + - 0.013465 + - - 1.127811 + - -1.195875 + - -0.102406 + - - -0.377352 + - -1.258507 + - 0.229981 + - - -2.550605 + - 0.257387 + - 1.133573 + - - -2.886854 + - 1.112288 + - -0.36657 + - - -3.091055 + - -0.629835 + - -0.285916 + - - -0.958368 + - -0.062896 + - -1.455991 + - - -0.229959 + - 2.04043 + - -0.544213 + - - -0.363779 + - 1.44418 + - 1.107675 + - - 1.310775 + - -1.549281 + - -1.107022 + - - 1.72048 + - -1.77618 + - 0.589184 + - - -0.515232 + - -1.244849 + - 1.305716 + - - -0.824276 + - -2.162727 + - -0.165831 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -775,7 +869,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.34900064652146 + value: -26.349000646521453 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index 3e826f6e40..23963e873f 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -567,6 +567,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.02800949090947 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.003322 + - -1.261271 + - -0.00518 + - - -1.185893 + - -0.430309 + - 0.132759 + - - -0.734632 + - 0.998348 + - -0.229732 + - - 0.738626 + - 0.993663 + - 0.231248 + - - 1.183154 + - -0.435177 + - -0.13876 + - - -1.534694 + - -0.473763 + - 1.156122 + - - -1.953499 + - -0.808904 + - -0.524602 + - - -1.329747 + - 1.755241 + - 0.261577 + - - -0.785007 + - 1.147141 + - -1.30145 + - - 1.337307 + - 1.750319 + - -0.25608 + - - 0.789688 + - 1.136577 + - 1.303734 + - - 1.948959 + - -0.820838 + - 0.51659 + - - 1.531758 + - -0.47489 + - -1.162343 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 151633b957..7d4fa6fd83 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -567,6 +567,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.173188729179977 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.285388 + - -0.717442 + - 0.280061 + - - 1.285425 + - 0.717436 + - -0.280025 + - - -0.065618 + - 1.337825 + - 0.135499 + - - -1.316299 + - 1.6e-05 + - -0.000103 + - - -0.065624 + - -1.337811 + - -0.135592 + - - 1.353433 + - -0.684522 + - 1.361098 + - - 2.112824 + - -1.301828 + - -0.102812 + - - 2.112833 + - 1.30181 + - 0.102925 + - - 1.353571 + - 0.684514 + - -1.361056 + - - -0.024133 + - 1.685865 + - 1.157721 + - - -0.348961 + - 2.159208 + - -0.505966 + - - -0.34904 + - -2.159191 + - 0.505845 + - - -0.024049 + - -1.685849 + - -1.15781 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index 958b2c0632..cc6ed42bd0 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -141,7 +141,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.411643010162917 + value: 15.411643010162914 class: ThermoData xyz_dict: coords: @@ -819,6 +819,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.054740275246642 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.431372 + - -0.222748 + - 0.357865 + - - 1.150845 + - 0.411329 + - 0.022551 + - - 1.285758 + - 1.67631 + - -0.721628 + - - 9.0e-06 + - -0.315018 + - -8.1e-05 + - - 1.9e-05 + - -1.995669 + - -0.000214 + - - -1.150835 + - 0.411318 + - -0.022598 + - - -2.431355 + - -0.222721 + - -0.358014 + - - -1.285765 + - 1.676179 + - 0.721783 + - - 3.105875 + - 0.549162 + - 0.707032 + - - 2.863445 + - -0.715379 + - -0.50577 + - - 2.288325 + - -0.955521 + - 1.133798 + - - 2.080244 + - 1.566284 + - -1.451444 + - - 1.534231 + - 2.497853 + - -0.061382 + - - 0.371164 + - 1.89772 + - -1.24545 + - - -2.863421 + - -0.715494 + - 0.505543 + - - -3.105867 + - 0.549237 + - -0.707057 + - - -2.288299 + - -0.955368 + - -1.134063 + - - -0.371172 + - 1.897518 + - 1.245638 + - - -2.080247 + - 1.566027 + - 1.451582 + - - -1.534249 + - 2.497824 + - 0.061668 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index e8a6edc1ca..4acb2e5f73 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.04034576814415771 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.105439 + - 0.098498 + - 0.0 + - - -0.327711 + - 0.11641 + - -1.162978 + - - -1.342946 + - -0.125199 + - -0.0 + - - -0.327711 + - 0.11641 + - 1.162978 + - - -0.444987 + - 1.078066 + - -1.63761 + - - -0.292267 + - -0.662378 + - -1.907413 + - - -1.698738 + - -1.145044 + - -0.0 + - - -2.184676 + - 0.55142 + - 0.0 + - - -0.444987 + - 1.078066 + - 1.63761 + - - -0.292267 + - -0.662378 + - 1.907413 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 88f3fa8a94..92185d8236 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -351,6 +351,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.142629669126976 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.799847 + - -0.745164 + - -4.5e-05 + - - 0.800062 + - 0.744982 + - -2.3e-05 + - - -0.857352 + - 0.000148 + - 0.000129 + - - 1.079909 + - -1.245373 + - 0.905082 + - - 1.07973 + - -1.245346 + - -0.905243 + - - 1.08009 + - 1.24511 + - -0.905205 + - - 1.080269 + - 1.245083 + - 0.90512 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index 13efa4a2f0..f8a1860f88 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.623946215976845 + value: 6.623946215976844 class: ThermoData xyz_dict: coords: @@ -364,6 +364,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.728204299941545 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.237363 + - -1.105577 + - 0.001902 + - - 0.274296 + - 0.067333 + - 0.02053 + - - -1.363719 + - -0.123936 + - 0.104685 + - - 0.866754 + - 1.262323 + - -0.03693 + - - 1.912314 + - -1.037538 + - 0.849384 + - - 1.826892 + - -1.079747 + - -0.909253 + - - 0.693667 + - -2.03316 + - 0.050574 + - - 0.307439 + - 2.090037 + - -0.029628 + - - 1.858859 + - 1.360203 + - -0.087469 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index d87f3b93c7..ea0e6d2b83 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.940751087708726 + value: 40.94075108770871 class: ThermoData xyz_dict: coords: @@ -423,6 +423,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.692830928115728 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.195591 + - 1.0e-06 + - 0.0 + - - -0.007525 + - 1.232283 + - -0.0 + - - -1.253697 + - 0.719012 + - 0.0 + - - -1.253696 + - -0.719014 + - -0.0 + - - -0.007522 + - -1.232283 + - 0.0 + - - 0.263153 + - 2.264533 + - 0.0 + - - -2.142857 + - 1.312152 + - -0.0 + - - -2.142855 + - -1.312156 + - 0.0 + - - 0.263156 + - -2.264533 + - -0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 89493c7622..f0511e19ed 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.492520123044773 + value: 11.49252012304477 class: ThermoData xyz_dict: coords: @@ -387,6 +387,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.950761839085889 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.027068 + - -1.138709 + - -0.056731 + - - -0.318861 + - 1.0e-06 + - -3.0e-06 + - - -1.027087 + - 1.138699 + - 0.05672 + - - 1.366139 + - 1.4e-05 + - 4.0e-06 + - - -2.024392 + - -1.159444 + - -0.057785 + - - -0.531961 + - -2.002419 + - -0.099746 + - - -2.024411 + - 1.159418 + - 0.057766 + - - -0.531994 + - 2.002417 + - 0.099739 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index 31552de899..7ee2900b49 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -639,6 +639,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.95371980838602 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.889702 + - 0.00449 + - -1.8e-05 + - - 1.186249 + - 1.198267 + - 0.000638 + - - -0.195526 + - 1.190071 + - 0.000668 + - - -0.899703 + - -0.008209 + - 4.4e-05 + - - -0.187193 + - -1.196709 + - -0.00061 + - - 1.1986 + - -1.192163 + - -0.000642 + - - -2.417128 + - -0.000483 + - 8.5e-05 + - - 2.961583 + - 0.009869 + - -4.2e-05 + - - 1.714165 + - 2.13163 + - 0.001125 + - - -0.733892 + - 2.118765 + - 0.001178 + - - -0.715147 + - -2.130622 + - -0.001097 + - - 1.733486 + - -2.121528 + - -0.001152 + - - -2.797751 + - 0.511031 + - -0.877769 + - - -2.811394 + - -1.009002 + - -0.000443 + - - -2.797708 + - 0.510094 + - 0.878504 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 0fc496e180..a8f2c777a3 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -244,13 +244,47 @@ calculated_data: - Cl - Cl - Cl + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.257237008409583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.6e-05 + - 9.9e-05 + - -0.22943 + - - 0.085204 + - -1.696289 + - 0.024578 + - - -1.511727 + - 0.774483 + - 0.024689 + - - 1.426485 + - 0.922077 + - 0.024678 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.85359099348032 + value: 11.853590993480319 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index 5dac1d9374..c880763315 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.79845880320119 + value: -111.79845880320117 class: ThermoData xyz_dict: coords: @@ -216,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.71662165239059 + value: -111.71662165239056 class: ThermoData xyz_dict: coords: @@ -244,6 +244,40 @@ calculated_data: - F - F - F + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -120.87071325890645 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4e-05 + - 1.0e-06 + - 0.32273 + - - 1.108384 + - -0.618791 + - -0.071306 + - - -0.018325 + - 1.26928 + - -0.071284 + - - -1.09006 + - -0.650498 + - -0.071287 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index cc68864b55..4d86f91d5d 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.3252471613624508 + value: -1.3252471613624504 class: ThermoData xyz_dict: coords: @@ -567,6 +567,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.266631316128928 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.750551 + - 1.193566 + - -0.073714 + - - 1.7e-05 + - 6.8e-05 + - 0.320374 + - - -1.40882 + - 0.05319 + - -0.073836 + - - 0.65846 + - -1.246692 + - -0.073436 + - - 0.266975 + - 2.073588 + - 0.331966 + - - 1.753095 + - 1.139131 + - 0.332244 + - - 0.823567 + - 1.309366 + - -1.158012 + - - -1.929184 + - -0.8055 + - 0.332038 + - - -1.545531 + - 0.058229 + - -1.158146 + - - -1.862982 + - 0.948747 + - 0.331843 + - - 0.722538 + - -1.367911 + - -1.157707 + - - 0.109934 + - -2.087673 + - 0.332435 + - - 1.662257 + - -1.267883 + - 0.332523 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -652,7 +731,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.28421524207799 + value: -7.284215242077988 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index 88e88cbf99..3bc4d4acbf 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.52564785599315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.95488 + - -0.820387 + - -0.378301 + - - -0.735882 + - 0.029299 + - -0.679293 + - - 0.58496 + - -0.201022 + - -0.026772 + - - -0.256455 + - 1.342677 + - 0.506805 + - - 0.739833 + - -1.301431 + - 1.009461 + - - 1.81992 + - -0.011402 + - -0.894505 + - - -2.851398 + - -0.305082 + - -0.701686 + - - -2.05052 + - -1.023571 + - 0.677893 + - - -1.892806 + - -1.7627 + - -0.914811 + - - -0.677748 + - 0.353442 + - -1.702266 + - - 1.618437 + - -1.110447 + - 1.614287 + - - 0.871071 + - -2.257089 + - 0.509554 + - - -0.112572 + - -1.363185 + - 1.668646 + - - 1.675171 + - 0.785513 + - -1.611811 + - - 2.677096 + - 0.236108 + - -0.279766 + - - 2.034812 + - -0.932595 + - -1.42905 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 295b0b33e9..8169969cce 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -279,6 +279,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.639115863519311 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.146014 + - -0.237162 + - 0.12517 + - - 1.0e-06 + - 0.651488 + - 1.1e-05 + - - -1.146007 + - -0.237164 + - -0.125176 + - - 1.290924 + - -0.502256 + - -0.80048 + - - -1.290916 + - -0.502287 + - 0.800466 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -363,7 +402,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.32955488967215 + value: -20.329554889672146 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index 64b49b351b..d7c9a69baa 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.114827361667293 + value: 10.114827361667292 class: ThermoData xyz_dict: coords: @@ -244,13 +244,47 @@ calculated_data: - O - O - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 80.28824734057402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.305107 + - -0.613619 + - 0.082444 + - - 0.816561 + - 1.537523 + - -0.778069 + - - -1.708441 + - -1.078631 + - 0.485203 + - - 0.341659 + - -0.760391 + - 0.210414 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.061087874289297 + value: 6.061087874289295 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index ca94c615a4..22aac82334 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -315,6 +315,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.104719296334245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1701 + - -0.162896 + - -0.0 + - - -0.097737 + - 0.342117 + - 0.0 + - - -1.233891 + - -0.222362 + - -0.0 + - - 2.02291 + - 0.494082 + - 0.0 + - - 1.352296 + - -1.224092 + - 0.0 + - - -0.082937 + - 1.456281 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index 7c73acaf85..222f1583b0 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -316,6 +316,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.0674018973314197 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.156585 + - -0.160319 + - 0.0 + - - -0.099055 + - 0.420555 + - 0.0 + - - -1.189174 + - -0.288338 + - -0.0 + - - 2.042242 + - 0.441636 + - -0.0 + - - 1.252806 + - -1.227311 + - -0.0 + - - -0.180742 + - 1.493428 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index bc7df12bbb..d4a86e06d7 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.46900602239748 + value: 56.469006022397465 class: ThermoData xyz_dict: coords: @@ -279,6 +279,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.83472361811697 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.577617 + - -0.032786 + - -0.0 + - - -0.754432 + - 0.196194 + - 0.0 + - - 1.291776 + - 0.792287 + - -0.0 + - - 1.08806 + - -1.003115 + - 0.0 + - - -1.288032 + - -0.796369 + - -0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -324,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.20180337868649 + value: 53.20180337868648 class: ThermoData xyz_dict: coords: @@ -402,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.67929571017761 + value: 57.6792957101776 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index 0e20f83aed..31fea03eb9 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.506989227542586 + value: 21.50698922754258 class: ThermoData xyz_dict: coords: @@ -101,7 +101,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.23434297722308 + value: 22.234342977223072 class: ThermoData xyz_dict: coords: @@ -139,6 +139,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.866121828785232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.092548 + - -0.307005 + - 0.0 + - - 1.082547 + - 0.52712 + - 0.0 + - - -0.728484 + - -0.047929 + - -0.0 + - - 1.958437 + - -1.369776 + - 0.0 + - - 3.099614 + - 0.063888 + - -0.0 + - - 1.180102 + - 1.591321 + - 0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index 726caf78b6..443ca7671a 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -315,6 +315,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.24416411039998032 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.641386 + - -0.269337 + - 0.000109 + - - 0.586749 + - 0.505473 + - 8.5e-05 + - - -1.045419 + - -0.116249 + - -0.00024 + - - 1.566441 + - -1.33813 + - -7.0e-05 + - - 2.624189 + - 0.159647 + - 0.000312 + - - 0.62669 + - 1.572771 + - 0.000258 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index 377b3b4b92..dd2d28ba6e 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -432,7 +432,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.196676761468523 + value: 7.196676761468521 class: ThermoData xyz_dict: coords: @@ -495,6 +495,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.984816686407665 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.155154 + - 0.21807 + - 0.20492 + - - -0.968457 + - 0.220477 + - -0.348441 + - - -0.036447 + - -0.770779 + - -0.068222 + - - 1.309687 + - -0.473876 + - 0.013587 + - - 1.851362 + - 0.713594 + - 0.160378 + - - -2.884256 + - 0.953701 + - -0.065611 + - - -2.424045 + - -0.525073 + - 0.927205 + - - -0.650984 + - 0.945203 + - -1.072473 + - - 1.883143 + - -1.373472 + - -0.052782 + - - 2.916674 + - 0.807002 + - 0.203406 + - - 1.275894 + - 1.611106 + - 0.262082 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index bebb063926..84c489be1a 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.91897062840546 + value: -28.918970628405454 class: ThermoData xyz_dict: coords: @@ -315,6 +315,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.50806379088107 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.170644 + - -0.190737 + - -0.0 + - - 0.025147 + - 0.432484 + - 0.0 + - - -1.167453 + - -0.22865 + - 0.0 + - - 1.222461 + - -1.25988 + - 0.0 + - - 2.084671 + - 0.364763 + - 0.0 + - - -0.098189 + - 1.492799 + - -0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index e7fd9c5ece..7d57b079a5 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -280,6 +280,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.27429399977575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.590544 + - -0.03142 + - 0.0 + - - -0.723079 + - 0.166987 + - -0.0 + - - 1.281976 + - 0.791442 + - 0.0 + - - 1.019915 + - -1.020512 + - -0.0 + - - -1.579895 + - -0.471804 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 09bbfb4278..82045d0ddf 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 98.61817404981497 + value: 98.61817404981494 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 102.66580779475721 + value: 102.6658077947572 class: ThermoData xyz_dict: coords: @@ -243,6 +243,40 @@ calculated_data: - C - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 96.76752952396657 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.820889 + - -8.0e-06 + - -0.0 + - - -0.472734 + - 4.0e-06 + - 0.0 + - - -1.021939 + - 0.924797 + - -0.0 + - - -1.021956 + - -0.924779 + - -0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -351,7 +385,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 103.80852839423216 + value: 103.80852839423213 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 1c62810bc4..0d2aa04633 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -207,6 +207,35 @@ calculated_data: - O - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.622112851146305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.106821 + - - -0.780464 + - 0.0 + - -0.463536 + - - 0.780464 + - 0.0 + - -0.463536 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -387,7 +416,7 @@ reference_data: uncertainty: 0.1 uncertainty_type: +|- units: kJ/mol - value: 917.8000000000003 + value: 917.8000000000004 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index 92f9b0c079..e9a38a3d79 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -315,6 +315,50 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.523022244795913 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.654392 + - -0.0 + - 0.966191 + - - -1.647346 + - 0.0 + - -0.44707 + - - 0.654392 + - -0.0 + - 0.966191 + - - 1.647346 + - -0.0 + - -0.44707 + - - -1.200985 + - -0.0 + - 1.883927 + - - 1.200985 + - -0.0 + - 1.883927 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 18f22e8c79..e0b7bc5b74 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -675,6 +675,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.53803173906936 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.656537 + - -1.305559 + - -0.054715 + - - -0.656649 + - -1.305509 + - 0.054652 + - - -1.495891 + - -0.045491 + - 0.113695 + - - -0.69207 + - 1.189511 + - -0.337072 + - - 0.692158 + - 1.18944 + - 0.337126 + - - 1.49588 + - -0.045606 + - -0.113699 + - - 1.187575 + - -2.238848 + - -0.108626 + - - -1.187762 + - -2.238758 + - 0.108519 + - - -2.37366 + - -0.166202 + - -0.513673 + - - -1.85212 + - 0.102248 + - 1.130696 + - - -1.235336 + - 2.095195 + - -0.091403 + - - -0.563386 + - 1.16093 + - -1.414458 + - - 0.563471 + - 1.160819 + - 1.41451 + - - 1.235496 + - 2.095092 + - 0.091499 + - - 1.852121 + - 0.102153 + - -1.130694 + - - 2.373639 + - -0.166417 + - 0.513663 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 2b8c1e4180..04607b4d1f 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.556903075584128 + value: -29.55690307558412 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.454788563277 + value: -26.454788563276992 class: ThermoData xyz_dict: coords: @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.14808406029259 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.947943 + - 1.110212 + - -0.099133 + - - -6.6e-05 + - -6.1e-05 + - 0.39135 + - - 1.435453 + - 0.26568 + - -0.098976 + - - -0.487631 + - -1.376135 + - -0.099007 + - - -1.959548 + - 0.941206 + - 0.254754 + - - -0.622392 + - 2.082791 + - 0.254775 + - - -0.966808 + - 1.132329 + - -1.184436 + - - -0.000121 + - -1.6e-05 + - 1.477028 + - - 2.114916 + - -0.502538 + - 0.255022 + - - 1.794852 + - 1.226265 + - 0.254934 + - - 1.464161 + - 0.27094 + - -1.184276 + - - -1.492699 + - -1.580452 + - 0.254882 + - - 0.16452 + - -2.16767 + - 0.25499 + - - -0.497308 + - -1.403646 + - -1.184307 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index 3810e202f2..52ef07a489 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -568,13 +568,92 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.863235040008504 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.266845 + - 0.684589 + - 0.102114 + - - 4.0e-06 + - -0.059388 + - -0.36984 + - - 1.266905 + - 0.684485 + - 0.102139 + - - -5.9e-05 + - -1.483599 + - 0.131078 + - - -1.281756 + - 1.698254 + - -0.283388 + - - -2.163166 + - 0.177919 + - -0.239607 + - - -1.290684 + - 0.727931 + - 1.185608 + - - 1.5e-05 + - -0.065948 + - -1.459697 + - - 1.281907 + - 1.698149 + - -0.283363 + - - 1.290727 + - 0.727825 + - 1.185633 + - - 2.163192 + - 0.177742 + - -0.239565 + - - -0.921381 + - -2.032502 + - 0.202172 + - - 0.921217 + - -2.032576 + - 0.202197 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.36521294064578 + value: 15.365212940645776 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index abd628f722..c4e4d9e2b7 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -711,13 +711,112 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.30526876103656 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.099299 + - 0.051106 + - 0.127243 + - - 0.753986 + - 0.673817 + - -0.295519 + - - -0.476579 + - -0.00566 + - 0.342471 + - - -1.749449 + - 0.800665 + - 0.017012 + - - -0.643247 + - -1.457314 + - -0.146158 + - - 2.198165 + - 0.058329 + - 1.207903 + - - 2.927178 + - 0.614318 + - -0.289849 + - - 2.18811 + - -0.972324 + - -0.215804 + - - 0.754106 + - 1.723211 + - -0.015463 + - - 0.654805 + - 0.631851 + - -1.376724 + - - -0.339937 + - -0.01449 + - 1.420315 + - - -1.666889 + - 1.820278 + - 0.37852 + - - -2.622243 + - 0.347653 + - 0.475245 + - - -1.908095 + - 0.832089 + - -1.056641 + - - -0.755298 + - -1.475638 + - -1.226074 + - - -1.527508 + - -1.907334 + - 0.292967 + - - 0.208795 + - -2.07094 + - 0.119668 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.27440042747926 + value: -39.27440042747924 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index e68590aaaa..6cd70b2174 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -460,6 +460,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.234550452806715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.302023 + - -0.205927 + - -0.011581 + - - -0.0 + - 0.553221 + - -0.050878 + - - -1.302023 + - -0.205927 + - -0.01158 + - - 1.30375 + - -1.004836 + - -0.74753 + - - 2.146659 + - 0.442529 + - -0.212906 + - - 1.461171 + - -0.664735 + - 0.964656 + - - 0.0 + - 1.59746 + - 0.203167 + - - -1.46117 + - -0.664735 + - 0.964658 + - - -2.146659 + - 0.44253 + - -0.212903 + - - -1.303751 + - -1.004836 + - -0.747529 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -530,7 +594,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.971341294116478 + value: 21.971341294116474 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index 582726e6ee..79e342c31a 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.9021490915772885 + value: 6.902149091577287 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index cc90664fe7..1b472ee8eb 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -603,6 +603,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.12555035395319 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.961116 + - -0.122394 + - -8.0e-06 + - - 0.563131 + - 0.525395 + - -2.0e-05 + - - -0.563131 + - -0.525397 + - 1.7e-05 + - - -1.961116 + - 0.122391 + - 5.0e-06 + - - 2.092483 + - -0.745345 + - -0.878548 + - - 2.740913 + - 0.631267 + - -3.5e-05 + - - 2.092492 + - -0.745292 + - 0.878567 + - - 0.457407 + - 1.160936 + - 0.874017 + - - 0.457398 + - 1.160884 + - -0.874095 + - - -0.457408 + - -1.160938 + - -0.874021 + - - -0.457398 + - -1.160886 + - 0.874091 + - - -2.092483 + - 0.745342 + - 0.878544 + - - -2.740914 + - -0.631269 + - 3.1e-05 + - - -2.092492 + - 0.74529 + - -0.878571 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -777,7 +861,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.941463102231573 + value: -29.941463102231566 class: ThermoData xyz_dict: coords: @@ -861,7 +945,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.652726626484387 + value: -28.652726626484384 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index 6dd0c12585..f8b8fb0643 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -568,6 +568,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.458367844682599 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.892571 + - -0.137458 + - 0.009684 + - - 0.507543 + - 0.531205 + - -0.071259 + - - -0.637135 + - -0.499688 + - 0.036603 + - - -1.99939 + - 0.144452 + - -0.016377 + - - 2.008334 + - -0.663007 + - 0.951809 + - - 2.017825 + - -0.85427 + - -0.795077 + - - 2.68532 + - 0.598473 + - -0.066868 + - - 0.407213 + - 1.2578 + - 0.729144 + - - 0.413165 + - 1.068065 + - -1.008973 + - - -0.541263 + - -1.224916 + - -0.765485 + - - -0.520006 + - -1.049505 + - 0.971119 + - - -2.847241 + - -0.389119 + - -0.402436 + - - -2.176342 + - 1.066404 + - 0.506797 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index a0844f5a0e..2e7d83c9f6 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -927,13 +927,142 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.49224061088426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.836579 + - -0.362601 + - 2.5e-05 + - - 2.563274 + - 0.505317 + - -8.9e-05 + - - 1.280996 + - -0.348454 + - 2.7e-05 + - - 0.0 + - 0.507196 + - -8.6e-05 + - - -1.280995 + - -0.348455 + - 3.0e-05 + - - -2.563273 + - 0.505316 + - -8.3e-05 + - - -3.836578 + - -0.362603 + - 3.6e-05 + - - 3.864182 + - -0.998509 + - 0.87865 + - - 3.86418 + - -0.998743 + - -0.878431 + - - 4.72923 + - 0.253286 + - -5.8e-05 + - - 2.563747 + - 1.149492 + - 0.87398 + - - 2.563745 + - 1.149258 + - -0.87433 + - - 1.281591 + - -0.993226 + - -0.874648 + - - 1.281593 + - -0.992991 + - 0.874874 + - - -1.0e-06 + - 1.151564 + - -0.875069 + - - 1.0e-06 + - 1.151799 + - 0.874723 + - - -1.281589 + - -0.992991 + - 0.874878 + - - -1.281591 + - -0.993227 + - -0.874644 + - - -2.563744 + - 1.149492 + - 0.873985 + - - -2.563747 + - 1.149256 + - -0.874325 + - - -3.864181 + - -0.998746 + - -0.878419 + - - -3.864179 + - -0.998509 + - 0.878662 + - - -4.729229 + - 0.253284 + - -4.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.77840944013067 + value: -49.778409440130666 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index 14384a6b02..b09f3aa398 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -819,6 +819,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.7014250889177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.219339 + - -0.212699 + - -1.4e-05 + - - 1.887299 + - 0.562048 + - -1.7e-05 + - - 0.669227 + - -0.381095 + - -1.3e-05 + - - -0.669228 + - 0.381084 + - -1.6e-05 + - - -1.8873 + - -0.562059 + - -1.2e-05 + - - -3.21934 + - 0.212689 + - -1.5e-05 + - - 4.065706 + - 0.465388 + - -1.7e-05 + - - 3.29231 + - -0.845126 + - -0.878554 + - - 3.292311 + - -0.845119 + - 0.87853 + - - 1.841738 + - 1.204484 + - -0.874168 + - - 1.841738 + - 1.204491 + - 0.874128 + - - 0.715875 + - -1.024082 + - -0.87479 + - - 0.715876 + - -1.024074 + - 0.874769 + - - -0.715877 + - 1.024064 + - -0.874799 + - - -0.715877 + - 1.024071 + - 0.874761 + - - -1.841739 + - -1.204494 + - 0.874139 + - - -1.841739 + - -1.204501 + - -0.874158 + - - -3.292312 + - 0.845109 + - -0.87856 + - - -3.292312 + - 0.845116 + - 0.878524 + - - -4.065707 + - -0.465399 + - -1.2e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index f88f88c247..4b2615d3ac 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.73783009981849 + value: -48.73783009981848 class: ThermoData xyz_dict: coords: @@ -1035,6 +1035,150 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.29873801869563 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.491361 + - -0.262257 + - -1.8e-05 + - - 3.184281 + - 0.553911 + - -1.9e-05 + - - 1.937254 + - -0.350577 + - -2.0e-05 + - - 0.623033 + - 0.453071 + - -2.0e-05 + - - -0.623035 + - -0.453083 + - -2.1e-05 + - - -1.937255 + - 0.350565 + - -2.2e-05 + - - -3.184283 + - -0.553923 + - -2.3e-05 + - - -4.491363 + - 0.262244 + - -2.4e-05 + - - 5.358609 + - 0.388918 + - -1.8e-05 + - - 4.544438 + - -0.896665 + - -0.878559 + - - 4.544437 + - -0.896666 + - 0.878521 + - - 3.158931 + - 1.197472 + - -0.874173 + - - 3.15893 + - 1.197471 + - 0.874136 + - - 1.96372 + - -0.994695 + - 0.874747 + - - 1.963721 + - -0.994694 + - -0.874788 + - - 0.597187 + - 1.097019 + - -0.874898 + - - 0.597186 + - 1.097018 + - 0.874857 + - - -0.597187 + - -1.097031 + - -0.874899 + - - -0.597188 + - -1.097031 + - 0.874856 + - - -1.963721 + - 0.994682 + - -0.87479 + - - -1.963722 + - 0.994682 + - 0.874745 + - - -3.158933 + - -1.197483 + - 0.874132 + - - -3.158932 + - -1.197484 + - -0.874177 + - - -4.544438 + - 0.896653 + - -0.878564 + - - -4.544439 + - 0.896654 + - 0.878516 + - - -5.35861 + - -0.38893 + - -2.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -1473,7 +1617,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.75681060882704 + value: -49.756810608827024 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index f9a1df2e09..ea471bdd39 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.67371158745041 + value: -27.673711587450402 class: ThermoData xyz_dict: coords: @@ -519,7 +519,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.456323370625586 + value: -27.456323370625583 class: ThermoData xyz_dict: coords: @@ -711,6 +711,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.91261593303327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.555283 + - -0.332403 + - 1.8e-05 + - - 1.281918 + - 0.535445 + - -3.0e-05 + - - 0.0 + - -0.318484 + - 1.1e-05 + - - -1.281918 + - 0.535445 + - -3.7e-05 + - - -2.555283 + - -0.332403 + - 5.0e-06 + - - 3.447897 + - 0.283521 + - -1.2e-05 + - - 2.582879 + - -0.968459 + - -0.878487 + - - 2.582874 + - -0.968367 + - 0.87859 + - - 1.282362 + - 1.179471 + - -0.874231 + - - 1.282357 + - 1.179562 + - 0.874103 + - - -2.0e-06 + - -0.963293 + - 0.874711 + - - 2.0e-06 + - -0.963384 + - -0.874623 + - - -1.282362 + - 1.179562 + - 0.874097 + - - -1.282357 + - 1.179471 + - -0.874238 + - - -2.582874 + - -0.968459 + - -0.8785 + - - -2.582878 + - -0.968368 + - 0.878576 + - - -3.447897 + - 0.28352 + - -2.9e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index 9e89cb8cf0..584317b1ea 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -855,6 +855,125 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.37542285187845 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.72256 + - 0.000199 + - -0.246004 + - - -2.216017 + - -0.000319 + - -0.567836 + - - -1.351161 + - 0.000927 + - 0.714801 + - - 0.128485 + - 0.000402 + - 0.383173 + - - 0.814693 + - -1.193428 + - 0.208663 + - - 2.154902 + - -1.195941 + - -0.135903 + - - 2.82996 + - -0.000651 + - -0.311252 + - - 2.155187 + - 1.195167 + - -0.138421 + - - 0.814977 + - 1.193698 + - 0.20615 + - - -4.312734 + - -0.000687 + - -1.155635 + - - -3.991288 + - -0.877838 + - 0.332112 + - - -3.991078 + - 0.879514 + - 0.330264 + - - -1.965314 + - 0.872009 + - -1.161375 + - - -1.965522 + - -0.873953 + - -1.159539 + - - -1.596003 + - 0.876163 + - 1.307655 + - - -1.596212 + - -0.873 + - 1.309495 + - - 0.298675 + - -2.124407 + - 0.346695 + - - 2.670646 + - -2.127257 + - -0.264543 + - - 3.868621 + - -0.001054 + - -0.576199 + - - 2.671152 + - 2.126086 + - -0.269021 + - - 0.299181 + - 2.125089 + - 0.34222 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index f397e04bc7..c4bed8e30a 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -612,6 +612,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.244821976037905 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.249218 + - 1.398294 + - -0.596007 + - - -1.0e-06 + - 2.2e-05 + - -3.8e-05 + - - -0.745297 + - -0.871131 + - -1.028668 + - - 1.34864 + - -0.657412 + - 0.348394 + - - -0.852565 + - 0.130337 + - 1.276131 + - - -0.690354 + - 1.879267 + - -0.848703 + - - 0.77431 + - 2.028744 + - 0.114482 + - - 0.849305 + - 1.328252 + - -1.497658 + - - -0.93088 + - -1.862329 + - -0.627332 + - - -1.699877 + - -0.424424 + - -1.287924 + - - -0.160202 + - -0.975445 + - -1.936836 + - - 1.194682 + - -1.645394 + - 0.770499 + - - 1.965352 + - -0.758471 + - -0.538983 + - - 1.890304 + - -0.058002 + - 1.073164 + - - -1.808758 + - 0.592185 + - 1.051686 + - - -1.039782 + - -0.845747 + - 1.712245 + - - -0.344113 + - 0.741626 + - 2.014905 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index 39c4482a19..dfe658f8ec 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 116.55011899429137 + value: 116.55011899429135 class: ThermoData xyz_dict: coords: @@ -459,6 +459,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 93.09498358347727 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.70403 + - -1.051738 + - -0.0 + - - -1.451729 + - 0.127748 + - 0.0 + - - -0.612565 + - 1.227354 + - -0.0 + - - 0.612557 + - 1.227358 + - 0.0 + - - 1.451727 + - 0.127756 + - -0.0 + - - 0.704035 + - -1.051734 + - 0.0 + - - -1.218079 + - -1.992944 + - 0.0 + - - -2.519839 + - 0.135608 + - -0.0 + - - 2.519837 + - 0.135623 + - 0.0 + - - 1.218089 + - -1.992937 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -529,7 +593,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 98.00438726096456 + value: 98.00438726096453 class: ThermoData xyz_dict: coords: @@ -657,7 +721,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 117.6302346354577 + value: 117.63023463545767 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index dd2d4381e0..c63b5b63ad 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -416,7 +416,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.625879777074726 + value: 22.62587977707472 class: ThermoData xyz_dict: coords: @@ -568,6 +568,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.73315916715948 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.942473 + - -0.166658 + - -0.076936 + - - 0.570307 + - 0.521379 + - 0.073826 + - - -0.575007 + - -0.460605 + - 0.043679 + - - -1.992691 + - 0.040476 + - -0.070282 + - - 1.995527 + - -0.702686 + - -1.017644 + - - 2.102339 + - -0.876057 + - 0.728026 + - - 2.745907 + - 0.560793 + - -0.051482 + - - 0.43984 + - 1.24965 + - -0.72235 + - - 0.552866 + - 1.081089 + - 1.010017 + - - -0.405594 + - -1.452229 + - 0.42594 + - - -2.68596 + - -0.771335 + - -0.25734 + - - -2.309106 + - 0.541841 + - 0.844842 + - - -2.083765 + - 0.758408 + - -0.880119 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index e1bba7555e..e4fa59d017 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -258,7 +258,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.356002776552755 + value: 13.356002776552753 class: ThermoData xyz_dict: coords: @@ -489,13 +489,92 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.726429704389754 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.703202 + - 1.316167 + - -0.012204 + - - 0.000363 + - -0.000206 + - 0.223198 + - - 1.491365 + - -0.049191 + - -0.017147 + - - -0.788355 + - -1.267067 + - -0.013957 + - - -1.697463 + - 1.312218 + - 0.421692 + - - -0.146221 + - 2.140925 + - 0.419519 + - - -0.809875 + - 1.513047 + - -1.08025 + - - 1.711648 + - -0.055727 + - -1.08593 + - - 1.986515 + - 0.814034 + - 0.414718 + - - 1.928573 + - -0.943736 + - 0.413524 + - - -1.780216 + - -1.198238 + - 0.419992 + - - -0.907718 + - -1.455044 + - -1.082264 + - - -0.286916 + - -2.127299 + - 0.41662 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.585747738135595 + value: 10.585747738135591 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index 2a73951715..9bc7c89bc5 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -531,6 +531,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='cbs4m',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.157940680816061 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.959535 + - -0.079945 + - 4.1e-05 + - - 0.526262 + - 0.395307 + - 7.5e-05 + - - -0.526263 + - -0.395315 + - -2.1e-05 + - - -1.959536 + - 0.079937 + - 1.3e-05 + - - 2.013175 + - -1.162235 + - -8.5e-05 + - - 2.487062 + - 0.287093 + - 0.875609 + - - 2.487088 + - 0.287297 + - -0.875427 + - - 0.387024 + - 1.463364 + - 0.000187 + - - -0.387025 + - -1.463372 + - -0.000133 + - - -2.487068 + - -0.287116 + - -0.875547 + - - -2.487085 + - -0.28729 + - 0.875489 + - - -2.013176 + - 1.162227 + - 0.000119 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='cbsqb3g16',software='gaussian'): class: CalculatedDataEntry thermo_data: From d13d3ce52e1d46043a4e521c33dae0ebbeeee0bc Mon Sep 17 00:00:00 2001 From: Duminda Date: Sat, 5 Dec 2020 01:01:09 -0500 Subject: [PATCH 61/75] Add BACs for cbs-4m --- input/quantum_corrections/data.py | 82 +++++++++++++++++++++++++++++++ 1 file changed, 82 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index c5b8ed96e8..a09b726e6b 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -461,6 +461,54 @@ # Petersson-type bond additivity correction parameters pbac = { + "LevelOfTheory(method='cbs4m',software='gaussian')": { + 'Br-Br': 0.1407730185835927, + 'Br-C': 5.26993110370068, + 'Br-Cl': -0.09907413227920792, + 'Br-F': 2.5306209147270184, + 'Br-H': 0.7162108126272706, + 'Br-O': -0.36724553567005414, + 'C#C': 3.1677380187616264, + 'C#N': 2.0317785931487453, + 'C#O': 3.640987617326168, + 'C-C': 2.8492349908130263, + 'C-Cl': 3.653215011978367, + 'C-F': 2.6925262700831696, + 'C-H': -0.49677945006717084, + 'C-N': 3.023082506178793, + 'C-O': 1.1905464587722074, + 'C-S': 6.457895565745822, + 'C=C': 4.190928211248224, + 'C=N': 2.318282839407415, + 'C=O': 1.7702920118187788, + 'C=S': 10.369508343380957, + 'Cl-Cl': -0.4032880429156733, + 'Cl-F': -1.0389709220741974, + 'Cl-H': 0.2399854551014684, + 'Cl-N': 2.0946534286079936, + 'Cl-O': 2.5825672247956173, + 'Cl-S': 4.169498428538121, + 'F-F': -0.5520101315737942, + 'F-H': 1.23302774611048, + 'F-O': -8.329542275583634, + 'F-S': 0.47735225085036365, + 'H-H': -2.2970955806112863, + 'H-N': -1.2242705964502132, + 'H-O': -0.601143284051829, + 'H-S': 3.9167266460976413, + 'N#N': -0.33112881995350646, + 'N-N': 4.413073687606068, + 'N-O': 0.992562726190554, + 'N=N': 2.5407211808689327, + 'N=O': 0.6239277605051721, + 'O-O': -12.433607085037616, + 'O-S': 1.204211500413619, + 'O=O': 2.2410411764232037, + 'O=S': 0.849800142279319, + 'S-S': 7.669965436358015, + 'S=S': 12.549587384349046 + }, + "LevelOfTheory(method='rocbsqb3',software='gaussian')": { 'Br-Br': 0.5459023684410926, 'Br-C': 1.6880175039339052, @@ -1048,6 +1096,40 @@ # Melius-type bond additivity correction parameters mbac = { + "LevelOfTheory(method='cbs4m',software='gaussian')": { + 'atom_corr': { + 'Br': -0.45936735986487687, + 'C': -4.999999999999999, + 'Cl': 0.35357661024032816, + 'F': 2.6240259614683694, + 'H': 1.44739960162005, + 'N': -1.6877820321211925, + 'O': 4.9999999999999964, + 'S': -4.999999999999999 + }, + 'bond_corr_length': { + 'Br': 2.521052915615763e-14, + 'C': 164.7022562639509, + 'Cl': 5.534797767513232, + 'F': 2.699632842541142e-16, + 'H': 15.35937885979348, + 'N': 239.05669081332627, + 'O': 1.5620353997152334e-20, + 'S': 3.2076585021064306e-16 + }, + 'bond_corr_neighbor': { + 'Br': -0.9999999999999999, + 'C': -0.15153131157662345, + 'Cl': -0.44236714628493246, + 'F': -0.3944282826506333, + 'H': 0.15437800650419004, + 'N': -0.524345452447451, + 'O': -0.2782302847005712, + 'S': -0.1957159754574828 + }, + 'mol_corr': 1.84946622681147 + }, + "LevelOfTheory(method='rocbsqb3',software='gaussian')": { 'atom_corr': { 'Br': 0.03904036302423157, From a0c6fd9bc86cc553d025ab814a976efa1446f7d6 Mon Sep 17 00:00:00 2001 From: Duminda Date: Sat, 5 Dec 2020 01:16:25 -0500 Subject: [PATCH 62/75] Add g4mp2 atom corrections --- input/quantum_corrections/data.py | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index a09b726e6b..5f989e46f6 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -73,6 +73,17 @@ # Atomic energies atom_energies = { + "LevelOfTheory(method='g4mp2',software='gaussian')": { + 'H': -0.5033646189446586, + 'C': -37.79022452348484, + 'N': -54.53225522175979, + 'O': -75.00125330540615, + 'F': -99.6591845905019, + 'S': -397.6673829612873, + 'Cl': -459.7037499588178, + 'Br': -2572.849641823145 + }, + "LevelOfTheory(method='cbs4m',software='gaussian')": { 'H': -0.505609171859168, 'C': -37.78351034917818, From 523616d4817787cfda15f1239a3306a4670a875d Mon Sep 17 00:00:00 2001 From: Duminda Date: Sat, 5 Dec 2020 01:21:10 -0500 Subject: [PATCH 63/75] Add G4 atom corrections --- input/quantum_corrections/data.py | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 5f989e46f6..70ae6b384f 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -73,6 +73,17 @@ # Atomic energies atom_energies = { + "LevelOfTheory(method='g4',software='gaussian')": { + 'H': -0.5024241933645789, + 'C': -37.83140610186638, + 'N': -54.57327647710785, + 'O': -75.0449850756382, + 'F': -99.70463327561794, + 'S': -397.96949873151925, + 'Cl': -460.0141704794741, + 'Br': -2573.58435410826 + }, + "LevelOfTheory(method='g4mp2',software='gaussian')": { 'H': -0.5033646189446586, 'C': -37.79022452348484, From 6ce5b5139ba4831cd8fef9589620dc3be7535bf5 Mon Sep 17 00:00:00 2001 From: Duminda Date: Sat, 5 Dec 2020 01:28:51 -0500 Subject: [PATCH 64/75] Add g4mp2 to the database --- input/reference_sets/main/(E)-Diazene.yml | 36 ++++- .../main/(Methylamino)methyl.yml | 61 +++++++- .../main/(Methylthio)cyclopentane.yml | 111 ++++++++++++- .../main/(Methylthio)ethane.yml | 76 ++++++++- .../reference_sets/main/(R)-(-)-2-Butanol.yml | 89 +++++++++++ input/reference_sets/main/(Z)-2-Pentene.yml | 89 +++++++++++ .../main/1-(Methylthio)butane.yml | 108 ++++++++++++- input/reference_sets/main/1-Butanethiol.yml | 91 ++++++++++- input/reference_sets/main/1-Butene.yml | 74 +++++++++ input/reference_sets/main/1-Butyne.yml | 64 ++++++++ input/reference_sets/main/1-Hydroxyethyl.yml | 56 ++++++- .../main/1-Methyl-1H-Pyrrole.yml | 81 +++++++++- .../main/1-Methylcyclopentene.yml | 94 +++++++++++ input/reference_sets/main/1-Methylethenyl.yml | 58 ++++++- input/reference_sets/main/1-Pentanethiol.yml | 106 ++++++++++++- input/reference_sets/main/1-Pentanol.yml | 104 +++++++++++++ input/reference_sets/main/1-Propanethiol.yml | 76 ++++++++- input/reference_sets/main/1-Propanol.yml | 76 ++++++++- input/reference_sets/main/1-Propenyl.yml | 54 +++++++ .../reference_sets/main/1-Propynyl anion.yml | 46 +++++- input/reference_sets/main/1-Propynyl.yml | 46 +++++- .../reference_sets/main/11-Dichloroethane.yml | 54 +++++++ .../reference_sets/main/11-Dichloroethene.yml | 44 ++++++ .../reference_sets/main/11-Difluoroethane.yml | 54 +++++++ .../reference_sets/main/11-Difluoroethene.yml | 46 +++++- .../main/11-Dimethoxyethane.yml | 96 +++++++++++- .../main/111-Trichloroethane.yml | 54 +++++++ input/reference_sets/main/12-Butadiene.yml | 64 ++++++++ .../reference_sets/main/12-Butanediamine.yml | 106 ++++++++++++- .../reference_sets/main/12-Diaminopropane.yml | 89 +++++++++++ .../reference_sets/main/12-Dichloroethane.yml | 56 ++++++- .../main/12-Difluoroacetylene.yml | 2 +- .../reference_sets/main/12-Difluoroethane.yml | 58 ++++++- .../main/12-Dimethoxyethane.yml | 94 +++++++++++ .../reference_sets/main/12-Ethanedithiol.yml | 64 ++++++++ .../main/12-Propadienyl anion.yml | 48 +++++- .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 68 +++++++- .../main/13-Dithiane-2-thione.yml | 64 ++++++++ .../reference_sets/main/13-Propanedithiol.yml | 83 +++++++++- input/reference_sets/main/135-Triazine.yml | 61 +++++++- input/reference_sets/main/135-Trioxane.yml | 80 +++++++++- .../reference_sets/main/14-Butanedithiol.yml | 96 +++++++++++- .../main/14-Difluorobenzene.yml | 74 +++++++++ input/reference_sets/main/14-Dioxane.yml | 86 ++++++++++- input/reference_sets/main/15-Hexadiene.yml | 94 +++++++++++ input/reference_sets/main/1H-124-Triazole.yml | 54 +++++++ input/reference_sets/main/1H-Imidazole.yml | 61 +++++++- input/reference_sets/main/1H-Pyrazole.yml | 59 +++++++ .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Bromoethanol.yml | 61 +++++++- input/reference_sets/main/2-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/2-Butyne.yml | 66 +++++++- .../reference_sets/main/2-Butynedinitrile.yml | 2 +- input/reference_sets/main/2-Chlorobutane.yml | 84 ++++++++++ input/reference_sets/main/2-Chloroethanol.yml | 59 +++++++ input/reference_sets/main/2-Hydroxyethyl.yml | 54 +++++++ .../reference_sets/main/2-Methoxypropane.yml | 89 +++++++++++ .../main/2-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-1-propanamine.yml | 94 +++++++++++ .../main/2-Methyl-1-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 106 ++++++++++++- .../main/2-Methyl-2-(methylthio)propane.yml | 108 ++++++++++++- .../main/2-Methyl-2-butanethiol.yml | 112 +++++++++++++- .../main/2-Methyl-2-propanamine.yml | 98 +++++++++++- .../main/2-Methyl-2-propanethiol.yml | 91 ++++++++++- .../main/2-Methyl-2H-tetrazole.yml | 66 +++++++- .../main/2-Methylpropanamide.yml | 89 +++++++++++ .../reference_sets/main/2-Methylthiophene.yml | 76 ++++++++- input/reference_sets/main/2-Propanethiol.yml | 76 ++++++++- input/reference_sets/main/2-Propanol.yml | 76 ++++++++- input/reference_sets/main/2-Propynyl.yml | 44 ++++++ .../main/22-Dimethyl-1-propanethiol.yml | 104 +++++++++++++ input/reference_sets/main/23-Butanedione.yml | 74 +++++++++ .../main/23-Dihydrothiophene.yml | 73 ++++++++- .../reference_sets/main/23-Dimethylbutane.yml | 114 ++++++++++++++ .../main/25-Dihydrothiophene.yml | 69 +++++++++ .../main/3-Ethylsulphinyl-1-propene.yml | 105 ++++++++++++- .../main/3-Methyl-1-butanethiol.yml | 106 ++++++++++++- .../main/3-Methyl-2-butanethiol.yml | 106 ++++++++++++- .../main/3-Methyl-2-butanone.yml | 100 +++++++++++- .../main/3-Methylenepentane.yml | 104 +++++++++++++ .../reference_sets/main/3-Methylisoxazole.yml | 71 ++++++++- .../reference_sets/main/3-Methylthiophene.yml | 76 ++++++++- .../main/34-Dihydro-2H-pyran.yml | 84 ++++++++++ .../main/4-Methylene-2-oxetanone.yml | 68 +++++++- .../reference_sets/main/4-Methylthiazole.yml | 71 ++++++++- .../main/4-Thiazolecarbonitrile.yml | 59 +++++++ .../main/45-Dihydro-2-methyl-oxazole.yml | 81 +++++++++- .../reference_sets/main/5-Methylisoxazole.yml | 69 +++++++++ input/reference_sets/main/Acetaldehyde.yml | 51 +++++- input/reference_sets/main/Acetaldoxime.yml | 65 +++++++- input/reference_sets/main/Acetic acid.yml | 54 +++++++ input/reference_sets/main/Acetone.yml | 64 ++++++++ input/reference_sets/main/Acetonyl.yml | 61 +++++++- input/reference_sets/main/Acetyl chloride.yml | 51 +++++- input/reference_sets/main/Acetyl.yml | 44 ++++++ input/reference_sets/main/Acetylene.yml | 38 ++++- input/reference_sets/main/Adamantane.yml | 146 +++++++++++++++++- input/reference_sets/main/Allene.yml | 51 +++++- input/reference_sets/main/Allyl.yml | 56 ++++++- input/reference_sets/main/Amidogen.yml | 31 +++- input/reference_sets/main/Aminomethyl.yml | 44 ++++++ input/reference_sets/main/Aminomethylium.yml | 44 ++++++ input/reference_sets/main/Ammonia.yml | 34 ++++ input/reference_sets/main/Ammonium.yml | 39 +++++ input/reference_sets/main/Aniline.yml | 86 ++++++++++- input/reference_sets/main/Anisole.yml | 94 +++++++++++ input/reference_sets/main/Azanide.yml | 31 +++- input/reference_sets/main/Benzaldehyde.yml | 90 ++++++++++- input/reference_sets/main/Benzene.yml | 76 ++++++++- input/reference_sets/main/Benzenethiol.yml | 79 ++++++++++ input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 86 ++++++++++- .../main/Bicyclo1.1.0butane.yml | 64 ++++++++ .../main/Bromine monochloride.yml | 24 +++ .../main/Bromine monofluoride.yml | 26 +++- .../reference_sets/main/Bromine monoxide.yml | 24 +++ .../main/Bromodifluoromethane.yml | 41 ++++- .../main/Bromotrichloromethane.yml | 41 ++++- .../main/Bromotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Butanamide.yml | 91 ++++++++++- input/reference_sets/main/Carbon dioxide.yml | 29 ++++ .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 26 +++- input/reference_sets/main/Carbonic acid.yml | 44 ++++++ .../main/Carbonoxidesulfide.yml | 33 +++- .../reference_sets/main/Chlorine fluoride.yml | 28 +++- .../reference_sets/main/Chlorine monoxide.yml | 26 +++- .../main/Chloro hypochlorite.yml | 29 ++++ input/reference_sets/main/Chlorobenzene.yml | 80 +++++++++- .../reference_sets/main/Chlorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Chloroethane.yml | 60 ++++++- input/reference_sets/main/Chloroform.yml | 45 +++++- input/reference_sets/main/Chloroformyl.yml | 29 ++++ input/reference_sets/main/Chloromethane.yml | 41 ++++- input/reference_sets/main/Chloromethyl.yml | 40 ++++- input/reference_sets/main/Chloromethylene.yml | 31 +++- .../main/Chlorooxy hypochlorite.yml | 34 ++++ .../main/Chlorotrifluoromethane.yml | 41 ++++- input/reference_sets/main/Cyanato.yml | 31 +++- input/reference_sets/main/Cyanic acid.yml | 36 ++++- input/reference_sets/main/Cyanide.yml | 24 +++ input/reference_sets/main/Cyclobutane.yml | 76 ++++++++- input/reference_sets/main/Cyclobutene.yml | 64 ++++++++ input/reference_sets/main/Cyclobutylamine.yml | 84 ++++++++++ input/reference_sets/main/Cyclohexane.yml | 106 ++++++++++++- input/reference_sets/main/Cyclohexanone.yml | 101 +++++++++++- input/reference_sets/main/Cyclopentadiene.yml | 71 ++++++++- .../reference_sets/main/Cyclopentanamine.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentane.yml | 91 ++++++++++- .../reference_sets/main/Cyclopentanethiol.yml | 94 +++++++++++ input/reference_sets/main/Cyclopentene.yml | 79 ++++++++++ .../reference_sets/main/Cycloprop-1-enyl.yml | 44 ++++++ .../reference_sets/main/Cycloprop-2-enyl.yml | 46 +++++- input/reference_sets/main/Cyclopropane.yml | 59 +++++++ .../main/Cyclopropanecarbonitrile.yml | 68 +++++++- input/reference_sets/main/Cyclopropene.yml | 51 +++++- .../main/Cyclopropenylidene.yml | 39 +++++ input/reference_sets/main/Diazenyl.yml | 31 +++- input/reference_sets/main/Diazynium.yml | 33 +++- input/reference_sets/main/Dibromine.yml | 30 +++- input/reference_sets/main/Dibromophosgene.yml | 42 ++++- input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 40 ++++- input/reference_sets/main/Dichloromethane.yml | 39 +++++ input/reference_sets/main/Dichloromethyl.yml | 34 ++++ .../reference_sets/main/Dichloromethylene.yml | 31 +++- .../reference_sets/main/Diethyl sulfoxide.yml | 96 +++++++++++- .../main/Diethylhydroxylamine.yml | 101 +++++++++++- input/reference_sets/main/Difluorine.yml | 26 +++- .../main/Difluorodichloromethane.yml | 43 +++++- .../reference_sets/main/Difluorodioxidane.yml | 38 ++++- .../reference_sets/main/Difluoromethylene.yml | 33 +++- .../reference_sets/main/Difluorophosgene.yml | 36 ++++- .../main/Dihydro-2-(3H)-thiophenone.yml | 74 +++++++++ .../main/Dihydro-3-(2H)-thiophenone.yml | 76 ++++++++- input/reference_sets/main/Dihydrogen.yml | 24 +++ .../reference_sets/main/Dimethoxymethane.yml | 79 ++++++++++ .../main/Dimethyl disulfide.yml | 64 ++++++++ .../main/Dimethyl ester sulfurous acid.yml | 76 ++++++++- input/reference_sets/main/Dimethyl ether.yml | 59 +++++++ .../reference_sets/main/Dimethyl sulfate.yml | 81 +++++++++- .../reference_sets/main/Dimethyl sulfide.yml | 59 +++++++ .../main/Dimethyl sulfoxide.yml | 64 ++++++++ input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen dioxide.yml | 2 +- .../main/Dinitrogen pentoxide.yml | 49 ++++++ .../main/Dinitrogen tetraoxide.yml | 46 +++++- .../main/Dinitrogen trioxide.yml | 39 +++++ input/reference_sets/main/Dinitrogen.yml | 26 +++- input/reference_sets/main/Dioxidanide.yml | 29 ++++ input/reference_sets/main/Dioxidanyl.yml | 31 +++- input/reference_sets/main/Dioxirane.yml | 39 +++++ input/reference_sets/main/Dioxygen.yml | 26 +++- input/reference_sets/main/Dioxymethyl.yml | 43 +++++- .../reference_sets/main/Disulfur monoxide.yml | 29 ++++ input/reference_sets/main/Disulfur.yml | 30 +++- input/reference_sets/main/Ethane.yml | 54 +++++++ .../reference_sets/main/Ethanedithioamide.yml | 64 ++++++++ input/reference_sets/main/Ethanethiol.yml | 61 +++++++- input/reference_sets/main/Ethanol.yml | 61 +++++++- input/reference_sets/main/Ethenol.yml | 49 ++++++ input/reference_sets/main/Ethoxide.yml | 54 +++++++ .../main/Ethoxyacetonitrile.yml | 79 ++++++++++ input/reference_sets/main/Ethoxyethene.yml | 79 ++++++++++ input/reference_sets/main/Ethyl acetate.yml | 84 ++++++++++ input/reference_sets/main/Ethyl bromide.yml | 56 ++++++- .../main/Ethyl methyl sulfite.yml | 91 ++++++++++- .../main/Ethyl propyl sulfide.yml | 104 +++++++++++++ input/reference_sets/main/Ethyl.yml | 49 ++++++ input/reference_sets/main/Ethylbenzene.yml | 108 ++++++++++++- .../reference_sets/main/Ethylcyclobutane.yml | 106 ++++++++++++- input/reference_sets/main/Ethylene glycol.yml | 66 +++++++- input/reference_sets/main/Ethylene.yml | 48 +++++- input/reference_sets/main/Ethylenediamine.yml | 76 ++++++++- input/reference_sets/main/Ethylidene.yml | 44 ++++++ input/reference_sets/main/Ethylidyne.yml | 43 +++++- input/reference_sets/main/Ethynol anion.yml | 36 ++++- input/reference_sets/main/Fluoroacetylene.yml | 34 ++++ input/reference_sets/main/Fluorobenzene.yml | 78 +++++++++- .../reference_sets/main/Fluorodioxidanyl.yml | 31 +++- input/reference_sets/main/Fluoroethane.yml | 58 ++++++- input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 31 +++- input/reference_sets/main/Fluoromethylene.yml | 29 ++++ .../reference_sets/main/Fluoromethylidyne.yml | 24 +++ input/reference_sets/main/Fluorooxidanyl.yml | 24 +++ input/reference_sets/main/Formaldehyde.yml | 38 ++++- input/reference_sets/main/Formate.yml | 38 ++++- input/reference_sets/main/Formic acid.yml | 39 +++++ input/reference_sets/main/Formyl anion.yml | 31 +++- input/reference_sets/main/Formyl chloride.yml | 36 ++++- input/reference_sets/main/Formyl fluoride.yml | 36 ++++- input/reference_sets/main/Formyl.yml | 31 +++- input/reference_sets/main/Formyloxidanyl.yml | 34 ++++ input/reference_sets/main/Fulminic acid.yml | 38 ++++- input/reference_sets/main/Fulvene.yml | 76 ++++++++- input/reference_sets/main/Furan.yml | 59 +++++++ input/reference_sets/main/Glyoxal.yml | 48 +++++- input/reference_sets/main/Hydrazine.yml | 46 +++++- .../main/Hydrazinecarbothioamide.yml | 64 ++++++++ input/reference_sets/main/Hydrazino.yml | 45 +++++- input/reference_sets/main/Hydrazoic acid.yml | 36 ++++- .../reference_sets/main/Hydrogen bromide.yml | 26 +++- .../reference_sets/main/Hydrogen chloride.yml | 24 +++ .../reference_sets/main/Hydrogen cyanide.yml | 31 +++- .../reference_sets/main/Hydrogen fluoride.yml | 26 +++- .../reference_sets/main/Hydrogen peroxide.yml | 40 ++++- .../reference_sets/main/Hydrogen sulfide.yml | 29 ++++ input/reference_sets/main/Hydroxide.yml | 26 +++- input/reference_sets/main/Hydroxyformyl.yml | 34 ++++ input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 39 +++++ input/reference_sets/main/Hydroxymethyl.yml | 41 ++++- .../reference_sets/main/Hydroxymethylene.yml | 34 ++++ .../reference_sets/main/Hydroxymethylium.yml | 39 +++++ .../main/Hydroxyoxomethylium.yml | 34 ++++ input/reference_sets/main/Hypobromite.yml | 24 +++ .../reference_sets/main/Hypobromous acid.yml | 29 ++++ .../reference_sets/main/Hypochlorous acid.yml | 29 ++++ .../reference_sets/main/Hypoflorous acid.yml | 29 ++++ input/reference_sets/main/Hypofluorite.yml | 24 +++ input/reference_sets/main/Imidogen.yml | 24 +++ input/reference_sets/main/Iminomethyl.yml | 36 ++++- input/reference_sets/main/Isobutene.yml | 74 +++++++++ input/reference_sets/main/Isocyanic acid.yml | 36 ++++- input/reference_sets/main/Isoprene.yml | 79 ++++++++++ input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 51 +++++- .../main/Metadifluorobenzene.yml | 76 ++++++++- input/reference_sets/main/Methane.yml | 39 +++++ input/reference_sets/main/Methanethiol.yml | 48 +++++- input/reference_sets/main/Methanide.yml | 34 ++++ input/reference_sets/main/Methanimine.yml | 39 +++++ input/reference_sets/main/Methanol.yml | 44 ++++++ input/reference_sets/main/Methoxide.yml | 39 +++++ input/reference_sets/main/Methoxy.yml | 41 ++++- .../main/Methoxyacetonitrile.yml | 66 +++++++- input/reference_sets/main/Methyl bromide.yml | 39 +++++ input/reference_sets/main/Methyl fluoride.yml | 41 ++++- input/reference_sets/main/Methyl formate.yml | 54 +++++++ .../main/Methyl hydroperoxide.yml | 49 ++++++ input/reference_sets/main/Methyl nitrate.yml | 56 ++++++- input/reference_sets/main/Methyl nitrite.yml | 51 +++++- .../main/Methyl propyl ether.yml | 93 ++++++++++- input/reference_sets/main/Methyl.yml | 36 ++++- .../main/Methylamidogen anion.yml | 46 +++++- input/reference_sets/main/Methylamidogen.yml | 46 +++++- input/reference_sets/main/Methylamine.yml | 49 ++++++ .../main/Methylcyclopentane.yml | 104 +++++++++++++ .../main/Methylene fluoride.yml | 39 +++++ input/reference_sets/main/Methylene.yml | 29 ++++ .../reference_sets/main/Methyleneamidogen.yml | 38 ++++- input/reference_sets/main/Methylidyne.yml | 24 +++ input/reference_sets/main/Methylium.yml | 34 ++++ .../main/Methylperoxy anion.yml | 44 ++++++ input/reference_sets/main/Methylperoxy.yml | 46 +++++- input/reference_sets/main/Methylthiirane.yml | 66 +++++++- input/reference_sets/main/Nitrate.yml | 34 ++++ input/reference_sets/main/Nitric acid.yml | 39 +++++ input/reference_sets/main/Nitric oxide.yml | 26 +++- input/reference_sets/main/Nitrilomethyl.yml | 24 +++ input/reference_sets/main/Nitrite.yml | 29 ++++ input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 29 ++++ input/reference_sets/main/Nitromethane.yml | 49 ++++++ input/reference_sets/main/Nitronium.yml | 31 +++- input/reference_sets/main/Nitrooxidanyl.yml | 36 ++++- .../reference_sets/main/Nitrosyl chloride.yml | 31 +++- .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 36 ++++- input/reference_sets/main/Nitrous oxide.yml | 29 ++++ input/reference_sets/main/Nitroxyl.yml | 34 ++++ input/reference_sets/main/Nitryl chloride.yml | 34 ++++ input/reference_sets/main/Octasulfur.yml | 58 ++++++- .../main/Orthodifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Oxetane.yml | 66 +++++++- input/reference_sets/main/Oxirane.yml | 49 ++++++ input/reference_sets/main/Oxoethenyl.yml | 36 ++++- input/reference_sets/main/Oxomethylium.yml | 29 ++++ input/reference_sets/main/Oxonium.yml | 36 ++++- .../reference_sets/main/Oxygen difluoride.yml | 31 +++- input/reference_sets/main/Ozone.yml | 31 +++- .../main/Peroxyhypochlorous acid.yml | 38 ++++- .../main/Peroxynitrous acid.yml | 39 +++++ input/reference_sets/main/Phenide.yml | 71 ++++++++- input/reference_sets/main/Phenol.yml | 79 ++++++++++ input/reference_sets/main/Phenoxy.yml | 76 ++++++++- input/reference_sets/main/Phenyl.yml | 71 ++++++++- input/reference_sets/main/Phenylethene.yml | 96 +++++++++++- input/reference_sets/main/Phenylium.yml | 69 +++++++++ input/reference_sets/main/Phosgene.yml | 36 ++++- input/reference_sets/main/Piperidine.yml | 101 +++++++++++- .../reference_sets/main/Propadienylidene.yml | 39 +++++ input/reference_sets/main/Propanamide.yml | 76 ++++++++- input/reference_sets/main/Propane.yml | 71 ++++++++- input/reference_sets/main/Propene.yml | 61 +++++++- input/reference_sets/main/Propionaldehyde.yml | 64 ++++++++ input/reference_sets/main/Propyl.yml | 64 ++++++++ input/reference_sets/main/Propylene oxide.yml | 70 ++++++++- input/reference_sets/main/Propyne.yml | 51 +++++- input/reference_sets/main/Pyridine.yml | 69 +++++++++ input/reference_sets/main/Pyrrolidine.yml | 84 ++++++++++ .../main/S-Ethyl thioacetate.yml | 84 ++++++++++ .../main/S-Isopropyl thioacetate.yml | 101 +++++++++++- input/reference_sets/main/Succinic acid.yml | 86 ++++++++++- input/reference_sets/main/Succinonitrile.yml | 68 +++++++- input/reference_sets/main/Sulfanyl.yml | 26 +++- .../main/Sulfur Hexafluoride.yml | 51 +++++- input/reference_sets/main/Sulfur dioxide.yml | 31 +++- input/reference_sets/main/Sulfur monoxide.yml | 24 +++ input/reference_sets/main/Sulfur trioxide.yml | 36 ++++- input/reference_sets/main/Sulfuric acid.yml | 49 ++++++ .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 39 +++++ .../main/Tetrafluoroethylene.yml | 46 +++++- .../main/Tetrafluoromethane.yml | 41 ++++- .../main/Tetrahydro-2-methylthiophene.yml | 100 +++++++++++- .../main/Tetrahydro-2H-pyran.yml | 94 +++++++++++ .../main/Tetrahydro-2H-thiopyran.yml | 96 +++++++++++- .../main/Tetrahydro-3-methylthiophene.yml | 96 +++++++++++- input/reference_sets/main/Tetrahydrofuran.yml | 81 +++++++++- .../main/Tetrahydrothiophene.yml | 79 ++++++++++ .../main/Tetramethylthiourea.yml | 116 +++++++++++++- input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thiirane.yml | 49 ++++++ input/reference_sets/main/Thioacetamide.yml | 63 +++++++- input/reference_sets/main/Thiophene.yml | 59 +++++++ input/reference_sets/main/Thiourea.yml | 56 ++++++- input/reference_sets/main/Toluene.yml | 89 +++++++++++ input/reference_sets/main/Trichloromethyl.yml | 34 ++++ input/reference_sets/main/Trifluoromethyl.yml | 38 ++++- input/reference_sets/main/Trimethylamine.yml | 83 +++++++++- .../reference_sets/main/Trimethylthiirane.yml | 94 +++++++++++ input/reference_sets/main/Trioxidane.yml | 41 ++++- input/reference_sets/main/Trioxidanyl.yml | 38 ++++- input/reference_sets/main/Vinoxide.yml | 44 ++++++ input/reference_sets/main/Vinoxy.yml | 44 ++++++ input/reference_sets/main/Vinyl anion.yml | 41 ++++- input/reference_sets/main/Vinyl bromide.yml | 46 +++++- input/reference_sets/main/Vinyl chloride.yml | 46 +++++- input/reference_sets/main/Vinyl ether.yml | 71 ++++++++- input/reference_sets/main/Vinyl fluoride.yml | 46 +++++- input/reference_sets/main/Vinyl.yml | 39 +++++ input/reference_sets/main/Vinylidene.yml | 36 ++++- input/reference_sets/main/Water.yml | 31 +++- .../main/cis-12-Dichloroethene.yml | 44 ++++++ input/reference_sets/main/cyclohexene.yml | 96 +++++++++++- input/reference_sets/main/iso-Butane.yml | 88 ++++++++++- input/reference_sets/main/iso-Butyl.yml | 83 +++++++++- input/reference_sets/main/iso-Pentane.yml | 101 +++++++++++- input/reference_sets/main/iso-Propyl.yml | 64 ++++++++ input/reference_sets/main/n-Butane.yml | 84 ++++++++++ input/reference_sets/main/n-Butyl.yml | 79 ++++++++++ input/reference_sets/main/n-Heptane.yml | 129 ++++++++++++++++ input/reference_sets/main/n-Hexane.yml | 114 ++++++++++++++ input/reference_sets/main/n-Octane.yml | 146 +++++++++++++++++- input/reference_sets/main/n-Pentane.yml | 101 +++++++++++- .../reference_sets/main/n-Propyl benzene.yml | 119 ++++++++++++++ input/reference_sets/main/neo-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/o-Benzyne.yml | 66 +++++++- input/reference_sets/main/sec-Butyl.yml | 79 ++++++++++ input/reference_sets/main/t-Butyl.yml | 81 +++++++++- input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 406 files changed, 23485 insertions(+), 298 deletions(-) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index c8250c0a60..1046cbe1eb 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.35547833813566 + value: 48.35547833813565 class: ThermoData xyz_dict: coords: @@ -311,6 +311,40 @@ calculated_data: - N - N - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.64908506871901 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.177457 + - -0.663408 + - -0.0 + - - 0.590376 + - 0.192356 + - 0.0 + - - -0.590376 + - -0.192356 + - 0.0 + - - -1.177457 + - 0.663408 + - -0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index 2b489ce396..e1128a88ac 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -430,7 +430,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.96565294639645 + value: 33.96565294639644 class: ThermoData xyz_dict: coords: @@ -542,6 +542,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.18703909793078 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.187912 + - -0.183982 + - -0.034419 + - - -0.09722 + - 0.469536 + - 0.129286 + - - -1.255089 + - -0.261002 + - -0.105391 + - - 1.393693 + - -0.495148 + - -1.070798 + - - 1.216715 + - -1.080037 + - 0.594867 + - - 1.987637 + - 0.484928 + - 0.295608 + - - -0.118761 + - 1.408293 + - -0.244213 + - - -2.186519 + - 0.291131 + - -0.048561 + - - -1.248041 + - -1.285253 + - 0.254381 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 1dcbd8c27f..b898ee7edb 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -898,7 +898,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.286444347390876 + value: -28.28644434739087 class: ThermoData xyz_dict: coords: @@ -1001,6 +1001,115 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.880773040286268 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7609 + - -0.558007 + - -0.440224 + - - 1.56619 + - 0.605112 + - 0.287132 + - - 0.027838 + - 0.11305 + - -0.582902 + - - -1.073599 + - 1.170369 + - -0.276081 + - - -2.3311 + - 0.360293 + - 0.093104 + - - -1.758999 + - -0.897098 + - 0.763729 + - - -0.561609 + - -1.25289 + - -0.132373 + - - 2.833285 + - -0.420016 + - -1.522473 + - - 2.499971 + - -1.595608 + - -0.21766 + - - 3.731468 + - -0.336998 + - 0.008895 + - - 0.266346 + - 0.097093 + - -1.649606 + - - -1.227879 + - 1.851401 + - -1.116503 + - - -0.771049 + - 1.7862 + - 0.578451 + - - -2.882465 + - 0.078906 + - -0.812795 + - - -3.01922 + - 0.921316 + - 0.731662 + - - -2.482371 + - -1.7125 + - 0.852411 + - - -1.410686 + - -0.653348 + - 1.774585 + - - -0.91332 + - -1.800157 + - -1.015876 + - - 0.175398 + - -1.885664 + - 0.367715 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index f5bba7bc63..03e01b83a6 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.623110993742413 + value: -14.62311099374241 class: ThermoData xyz_dict: coords: @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.947822346992943 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.846596 + - -0.546531 + - 0.269161 + - - 0.953161 + - 0.433174 + - -0.489529 + - - -0.716081 + - 0.672405 + - 0.221022 + - - -1.483531 + - -0.936368 + - -0.148806 + - - 1.97624 + - -0.233089 + - 1.308536 + - - 2.835222 + - -0.602238 + - -0.201099 + - - 1.426186 + - -1.556517 + - 0.271365 + - - 0.842024 + - 0.137773 + - -1.538208 + - - 1.391302 + - 1.435809 + - -0.484703 + - - -1.472404 + - -1.136888 + - -1.223517 + - - -0.995859 + - -1.753785 + - 0.386688 + - - -2.52086 + - -0.870337 + - 0.185732 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index 9622cd854c..2040e7d793 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.62429089454349 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.792308 + - 0.680171 + - 0.001606 + - - -0.480219 + - -0.035335 + - -0.32143 + - - -0.469683 + - -1.355875 + - 0.219978 + - - 0.735464 + - 0.686657 + - 0.259761 + - - 2.065806 + - 0.02675 + - -0.110316 + - - -1.930336 + - 0.752751 + - 1.085222 + - - -2.648461 + - 0.13598 + - -0.414359 + - - -1.806017 + - 1.690394 + - -0.420828 + - - -0.362698 + - -0.083326 + - -1.418508 + - - -1.218491 + - -1.834321 + - -0.148611 + - - 0.622798 + - 0.715988 + - 1.351003 + - - 0.718885 + - 1.726259 + - -0.088956 + - - 2.218064 + - 0.026841 + - -1.195768 + - - 2.909014 + - 0.556331 + - 0.343622 + - - 2.086594 + - -1.011123 + - 0.230299 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index d94c1e2edf..8423aa7393 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.756073781896376 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.074347 + - -0.681712 + - 0.048416 + - - 1.30623 + - 0.603611 + - 0.160595 + - - 0.015647 + - 0.81638 + - -0.101983 + - - -1.018088 + - -0.172406 + - -0.564704 + - - -2.197011 + - -0.289332 + - 0.416156 + - - 2.532476 + - -0.94642 + - 1.009673 + - - 1.455161 + - -1.523242 + - -0.269696 + - - 2.89834 + - -0.582741 + - -0.669622 + - - 1.896498 + - 1.455733 + - 0.495526 + - - -0.36539 + - 1.827752 + - 0.042412 + - - -1.406337 + - 0.14868 + - -1.541846 + - - -0.57431 + - -1.159931 + - -0.723636 + - - -2.673583 + - 0.683823 + - 0.577092 + - - -2.959749 + - -0.976526 + - 0.036458 + - - -1.860704 + - -0.657478 + - 1.3905 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index 9fa37efcf5..fafafa6710 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -753,7 +753,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.18690158841537 + value: -40.18690158841535 class: ThermoData xyz_dict: coords: @@ -857,7 +857,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -34.98373777051707 + value: -34.98373777051705 class: ThermoData xyz_dict: coords: @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.299093478631164 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.096691 + - -0.574905 + - 0.167671 + - - 1.792886 + - 0.169899 + - 0.465822 + - - 0.875847 + - 0.278518 + - -0.756085 + - - -0.441177 + - 1.017429 + - -0.492962 + - - -1.61748 + - 0.18579 + - 0.639507 + - - -2.228437 + - -1.152 + - -0.433599 + - - 3.734465 + - -0.632426 + - 1.055191 + - - 3.670219 + - -0.076415 + - -0.622125 + - - 2.899782 + - -1.600019 + - -0.165991 + - - 2.022141 + - 1.179961 + - 0.83178 + - - 1.253646 + - -0.333577 + - 1.275961 + - - 1.403645 + - 0.811772 + - -1.559889 + - - 0.665643 + - -0.72381 + - -1.150966 + - - -0.245726 + - 1.985608 + - -0.019812 + - - -0.968796 + - 1.220326 + - -1.430615 + - - -2.689846 + - -0.746801 + - -1.338188 + - - -1.435129 + - -1.852254 + - -0.704447 + - - -2.987197 + - -1.689517 + - 0.138856 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index eb328c1cb9..1ac0354f6e 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -817,13 +817,102 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.020821188197846 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.377697 + - -0.191919 + - 0.084394 + - - 0.75776 + - 0.661956 + - -0.053362 + - - -0.45788 + - -0.260881 + - 0.024512 + - - -1.784225 + - 0.508797 + - -0.036126 + - - -3.007699 + - -0.409488 + - 0.031943 + - - 2.253873 + - -0.95497 + - -1.01838 + - - 0.747988 + - 1.25449 + - -0.972576 + - - 0.760662 + - 1.368531 + - 0.7829 + - - -0.417473 + - -0.984626 + - -0.800185 + - - -0.406866 + - -0.847406 + - 0.949366 + - - -1.820205 + - 1.100748 + - -0.960192 + - - -1.821385 + - 1.232027 + - 0.789183 + - - -3.015848 + - -0.989289 + - 0.961376 + - - -3.015122 + - -1.121255 + - -0.800915 + - - -3.938919 + - 0.163646 + - -0.01159 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.309288572178097 + value: -30.30928857217809 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 2b85376289..6e7b5a6299 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.290892056701036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.451551 + - -0.574683 + - -1.4e-05 + - - 0.638777 + - 0.72038 + - -4.1e-05 + - - -0.857409 + - 0.556674 + - -1.0e-06 + - - -1.534654 + - -0.587698 + - 5.4e-05 + - - 1.233054 + - -1.182075 + - -0.884185 + - - 2.523712 + - -0.357752 + - -4.6e-05 + - - 1.233094 + - -1.182013 + - 0.88421 + - - 0.919778 + - 1.331586 + - -0.870238 + - - 0.919818 + - 1.331647 + - 0.870101 + - - -1.415677 + - 1.492709 + - -2.2e-05 + - - -2.619356 + - -0.602726 + - 8.0e-05 + - - -1.042278 + - -1.554604 + - 7.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index d23f0da65f..4ea7ba1d29 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.39066528719675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.578665 + - -0.490365 + - -2.0e-06 + - - 0.540702 + - 0.646688 + - -4.7e-05 + - - -0.834799 + - 0.16174 + - -1.0e-06 + - - -1.959928 + - -0.261481 + - 3.8e-05 + - - 1.461736 + - -1.12252 + - 0.884228 + - - 1.461711 + - -1.122613 + - -0.884162 + - - 2.592699 + - -0.079968 + - -3.8e-05 + - - 0.697869 + - 1.288645 + - 0.875958 + - - 0.697843 + - 1.288551 + - -0.876125 + - - -2.957603 + - -0.624227 + - 7.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index c875231528..eecd2e9374 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -496,6 +496,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.151127607045117 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.225357 + - -0.161088 + - -0.009312 + - - -0.097119 + - 0.50822 + - 0.098375 + - - -1.171926 + - -0.341346 + - 0.007103 + - - 1.414474 + - -0.576486 + - -1.013956 + - - 1.297743 + - -0.995822 + - 0.69778 + - - 2.028668 + - 0.547381 + - 0.21208 + - - -0.239583 + - 1.518344 + - -0.284757 + - - -1.98182 + - 0.176895 + - 0.02892 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -556,7 +610,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.293703909845403 + value: -13.293703909845402 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index b9efa78513..c63370436e 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -652,7 +652,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.44266429577471 + value: 15.442664295774707 class: ThermoData xyz_dict: coords: @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.99160372490391 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.067493 + - -5.0e-06 + - 0.024761 + - - -0.621876 + - -1.8e-05 + - -0.037252 + - - 0.175953 + - -1.11752 + - -0.013855 + - - 1.490133 + - -0.710901 + - 0.015664 + - - 1.490135 + - 0.710878 + - 0.015423 + - - 0.175956 + - 1.11749 + - -0.014234 + - - -2.433341 + - 0.000187 + - 1.058504 + - - -2.45799 + - 0.885485 + - -0.482721 + - - -2.45799 + - -0.885682 + - -0.482393 + - - -0.263901 + - -2.102551 + - -0.021408 + - - 2.352308 + - -1.360016 + - 0.020991 + - - 2.352312 + - 1.359992 + - 0.02053 + - - -0.263895 + - 2.10252 + - -0.022121 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index f4060eee9a..92f432e8cc 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.1998821962695976 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.252976 + - 0.031694 + - 0.032843 + - - 0.757928 + - 0.074766 + - -0.000766 + - - -0.023657 + - 1.156519 + - 0.020771 + - - -1.491855 + - 0.822032 + - -0.081753 + - - -1.516246 + - -0.711428 + - 0.153436 + - - -0.06937 + - -1.190571 + - -0.121395 + - - 2.656044 + - -0.453335 + - -0.866032 + - - 2.686642 + - 1.033352 + - 0.099698 + - - 2.615166 + - -0.554563 + - 0.88736 + - - 0.341696 + - 2.177792 + - 0.064735 + - - -1.884581 + - 1.089794 + - -1.073698 + - - -2.108733 + - 1.36482 + - 0.644048 + - - -2.258516 + - -1.224209 + - -0.46366 + - - -1.77279 + - -0.913157 + - 1.198263 + - - 0.039132 + - -1.619485 + - -1.128847 + - - 0.254041 + - -1.973956 + - 0.575178 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 18b88938dc..5b0d0781f4 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -70,7 +70,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.044969405454786 + value: 62.04496940545478 class: ThermoData xyz_dict: coords: @@ -124,7 +124,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.02174834674432 + value: 61.0217483467443 class: ThermoData xyz_dict: coords: @@ -496,6 +496,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.1117631477021 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.27223 + - -0.0772 + - 5.6e-05 + - - -0.126395 + - 0.367003 + - 0.000186 + - - -1.347277 + - -0.102105 + - -2.8e-05 + - - 1.808779 + - 0.290241 + - 0.88247 + - - 1.343035 + - -1.177244 + - -0.000368 + - - 1.808832 + - 0.290925 + - -0.882042 + - - -1.552631 + - -1.178171 + - -0.000446 + - - -2.223242 + - 0.542407 + - 0.000193 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index 3f8c771b46..5d07ed4eb3 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.740956578675945 + value: -25.740956578675938 class: ThermoData xyz_dict: coords: @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.172471765631414 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.723336 + - -0.148795 + - -0.012642 + - - 2.37058 + - 0.566071 + - 0.040727 + - - 1.178452 + - -0.395333 + - -0.025949 + - - -0.178025 + - 0.319578 + - 0.029858 + - - -1.3545 + - -0.652993 + - -0.047314 + - - -3.008661 + - 0.133776 + - 0.084999 + - - 4.553418 + - 0.562764 + - 0.036638 + - - 3.834798 + - -0.848498 + - 0.823174 + - - 3.831782 + - -0.723055 + - -0.939536 + - - 2.301765 + - 1.28433 + - -0.786921 + - - 2.304496 + - 1.159398 + - 0.962111 + - - 1.245825 + - -1.114845 + - 0.802038 + - - 1.242591 + - -0.989281 + - -0.948413 + - - -0.247508 + - 1.038194 + - -0.797263 + - - -0.255876 + - 0.906062 + - 0.952761 + - - -1.329891 + - -1.356572 + - 0.791082 + - - -1.318648 + - -1.247323 + - -0.964686 + - - -2.914336 + - 0.89805 + - -1.019851 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 361f5663f1..8a30d33ccd 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -68.52614495048954 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.946947 + - -0.514456 + - -0.104451 + - - 1.788801 + - 0.413005 + - 0.273312 + - - 0.431399 + - -0.082734 + - -0.234757 + - - -0.730709 + - 0.844079 + - 0.136704 + - - -2.088446 + - 0.330448 + - -0.326228 + - - -2.352131 + - -0.896333 + - 0.343034 + - - 3.902752 + - -0.138321 + - 0.27405 + - - 3.035824 + - -0.613971 + - -1.192191 + - - 2.797851 + - -1.519302 + - 0.306183 + - - 1.747873 + - 0.521375 + - 1.365364 + - - 1.981362 + - 1.419588 + - -0.122416 + - - 0.470927 + - -0.192699 + - -1.328218 + - - 0.227894 + - -1.082361 + - 0.16549 + - - -0.572206 + - 1.840196 + - -0.296796 + - - -0.766013 + - 0.976289 + - 1.225778 + - - -2.078948 + - 0.189216 + - -1.419904 + - - -2.86562 + - 1.077592 + - -0.098935 + - - -3.180719 + - -1.250284 + - 0.008138 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index 8cdc401138..56550f145f 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -679,13 +679,87 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.90991111211223 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.418094 + - -0.0742 + - -0.009052 + - - 1.002467 + - 0.508347 + - 0.07136 + - - -0.072606 + - -0.568279 + - -0.07731 + - - -1.796353 + - 0.04471 + - 0.076339 + - - 3.172164 + - 0.712046 + - 0.092891 + - - 2.591798 + - -0.807426 + - 0.786172 + - - 2.589058 + - -0.577461 + - -0.967038 + - - 0.867876 + - 1.262827 + - -0.713475 + - - 0.859744 + - 1.027964 + - 1.025009 + - - 0.015006 + - -1.313409 + - 0.720092 + - - 0.03027 + - -1.102262 + - -1.026349 + - - -1.769896 + - 0.873016 + - -0.985258 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.486753627029078 + value: -24.48675362702907 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index 33af37342f..730abc59bd 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.792866903638405 + value: -59.79286690363839 class: ThermoData xyz_dict: coords: @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.28408124701959 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.538527 + - -0.521211 + - -0.127752 + - - 0.635013 + - 0.643353 + - 0.286063 + - - -0.771968 + - 0.542896 + - -0.291268 + - - -1.381951 + - -0.632287 + - 0.226516 + - - 1.674542 + - -0.547242 + - -1.215147 + - - 2.528861 + - -0.43719 + - 0.329949 + - - 1.098802 + - -1.474033 + - 0.176976 + - - 1.07031 + - 1.597484 + - -0.035315 + - - 0.554634 + - 0.684185 + - 1.379062 + - - -0.718711 + - 0.507646 + - -1.392347 + - - -1.350771 + - 1.440106 + - -0.019266 + - - -2.243833 + - -0.732046 + - -0.187112 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index 8db1a7f55d..cbee582745 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -496,6 +496,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.541791120270105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.189381 + - -0.152369 + - -0.0 + - - -0.216904 + - 0.388839 + - -1.0e-06 + - - -1.316598 + - -0.320313 + - 2.0e-06 + - - 1.74062 + - 0.197678 + - 0.880756 + - - 1.740619 + - 0.197674 + - -0.880759 + - - 1.193879 + - -1.244317 + - 2.0e-06 + - - -0.298995 + - 1.483642 + - -3.0e-06 + - - -2.382919 + - -0.149623 + - 2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index ba7c1d8aed..b3ab446f00 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.79550320513036 + value: 54.79550320513035 class: ThermoData xyz_dict: coords: @@ -403,6 +403,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.717702654929084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.116164 + - -9.6e-05 + - 0.000283 + - - 0.343701 + - 2.8e-05 + - -3.6e-05 + - - 1.586734 + - 0.000137 + - -0.000307 + - - -1.563407 + - -0.143005 + - 1.003932 + - - -1.563803 + - 0.940403 + - -0.377662 + - - -1.563716 + - -0.797799 + - -0.625123 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index 6d554998fc..276fc8dfa4 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -322,7 +322,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 124.33325547278577 + value: 124.33325547278574 class: ThermoData xyz_dict: coords: @@ -404,6 +404,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 122.41009465686277 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.12413 + - -0.031028 + - -2.0e-05 + - - -0.316803 + - 0.14498 + - -0.001486 + - - -1.557168 + - -0.068999 + - 0.00082 + - - 1.583496 + - 0.415592 + - 0.888473 + - - 1.365203 + - -1.102377 + - 0.010379 + - - 1.583184 + - 0.398185 + - -0.897212 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index f36371400c..f59cba7b9e 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -495,6 +495,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.00094192964213 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2e-05 + - 1.733838 + - -0.146885 + - - -7.0e-06 + - 0.333946 + - 0.43072 + - - 1.47912 + - -0.567652 + - -0.066434 + - - -1.479032 + - -0.5677 + - -0.066654 + - - -0.89088 + - 2.269171 + - 0.192553 + - - 0.890858 + - 2.269187 + - 0.19265 + - - 7.2e-05 + - 1.699079 + - -1.238017 + - - -8.9e-05 + - 0.323584 + - 1.517907 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 05bb31707f..ef06799da9 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -403,6 +403,50 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.9866036521360285 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -1.74404 + - 0.0 + - - -2.0e-06 + - -0.418358 + - -0.0 + - - -1.45846 + - 0.525256 + - 0.0 + - - 1.458465 + - 0.525242 + - 0.0 + - - 0.932049 + - -2.293702 + - -0.0 + - - -0.932072 + - -2.293693 + - -0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 89b191f56b..cf53265863 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -495,6 +495,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -118.89015132484491 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.368784 + - 1.0e-06 + - 0.090618 + - - 0.074637 + - 5.0e-06 + - -0.354071 + - - 0.713997 + - -1.096431 + - 0.134419 + - - 0.714059 + - 1.096308 + - 0.134637 + - - -1.410553 + - -0.000107 + - 1.182795 + - - -1.877325 + - -0.889701 + - -0.288372 + - - -1.877275 + - 0.889808 + - -0.288193 + - - 0.1936 + - 0.000111 + - -1.44592 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index badb3c606f..0c7cfb3cc5 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -91.84323646703929 + value: -91.84323646703926 class: ThermoData xyz_dict: coords: @@ -403,6 +403,50 @@ calculated_data: - F - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.5649473716279 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 1.379451 + - - -0.0 + - -0.0 + - 0.060999 + - - 1.075321 + - 0.0 + - -0.696224 + - - -1.075321 + - 0.0 + - -0.696224 + - - 0.936146 + - -0.0 + - 1.916559 + - - -0.936146 + - -0.0 + - 1.916559 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index a085d09bf3..69bf301c75 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -681,7 +681,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -94.88493486593404 + value: -94.88493486593401 class: ThermoData xyz_dict: coords: @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.5189842334547 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.543702 + - 1.803138 + - 0.016406 + - - 0.00602 + - 0.399121 + - 0.247597 + - - -1.317515 + - 0.382814 + - -0.177374 + - - -2.001832 + - -0.825188 + - 0.101059 + - - 0.72598 + - -0.571417 + - -0.49733 + - - 1.892861 + - -1.050761 + - 0.129147 + - - -0.030319 + - 2.528924 + - 0.598014 + - - 0.459013 + - 2.049515 + - -1.044867 + - - 1.59343 + - 1.869657 + - 0.314612 + - - 0.067158 + - 0.124021 + - 1.320884 + - - -3.03071 + - -0.69167 + - -0.23975 + - - -2.008976 + - -1.038883 + - 1.181286 + - - -1.550173 + - -1.673944 + - -0.423229 + - - 2.2834 + - -1.859249 + - -0.493632 + - - 2.670799 + - -0.278197 + - 0.221665 + - - 1.683813 + - -1.448158 + - 1.134946 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index f0bacb0b08..a76e9098ca 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -495,6 +495,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.46782873337134 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.002187 + - 0.003053 + - 1.766167 + - - -0.000316 + - 0.000496 + - 0.24752 + - - -0.967633 + - 1.382685 + - -0.37549 + - - 1.682435 + - 0.146241 + - -0.370088 + - - -0.713418 + - -1.530543 + - -0.370315 + - - -1.028397 + - -0.085709 + - 2.127903 + - - 0.43285 + - 0.936702 + - 2.127944 + - - 0.587668 + - -0.839979 + - 2.131149 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index 9d0c8f5830..94e7233e63 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.85050869606026 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.937511 + - -0.21203 + - -0.0002 + - - 0.693722 + - 0.174031 + - 9.3e-05 + - - -0.551652 + - 0.558132 + - 0.000386 + - - -1.742311 + - -0.367924 + - 2.0e-06 + - - 2.482928 + - -0.380093 + - -0.925196 + - - 2.48307 + - -0.38104 + - 0.92454 + - - -0.763372 + - 1.627247 + - 0.00095 + - - -1.430884 + - -1.414567 + - -0.000552 + - - -2.371299 + - -0.194826 + - 0.881279 + - - -2.371426 + - -0.193932 + - -0.881009 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index 3895d4e280..8dacb06521 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -545,7 +545,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.7664371388733375 + value: -7.766437138873336 class: ThermoData xyz_dict: coords: @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.234373014558168 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.544512 + - 0.093662 + - -0.26172 + - - 1.238408 + - 0.697988 + - 0.261162 + - - -0.031321 + - -0.03166 + - -0.215247 + - - -0.127176 + - -1.443544 + - 0.188484 + - - -1.304886 + - 0.688643 + - 0.270117 + - - -2.567951 + - 0.127988 + - -0.205807 + - - 2.668933 + - -0.943117 + - 0.068663 + - - 3.41283 + - 0.655983 + - 0.09484 + - - 2.572731 + - 0.099294 + - -1.357483 + - - 1.177232 + - 1.749927 + - -0.047748 + - - 1.248612 + - 0.704208 + - 1.360698 + - - -0.043019 + - -0.024967 + - -1.31564 + - - 0.035716 + - -1.523538 + - 1.190212 + - - 0.594455 + - -1.996712 + - -0.261938 + - - -1.257186 + - 1.745883 + - -0.015152 + - - -1.313881 + - 0.667506 + - 1.370285 + - - -2.510461 + - -0.88197 + - -0.089511 + - - -2.641087 + - 0.278317 + - -1.209182 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index e241e59467..c4ee1ad7f5 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.082238571337927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.768634 + - -0.716722 + - 0.003726 + - - -0.478267 + - 0.03763 + - -0.316554 + - - -0.535824 + - 1.388186 + - 0.246798 + - - 0.745041 + - -0.671596 + - 0.273208 + - - 1.974521 + - 0.038071 + - -0.103463 + - - -1.914775 + - -0.777222 + - 1.08687 + - - -1.747987 + - -1.73122 + - -0.408546 + - - -2.636769 + - -0.201417 + - -0.420921 + - - -0.349217 + - 0.039751 + - -1.41761 + - - -1.194347 + - 1.959465 + - -0.273628 + - - 0.383243 + - 1.809271 + - 0.137053 + - - 0.662555 + - -0.642537 + - 1.365815 + - - 0.730374 + - -1.730407 + - -0.033441 + - - 2.198923 + - -0.152001 + - -1.07607 + - - 2.759563 + - -0.302697 + - 0.441374 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index ed5453bc22..946d0bee6e 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -285,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.863986265408254 + value: -28.863986265408247 class: ThermoData xyz_dict: coords: @@ -495,6 +495,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.67306358708973 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.488154 + - -0.58012 + - 5.0e-05 + - - -2.177889 + - 0.06737 + - 5.8e-05 + - - 0.488154 + - 0.58012 + - 5.0e-05 + - - 2.177889 + - -0.06737 + - 5.8e-05 + - - -0.379999 + - -1.197473 + - 0.890986 + - - -0.380005 + - -1.197468 + - -0.890889 + - - 0.380005 + - 1.197468 + - -0.890889 + - - 0.379999 + - 1.197473 + - 0.890986 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 99635b4c93..9abd45b58e 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -283,7 +283,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.12156338045536 + value: -6.121563380455358 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index 31e2d8d793..8370087abf 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -495,6 +495,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -105.9057443160534 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.688082 + - -0.311692 + - 0.503813 + - - 1.423927 + - 0.154561 + - -0.560915 + - - -0.688082 + - 0.311692 + - 0.503813 + - - -1.423927 + - -0.154561 + - -0.560915 + - - 0.606224 + - -1.402926 + - 0.426034 + - - 1.206447 + - -0.058108 + - 1.438361 + - - -0.606224 + - 1.402926 + - 0.426034 + - - -1.206447 + - 0.058108 + - 1.438361 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -555,7 +609,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -110.08583885886317 + value: -110.08583885886316 class: ThermoData xyz_dict: coords: @@ -609,7 +663,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.22195655000559 + value: -108.22195655000556 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index fd31678cce..c07db3b4fd 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -79.79573872010981 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.974918 + - -0.117068 + - 0.000269 + - - 1.717492 + - 0.513443 + - 0.000229 + - - 0.646101 + - -0.400996 + - 0.000289 + - - -0.646118 + - 0.400976 + - 0.000238 + - - -1.717509 + - -0.513463 + - 0.000297 + - - -2.974935 + - 0.117048 + - 0.000257 + - - 3.115651 + - -0.748921 + - -0.891195 + - - 3.115652 + - -0.748806 + - 0.891814 + - - 3.735424 + - 0.667647 + - 0.000218 + - - 0.677697 + - -1.053285 + - 0.888326 + - - 0.677696 + - -1.053398 + - -0.887666 + - - -0.677714 + - 1.053264 + - -0.8878 + - - -0.677713 + - 1.053379 + - 0.888192 + - - -3.735441 + - -0.667667 + - 0.000307 + - - -3.115668 + - 0.748901 + - 0.89172 + - - -3.115668 + - 0.748786 + - -0.891288 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index a3198f113a..879e5f6295 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.685788884051156 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.799399 + - -0.432641 + - 0.096127 + - - 0.675532 + - 0.942969 + - -0.356994 + - - -0.675493 + - 0.942886 + - 0.356875 + - - -1.799234 + - -0.432801 + - -0.096326 + - - 1.14368 + - -1.398635 + - -0.573979 + - - 1.229203 + - 1.845775 + - -0.078002 + - - 0.546314 + - 0.952772 + - -1.441005 + - - -0.546277 + - 0.952637 + - 1.440887 + - - -1.229247 + - 1.845657 + - 0.077936 + - - -1.14343 + - -1.398774 + - 0.573728 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index aada97bdfe..fd04ed5b46 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.891708729685625 + value: 54.89170872968561 class: ThermoData xyz_dict: coords: @@ -403,13 +403,57 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.35329928268168 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.227548 + - 0.01648 + - 1.0e-06 + - - 0.11632 + - 0.003647 + - 1.0e-06 + - - 1.386776 + - -0.152879 + - -2.0e-06 + - - -1.810805 + - 0.024948 + - -0.921647 + - - -1.810806 + - 0.024942 + - 0.921648 + - - 2.025856 + - 0.742256 + - -1.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.571463540477986 + value: 58.57146354047797 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 8a953c8bcb..1f53d00b4a 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.77000161388636 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.343802 + - -2.1e-05 + - 5.0e-06 + - - 1.705585 + - -1.2e-05 + - 2.0e-06 + - - 0.73225 + - 1.460716 + - 1.0e-06 + - - -0.850913 + - 0.701722 + - -1.0e-06 + - - -2.055905 + - 1.405313 + - -3.0e-06 + - - -3.252848 + - 0.698396 + - -5.0e-06 + - - -3.252856 + - -0.698363 + - -5.0e-06 + - - -2.055921 + - -1.405293 + - -4.0e-06 + - - -0.850921 + - -0.701716 + - -2.0e-06 + - - 0.732233 + - -1.460728 + - 0.0 + - - -2.054526 + - 2.48956 + - -2.0e-06 + - - -4.192141 + - 1.239906 + - -6.0e-06 + - - -4.192155 + - -1.239862 + - -7.0e-06 + - - -2.054554 + - -2.48954 + - -4.0e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index a83458c505..74ce7086f8 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -209,7 +209,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.33821131492042 + value: 28.338211314920414 class: ThermoData xyz_dict: coords: @@ -587,13 +587,77 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.17383445464715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.844103 + - -0.114013 + - 0.0 + - - 0.609259 + - 0.396844 + - -0.0 + - - -0.60926 + - -0.396856 + - -0.0 + - - -1.844104 + - 0.114001 + - 0.0 + - - 2.725512 + - 0.51697 + - 0.0 + - - 2.013758 + - -1.186901 + - 0.0 + - - 0.47611 + - 1.477829 + - -0.0 + - - -0.476111 + - -1.477841 + - -0.0 + - - -2.725514 + - -0.516982 + - 0.0 + - - -2.013759 + - 1.186888 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.220161687939964 + value: 22.22016168793996 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index baa17671f4..ccead8f7d9 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.7599430659428466 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.333756 + - 4.8e-05 + - -2.2e-05 + - - 0.698878 + - 1.4e-05 + - -5.0e-06 + - - -0.266774 + - 1.470246 + - 0.057877 + - - -1.886141 + - 0.698645 + - -0.305688 + - - -1.886106 + - -0.698722 + - 0.305733 + - - -0.266715 + - -1.470257 + - -0.057867 + - - -2.666353 + - 1.328401 + - 0.129049 + - - -2.019786 + - 0.66064 + - -1.389527 + - - -2.666301 + - -1.32851 + - -0.128988 + - - -2.01973 + - -0.660723 + - 1.389575 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index 45696d11b6..12792ea784 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -573,7 +573,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.340472932976926 + value: -30.340472932976922 class: ThermoData xyz_dict: coords: @@ -652,7 +652,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.986608632328313 + value: -23.986608632328306 class: ThermoData xyz_dict: coords: @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.841871876273803 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.06356 + - -0.603878 + - 0.239263 + - - -1.028961 + - 0.504566 + - -0.800692 + - - -0.003112 + - 1.348571 + - -0.04253 + - - 1.026334 + - 0.566048 + - 0.776067 + - - 2.13916 + - -0.523942 + - -0.202499 + - - -2.654301 + - 0.360195 + - 0.971345 + - - -0.526833 + - -0.173691 + - -1.496163 + - - -1.687855 + - 1.143767 + - -1.392009 + - - -0.529092 + - 2.031815 + - 0.638273 + - - 0.520211 + - 1.975088 + - -0.77567 + - - 0.543812 + - -0.040915 + - 1.54366 + - - 1.702079 + - 1.261227 + - 1.28033 + - - 1.294609 + - -1.564146 + - -0.327067 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index c9c0335ba4..f3c143c9fd 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.124654333398304 + value: 58.12465433339829 class: ThermoData xyz_dict: coords: @@ -541,6 +541,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.79466832765179 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.230597 + - 0.606595 + - 0.0 + - - 0.084643 + - 1.288672 + - 0.0 + - - -1.140671 + - 0.762324 + - -0.0 + - - -1.158392 + - -0.57114 + - 0.0 + - - -0.089904 + - -1.369122 + - -0.0 + - - 1.073764 + - -0.717733 + - 0.0 + - - 0.155929 + - 2.374207 + - -0.0 + - - -2.134136 + - -1.052171 + - 0.0 + - - 1.978224 + - -1.322232 + - -0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index 2dcdbb4f18..47a1ba32e8 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -389,7 +389,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -97.12025196045663 + value: -97.12025196045661 class: ThermoData xyz_dict: coords: @@ -537,7 +537,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -119.37799860398692 + value: -119.3779986039869 class: ThermoData xyz_dict: coords: @@ -605,13 +605,87 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -112.5214359500868 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.249473 + - -1.320334 + - 0.258628 + - - -1.007473 + - -0.866416 + - -0.182418 + - - -1.267941 + - 0.444235 + - 0.258921 + - - -0.246529 + - 1.305687 + - -0.182754 + - - 1.018911 + - 0.876093 + - 0.258281 + - - 1.254154 + - -0.439386 + - -0.182958 + - - -1.765794 + - -1.518616 + - 0.252121 + - - -1.050744 + - -0.903429 + - -1.28805 + - - -0.257356 + - 1.361316 + - -1.2884 + - - -0.432031 + - 2.288648 + - 0.251548 + - - 1.30751 + - -0.458263 + - -1.288616 + - - 2.198278 + - -0.770047 + - 0.251244 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -117.21302920448963 + value: -117.2130292044896 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index 4b8109984f..4b229388db 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -863,13 +863,107 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.395344218717394 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.709599 + - 0.32213 + - 0.292871 + - - -1.325537 + - 0.160797 + - -0.908743 + - - -0.370413 + - -1.012782 + - -0.668033 + - - 0.370098 + - -1.007943 + - 0.675 + - - 1.325206 + - 0.167348 + - 0.90725 + - - 2.709335 + - 0.319946 + - -0.29543 + - - -3.294637 + - -0.860885 + - 0.023928 + - - -1.748257 + - 0.105804 + - -1.914363 + - - -0.805216 + - 1.120542 + - -0.840095 + - - 0.361804 + - -1.013427 + - -1.484953 + - - -0.933629 + - -1.949797 + - -0.753338 + - - 0.933327 + - -1.944311 + - 0.767052 + - - -0.362125 + - -1.002713 + - 1.491897 + - - 0.804895 + - 1.126574 + - 0.831612 + - - 1.747875 + - 0.119651 + - 1.913265 + - - 3.294457 + - -0.861007 + - -0.017756 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.967661070104988 + value: -28.96766107010498 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index 72bed0c391..45cdca05af 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.21653224214681 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.720421 + - 2.0e-06 + - -0.0 + - - 1.368396 + - 1.0e-06 + - -0.0 + - - 0.696419 + - 1.213519 + - -0.0 + - - -0.696421 + - 1.213518 + - 0.0 + - - -1.368396 + - -1.0e-06 + - 0.0 + - - -2.720421 + - -2.0e-06 + - 0.0 + - - -0.696419 + - -1.213519 + - 0.0 + - - 0.696421 + - -1.213518 + - 0.0 + - - 1.260075 + - 2.137694 + - -0.0 + - - -1.260078 + - 2.137692 + - 0.0 + - - -1.260075 + - -2.137694 + - 0.0 + - - 1.260078 + - -2.137692 + - -0.0 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 2315660d7a..47677afe11 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -609,7 +609,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -81.5202258720471 + value: -81.52022587204708 class: ThermoData xyz_dict: coords: @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -76.11051017048082 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000523 + - -1.382042 + - -0.285647 + - - -1.168623 + - -0.737382 + - 0.196525 + - - -1.169186 + - 0.736492 + - -0.196511 + - - -0.000526 + - 1.382042 + - 0.285647 + - - 1.168619 + - 0.737382 + - -0.196525 + - - 1.169183 + - -0.736492 + - 0.196511 + - - -1.225549 + - -0.823667 + - 1.294354 + - - -2.023805 + - -1.261372 + - -0.241345 + - - -1.226191 + - 0.822734 + - -1.29434 + - - -2.024762 + - 1.259832 + - 0.241369 + - - 1.225546 + - 0.823667 + - -1.294354 + - - 2.023802 + - 1.261372 + - 0.241344 + - - 1.226188 + - -0.822734 + - 1.294339 + - - 2.024758 + - -1.259832 + - -0.241369 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index 5ff786389d..26449848cf 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.569101071323686 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.875639 + - -0.590965 + - -0.014145 + - - 1.931018 + - 0.334749 + - 0.118558 + - - 0.572747 + - 0.289185 + - -0.519473 + - - -0.572746 + - 0.289104 + - 0.519523 + - - -1.931016 + - 0.334778 + - -0.118501 + - - -2.875643 + - -0.590951 + - 0.014054 + - - 2.724912 + - -1.47503 + - -0.627853 + - - 3.838201 + - -0.503072 + - 0.478626 + - - 2.12541 + - 1.204669 + - 0.746831 + - - 0.445633 + - 1.163005 + - -1.175011 + - - 0.486011 + - -0.596825 + - -1.158263 + - - -0.486014 + - -0.597011 + - 1.158169 + - - -0.445627 + - 1.162816 + - 1.175203 + - - -2.125403 + - 1.2048 + - -0.746632 + - - -3.838204 + - -0.502974 + - -0.478702 + - - -2.724921 + - -1.475116 + - 0.62762 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index f5ba1a901c..fe7e0da35b 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -495,6 +495,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.04078535415777 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.44122 + - -1.106423 + - -0.0 + - - -1.117707 + - 0.030411 + - -0.0 + - - -0.357692 + - 1.162056 + - -0.0 + - - 0.871064 + - 0.682815 + - -0.0 + - - 0.838949 + - -0.664678 + - -0.0 + - - -2.197116 + - 0.046042 + - 0.0 + - - 1.786725 + - 1.254619 + - 0.0 + - - 1.59747 + - -1.326595 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index 1dafb8810f..425f9638df 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -488,7 +488,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.231088507635132 + value: 24.23108850763513 class: ThermoData xyz_dict: coords: @@ -541,6 +541,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.22404416561033 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.998316 + - 0.51759 + - -0.0 + - - -0.104664 + - 1.229092 + - -0.0 + - - -1.129351 + - 0.309753 + - -0.0 + - - -0.634468 + - -0.967081 + - 0.0 + - - 0.735403 + - -0.820461 + - 0.0 + - - 2.005782 + - 0.906145 + - 0.0 + - - -2.162778 + - 0.621033 + - 0.0 + - - -1.104261 + - -1.936308 + - -0.0 + - - 1.412901 + - -1.56398 + - -0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index 1c695dab4f..dcc106408e 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -541,6 +541,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.09825608026581 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.005042 + - 0.409675 + - -0.0 + - - -0.08103 + - 1.205246 + - -0.0 + - - -1.104149 + - 0.354888 + - -0.0 + - - -0.674487 + - -0.989784 + - 0.0 + - - 0.702051 + - -0.911022 + - 0.0 + - - 1.917222 + - 0.833033 + - 0.0 + - - -2.11443 + - 0.73697 + - 0.0 + - - -1.275828 + - -1.883986 + - -0.0 + - - 1.469047 + - -1.669142 + - -0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index b88dc20a70..64e219fd81 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.239869187881034 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.95981 + - -1.511179 + - 0.281927 + - - -0.722114 + - -0.139718 + - -0.352341 + - - -1.915905 + - 0.796868 + - -0.146808 + - - 0.766616 + - 0.712802 + - 0.322534 + - - 2.103552 + - -0.355808 + - -0.295409 + - - -0.11087 + - -2.184113 + - 0.133839 + - - -1.132586 + - -1.4149 + - 1.358278 + - - -1.840366 + - -1.987279 + - -0.166435 + - - -0.54588 + - -0.260468 + - -1.427693 + - - -2.087364 + - 0.983966 + - 0.918693 + - - -1.759058 + - 1.759259 + - -0.64091 + - - -2.824204 + - 0.342345 + - -0.556484 + - - 3.041558 + - 0.12994 + - -0.018478 + - - 2.077976 + - -1.348873 + - 0.158576 + - - 2.063101 + - -0.444181 + - -1.384393 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index 78cb3f5b9a..89aa0a1a02 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.741245164514226 + value: -56.74124516451421 class: ThermoData xyz_dict: coords: @@ -305,6 +305,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.12896547018236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.079948 + - -0.129185 + - 0.007271 + - - -0.51462 + - 1.00627 + - -0.288306 + - - -1.74288 + - 0.379274 + - 0.351594 + - - -2.100603 + - -0.854457 + - -0.222838 + - - -0.616192 + - 1.080381 + - -1.370115 + - - -0.272448 + - 1.976935 + - 0.143878 + - - -2.587933 + - 1.057656 + - 0.175918 + - - -1.596672 + - 0.306066 + - 1.439464 + - - -1.374444 + - -1.468687 + - -0.061022 + isotopes: + - 79 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Br + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index 2eda9f0cdc..86fc98b115 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.246626764494188 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.229723 + - 1.556725 + - 0.015575 + - - 0.243559 + - 0.433764 + - 0.342433 + - - 0.981393 + - -1.228192 + - 0.000384 + - - -1.117212 + - 0.639515 + - -0.340015 + - - -2.221172 + - -0.312114 + - 0.122327 + - - 2.18457 + - 1.408404 + - 0.524772 + - - 1.424431 + - 1.60363 + - -1.06167 + - - 0.818091 + - 2.525927 + - 0.321283 + - - 0.091968 + - 0.395506 + - 1.428188 + - - 1.208515 + - -1.02743 + - -1.312923 + - - -0.983683 + - 0.562342 + - -1.426978 + - - -1.426819 + - 1.675886 + - -0.145727 + - - -2.397634 + - -0.215993 + - 1.199731 + - - -1.957139 + - -1.353045 + - -0.081572 + - - -3.163165 + - -0.091396 + - -0.388864 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 23a3f16829..50ea4ed3e6 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -465,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.93290569923511 + value: 28.932905699235103 class: ThermoData xyz_dict: coords: @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.47100423378423 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.058033 + - -0.000415 + - -0.000261 + - - 0.601839 + - -0.000128 + - -0.000219 + - - -0.601747 + - 0.000116 + - -0.000192 + - - -2.057941 + - 0.000418 + - -0.00017 + - - 2.458081 + - 0.869183 + - -0.533772 + - - 2.457736 + - -0.897353 + - -0.486687 + - - 2.457963 + - 0.026695 + - 1.019637 + - - -2.45766 + - 0.870148 + - -0.533712 + - - -2.457814 + - 0.027747 + - 1.019744 + - - -2.458028 + - -0.896386 + - -0.486528 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 70a42b9481..837d07a9b5 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 114.66128713327791 + value: 114.66128713327788 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 51acbd48ef..254a9a9c2e 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.45265230103885 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.348541 + - 1.452106 + - -0.007982 + - - 0.27459 + - 0.437747 + - 0.357032 + - - 0.884726 + - -1.241989 + - -0.069103 + - - -1.064828 + - 0.6976 + - -0.328077 + - - -2.204752 + - -0.217837 + - 0.11993 + - - 1.519839 + - 1.466462 + - -1.08815 + - - 2.294151 + - 1.223789 + - 0.488281 + - - 1.02668 + - 2.452604 + - 0.303421 + - - 0.141202 + - 0.395573 + - 1.441052 + - - -0.924405 + - 0.631068 + - -1.413236 + - - -1.327271 + - 1.742594 + - -0.111775 + - - -2.371247 + - -0.142117 + - 1.200241 + - - -3.138177 + - 0.055564 + - -0.380771 + - - -1.986964 + - -1.262893 + - -0.113917 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 8648c6919e..4df0fcaabb 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -541,6 +541,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.24966420497861 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.423923 + - -0.288373 + - -0.05863 + - - 0.097189 + - 0.906116 + - 0.286818 + - - -1.210337 + - 0.440749 + - -0.336027 + - - -1.684932 + - -0.764151 + - 0.216187 + - - 0.425048 + - 1.862783 + - -0.122199 + - - 0.020103 + - 0.965023 + - 1.372699 + - - -1.971532 + - 1.201725 + - -0.123846 + - - -1.094016 + - 0.379999 + - -1.428517 + - - -1.018154 + - -1.439507 + - 0.044652 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index 8bfe5dbb83..287e8d78ad 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -496,6 +496,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.0264493989672605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.230554 + - -0.276611 + - 0.015981 + - - -0.013094 + - 0.53553 + - -0.028845 + - - -1.196249 + - -0.254825 + - -0.047113 + - - 1.279183 + - -1.205579 + - -0.541947 + - - 2.139339 + - 0.111493 + - 0.461066 + - - -0.062676 + - 1.135457 + - -0.952709 + - - -0.023991 + - 1.260525 + - 0.802717 + - - -1.143646 + - -0.856391 + - 0.703035 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index 16cf9c0b20..b4e609b03b 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.46108811071353 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.64318 + - -1.464632 + - -0.123668 + - - -0.417827 + - -0.011851 + - 0.307841 + - - 0.69476 + - 0.576519 + - -0.356648 + - - 1.953444 + - 0.140968 + - 0.095559 + - - -1.620457 + - 0.871048 + - -0.007328 + - - -0.817807 + - -1.514749 + - -1.203376 + - - 0.215108 + - -2.099135 + - 0.114938 + - - -1.515603 + - -1.883746 + - 0.38782 + - - -0.231433 + - 0.009999 + - 1.396095 + - - 2.066158 + - 0.279224 + - 1.183141 + - - 2.706408 + - 0.748606 + - -0.413468 + - - 2.150367 + - -0.916353 + - -0.135937 + - - -2.515938 + - 0.504134 + - 0.50297 + - - -1.813613 + - 0.876185 + - -1.084889 + - - -1.431704 + - 1.899759 + - 0.310375 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index 3cb0e454e1..3591adc165 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.873212230487137 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.03051 + - -1.341108 + - 0.091427 + - - 1.443284 + - -0.072807 + - -0.536404 + - - 0.549843 + - 0.760369 + - 0.399116 + - - 0.134555 + - 2.078779 + - -0.264524 + - - -0.664506 + - -0.011538 + - 0.948559 + - - -1.898429 + - -0.607172 + - -0.283088 + - - 1.255852 + - -2.067937 + - 0.358393 + - - 2.592717 + - -1.109829 + - 1.003379 + - - 2.715657 + - -1.838776 + - -0.601786 + - - 0.874499 + - -0.33171 + - -1.438411 + - - 2.264919 + - 0.569451 + - -0.876395 + - - 1.150084 + - 1.006121 + - 1.289689 + - - -0.446834 + - 2.704081 + - 0.421701 + - - -0.479923 + - 1.894888 + - -1.151114 + - - 1.014416 + - 2.651372 + - -0.574722 + - - -1.250803 + - 0.641942 + - 1.601324 + - - -0.354052 + - -0.865846 + - 1.553018 + - - -1.169445 + - -1.618378 + - -0.789616 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 0637c45df1..59886e728e 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.652129476578818 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.728418 + - -0.789961 + - 0.003666 + - - -0.459855 + - 0.003473 + - -0.334705 + - - -0.58966 + - 1.465338 + - 0.109903 + - - 0.779601 + - -0.681763 + - 0.280123 + - - 2.092436 + - -0.128244 + - -0.055436 + - - -1.655539 + - -1.82704 + - -0.341189 + - - -2.614354 + - -0.343897 + - -0.459831 + - - -1.898611 + - -0.812105 + - 1.086975 + - - -0.330018 + - -0.0099 + - -1.427904 + - - -1.452232 + - 1.948185 + - -0.360697 + - - -0.724469 + - 1.532496 + - 1.196701 + - - 0.297179 + - 2.050661 + - -0.154235 + - - 0.77976 + - -1.738001 + - -0.018175 + - - 0.684576 + - -0.674552 + - 1.374771 + - - 2.165582 + - 0.82976 + - 0.272866 + - - 2.203553 + - -0.089354 + - -1.065246 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index 68171dd4c3..9a3d9ea483 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.045860224560105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.007298 + - -1.468826 + - -0.105493 + - - -0.878635 + - -0.004427 + - 0.328023 + - - -2.169347 + - 0.772371 + - 0.023839 + - - 0.309788 + - 0.703326 + - -0.341037 + - - 1.983031 + - 0.104484 + - 0.125723 + - - -1.86898 + - -1.941884 + - 0.37591 + - - -1.150751 + - -1.545955 + - -1.190518 + - - -0.120054 + - -2.04913 + - 0.162964 + - - -0.707512 + - 0.019763 + - 1.411745 + - - -3.028894 + - 0.310095 + - 0.519525 + - - -2.103445 + - 1.81078 + - 0.36531 + - - -2.376908 + - 0.786954 + - -1.052808 + - - 0.32834 + - 1.758161 + - -0.050571 + - - 0.219103 + - 0.674368 + - -1.431488 + - - 1.946282 + - -1.06964 + - -0.529892 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index 2946ff079f..3cab5d064e 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.35842453020064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.705972 + - 0.805107 + - 0.00975 + - - -0.450062 + - -0.00376 + - -0.334666 + - - -0.566608 + - -1.459607 + - 0.132587 + - - 0.792757 + - 0.667063 + - 0.250259 + - - 1.942275 + - -0.035995 + - -0.200447 + - - -1.638777 + - 1.834227 + - -0.359443 + - - -2.597425 + - 0.349065 + - -0.432001 + - - -1.862236 + - 0.848471 + - 1.094495 + - - -0.321802 + - -0.002122 + - -1.4257 + - - 0.346206 + - -2.013645 + - -0.09694 + - - -0.729092 + - -1.508027 + - 1.216684 + - - -1.409977 + - -1.962377 + - -0.351837 + - - 0.728309 + - 0.658946 + - 1.351914 + - - 0.826563 + - 1.721783 + - -0.067924 + - - 2.716158 + - 0.351785 + - 0.217345 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 0ea7a55ce5..d570d62fe1 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -753,7 +753,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.122043111440483 + value: -28.122043111440476 class: ThermoData xyz_dict: coords: @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.753925961663366 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.46766 + - -1.531666 + - -0.19642 + - - -0.432442 + - -0.010292 + - 0.026735 + - - -0.493486 + - 0.22568 + - 1.479186 + - - -1.658269 + - 0.640442 + - -0.623203 + - - 0.852735 + - 0.589551 + - -0.599535 + - - 2.058345 + - 0.062972 + - 0.052521 + - - -1.392125 + - -1.948881 + - 0.210865 + - - 0.366012 + - -2.022585 + - 0.316318 + - - -0.410656 + - -1.77964 + - -1.262317 + - - 0.427868 + - 0.007563 + - 1.856369 + - - -0.624326 + - 1.221366 + - 1.647107 + - - -1.644079 + - 1.728942 + - -0.488807 + - - -2.576039 + - 0.256814 + - -0.168717 + - - -1.692746 + - 0.438138 + - -1.698485 + - - 0.839002 + - 0.432191 + - -1.691854 + - - 0.835062 + - 1.674007 + - -0.435665 + - - 2.292295 + - -0.849793 + - -0.324284 + - - 2.853047 + - 0.661152 + - -0.145419 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index 2f805a2fa4..f30a212ea8 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -753,7 +753,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.39634409884074 + value: -45.39634409884073 class: ThermoData xyz_dict: coords: @@ -955,13 +955,117 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.289341794448184 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.807679 + - 0.928953 + - 1.269079 + - - 0.675038 + - 0.085867 + - -0.005933 + - - -0.929221 + - -0.858148 + - -0.013508 + - - -2.200178 + - 0.444257 + - 0.012917 + - - 1.753505 + - -1.00875 + - -0.027411 + - - 0.796719 + - 0.967713 + - -1.255571 + - - 1.784473 + - 1.428099 + - 1.287857 + - - 0.043348 + - 1.709813 + - 1.321797 + - - 0.723226 + - 0.30644 + - 2.163728 + - - -3.158904 + - -0.079166 + - 0.008507 + - - -2.150612 + - 1.082696 + - -0.87178 + - - -2.143065 + - 1.053803 + - 0.917326 + - - 2.747794 + - -0.548267 + - -0.02465 + - - 1.677981 + - -1.658362 + - 0.849668 + - - 1.670309 + - -1.631113 + - -0.92336 + - - 0.032141 + - 1.749803 + - -1.277573 + - - 1.773431 + - 1.467222 + - -1.267577 + - - 0.704249 + - 0.372972 + - -2.168135 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.438758682908922 + value: -27.43875868290892 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index c083903e69..db2db31db7 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.479303483098565 + value: -28.47930348309856 class: ThermoData xyz_dict: coords: @@ -441,7 +441,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.92548814990092 + value: -21.925488149900918 class: ThermoData xyz_dict: coords: @@ -753,7 +753,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.66909961594945 + value: -47.669099615949435 class: ThermoData xyz_dict: coords: @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.16041023025084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.131939 + - -0.855705 + - -1.464331 + - - -0.243771 + - -0.394864 + - -0.002773 + - - -0.954652 + - 1.32858 + - -0.084137 + - - -1.215341 + - -1.307118 + - 0.758359 + - - 1.127345 + - -0.398805 + - 0.709679 + - - 2.253195 + - 0.402335 + - 0.052515 + - - 0.481538 + - -0.178218 + - -2.063399 + - - 0.32649 + - -1.850346 + - -1.502153 + - - -1.119436 + - -0.92006 + - -1.929958 + - - -1.082764 + - 1.513385 + - 1.243902 + - - -0.84271 + - -2.339162 + - 0.755185 + - - -2.207326 + - -1.297435 + - 0.300064 + - - -1.319604 + - -0.994849 + - 1.802391 + - - 1.438259 + - -1.449797 + - 0.798996 + - - 0.979308 + - -0.042308 + - 1.736604 + - - 1.968519 + - 1.449627 + - -0.079413 + - - 2.522651 + - -0.001784 + - -0.927984 + - - 3.151813 + - 0.369903 + - 0.676322 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -1065,7 +1169,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.78502190885249 + value: -30.78502190885248 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index 24da0881a2..e42202e50f 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -775,7 +775,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.77865633415574 + value: -30.778656334155738 class: ThermoData xyz_dict: coords: @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.361375180423025 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.260536 + - -0.808363 + - 0.336385 + - - 3.9e-05 + - -0.006166 + - -0.018151 + - - 0.001202 + - 0.185093 + - -1.482714 + - - 0.003846 + - 1.331051 + - 0.750014 + - - 1.255376 + - -0.816094 + - 0.337379 + - - -1.278675 + - -1.75338 + - -0.213284 + - - -2.166428 + - -0.248424 + - 0.075759 + - - -1.301053 + - -1.024392 + - 1.408594 + - - -0.807776 + - 0.741576 + - -1.750317 + - - 0.813792 + - 0.736595 + - -1.749685 + - - -0.880165 + - 1.927144 + - 0.496053 + - - 0.891714 + - 1.921686 + - 0.496751 + - - 0.002949 + - 1.178531 + - 1.835454 + - - 1.268152 + - -1.76119 + - -0.212304 + - - 2.164896 + - -0.261718 + - 0.077499 + - - 1.293703 + - -1.032396 + - 1.409613 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -1151,7 +1245,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.589212984232006 + value: -27.589212984232 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index eb1fa35f0c..efa780d076 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.497245958092503 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.839692 + - 0.726864 + - 1.261029 + - - 0.34729 + - 0.005608 + - 0.000115 + - - -1.515041 + - -0.076582 + - 0.000218 + - - 0.839745 + - 0.722571 + - -1.263224 + - - 0.813872 + - -1.457807 + - 0.002611 + - - 0.49421 + - 1.765046 + - 1.286165 + - - 0.483687 + - 0.228709 + - 2.166264 + - - 1.936717 + - 0.739555 + - 1.281902 + - - -1.737498 + - 1.251757 + - -0.002079 + - - 0.483792 + - 0.221331 + - -2.166775 + - - 0.49425 + - 1.760657 + - -1.291913 + - - 1.93677 + - 0.735209 + - -1.284086 + - - 0.457604 + - -1.988412 + - 0.890504 + - - 1.908776 + - -1.494342 + - 0.00271 + - - 0.457666 + - -1.991412 + - -0.883508 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -1001,7 +1090,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.380962013501836 + value: -26.380962013501833 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index 2b7953174e..2bb82dcd90 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -587,13 +587,77 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.94644593796924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.002114 + - 0.037499 + - 0.000138 + - - 0.552634 + - 0.017393 + - -5.4e-05 + - - -0.192955 + - 1.114842 + - 0.001082 + - - -1.414896 + - 0.595458 + - 0.000362 + - - -1.40986 + - -0.755779 + - -0.001142 + - - -0.148369 + - -1.110371 + - -0.00139 + - - 2.363936 + - 0.552987 + - 0.892012 + - - 2.364143 + - 0.554987 + - -0.890493 + - - 2.340484 + - -0.997685 + - -0.000985 + - - -2.311572 + - 1.193436 + - 0.000924 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 64.4436891798041 + value: 64.44368917980407 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index 476c619bb0..e3c0e0b28e 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.0102289063098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3747 + - -1.170682 + - 0.364173 + - - 0.610421 + - 0.159901 + - 0.445541 + - - 1.33352 + - 1.268449 + - -0.335087 + - - -0.791246 + - -0.032627 + - -0.143141 + - - -1.82844 + - 0.194475 + - 0.714428 + - - -0.966541 + - -0.366393 + - -1.300119 + - - 0.89142 + - -1.949067 + - 0.963336 + - - 1.408104 + - -1.514565 + - -0.673078 + - - 2.399855 + - -1.048937 + - 0.727309 + - - 0.52851 + - 0.460282 + - 1.498168 + - - 0.821015 + - 2.23058 + - -0.234678 + - - 1.365194 + - 1.011681 + - -1.39731 + - - 2.358771 + - 1.389391 + - 0.028045 + - - -1.689586 + - 0.469672 + - 1.669917 + - - -2.768264 + - 0.079654 + - 0.371211 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index 6606f7f1b1..e41afc3df1 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.260265725746083 + value: -5.260265725746082 class: ThermoData xyz_dict: coords: @@ -605,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.655122753928124 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.274315 + - 0.10578 + - -4.3e-05 + - - 0.780381 + - 0.219283 + - -3.4e-05 + - - -0.237068 + - -1.193064 + - -0.000193 + - - -1.680325 + - -0.239965 + - -9.4e-05 + - - -1.390766 + - 1.092195 + - 5.3e-05 + - - 0.012267 + - 1.350381 + - 8.7e-05 + - - 2.720298 + - 1.104193 + - 8.0e-05 + - - 2.646526 + - -0.426715 + - -0.882293 + - - 2.64652 + - -0.426929 + - 0.882081 + - - -2.64594 + - -0.72198 + - -0.00015 + - - -2.145827 + - 1.86829 + - 0.000135 + - - 0.441592 + - 2.345392 + - 0.000197 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index 8e865465f0..309cce19f4 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -537,7 +537,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.090314540408695 + value: -31.090314540408688 class: ThermoData xyz_dict: coords: @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.013314610548992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.090037 + - 1.2719 + - -0.111961 + - - 0.403789 + - -1.9e-05 + - 0.389033 + - - 1.089983 + - -1.27199 + - -0.111903 + - - -1.406891 + - 1.0e-05 + - 0.017302 + - - 0.603228 + - 2.168016 + - 0.279276 + - - 1.065182 + - 1.322805 + - -1.206057 + - - 2.141887 + - 1.283218 + - 0.197922 + - - 0.408149 + - 5.0e-06 + - 1.485017 + - - 0.603137 + - -2.168068 + - 0.279375 + - - 1.065127 + - -1.322944 + - -1.205997 + - - 2.141834 + - -1.283339 + - 0.197981 + - - -1.291438 + - -2.3e-05 + - -1.325471 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index 89d11184e9..ea63353525 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.32525744621878 + value: -56.325257446218764 class: ThermoData xyz_dict: coords: @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.51504936564641 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.188096 + - -0.793097 + - 0.103564 + - - 0.002064 + - 0.045987 + - -0.364324 + - - -0.060437 + - 1.369983 + - 0.162245 + - - 1.336745 + - -0.533204 + - 0.089155 + - - -1.204429 + - -0.853406 + - 1.19665 + - - -2.135089 + - -0.35089 + - -0.228209 + - - -1.138705 + - -1.80934 + - -0.301342 + - - -0.006492 + - 0.083887 + - -1.467153 + - - -0.910917 + - 1.746608 + - -0.084694 + - - 1.485445 + - -1.535459 + - -0.323306 + - - 1.370694 + - -0.596422 + - 1.181637 + - - 2.159794 + - 0.106029 + - -0.24125 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index cd3167588d..25fbade493 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -404,6 +404,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 81.4601130264174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.249589 + - -4.0e-06 + - -3.9e-05 + - - -0.114595 + - 3.1e-05 + - -9.1e-05 + - - -1.337318 + - 6.2e-05 + - -0.000137 + - - 1.808775 + - 0.928608 + - -1.8e-05 + - - 1.808728 + - -0.928646 + - -1.8e-05 + - - -2.398962 + - 9.0e-05 + - -0.000177 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index 0cfb5f153a..f77457f874 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.37447008869346 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.812793 + - -1.53026 + - 0.225241 + - - -0.797049 + - -0.00756 + - 0.012336 + - - -0.871494 + - 0.713275 + - 1.368091 + - - -2.01086 + - 0.396634 + - -0.849273 + - - 0.465406 + - 0.425228 + - -0.769366 + - - 2.105577 + - 0.096274 + - -0.004626 + - - -1.744438 + - -1.840772 + - 0.709576 + - - 0.015098 + - -1.853004 + - 0.86335 + - - -0.739658 + - -2.066952 + - -0.727949 + - - -0.895464 + - 1.801016 + - 1.236109 + - - -1.779066 + - 0.423685 + - 1.908187 + - - -0.009513 + - 0.468728 + - 1.994498 + - - -2.028559 + - 1.476997 + - -1.030679 + - - -2.946669 + - 0.127946 + - -0.34809 + - - -1.99687 + - -0.107435 + - -1.822034 + - - 0.459827 + - 1.511541 + - -0.904351 + - - 0.466186 + - -0.019746 + - -1.768254 + - - 2.140307 + - -1.231048 + - -0.220841 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index ddefec200b..55b00af086 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -605,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -79.51347576239395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.89515 + - -0.557746 + - 0.000385 + - - 0.691271 + - 0.35057 + - 0.000382 + - - 0.747 + - 1.558356 + - 0.000382 + - - -0.691222 + - -0.350522 + - 0.000378 + - - -0.746952 + - -1.558308 + - 0.000369 + - - -1.895102 + - 0.557794 + - 0.000383 + - - 1.86791 + - -1.215844 + - -0.873931 + - - 2.807447 + - 0.038847 + - 0.000392 + - - 1.867902 + - -1.215849 + - 0.874698 + - - -2.807398 + - -0.038799 + - 0.000383 + - - -1.867856 + - 1.215891 + - 0.8747 + - - -1.867859 + - 1.215898 + - -0.873928 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 1520161184..40e9824f89 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -294,7 +294,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.5705526442314 + value: 30.570552644231395 class: ThermoData xyz_dict: coords: @@ -633,13 +633,82 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.484694022938928 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.053676 + - -1.266246 + - 0.212568 + - - -1.37898 + - -0.574841 + - -0.166342 + - - -1.171669 + - 0.906998 + - 0.038741 + - - 0.103039 + - 1.291602 + - 0.087897 + - - 1.28953 + - -0.016627 + - -0.022767 + - - 0.165586 + - -2.14254 + - -0.397932 + - - -0.049344 + - -1.559975 + - 1.265212 + - - -2.20348 + - -0.973282 + - 0.43494 + - - -1.633907 + - -0.771698 + - -1.218292 + - - -2.00429 + - 1.600132 + - 0.07252 + - - 0.469964 + - 2.306672 + - 0.166293 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.4402074386737125 + value: 7.440207438673712 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index 6260e7fbb4..8dae277c3e 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -1047,6 +1047,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.89262845467458 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.989706 + - -1.204954 + - 0.852189 + - - -0.706177 + - -0.322651 + - -0.373469 + - - -1.816509 + - 0.72402 + - -0.548279 + - - 0.706188 + - 0.322645 + - -0.373462 + - - 1.816523 + - -0.724028 + - -0.548234 + - - 0.989696 + - 1.204969 + - 0.852186 + - - -1.957707 + - -1.706005 + - 0.7465 + - - -0.231513 + - -1.982191 + - 0.986429 + - - -1.029646 + - -0.613027 + - 1.773002 + - - -0.738094 + - -0.974948 + - -1.258259 + - - -1.888947 + - 1.387292 + - 0.320645 + - - -2.791985 + - 0.240904 + - -0.668757 + - - -1.641906 + - 1.348519 + - -1.431184 + - - 0.738121 + - 0.974927 + - -1.258262 + - - 1.888946 + - -1.387286 + - 0.320702 + - - 2.792001 + - -0.240915 + - -0.668703 + - - 1.641936 + - -1.348542 + - -1.431132 + - - 1.029619 + - 0.613057 + - 1.773011 + - - 0.2315 + - 1.982208 + - 0.9864 + - - 1.957698 + - 1.706018 + - 0.746507 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index 0b82234e6f..7b37cfba55 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -633,6 +633,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.18255030666808 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.000586 + - -1.352123 + - 0.000136 + - - -1.25527 + - -1.8e-05 + - 0.000268 + - - -0.000626 + - 1.352123 + - 0.000135 + - - 1.334217 + - 0.664138 + - -9.0e-06 + - - 1.334236 + - -0.664099 + - -9.0e-06 + - - -0.137363 + - -1.98516 + - -0.883413 + - - -0.137172 + - -1.985157 + - 0.883716 + - - -0.13723 + - 1.985154 + - 0.883714 + - - -0.137421 + - 1.985155 + - -0.883415 + - - 2.240718 + - 1.261764 + - -0.000107 + - - 2.240755 + - -1.261698 + - -0.000106 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index fda8f0b0cc..dffbd445d0 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.716272703211883 + value: -6.716272703211882 class: ThermoData xyz_dict: coords: @@ -519,7 +519,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.484596291595287 + value: -6.484596291595286 class: ThermoData xyz_dict: coords: @@ -909,6 +909,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.661096304450346 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.447066 + - 1.171807 + - 0.202322 + - - 1.01502 + - 1.000259 + - -0.296818 + - - 0.616198 + - -0.792318 + - -0.401985 + - - 0.739659 + - -1.351431 + - 0.979403 + - - -1.206343 + - -0.610708 + - -0.74861 + - - -1.94718 + - 0.000705 + - 0.392424 + - - -2.732776 + - 1.071119 + - 0.301929 + - - 2.677804 + - 2.232719 + - 0.336061 + - - 3.172141 + - 0.752724 + - -0.50256 + - - 2.571531 + - 0.665395 + - 1.162831 + - - 0.872214 + - 1.411705 + - -1.302272 + - - 0.290725 + - 1.458308 + - 0.382108 + - - -1.519401 + - -1.646207 + - -0.922197 + - - -1.312245 + - -0.052712 + - -1.684268 + - - -1.7908 + - -0.489423 + - 1.350043 + - - -2.903766 + - 1.581324 + - -0.642155 + - - -3.248453 + - 1.471907 + - 1.168113 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -1113,7 +1212,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.950593803917588 + value: -11.950593803917586 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index 5d9ace565a..c969faf4d0 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -753,7 +753,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.930592761963815 + value: -43.9305927619638 class: ThermoData xyz_dict: coords: @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.883116009336838 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.462707 + - -1.43713 + - -0.365324 + - - -1.165758 + - -0.06959 + - 0.266273 + - - -2.470043 + - 0.680715 + - 0.569138 + - - -0.249603 + - 0.800086 + - -0.612517 + - - 1.142425 + - 0.236464 + - -0.914031 + - - 2.269749 + - 0.076585 + - 0.531384 + - - -2.129039 + - -2.025077 + - 0.274257 + - - -0.555874 + - -2.029745 + - -0.522651 + - - -1.956232 + - -1.320469 + - -1.337963 + - - -0.652025 + - -0.237607 + - 1.222496 + - - -3.119076 + - 0.095639 + - 1.228843 + - - -3.030038 + - 0.882853 + - -0.352026 + - - -2.273534 + - 1.641245 + - 1.056625 + - - -0.750204 + - 0.972956 + - -1.577344 + - - -0.131819 + - 1.782852 + - -0.141496 + - - 1.093881 + - -0.728004 + - -1.424187 + - - 1.680852 + - 0.918095 + - -1.578489 + - - 1.640573 + - -0.945128 + - 1.140135 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index eb1a6b5c0a..7f56a09089 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.29007466054517 + value: -27.290074660545166 class: ThermoData xyz_dict: coords: @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.687926128946145 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.179001 + - 1.618515 + - 0.43317 + - - 0.449721 + - 0.281482 + - 0.586402 + - - 1.36422 + - -1.07912 + - -0.275512 + - - -1.058911 + - 0.355095 + - 0.245386 + - - -1.350092 + - 0.643393 + - -1.233046 + - - -1.813891 + - -0.892686 + - 0.718694 + - - 1.212567 + - 1.943607 + - -0.611263 + - - 0.66693 + - 2.398606 + - 1.009091 + - - 2.20824 + - 1.543738 + - 0.791353 + - - 0.530278 + - -0.033907 + - 1.633306 + - - 1.457249 + - -0.485323 + - -1.480296 + - - -1.43392 + - 1.209913 + - 0.828901 + - - -1.028933 + - -0.189867 + - -1.866457 + - - -2.425282 + - 0.77819 + - -1.387135 + - - -0.852658 + - 1.552237 + - -1.58525 + - - -2.889792 + - -0.780314 + - 0.550668 + - - -1.659661 + - -1.071017 + - 1.78859 + - - -1.477709 + - -1.782432 + - 0.177626 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index 55da7434e8..1b4df0dd4a 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -493,7 +493,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.88586402681847 + value: -51.88586402681845 class: ThermoData xyz_dict: coords: @@ -681,7 +681,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -71.48288768880684 + value: -71.48288768880681 class: ThermoData xyz_dict: coords: @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.96577678284482 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.961204 + - -0.490983 + - 0.459904 + - - 0.749296 + - 0.244561 + - -0.084797 + - - -0.622185 + - -0.244386 + - 0.394092 + - - -1.098189 + - -1.362698 + - -0.557616 + - - -1.631386 + - 0.905742 + - 0.452623 + - - 0.858823 + - 1.1604 + - -0.867775 + - - 2.858795 + - -0.192704 + - -0.083178 + - - 1.827629 + - -1.576279 + - 0.402345 + - - 2.084288 + - -0.244778 + - 1.521823 + - - -0.497741 + - -0.681971 + - 1.39319 + - - -0.388908 + - -2.195294 + - -0.603016 + - - -2.060447 + - -1.761261 + - -0.22233 + - - -1.225579 + - -0.970257 + - -1.571492 + - - -1.707382 + - 1.390698 + - -0.523643 + - - -1.32614 + - 1.667061 + - 1.176833 + - - -2.620522 + - 0.53721 + - 0.741274 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -1057,7 +1151,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.40146317176524 + value: -56.401463171765236 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index 847cb3654a..a773e6d00d 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.112995656808403 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.591949 + - -0.022508 + - 4.8e-05 + - - 1.266957 + - 0.740157 + - 1.0e-05 + - - 0.0 + - -0.090031 + - 1.4e-05 + - - -1.266956 + - 0.740157 + - -2.4e-05 + - - -2.591948 + - -0.022507 + - -2.4e-05 + - - 0.0 + - -1.422718 + - 4.7e-05 + - - 2.687432 + - -0.660176 + - -0.884399 + - - 3.434263 + - 0.675799 + - 4.3e-05 + - - 2.687407 + - -0.660131 + - 0.884531 + - - 1.235837 + - 1.412953 + - 0.869951 + - - 1.235861 + - 1.412909 + - -0.869966 + - - -1.235836 + - 1.41291 + - -0.869999 + - - -1.23586 + - 1.412952 + - 0.869918 + - - -2.687407 + - -0.660174 + - -0.884475 + - - -2.687432 + - -0.660131 + - 0.884455 + - - -3.434262 + - 0.675801 + - -5.3e-05 + - - 0.918575 + - -1.997457 + - 7.4e-05 + - - -0.918575 + - -1.997456 + - 4.9e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 97dfa03238..b81e001af3 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.736828146675528 + value: 14.736828146675526 class: ThermoData xyz_dict: coords: @@ -633,6 +633,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.077669062283655 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.127006 + - 0.025614 + - -2.0e-06 + - - 0.63195 + - 0.026742 + - -0.000129 + - - -0.029281 + - -1.107703 + - -0.000914 + - - -1.38034 + - -0.765126 + - -0.000809 + - - -1.485497 + - 0.570259 + - 4.0e-05 + - - -0.257903 + - 1.143951 + - 0.000513 + - - 2.518722 + - 0.542263 + - -0.882229 + - - 2.518571 + - 0.541128 + - 0.882955 + - - 2.500903 + - -0.999796 + - -0.000629 + - - -2.490764 + - 0.962922 + - 0.000206 + - - -0.012615 + - 2.192963 + - 0.001208 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index b012bcb1a2..6b1de76e80 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.229224691735097 + value: -5.229224691735095 class: ThermoData xyz_dict: coords: @@ -605,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.457039649188158 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.469501 + - -0.194412 + - -4.0e-06 + - - 0.975329 + - -0.027542 + - 2.0e-06 + - - 0.076886 + - -1.058611 + - 3.6e-05 + - - -1.558938 + - -0.501766 + - 3.5e-05 + - - -1.045636 + - 1.146858 + - -1.1e-05 + - - 0.31438 + - 1.243337 + - -2.5e-05 + - - 2.752217 + - -1.250187 + - -2.0e-06 + - - 2.923338 + - 0.273813 + - 0.881073 + - - 2.92333 + - 0.273808 + - -0.881088 + - - 0.284519 + - -2.118378 + - 6.1e-05 + - - -1.776345 + - 1.94125 + - -2.6e-05 + - - 0.843692 + - 2.188942 + - -5.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index 5dce9c773a..a0bb5e5904 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.67022696457651 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.493048 + - -1.23537 + - 0.296894 + - - -0.886364 + - -1.013038 + - -0.319203 + - - -1.438497 + - 0.352071 + - 0.120569 + - - -0.340528 + - 1.381592 + - 0.059768 + - - 0.942005 + - 1.039677 + - -0.073317 + - - 1.429313 + - -0.230159 + - -0.099875 + - - 0.4206 + - -1.230455 + - 1.394557 + - - 0.932294 + - -2.186241 + - -0.014857 + - - -0.792004 + - -1.042321 + - -1.410622 + - - -1.553553 + - -1.830221 + - -0.026048 + - - -2.27189 + - 0.647133 + - -0.528721 + - - -1.859905 + - 0.286101 + - 1.133893 + - - -0.5918 + - 2.435835 + - 0.084979 + - - 1.744778 + - 1.761492 + - -0.182972 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index a09e7909c5..75159ef641 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -465,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.15549447616664 + value: -57.15549447616662 class: ThermoData xyz_dict: coords: @@ -587,13 +587,77 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.032713320628254 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.225685 + - -0.192875 + - 0.0 + - - 1.05726 + - -0.008168 + - -0.0 + - - 0.055293 + - 1.151291 + - -0.0 + - - 0.044134 + - -0.96692 + - -0.0 + - - -0.952501 + - 0.028366 + - -0.0 + - - -2.256957 + - -0.157828 + - -0.0 + - - 0.09 + - 1.779161 + - -0.892819 + - - 0.09 + - 1.779161 + - 0.892819 + - - -2.927066 + - 0.691498 + - 0.0 + - - -2.682067 + - -1.153237 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.2201643620152 + value: -53.22016436201518 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index f0fd07135b..0bd62ee69f 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -87,7 +87,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.406696637934846 + value: 29.40669663793484 class: ThermoData xyz_dict: coords: @@ -633,6 +633,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.81619197298219 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.436153 + - -0.165937 + - -7.6e-05 + - - 0.943356 + - -0.036461 + - -1.2e-05 + - - 0.045386 + - -1.065794 + - 0.000279 + - - -1.569723 + - -0.455965 + - 0.000241 + - - -0.916823 + - 1.155166 + - -0.000167 + - - 0.378189 + - 1.223018 + - -0.000263 + - - 2.743592 + - -1.214201 + - 0.000143 + - - 2.866149 + - 0.32261 + - 0.88053 + - - 2.866038 + - 0.322209 + - -0.880958 + - - 0.241136 + - -2.126781 + - 0.000508 + - - -1.572035 + - 2.016354 + - -0.000322 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index a60ac780f5..b7aa6f85e6 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -541,6 +541,65 @@ calculated_data: - N - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.127887242370974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.233347 + - -0.142817 + - 0.0 + - - 2.080654 + - -0.043424 + - -0.0 + - - 0.656507 + - 0.044008 + - 0.0 + - - -0.176545 + - -1.045932 + - 0.0 + - - -1.809658 + - -0.52298 + - -0.0 + - - -1.250562 + - 1.128083 + - 0.0 + - - 0.03613 + - 1.275078 + - -0.0 + - - 0.092504 + - -2.090271 + - -0.0 + - - -1.954913 + - 1.949139 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index 1e1785856d..0ec15783d8 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.749521911622182 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.155386 + - 0.006869 + - -0.00328 + - - 0.668495 + - 0.108752 + - -0.001191 + - - -0.01616 + - 1.178027 + - 0.030684 + - - -1.42925 + - 0.772939 + - 0.017272 + - - -1.394607 + - -0.777312 + - -0.02897 + - - 0.015368 + - -1.089143 + - -0.037889 + - - 2.497714 + - -0.517647 + - -0.900857 + - - 2.591502 + - 1.004546 + - 0.027737 + - - 2.496476 + - -0.57193 + - 0.860774 + - - -1.936646 + - 1.154659 + - 0.909741 + - - -1.934898 + - 1.20724 + - -0.851855 + - - -1.846027 + - -1.199671 + - -0.931324 + - - -1.846451 + - -1.252619 + - 0.846443 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -889,7 +968,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.553644198740123 + value: -30.55364419874012 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index 0201160eb4..e8f802a52a 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -633,6 +633,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.261196569571253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.100498 + - 0.01344 + - 0.000126 + - - 0.615859 + - 0.107304 + - 0.000199 + - - -0.260195 + - 1.149743 + - -0.000853 + - - -1.531175 + - 0.51694 + - 2.0e-06 + - - -1.43646 + - -0.788952 + - 0.00144 + - - -0.066892 + - -1.052613 + - 0.001569 + - - 2.458864 + - -0.526857 + - -0.882131 + - - 2.459077 + - -0.524868 + - 0.883512 + - - 2.540959 + - 1.012082 + - -0.001052 + - - -0.034165 + - 2.202779 + - -0.00205 + - - -2.5129 + - 0.969674 + - -0.000383 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index c588e8833e..1e896708f0 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -406,7 +406,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.37945293356901 + value: -42.379452933569 class: ThermoData xyz_dict: coords: @@ -449,6 +449,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.07078700939764 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.16396 + - -0.147827 + - 3.6e-05 + - - -0.242522 + - 0.395044 + - 3.0e-06 + - - -1.239992 + - -0.278562 + - -0.000759 + - - 1.70247 + - 0.225116 + - 0.879686 + - - 1.702958 + - 0.226292 + - -0.878817 + - - 1.156232 + - -1.238917 + - -0.000699 + - - -0.30565 + - 1.508201 + - 0.00076 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index 1100148281..6e7be0f63c 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -311,7 +311,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.7700932932526328 + value: 1.7700932932526323 class: ThermoData xyz_dict: coords: @@ -429,7 +429,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.619152752461661 + value: -7.619152752461659 class: ThermoData xyz_dict: coords: @@ -488,7 +488,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.624020760056336 + value: -7.624020760056334 class: ThermoData xyz_dict: coords: @@ -541,6 +541,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.42756306626419 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.832727 + - -0.092651 + - 6.0e-06 + - - 0.413449 + - 0.374703 + - 9.6e-05 + - - -0.538379 + - -0.469713 + - -0.000126 + - - -1.786159 + - 0.16858 + - 6.0e-06 + - - 2.366499 + - 0.283673 + - 0.880771 + - - 2.366515 + - 0.284064 + - -0.880582 + - - 1.874581 + - -1.183584 + - -0.000237 + - - 0.200961 + - 1.446917 + - 0.000354 + - - -2.398125 + - -0.575047 + - -0.000183 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index 718343b3d4..23dc6a4b74 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -495,6 +495,60 @@ calculated_data: - H - O - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -102.08825680120297 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.390285 + - -0.123182 + - 0.000497 + - - -0.095843 + - 0.129782 + - -0.002401 + - - -0.633625 + - 1.2064 + - -0.013376 + - - 1.921639 + - 0.827151 + - -0.008605 + - - 1.668461 + - -0.700664 + - 0.886702 + - - 1.668949 + - -0.71776 + - -0.874177 + - - -0.790878 + - -1.03407 + - 0.009141 + - - -1.727641 + - -0.786367 + - 0.0064 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 0f1845ab4c..9f53651d44 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.78182576656656 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.290033 + - -0.611012 + - -0.015088 + - - 1.0e-06 + - 0.192642 + - -0.000322 + - - 6.0e-06 + - 1.401303 + - -0.000995 + - - -1.290039 + - -0.610984 + - 0.015337 + - - 2.14756 + - 0.062511 + - -0.025793 + - - 1.343395 + - -1.263062 + - 0.864235 + - - 1.322471 + - -1.26441 + - -0.894429 + - - -1.343408 + - -1.264008 + - -0.863261 + - - -2.14756 + - 0.062559 + - 0.025296 + - - -1.322481 + - -1.263404 + - 0.895403 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 00eba5d60e..0938e0cd24 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -194,7 +194,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.563597405172965 + value: -6.563597405172964 class: ThermoData xyz_dict: coords: @@ -542,6 +542,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.900076135343193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.354696 + - -0.358712 + - -4.5e-05 + - - -0.0885 + - 0.124763 + - -0.000736 + - - -0.363682 + - 1.325316 + - -0.002576 + - - -1.132434 + - -0.865535 + - 0.000834 + - - 2.025562 + - 0.500887 + - -0.001423 + - - 1.556515 + - -0.979038 + - -0.88028 + - - 1.556592 + - -0.97627 + - 0.882118 + - - -2.164065 + - -0.533569 + - 0.000366 + - - -0.920036 + - -1.929268 + - 0.002462 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index 3332fa4571..ae151a11d2 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -449,13 +449,62 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.58478563176415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.318043 + - -0.993395 + - -0.000128 + - - 0.478055 + - 0.250861 + - 0.000507 + - - 0.830315 + - 1.37734 + - 0.002992 + - - -1.309537 + - -0.155231 + - -0.003243 + - - 1.081536 + - -1.593445 + - -0.882573 + - - 2.372968 + - -0.715033 + - 0.002147 + - - 1.078516 + - -1.5964 + - 0.879486 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.000227725539524 + value: -61.00022772553951 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index ba3b55a167..206ed1f0fc 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -404,6 +404,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.543332323961119 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163782 + - -0.099275 + - -1.3e-05 + - - -0.254129 + - 0.436535 + - -4.4e-05 + - - -1.267509 + - -0.172476 + - 5.7e-05 + - - 1.683917 + - 0.289388 + - -0.880152 + - - 1.179605 + - -1.194644 + - 0.000108 + - - 1.683949 + - 0.289582 + - 0.880021 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 0649fae649..9eb20f0703 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.805166248664136 + value: 55.80516624866412 class: ThermoData xyz_dict: coords: @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.12889697745058 + value: 60.128896977450566 class: ThermoData xyz_dict: coords: @@ -311,6 +311,40 @@ calculated_data: - C - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.350601078377494 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -2.0e-06 + - 0.599453 + - - 0.0 + - 2.0e-06 + - -0.599453 + - - -0.0 + - -5.0e-06 + - 1.661627 + - - -0.0 + - 5.0e-06 + - -1.661627 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index 796652c4ca..129b3ddcba 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -1179,6 +1179,150 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.96570945151583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -1.453361 + - 1.027631 + - - 0.0 + - -8.1e-05 + - 1.544267 + - - 1.2585 + - 0.726646 + - 1.027567 + - - 1.260928 + - 0.728038 + - -0.514846 + - - 1.258565 + - -0.726619 + - -1.027541 + - - 0.0 + - -1.456109 + - -0.514796 + - - -1.258565 + - -0.726619 + - -1.027541 + - - -1.260928 + - 0.728038 + - -0.514846 + - - -1.2585 + - 0.726646 + - 1.027567 + - - -0.0 + - 1.453309 + - -1.027677 + - - -0.88122 + - -1.987479 + - 1.405331 + - - 0.88122 + - -1.987479 + - 1.405331 + - - -0.0 + - -9.9e-05 + - 2.640551 + - - 2.161742 + - 0.230639 + - 1.405245 + - - 1.280375 + - 1.75685 + - 1.405316 + - - 2.156061 + - 1.244807 + - -0.880241 + - - 1.280668 + - -0.739342 + - -2.124744 + - - 2.16174 + - -1.248 + - -0.685606 + - - 0.0 + - -2.489643 + - -0.880343 + - - -1.280668 + - -0.739342 + - -2.124744 + - - -2.16174 + - -1.248 + - -0.685606 + - - -2.156061 + - 1.244807 + - -0.880241 + - - -2.161742 + - 0.230639 + - 1.405245 + - - -1.280375 + - 1.75685 + - 1.405316 + - - -0.0 + - 1.478733 + - -2.124874 + - - -0.0 + - 2.496171 + - -0.685721 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -1473,7 +1617,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.10186025984318 + value: -31.10186025984317 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index ad5bde5792..80caff3c98 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -449,6 +449,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.304965540623684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.0e-06 + - -0.0 + - 1.301399 + - - -2.0e-06 + - -1.0e-06 + - -0.0 + - - -0.0 + - -2.0e-06 + - -1.301399 + - - 0.92581 + - 2.0e-06 + - 1.869432 + - - -0.925817 + - -2.0e-06 + - 1.86943 + - - 2.0e-06 + - -0.925816 + - -1.869431 + - - -2.0e-06 + - 0.925811 + - -1.869432 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -504,7 +553,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.22569949348302 + value: 48.22569949348301 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index e2be743362..5a708e705c 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -496,13 +496,67 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.4758339268153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.227539 + - -0.0 + - 0.19627 + - - -0.0 + - 0.0 + - -0.439531 + - - -1.227539 + - 0.0 + - 0.19627 + - - 1.297426 + - -0.0 + - 1.279444 + - - 2.156815 + - -0.0 + - -0.360147 + - - 0.0 + - 0.0 + - -1.528687 + - - -2.156815 + - 0.0 + - -0.360147 + - - -1.297426 + - -0.0 + - 1.279444 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.868314812646226 + value: 36.86831481264622 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index d54328ffe9..c44dc407ef 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -266,13 +266,42 @@ calculated_data: - N - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.99529494560102 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.150493 + - - -0.800994 + - -0.0 + - -0.499078 + - - 0.800994 + - -0.0 + - -0.499078 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.823945401239854 + value: 45.82394540123984 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index b0c1b6fc04..1a33ef0ed3 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -404,6 +404,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.221325897984116 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.726537 + - 0.108522 + - -0.0 + - - 0.653837 + - -0.112841 + - 0.0 + - - -1.24203 + - -0.111971 + - 0.928388 + - - -1.24203 + - -0.111971 + - -0.928388 + - - 1.13191 + - 0.213238 + - -0.829536 + - - 1.13191 + - 0.213238 + - 0.829536 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index 80619074d4..73cf828fe0 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -403,6 +403,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 183.17953777983917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.674918 + - - -0.0 + - -0.0 + - -0.600157 + - - 0.944163 + - -0.0 + - 1.214143 + - - -0.944163 + - -0.0 + - 1.214143 + - - -0.865663 + - -0.0 + - -1.138526 + - - 0.865663 + - -0.0 + - -1.138526 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 3713636fef..175cfe4cb6 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -311,6 +311,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.919580144555883 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0e-06 + - -2.0e-05 + - -0.13196 + - - 0.170641 + - -0.918863 + - 0.269665 + - - 0.710448 + - 0.607087 + - 0.269763 + - - -0.881001 + - 0.311612 + - 0.269793 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 1f7ad6d874..3cc0f14ed4 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -357,6 +357,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 157.84780634192606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1e-05 + - 4.9e-05 + - -4.1e-05 + - - 0.771692 + - -0.677034 + - -0.012072 + - - 0.326492 + - 0.88388 + - 0.407818 + - - -0.325146 + - 0.165478 + - -0.959745 + - - -0.773083 + - -0.372128 + - 0.563835 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index 0cb93a354f..26aa4a4645 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.316377369974237 + value: 27.316377369974234 class: ThermoData xyz_dict: coords: @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.836987292934133 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.332623 + - -1.5e-05 + - 0.082328 + - - -0.936927 + - -1.2e-05 + - 0.011702 + - - -0.220836 + - -1.205252 + - 0.005979 + - - 1.169133 + - -1.199918 + - -0.002835 + - - 1.877488 + - -6.0e-06 + - -0.007386 + - - 1.169128 + - 1.199903 + - -0.002855 + - - -0.220841 + - 1.205231 + - 0.00596 + - - -2.772361 + - 0.833092 + - -0.28138 + - - -2.772358 + - -0.833127 + - -0.28137 + - - -0.76274 + - -2.146785 + - 0.012058 + - - 1.702178 + - -2.145524 + - -0.008757 + - - 2.96147 + - -4.0e-06 + - -0.0156 + - - 1.702168 + - 2.145511 + - -0.008792 + - - -0.762749 + - 2.146762 + - 0.012023 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 0ae678e39f..06e0f63cc0 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.22230261329969 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.759511 + - -0.321282 + - 0.000236 + - - 1.753758 + - 0.672265 + - 0.000181 + - - 0.452648 + - 0.271092 + - 0.000123 + - - 0.033333 + - -1.061404 + - 0.000112 + - - -1.332159 + - -1.351781 + - 5.0e-05 + - - -2.279676 + - -0.33567 + - 0.0 + - - -1.851498 + - 0.993414 + - 1.2e-05 + - - -0.498689 + - 1.298404 + - 7.3e-05 + - - 3.712462 + - 0.21062 + - 0.000277 + - - 2.702673 + - -0.95726 + - 0.893301 + - - 2.702757 + - -0.957273 + - -0.892825 + - - 0.751378 + - -1.871071 + - 0.00015 + - - -1.648412 + - -2.390058 + - 4.2e-05 + - - -3.337894 + - -0.571416 + - -4.7e-05 + - - -2.578276 + - 1.799377 + - -2.7e-05 + - - -0.147958 + - 2.324172 + - 8.3e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index 0c9ef224ed..ccef65fe79 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -126,7 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.83576875003838 + value: 44.835768750038376 class: ThermoData xyz_dict: coords: @@ -265,6 +265,35 @@ calculated_data: - N - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.175270062590357 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.172601 + - - -0.783643 + - 0.0 + - -0.516936 + - - 0.783643 + - 0.0 + - -0.516936 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index e4bf89438c..ec1ddc6dbb 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.060921060847932 + value: 14.060921060847928 class: ThermoData xyz_dict: coords: @@ -609,7 +609,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.662400557750004 + value: -32.66240055774999 class: ThermoData xyz_dict: coords: @@ -771,13 +771,97 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.740876938673736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.211484 + - 0.244746 + - 0.0 + - - 1.326416 + - 1.325882 + - -0.0 + - - -0.042619 + - 1.10086 + - -0.0 + - - -0.534556 + - -0.21039 + - 0.0 + - - 0.354874 + - -1.288085 + - -0.0 + - - 1.727635 + - -1.06204 + - -0.0 + - - -1.99262 + - -0.460802 + - -0.0 + - - -2.841863 + - 0.399875 + - 0.0 + - - 3.281773 + - 0.423901 + - -0.0 + - - 1.71106 + - 2.340241 + - 0.0 + - - -0.754172 + - 1.91904 + - 0.0 + - - -0.035684 + - -2.302054 + - -0.0 + - - 2.418178 + - -1.898465 + - 0.0 + - - -2.270536 + - -1.539401 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.542453159095505 + value: -22.542453159095498 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index 374635f50e..9e0c6ed98c 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.6389532511298386 + value: 0.6389532511298384 class: ThermoData xyz_dict: coords: @@ -605,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.175546722022752 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.106934 + - -1.389798 + - -0.000251 + - - -1.149747 + - -0.78749 + - -0.000169 + - - -1.256467 + - 0.601982 + - -0.000102 + - - -0.106511 + - 1.389147 + - -0.000116 + - - 1.150169 + - 0.786839 + - -0.000198 + - - 1.256889 + - -0.602633 + - -0.000266 + - - 0.190043 + - -2.471799 + - -0.000304 + - - -2.045239 + - -1.400459 + - -0.000158 + - - -2.23506 + - 1.071015 + - -3.7e-05 + - - -0.189621 + - 2.471149 + - -6.4e-05 + - - 2.045661 + - 1.399808 + - -0.00021 + - - 2.235482 + - -1.071666 + - -0.00033 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index f474189966..5b8793a261 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.734010950622832 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.286575 + - -0.08367 + - 0.000297 + - - 0.508661 + - 0.000583 + - 0.000159 + - - -0.192487 + - 1.209133 + - 0.000113 + - - -1.584473 + - 1.204797 + - 5.0e-06 + - - -2.289207 + - 0.003872 + - -5.9e-05 + - - -1.587792 + - -1.199844 + - -1.3e-05 + - - -0.196927 + - -1.206972 + - 9.5e-05 + - - 2.516602 + - 1.241097 + - 0.000305 + - - 0.344462 + - 2.151748 + - 0.000163 + - - -2.117593 + - 2.149972 + - -3.0e-05 + - - -3.373484 + - 0.005652 + - -0.000143 + - - -2.124013 + - -2.14316 + - -6.1e-05 + - - 0.341955 + - -2.148773 + - 0.000129 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index e32a4bf7a8..fa31097033 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -772,6 +772,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.56650927307263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.835978 + - -0.000541 + - 0.001005 + - - 1.131484 + - 1.208819 + - 0.000812 + - - -0.250843 + - 1.215232 + - 0.000684 + - - -0.993234 + - -0.00035 + - 0.000744 + - - -0.251007 + - -1.216032 + - 0.000941 + - - 1.131321 + - -1.209805 + - 0.001068 + - - -2.395905 + - -0.000256 + - 0.000614 + - - 2.920447 + - -0.000614 + - 0.001105 + - - 1.673815 + - 2.148995 + - 0.000763 + - - -0.79285 + - 2.155989 + - 0.000534 + - - -0.793141 + - -2.156716 + - 0.00099 + - - 1.673525 + - -2.150054 + - 0.001217 + - - -2.956719 + - -0.927398 + - 0.00066 + - - -2.956594 + - 0.926962 + - 0.000464 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index a7c64619d6..bd1ea0e42b 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -609,7 +609,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.210745110294714 + value: 7.210745110294712 class: ThermoData xyz_dict: coords: @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.343487200381425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.878398 + - -1.2e-05 + - -0.0 + - - 1.137943 + - 1.195451 + - 0.0 + - - -0.241711 + - 1.209721 + - 1.0e-06 + - - -1.042746 + - -1.0e-06 + - 2.0e-06 + - - -0.24172 + - -1.209729 + - 1.0e-06 + - - 1.137934 + - -1.19547 + - 0.0 + - - -2.422209 + - 4.0e-06 + - 2.0e-06 + - - 2.963892 + - -1.6e-05 + - -1.0e-06 + - - 1.667544 + - 2.150374 + - 0.0 + - - -0.765948 + - 2.165257 + - 1.0e-06 + - - -0.765964 + - -2.165261 + - 1.0e-06 + - - 1.667528 + - -2.150397 + - 0.0 + - - -2.987644 + - 0.927434 + - 3.0e-06 + - - -2.987651 + - -0.927421 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index d1ab619ca4..3dde348afa 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.989472277095324 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.321885 + - -0.743192 + - -0.0 + - - 0.314032 + - -1.0e-06 + - -1.135353 + - - -0.32188 + - 0.743193 + - 0.0 + - - 0.314032 + - -1.0e-06 + - 1.135353 + - - -1.143696 + - -1.440766 + - 0.0 + - - 1.401681 + - -5.0e-06 + - -1.236789 + - - -0.219208 + - 0.0 + - -2.08346 + - - -1.143686 + - 1.440773 + - -0.0 + - - 1.401681 + - -5.0e-06 + - 1.236789 + - - -0.219208 + - 0.0 + - 2.08346 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index 7b6725c70c..3fafc1f950 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -123,6 +123,30 @@ calculated_data: symbols: - Br - Cl + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.874437167215232 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.71377 + - - 0.0 + - 0.0 + - -1.452702 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index 199354b845..85816bb3a0 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -123,6 +123,30 @@ calculated_data: symbols: - Br - F + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.857651038825473 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.365625 + - - 0.0 + - 0.0 + - -1.402884 + isotopes: + - 79 + - 19 + symbols: + - Br + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -153,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.620254529098865 + value: -15.620254529098862 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index 5d1b977a41..9d4369ecd6 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -124,6 +124,30 @@ calculated_data: symbols: - Br - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.8291385288538 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.331403 + - - 0.0 + - 0.0 + - -1.403327 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index d535cf9ecd..a74ca5baae 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -201,13 +201,52 @@ calculated_data: - F - Br - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -100.8302299535037 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.947001 + - -0.371908 + - 0.0 + - - 1.502046 + - 0.162504 + - -1.083675 + - - 1.502046 + - 0.162504 + - 1.083675 + - - -0.981003 + - 0.023393 + - 0.0 + - - 1.057964 + - -1.457838 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -106.2791522335077 + value: -106.27915223350767 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index 7ade755857..578f53e1ff 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.76990472567366 + value: -25.76990472567365 class: ThermoData xyz_dict: coords: @@ -201,6 +201,45 @@ calculated_data: - Cl - Cl - Br + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.260265656712502 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.415173 + - 3.8e-05 + - 0.000497 + - - -1.007533 + - -0.066665 + - -1.67771 + - - -1.00344 + - 1.487696 + - 0.783153 + - - -1.003642 + - -1.420656 + - 0.898826 + - - 1.549985 + - -0.000204 + - -0.002583 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index 854d175685..bfb15e6414 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -201,6 +201,45 @@ calculated_data: - F - F - Br + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -155.56874311787354 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.822201 + - -0.000183 + - 5.8e-05 + - - -1.266712 + - -0.505539 + - -1.136719 + - - -1.266294 + - -0.732353 + - 1.006015 + - - -1.267349 + - 1.236717 + - 0.131078 + - - 1.133008 + - 0.000732 + - -0.000236 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index 75893689da..5031024a2b 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -62.08689406729314 + value: -62.08689406729312 class: ThermoData xyz_dict: coords: @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.90846109726754 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.080226 + - 0.246705 + - 0.816328 + - - -1.511002 + - -0.148629 + - -0.54911 + - - -0.144835 + - -0.835338 + - -0.460454 + - - 0.972752 + - 0.120591 + - -0.038927 + - - 2.086458 + - -0.489292 + - 0.467221 + - - 0.892665 + - 1.32889 + - -0.151242 + - - -1.418619 + - 0.956756 + - 1.320084 + - - -3.061089 + - 0.720289 + - 0.710485 + - - -2.202761 + - -0.628024 + - 1.465972 + - - -1.40305 + - 0.744598 + - -1.171775 + - - -2.208135 + - -0.820465 + - -1.06287 + - - -0.179908 + - -1.690999 + - 0.226214 + - - 0.136861 + - -1.241187 + - -1.441594 + - - 2.18934 + - -1.488667 + - 0.479319 + - - 2.893476 + - 0.081093 + - 0.660255 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index f42b2dbe75..c4d4d51ba5 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -265,6 +265,35 @@ calculated_data: - C - O - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -75.72802567113519 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.160435 + - - 0.0 + - 0.0 + - -1.160435 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 0cb059a864..8d023fb07d 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -265,6 +265,35 @@ calculated_data: - S - C - S + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.26321906663202 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.0e-06 + - 0.0 + - 1.556055 + - - -7.0e-06 + - -0.0 + - 0.0 + - - -7.0e-06 + - -0.0 + - -1.556055 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index c6ec8eb655..1324198f13 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.05637958673344 + value: -30.05637958673343 class: ThermoData xyz_dict: coords: @@ -219,6 +219,30 @@ calculated_data: symbols: - C - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.283773896679048 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.645761 + - - 0.0 + - 0.0 + - -0.485151 + isotopes: + - 12 + - 16 + symbols: + - C + - O LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 27587894b8..2a84a136cf 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -403,6 +403,50 @@ calculated_data: - O - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -145.78847389253556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086785 + - -0.0 + - 0.680897 + - - -0.0 + - 0.0 + - -0.10367 + - - 0.0 + - 0.0 + - -1.306903 + - - -1.086785 + - 0.0 + - 0.680897 + - - 1.845953 + - 0.0 + - 0.083495 + - - -1.845953 + - -0.0 + - 0.083495 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index b2330d3155..9ab768869f 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -155,7 +155,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.91665283705436 + value: -29.916652837054357 class: ThermoData xyz_dict: coords: @@ -242,7 +242,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.52607931046056 + value: -45.526079310460545 class: ThermoData xyz_dict: coords: @@ -265,6 +265,35 @@ calculated_data: - O - C - S + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.99481808624619 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - -1.683122 + - - 0.0 + - -0.0 + - -0.525474 + - - -0.0 + - -0.0 + - 1.041554 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 7ccb0b824f..9152597ddb 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.916707326078578 + value: -13.916707326078575 class: ThermoData xyz_dict: coords: @@ -219,6 +219,30 @@ calculated_data: symbols: - Cl - F + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.444102037288575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.571469 + - - 0.0 + - 0.0 + - -1.071285 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -273,7 +297,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.271270764651842 + value: -14.271270764651838 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 892f253a12..72c451ca9b 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -106,7 +106,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.937563894717602 + value: 24.9375638947176 class: ThermoData xyz_dict: coords: @@ -196,6 +196,30 @@ calculated_data: symbols: - Cl - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.11175119131743 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.514936 + - - 0.0 + - 0.0 + - -1.077706 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index b821f69d5d..eca7aab3ac 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -265,6 +265,35 @@ calculated_data: - Cl - O - Cl + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.610203562449545 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.425348 + - 0.0 + - 0.182415 + - - 0.0 + - -0.0 + - -0.769808 + - - -1.425348 + - 0.0 + - 0.182415 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index ef99d4fb3d..2b0ea031d4 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.871594317021636 + value: 30.87159431702163 class: ThermoData xyz_dict: coords: @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.084221593065816 + value: 28.08422159306581 class: ThermoData xyz_dict: coords: @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.800578125230556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.273243 + - -0.003851 + - 7.4e-05 + - - 1.577186 + - 1.202757 + - 3.6e-05 + - - 0.184371 + - 1.214465 + - -3.9e-05 + - - -0.498125 + - 0.002159 + - -7.6e-05 + - - 0.179106 + - -1.213095 + - -4.0e-05 + - - 1.571959 + - -1.20743 + - 3.6e-05 + - - -2.251463 + - 0.00596 + - -0.000171 + - - 3.357645 + - -0.006203 + - 0.000132 + - - 2.116451 + - 2.144056 + - 6.6e-05 + - - -0.367636 + - 2.146291 + - -6.9e-05 + - - -0.376937 + - -2.142518 + - -7.0e-05 + - - 2.107136 + - -2.151058 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -833,7 +907,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.60991867187495 + value: 14.609918671874947 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index d6d85e24a9..297c28027a 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -208,6 +208,35 @@ calculated_data: - Cl - O - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.42810485984146 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.201408 + - -0.05013 + - 0.0 + - - -0.953943 + - 0.511684 + - 0.0 + - - -1.735926 + - -0.393928 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 3bb3fb6e16..e0b0e50e4e 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -447,7 +447,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.43819458273643 + value: -28.438194582736422 class: ThermoData xyz_dict: coords: @@ -495,13 +495,67 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.646716640785243 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.603972 + - -0.359113 + - -8.0e-06 + - - 0.478941 + - 0.659455 + - -3.6e-05 + - - -1.148384 + - -0.146608 + - 0.00031 + - - 2.567052 + - 0.1643 + - -0.000178 + - - 1.558088 + - -0.996279 + - 0.886612 + - - 1.557909 + - -0.996526 + - -0.886442 + - - 0.49746 + - 1.292802 + - 0.887522 + - - 0.49723 + - 1.2925 + - -0.887813 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.231652178698464 + value: -28.231652178698457 class: ThermoData xyz_dict: coords: @@ -609,7 +663,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.95888677856638 + value: -26.958886778566377 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index a35c0c6c66..d311258487 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.753151788615767 + value: -21.753151788615764 class: ThermoData xyz_dict: coords: @@ -324,7 +324,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.899374109012125 + value: -28.89937410901212 class: ThermoData xyz_dict: coords: @@ -357,6 +357,45 @@ calculated_data: - Cl - Cl - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.90413819503419 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000355 + - -5.4e-05 + - 0.45709 + - - 1.677206 + - -0.257918 + - -0.084165 + - - -1.061622 + - -1.323457 + - -0.083332 + - - -0.614948 + - 1.581235 + - -0.083466 + - - 0.000694 + - -6.0e-05 + - 1.541635 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -441,7 +480,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.3452162966551 + value: -24.345216296655096 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index eb8f867a52..454265fe7e 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -237,6 +237,35 @@ calculated_data: - Cl - C - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.870122781737814 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.046454 + - -0.056416 + - 0.0 + - - -0.711316 + - 0.446759 + - 0.0 + - - -1.660976 + - -0.215851 + - 0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index 9d3d3babc0..9efa599660 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -324,7 +324,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.383778400406516 + value: -20.383778400406513 class: ThermoData xyz_dict: coords: @@ -357,6 +357,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.52787181084844 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.130162 + - -6.3e-05 + - 1.6e-05 + - - 0.668662 + - 0.000138 + - -5.8e-05 + - - -1.472161 + - -0.518074 + - -0.894536 + - - -1.472092 + - -0.515827 + - 0.895893 + - - -1.472303 + - 1.033601 + - -0.001268 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index b599a18775..b3206294a9 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -148,7 +148,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.189964827306415 + value: 28.189964827306408 class: ThermoData xyz_dict: coords: @@ -250,7 +250,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.157662979314484 + value: 25.157662979314477 class: ThermoData xyz_dict: coords: @@ -312,13 +312,47 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.91622425989782 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.114408 + - -0.018849 + - 4.0e-06 + - - 0.592676 + - 0.00522 + - -3.0e-06 + - - -1.615959 + - 0.007633 + - 0.954958 + - - -1.615965 + - 0.00721 + - -0.954959 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.413801759248653 + value: 26.413801759248646 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 198aa47c7b..8bff58702b 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -242,7 +242,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 74.30021557401007 + value: 74.30021557401005 class: ThermoData xyz_dict: coords: @@ -265,6 +265,35 @@ calculated_data: - C - Cl - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.62658227822206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.185577 + - 0.184936 + - 0.0 + - - -0.516711 + - -0.014274 + - 0.0 + - - 1.527057 + - -0.877145 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index 8f89eb3da3..6495187551 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -311,6 +311,40 @@ calculated_data: - O - O - Cl + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.600741488643465 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.734613 + - -0.391579 + - -0.069289 + - - 0.528656 + - 0.820287 + - 0.410864 + - - -0.528659 + - 0.820281 + - -0.410871 + - - -1.734613 + - -0.391582 + - 0.069294 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index 27519ae9b0..62d0abd1be 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -166.06621072976364 + value: -166.06621072976358 class: ThermoData xyz_dict: coords: @@ -357,6 +357,45 @@ calculated_data: - F - F - Cl + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -169.54015386699626 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.3628 + - -1.5e-05 + - -5.1e-05 + - - 0.80923 + - 1.167968 + - 0.426974 + - - 0.808803 + - -0.214136 + - -1.225233 + - - 0.809201 + - -0.953943 + - 0.79781 + - - -1.423773 + - 8.8e-05 + - 0.000354 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index 2da0b4012c..83e71a6f97 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -243,7 +243,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.39248766281563 + value: 25.392487662815626 class: ThermoData xyz_dict: coords: @@ -266,6 +266,35 @@ calculated_data: - N - C - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.190292472501362 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.265896 + - - -0.0 + - 0.0 + - -0.040304 + - - 0.0 + - 0.0 + - 1.138935 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index ebfb87e6e2..cc2fc5bea7 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -311,13 +311,47 @@ calculated_data: - C - N - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.7320189570236795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.114012 + - 0.109096 + - 0.0 + - - -0.180171 + - 0.0068 + - -0.0 + - - -1.33851 + - -0.020536 + - 0.0 + - - 1.520931 + - -0.76885 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.1954403470260315 + value: -6.19544034702603 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index 916c9d056e..7b9347cdda 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -219,6 +219,30 @@ calculated_data: symbols: - C - N + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.26678361482477 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.633369 + - - 0.0 + - 0.0 + - -0.543504 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index 8fc779d00f..f834dc2060 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -389,7 +389,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.914918175107912 + value: 13.91491817510791 class: ThermoData xyz_dict: coords: @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.449473534954809 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.084425 + - 3.7e-05 + - -0.124661 + - - 3.7e-05 + - -1.084425 + - 0.124661 + - - -1.084425 + - -3.7e-05 + - -0.124661 + - - -3.7e-05 + - 1.084425 + - 0.124661 + - - 1.42171 + - 4.8e-05 + - -1.165608 + - - 1.965094 + - 6.7e-05 + - 0.522461 + - - 6.7e-05 + - -1.965094 + - -0.522461 + - - 4.8e-05 + - -1.42171 + - 1.165608 + - - -1.965094 + - -6.7e-05 + - 0.522461 + - - -1.42171 + - -4.8e-05 + - -1.165608 + - - -4.8e-05 + - 1.42171 + - 1.165608 + - - -6.7e-05 + - 1.965094 + - -0.522461 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index d8f8a0c174..abd4b7d147 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.212639103953705 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.697238 + - -0.786084 + - -3.0e-06 + - - -0.697321 + - 0.786023 + - 4.0e-06 + - - 0.816461 + - 0.668868 + - 3.0e-06 + - - 0.816531 + - -0.668771 + - -2.0e-06 + - - -1.142922 + - -1.246609 + - -0.888296 + - - -1.142921 + - -1.246616 + - 0.888288 + - - -1.143052 + - 1.246508 + - -0.888286 + - - -1.143052 + - 1.246501 + - 0.888298 + - - 1.600137 + - 1.418142 + - 6.0e-06 + - - 1.600286 + - -1.417962 + - -6.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index c77b877a2c..8777f70ba7 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.29613192384163 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.893176 + - 0.116468 + - 0.10411 + - - -0.537363 + - 0.00489 + - -0.396688 + - - 0.468285 + - -1.087449 + - 0.095291 + - - 1.584159 + - -0.010129 + - 0.036345 + - - 0.478182 + - 1.079449 + - 0.066193 + - - -2.466612 + - -0.646324 + - -0.244988 + - - -1.896031 + - 0.035425 + - 1.117647 + - - -0.586132 + - -0.010911 + - -1.491627 + - - 0.58634 + - -1.99493 + - -0.503419 + - - 0.245991 + - -1.375943 + - 1.129104 + - - 2.325072 + - -0.002397 + - 0.838391 + - - 2.111821 + - -0.025211 + - -0.921563 + - - 0.259084 + - 1.395874 + - 1.092201 + - - 0.599936 + - 1.971831 + - -0.552117 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index d0445e0245..30ed212534 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.914197549782042 + value: -27.914197549782035 class: ThermoData xyz_dict: coords: @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.02172829033858 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.140071 + - -1.458956 + - 0.230126 + - - -1.333533 + - -0.608113 + - -0.229562 + - - -1.193395 + - 0.850923 + - 0.229959 + - - 0.14007 + - 1.458957 + - -0.230126 + - - 1.333532 + - 0.608113 + - 0.229563 + - - 1.193394 + - -0.850922 + - -0.229959 + - - -0.146207 + - -1.524812 + - 1.327402 + - - -0.238692 + - -2.485091 + - -0.14238 + - - -1.393925 + - -0.635737 + - -1.326811 + - - -2.271373 + - -1.035806 + - 0.143236 + - - -2.032865 + - 1.449172 + - -0.142636 + - - -1.247147 + - 0.889562 + - 1.327224 + - - 0.238691 + - 2.485091 + - 0.14238 + - - 0.146206 + - 1.524812 + - -1.327402 + - - 2.271372 + - 1.035806 + - -0.143235 + - - 1.393924 + - 0.635737 + - 1.326811 + - - 2.032864 + - -1.449171 + - 0.142636 + - - 1.247146 + - -0.889562 + - -1.327224 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index b8e71d2ade..6ebb8f290b 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -909,13 +909,112 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.253672253382305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.298754 + - -3.3e-05 + - 0.346058 + - - -1.16485 + - -1.9e-05 + - -0.074097 + - - -0.394968 + - 1.283609 + - -0.358845 + - - 1.005962 + - 1.265445 + - 0.28639 + - - 1.785162 + - 1.7e-05 + - -0.094874 + - - 1.005993 + - -1.265431 + - 0.286386 + - - -0.394937 + - -1.283627 + - -0.358848 + - - -0.283265 + - 1.366693 + - -1.449789 + - - -0.994673 + - 2.131798 + - -0.020262 + - - 0.89829 + - 1.309637 + - 1.37807 + - - 1.558467 + - 2.163879 + - -0.008298 + - - 1.975848 + - 2.1e-05 + - -1.177173 + - - 2.765231 + - 2.8e-05 + - 0.394466 + - - 0.898322 + - -1.309628 + - 1.378066 + - - 1.55852 + - -2.16385 + - -0.008304 + - - -0.283232 + - -1.366706 + - -1.449793 + - - -0.994622 + - -2.131831 + - -0.020267 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.384758775096785 + value: -61.38475877509677 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index 34cf3b5ed8..cd988c8775 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -633,13 +633,82 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.980999298543733 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.006045 + - -1.214179 + - -3.0e-06 + - - -1.178157 + - -0.285167 + - -1.0e-06 + - - -0.739336 + - 0.986773 + - 1.0e-06 + - - 0.729194 + - 0.994179 + - 1.0e-06 + - - 1.180818 + - -0.273272 + - -1.0e-06 + - - 0.009399 + - -1.879269 + - -0.875936 + - - 0.009399 + - -1.879271 + - 0.875929 + - - -2.206382 + - -0.621 + - -2.0e-06 + - - -1.353677 + - 1.878741 + - 2.0e-06 + - - 1.334508 + - 1.892298 + - 2.0e-06 + - - 2.212378 + - -0.598719 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.311210700270298 + value: 25.31121070027029 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 69667a8716..5558cdf114 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -909,6 +909,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.474768589896133 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.629476 + - 0.000358 + - 0.756786 + - - -0.882402 + - 0.0005 + - -0.508825 + - - 0.082621 + - 1.196967 + - -0.529156 + - - 1.25373 + - 0.777903 + - 0.390649 + - - 1.253204 + - -0.778994 + - 0.390113 + - - 0.08177 + - -1.196639 + - -0.529928 + - - -2.237396 + - 0.81336 + - 0.798851 + - - -2.237973 + - -0.812239 + - 0.798328 + - - -1.536148 + - 0.001018 + - -1.396326 + - - 0.433167 + - 1.350385 + - -1.556371 + - - -0.398144 + - 2.128241 + - -0.211641 + - - 1.093151 + - 1.15427 + - 1.403394 + - - 2.203962 + - 1.192299 + - 0.042118 + - - 2.203139 + - -1.193789 + - 0.041246 + - - 1.09243 + - -1.155953 + - 1.402608 + - - 0.432184 + - -1.349662 + - -1.557248 + - - -0.399653 + - -2.12777 + - -0.21299 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 0a5e24bd4f..73163024a2 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -645,7 +645,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.762615084076515 + value: -26.76261508407651 class: ThermoData xyz_dict: coords: @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.95254259089985 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.887884 + - -0.959144 + - 0.009495 + - - -0.656657 + - -1.114173 + - 0.126441 + - - -1.236174 + - 0.267436 + - -0.237335 + - - -0.161985 + - 1.247826 + - 0.256629 + - - 1.154455 + - 0.563129 + - -0.154241 + - - 1.286036 + - -1.520391 + - -0.840696 + - - 1.384466 + - -1.354384 + - 0.900561 + - - -0.930795 + - -1.36717 + - 1.156599 + - - -1.048275 + - -1.914115 + - -0.508095 + - - -2.222892 + - 0.44479 + - 0.200671 + - - -1.343076 + - 0.358343 + - -1.325836 + - - -0.268146 + - 2.255094 + - -0.157119 + - - -0.217156 + - 1.336892 + - 1.34931 + - - 2.013005 + - 0.906324 + - 0.429862 + - - 1.372427 + - 0.794479 + - -1.203213 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index 1e06a086c0..49d0c1e4d4 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.968677305392717 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.153378 + - -0.000833 + - -0.022864 + - - -0.356837 + - -0.000314 + - -0.379401 + - - 0.435054 + - 1.204357 + - 0.151702 + - - 1.912271 + - 0.781077 + - -0.016125 + - - 1.912606 + - -0.780957 + - -0.016746 + - - 0.435589 + - -1.204995 + - 0.150875 + - - -2.048442 + - -0.001274 + - 1.320833 + - - -0.32669 + - 6.6e-05 + - -1.476007 + - - 0.185287 + - 2.134546 + - -0.363892 + - - 0.195425 + - 1.347681 + - 1.212151 + - - 2.312229 + - 1.159991 + - -0.961491 + - - 2.541251 + - 1.194169 + - 0.776702 + - - 2.312622 + - -1.158944 + - -0.962459 + - - 2.541846 + - -1.194416 + - 0.775683 + - - 0.186203 + - -2.134953 + - -0.365319 + - - 0.196071 + - -1.349117 + - 1.211242 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index eef981afcb..971354c160 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.949779298342871 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.1e-05 + - -1.225072 + - -0.130894 + - - -1.236579 + - -0.314879 + - 0.096634 + - - -0.665774 + - 1.077975 + - -0.036208 + - - 0.665842 + - 1.077931 + - -0.036213 + - - 1.236558 + - -0.31496 + - 0.096624 + - - -5.7e-05 + - -1.58364 + - -1.164967 + - - -6.7e-05 + - -2.106954 + - 0.514512 + - - -1.67446 + - -0.458521 + - 1.095017 + - - -2.041615 + - -0.517601 + - -0.619088 + - - -1.291585 + - 1.962584 + - -0.085556 + - - 1.29171 + - 1.9625 + - -0.085567 + - - 2.041575 + - -0.517733 + - -0.619105 + - - 1.674438 + - -0.458629 + - 1.095003 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index 833100adb5..f49374b5fc 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -404,6 +404,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 120.98153642116415 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.825802 + - 0.169452 + - -0.0 + - - -0.769614 + - 0.340505 + - -0.0 + - - -0.274162 + - -0.837578 + - 0.0 + - - 1.370884 + - 0.394796 + - 0.917128 + - - 1.370884 + - 0.394796 + - -0.917128 + - - -1.4841 + - 1.139246 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 38ae3d4213..8a5c542a38 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 118.16792050378933 + value: 118.1679205037893 class: ThermoData xyz_dict: coords: @@ -404,6 +404,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 112.92334268743916 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.419255 + - 0.009202 + - 0.655395 + - - -0.419255 + - 0.009202 + - -0.655395 + - - 0.877478 + - -0.146456 + - -0.0 + - - -0.980019 + - 0.073684 + - 1.57226 + - - -0.980019 + - 0.073684 + - -1.57226 + - - 1.731757 + - 0.535257 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 6f9f3aa62e..c8fd28a1e0 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -541,6 +541,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.131658578063018 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8314 + - -0.256828 + - -0.0 + - - -0.193225 + - 0.848455 + - 0.0 + - - -0.638106 + - -0.591545 + - 0.0 + - - 1.395794 + - -0.431204 + - 0.909422 + - - 1.395794 + - -0.431204 + - -0.909422 + - - -0.324413 + - 1.424425 + - 0.909419 + - - -0.324413 + - 1.424425 + - -0.909419 + - - -1.071319 + - -0.993132 + - 0.909422 + - - -1.071319 + - -0.993132 + - -0.909422 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 9722114c90..09e9991076 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.91836469335192 + value: 48.918364693351904 class: ThermoData xyz_dict: coords: @@ -337,7 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.4848004934519 + value: 55.48480049345189 class: ThermoData xyz_dict: coords: @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.90912296943751 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.258532 + - 0.21438 + - 0.0 + - - -1.157174 + - -0.140358 + - -0.0 + - - 0.210268 + - -0.578173 + - -0.0 + - - 1.256851 + - 0.232229 + - 0.748471 + - - 1.256851 + - 0.232229 + - -0.748471 + - - 0.32929 + - -1.65602 + - -0.0 + - - 2.020893 + - -0.330195 + - 1.271979 + - - 0.916901 + - 1.124377 + - 1.259991 + - - 0.916901 + - 1.124377 + - -1.259991 + - - 2.020894 + - -0.330195 + - -1.271979 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index f1d9718871..c24774e05a 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.42890869468575 + value: 61.42890869468574 class: ThermoData xyz_dict: coords: @@ -449,6 +449,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 65.99757838094934 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.858091 + - -1.0e-06 + - -0.0 + - - -0.503163 + - -1.0e-06 + - -0.645287 + - - -0.503163 + - -1.0e-06 + - 0.645287 + - - 1.459848 + - 0.911889 + - -0.0 + - - 1.459848 + - -0.91189 + - 0.0 + - - -1.041503 + - -1.0e-06 + - -1.576549 + - - -1.041503 + - -1.0e-06 + - 1.576549 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index ffaeddd83d..aa0b521df3 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -357,6 +357,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 114.23902380081725 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.661082 + - -0.0 + - 0.319309 + - - 0.0 + - 0.0 + - -0.942415 + - - -0.661082 + - -0.0 + - 0.319309 + - - 1.590488 + - 0.0 + - 0.867541 + - - -1.590488 + - -0.0 + - 0.867541 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 0bc072d913..da3fcb854f 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -266,6 +266,35 @@ calculated_data: - N - N - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.089173381171086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.662212 + - -0.052991 + - 0.0 + - - -0.494544 + - 0.153286 + - 0.0 + - - -1.138068 + - -0.688339 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -301,7 +330,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.17001757520063 + value: 57.17001757520062 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 84931a77de..7083217ed8 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 247.04388927105998 + value: 247.04388927105992 class: ThermoData xyz_dict: coords: @@ -265,6 +265,35 @@ calculated_data: - N - N - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 250.77741223350318 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -9.0e-06 + - 0.652764 + - - 0.0 + - 1.9e-05 + - -0.439499 + - - 0.0 + - 4.3e-05 + - -1.47685 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -300,7 +329,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 246.04015611713544 + value: 246.04015611713538 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index 6654fe3607..6a72ce3d8f 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.737656096055256 + value: 7.737656096055254 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.242114170708951 + value: 7.242114170708949 class: ThermoData xyz_dict: coords: @@ -123,6 +123,30 @@ calculated_data: symbols: - Br - Br + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.245354925885255 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.158491 + - - 0.0 + - 0.0 + - -1.158491 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -254,7 +278,7 @@ reference_data: uncertainty: 0.3 uncertainty_type: +|- units: kJ/mol - value: 190.2000000000001 + value: 190.20000000000013 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index 2a2fae0387..6e138e0cfe 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -79,7 +79,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.42289923265877 + value: -24.422899232658768 class: ThermoData xyz_dict: coords: @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.2643239988417 + value: -39.26432399884168 class: ThermoData xyz_dict: coords: @@ -175,13 +175,47 @@ calculated_data: - Br - Br - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.462524615155004 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.778369 + - - -1.611268 + - 0.0 + - -0.296505 + - - 1.611268 + - 0.0 + - -0.296505 + - - -0.0 + - 0.0 + - 1.949737 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.34532529803408 + value: -26.345325298034073 class: ThermoData xyz_dict: coords: @@ -215,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.05897838383188 + value: -27.058978383831878 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index fa2f57123b..aa77c9ed79 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -219,6 +219,30 @@ calculated_data: symbols: - Cl - Cl + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.6507417039747112 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.008244 + - - 0.0 + - 0.0 + - -1.008244 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 67890bdc5e..cb1b29fe7b 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -249,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.24664331844354 + value: 44.246643318443525 class: ThermoData xyz_dict: coords: @@ -311,13 +311,47 @@ calculated_data: - C - C - Cl + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.41405860800318 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.240117 + - 0.000156 + - 5.0e-06 + - - 0.601128 + - 6.3e-05 + - 5.0e-06 + - - -0.601161 + - -5.0e-06 + - 6.0e-06 + - - -2.24015 + - -9.8e-05 + - 6.0e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.51913562092698 + value: 48.51913562092697 class: ThermoData xyz_dict: coords: @@ -351,7 +385,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.26450929305504 + value: 60.26450929305503 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index 6ab3e0c86e..6543e1d629 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -357,6 +357,45 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.322783678486115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 2.0e-06 + - 0.76861 + - - -1.48857 + - -1.0e-06 + - -0.217091 + - - 1.48857 + - -1.0e-06 + - -0.217091 + - - 0.0 + - -0.900335 + - 1.376502 + - - 0.0 + - 0.900336 + - 1.376505 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index b4609a6813..3a60ee8eea 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -312,6 +312,40 @@ calculated_data: - Cl - Cl - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.935588357446324 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.120603 + - -0.686021 + - 0.0 + - - -0.021511 + - 0.169808 + - -1.477379 + - - -0.021511 + - 0.169808 + - 1.477379 + - - -0.207757 + - -1.716688 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 5f64caea17..0d7e949ce4 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -265,13 +265,42 @@ calculated_data: - C - Cl - Cl + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.503919105078 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.855018 + - - -1.415564 + - -0.0 + - -0.155076 + - - 1.415564 + - -0.0 + - -0.155076 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.19926299119447 + value: 51.19926299119446 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index f5ec33e0eb..c341eb83b5 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -681,7 +681,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.13233290190966 + value: -61.13233290190965 class: ThermoData xyz_dict: coords: @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.57013641168575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.707431 + - 0.103467 + - -0.041647 + - - 1.370748 + - 0.794746 + - 0.212546 + - - 1.0e-06 + - -0.251571 + - -0.427957 + - - 0.0 + - -1.511782 + - 0.377708 + - - -1.370747 + - 0.794746 + - 0.212545 + - - -2.70743 + - 0.103468 + - -0.041647 + - - 2.907086 + - 0.001773 + - -1.112944 + - - 2.702613 + - -0.895229 + - 0.402681 + - - 3.52533 + - 0.677502 + - 0.403467 + - - 1.190607 + - 0.934137 + - 1.283475 + - - 1.300238 + - 1.764022 + - -0.292881 + - - -1.300237 + - 1.764022 + - -0.292881 + - - -1.190606 + - 0.934137 + - 1.283475 + - - -2.702612 + - -0.895228 + - 0.402681 + - - -3.525329 + - 0.677503 + - 0.403466 + - - -2.907084 + - 0.001774 + - -1.112945 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index b2c671dffd..0214a93910 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.7790777001159 + value: -23.779077700115895 class: ThermoData xyz_dict: coords: @@ -909,6 +909,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.265149630944688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-05 + - 1.312048 + - -0.372904 + - - 4.0e-06 + - -0.005232 + - 0.231075 + - - -1.212665 + - -0.670065 + - -0.250863 + - - -2.475217 + - -0.031094 + - 0.316401 + - - 1.212688 + - -0.670028 + - -0.25088 + - - 2.475227 + - -0.031017 + - 0.316366 + - - -2.4e-05 + - 1.896326 + - 0.392289 + - - -1.141756 + - -1.714435 + - 0.0738 + - - -1.245996 + - -0.667495 + - -1.353857 + - - -3.364306 + - -0.564677 + - -0.032954 + - - -2.553368 + - 1.00993 + - -0.006071 + - - -2.463801 + - -0.055995 + - 1.4105 + - - 1.141816 + - -1.7144 + - 0.073785 + - - 1.246002 + - -0.667457 + - -1.353874 + - - 3.364328 + - -0.564573 + - -0.033001 + - - 2.553342 + - 1.01001 + - -0.006107 + - - 2.463828 + - -0.055918 + - 1.410465 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 190a5368c5..207d5900d1 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -201,7 +201,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.20697651431074576 + value: -0.2069765143107457 class: ThermoData xyz_dict: coords: @@ -219,6 +219,30 @@ calculated_data: symbols: - F - F + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.4702428197309416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.693963 + - - 0.0 + - 0.0 + - -0.693963 + isotopes: + - 19 + - 19 + symbols: + - F + - F LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 348b275eae..ad4d51213e 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -114.39482860254546 + value: -114.39482860254543 class: ThermoData xyz_dict: coords: @@ -207,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -114.64118096627315 + value: -114.64118096627314 class: ThermoData xyz_dict: coords: @@ -357,6 +357,45 @@ calculated_data: - F - Cl - Cl + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -117.81150086431708 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - -0.350429 + - - -0.0 + - 1.075518 + - -1.119587 + - - -0.0 + - -1.075518 + - -1.119587 + - - -1.4732 + - -0.0 + - 0.659422 + - - 1.4732 + - -0.0 + - 0.659422 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 7db4d11c64..a581bb3e13 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.134263740721696 + value: 12.134263740721694 class: ThermoData xyz_dict: coords: @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.507716912652649 + value: 13.507716912652645 class: ThermoData xyz_dict: coords: @@ -311,6 +311,40 @@ calculated_data: - O - O - F + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.702301961319684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.452836 + - -0.119902 + - 0.484974 + - - 0.50413 + - 0.37554 + - -0.544201 + - - -0.50413 + - -0.37554 + - -0.544201 + - - -1.452836 + - 0.119902 + - 0.484974 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index 3f0ece3450..4853a80531 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -213,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.37772883371485 + value: -51.37772883371483 class: ThermoData xyz_dict: coords: @@ -242,7 +242,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.980352022530774 + value: -49.98035202253076 class: ThermoData xyz_dict: coords: @@ -265,6 +265,35 @@ calculated_data: - C - F - F + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.92249078798551 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.598108 + - - -1.029511 + - 0.0 + - -0.199581 + - - 1.029511 + - 0.0 + - -0.199581 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index b19c2ddbfd..21206a2497 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -249,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -152.5261783448691 + value: -152.52617834486904 class: ThermoData xyz_dict: coords: @@ -311,6 +311,40 @@ calculated_data: - F - F - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -146.13117022497156 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.141068 + - -0.0 + - 0.0 + - - -0.631615 + - 1.060558 + - -0.0 + - - -0.63162 + - -1.060554 + - -0.0 + - - 1.315838 + - -3.0e-06 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 5acb047d19..24e9da80a4 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.370028399114 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.209448 + - 0.175973 + - -0.054836 + - - 1.01495 + - 0.186896 + - 0.023621 + - - 0.121369 + - 1.417304 + - 0.186969 + - - -1.284319 + - 1.05683 + - -0.288391 + - - -1.575467 + - -0.376037 + - 0.187676 + - - -0.010447 + - -1.307832 + - -0.02079 + - - 0.124821 + - 1.670554 + - 1.255645 + - - 0.573949 + - 2.254541 + - -0.349051 + - - -2.039193 + - 1.751691 + - 0.091247 + - - -1.322616 + - 1.088471 + - -1.382129 + - - -2.357439 + - -0.860622 + - -0.39877 + - - -1.865934 + - -0.401332 + - 1.24155 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 09c6d280ca..1269b03f4f 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -537,7 +537,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.2059812810513 + value: -53.20598128105129 class: ThermoData xyz_dict: coords: @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.530509139634624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.362776 + - -0.267943 + - -0.06456 + - - 1.175823 + - -0.082203 + - -0.022887 + - - 0.146933 + - -1.214913 + - -0.186005 + - - -1.511918 + - -0.507423 + - 0.08688 + - - -0.93043 + - 1.197286 + - -0.311862 + - - 0.507002 + - 1.275773 + - 0.193322 + - - 0.249585 + - -1.637631 + - -1.191029 + - - 0.351667 + - -2.008338 + - 0.535502 + - - -0.987626 + - 1.364039 + - -1.391077 + - - -1.59982 + - 1.901599 + - 0.182875 + - - 0.517909 + - 1.462767 + - 1.274693 + - - 1.101401 + - 2.058621 + - -0.284775 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index fd2c523ced..4594df9e6e 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -219,6 +219,30 @@ calculated_data: symbols: - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.678493164962506 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.371395 + - - 0.0 + - 0.0 + - -0.371395 + isotopes: + - 1 + - 1 + symbols: + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index e58515e967..33856cbfdf 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -81.3459105846028 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.814798 + - -0.562467 + - 0.252882 + - - -0.980778 + - 0.15122 + - -0.643664 + - - 8.0e-06 + - 0.91546 + - 1.4e-05 + - - 0.980782 + - 0.151188 + - 0.64367 + - - 1.814792 + - -0.562487 + - -0.252896 + - - -2.536216 + - -1.115687 + - -0.35222 + - - -2.358758 + - 0.123313 + - 0.920223 + - - -1.241511 + - -1.265239 + - 0.868865 + - - -0.440895 + - 1.543655 + - 0.787599 + - - 0.440919 + - 1.54367 + - -0.787554 + - - 1.241494 + - -1.265233 + - -0.868898 + - - 2.358761 + - 0.123304 + - -0.920217 + - - 2.536201 + - -1.115734 + - 0.352191 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 9e466ca088..517cc4bdda 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.98782415720492 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.868581 + - -0.806568 + - 0.387458 + - - 0.908612 + - 0.481634 + - -0.488 + - - -0.908605 + - 0.481643 + - 0.487996 + - - -1.868593 + - -0.806537 + - -0.387474 + - - 2.866543 + - -0.792362 + - -0.060387 + - - 1.42627 + - -1.793792 + - 0.245351 + - - 1.942459 + - -0.572093 + - 1.449863 + - - -1.942467 + - -0.572051 + - -1.449877 + - - -1.426296 + - -1.793769 + - -0.245376 + - - -2.866555 + - -0.792321 + - 0.06037 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 872ec5152f..200c4bdf11 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -98.8158888127802 + value: -98.81588881278019 class: ThermoData xyz_dict: coords: @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -112.91595154922233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.550018 + - 1.720528 + - -0.253588 + - - 0.022015 + - 0.528353 + - 0.376215 + - - 0.755925 + - -0.790832 + - -0.314517 + - - 2.139152 + - -0.937932 + - 0.026026 + - - -1.39896 + - 0.25314 + - -0.377039 + - - -2.150297 + - -0.876597 + - 0.088737 + - - 2.463032 + - -1.881296 + - -0.416566 + - - 2.730823 + - -0.115338 + - -0.386735 + - - 2.284476 + - -0.983426 + - 1.112876 + - - -2.187449 + - -0.907829 + - 1.184068 + - - -3.161155 + - -0.748083 + - -0.30084 + - - -1.717542 + - -1.806396 + - -0.289534 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index 82651aeafa..5fcfcdc152 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -541,6 +541,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.30912334108158 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.168753 + - -0.195201 + - -5.0e-05 + - - -0.0 + - 0.586497 + - -2.6e-05 + - - -1.168753 + - -0.195201 + - 4.4e-05 + - - 1.230773 + - -0.840547 + - 0.891459 + - - 2.021351 + - 0.488483 + - -0.000102 + - - 1.230703 + - -0.840598 + - -0.891526 + - - -1.230703 + - -0.840545 + - 0.891559 + - - -1.230773 + - -0.8406 + - -0.891426 + - - -2.021351 + - 0.488483 + - 5.6e-05 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index dccdaf8ebc..9ef603f44f 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -573,7 +573,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -169.25210262004435 + value: -169.2521026200443 class: ThermoData xyz_dict: coords: @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -166.93591926175253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.940557 + - -1.151952 + - -0.043944 + - - -0.941263 + - -0.438835 + - -0.80393 + - - 3.0e-06 + - 0.567619 + - 2.0e-06 + - - -0.754486 + - 1.24485 + - 1.004599 + - - 0.7545 + - 1.244842 + - -1.004595 + - - 0.941259 + - -0.438844 + - 0.803935 + - - 1.940546 + - -1.151972 + - 0.04395 + - - -2.50013 + - -1.729468 + - -0.77966 + - - -2.595178 + - -0.447673 + - 0.471674 + - - -1.46453 + - -1.820436 + - 0.678486 + - - 2.595175 + - -0.447699 + - -0.47167 + - - 2.500113 + - -1.729493 + - 0.779666 + - - 1.464512 + - -1.820451 + - -0.67848 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index dd38dc3e77..0ec6ee2142 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -541,6 +541,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.474235073593801 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.389849 + - -0.515163 + - -1.1e-05 + - - -0.0 + - 0.658197 + - 0.000491 + - - -1.389849 + - -0.515164 + - 4.3e-05 + - - 1.374658 + - -1.144169 + - 0.893952 + - - 2.307131 + - 0.077138 + - 0.000205 + - - 1.374617 + - -1.14345 + - -0.894479 + - - -1.374652 + - -1.143451 + - -0.894425 + - - -2.307131 + - 0.077138 + - 0.000295 + - - -1.374623 + - -1.144169 + - 0.894006 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index a4587313af..2da146f05a 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.92639570952035 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.357873 + - -0.800876 + - 0.183652 + - - -1.0e-05 + - 0.254817 + - -0.437328 + - - -7.4e-05 + - 1.499941 + - 0.381313 + - - 1.35796 + - -0.800737 + - 0.183654 + - - -2.290793 + - -0.293483 + - -0.068258 + - - -1.322555 + - -1.777884 + - -0.305172 + - - -1.269921 + - -0.898973 + - 1.268486 + - - 1.270016 + - -0.898845 + - 1.268487 + - - 1.322741 + - -1.77775 + - -0.305171 + - - 2.290829 + - -0.29325 + - -0.068255 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index cdbf1747f0..c98937a3e7 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.1835412456858026 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.212886 + - -0.222168 + - 0.019942 + - - -2.0e-06 + - 0.564154 + - -0.148358 + - - -1.212891 + - -0.222158 + - 0.019992 + - - 2.089666 + - 0.427841 + - -0.057427 + - - 1.271889 + - -0.768872 + - 0.979715 + - - 1.278721 + - -0.96613 + - -0.782854 + - - 1.4e-05 + - 1.327841 + - 0.518928 + - - -1.278763 + - -0.966119 + - -0.782801 + - - -1.271859 + - -0.768862 + - 0.979766 + - - -2.089668 + - 0.427858 + - -0.057342 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index ceba385aa8..55b7d0c1f6 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 47.63930625362769 + value: 47.63930625362768 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index ebc2c5c3d2..2b1e41f205 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -449,6 +449,55 @@ calculated_data: - N - O - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.8545352993433206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.177894 + - -1.047981 + - 0.627738 + - - 1.258216 + - 0.00985 + - 0.088683 + - - 2.168449 + - 0.628862 + - -0.362716 + - - 0.000609 + - 0.81607 + - -0.000538 + - - -1.258192 + - 0.011681 + - -0.088706 + - - -1.179494 + - -1.046973 + - -0.626391 + - - -2.167488 + - 0.632655 + - 0.361897 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index e77e7c1054..072f428564 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -365,7 +365,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.765019349235204 + value: -2.765019349235203 class: ThermoData xyz_dict: coords: @@ -403,6 +403,50 @@ calculated_data: - N - O - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.1814469828935095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.348791 + - -1.097091 + - 0.0 + - - 0.890954 + - 0.00091 + - -0.0 + - - 1.346408 + - 1.099901 + - 0.0 + - - -0.890727 + - -0.001022 + - 0.0 + - - -1.346181 + - -1.100013 + - -0.0 + - - -1.348563 + - 1.096979 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index 275dcd70f4..2dac16e1c8 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -357,6 +357,45 @@ calculated_data: - N - O - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.415923137467583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.570274 + - -1.220584 + - 0.0 + - - -0.636772 + - -0.020764 + - 0.0 + - - 1.05492 + - 0.741086 + - 0.0 + - - 1.777333 + - -0.140262 + - -0.0 + - - -1.576382 + - 0.727162 + - -0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index fde3c415a9..9c41673daa 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -201,7 +201,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.9468548091695412 + value: -0.946854809169541 class: ThermoData xyz_dict: coords: @@ -219,6 +219,30 @@ calculated_data: symbols: - N - N + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.96111583965559 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.549396 + - - 0.0 + - 0.0 + - -0.549396 + isotopes: + - 14 + - 14 + symbols: + - N + - N LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index 7f4da34348..30bbf4a017 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -265,6 +265,35 @@ calculated_data: - O - O - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.211549534365556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.699583 + - 0.123346 + - 0.0 + - - -0.813134 + - -0.020456 + - 0.0 + - - 0.930466 + - -0.811553 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index 68961137dc..af7e56eea2 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -214,7 +214,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.966004988249823 + value: 10.966004988249821 class: ThermoData xyz_dict: coords: @@ -266,6 +266,35 @@ calculated_data: - O - O - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.7625162741255265 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.596493 + - 0.125723 + - 0.0 + - - -0.718976 + - -0.026706 + - 0.0 + - - 0.962637 + - -0.780452 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index ef31897fc2..14fee73428 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -357,6 +357,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.390711101108448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.727388 + - -3.3e-05 + - -0.0 + - - -0.440225 + - 0.746827 + - 0.0 + - - -0.440296 + - -0.746782 + - 0.0 + - - 1.30583 + - -6.1e-05 + - -0.927268 + - - 1.30583 + - -6.1e-05 + - 0.927268 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index e373d01167..fc20b39856 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -220,6 +220,30 @@ calculated_data: symbols: - O - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.7876380011092023 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.603195 + - - 0.0 + - 0.0 + - -0.603195 + isotopes: + - 16 + - 16 + symbols: + - O + - O LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -370,6 +394,6 @@ reference_data: zpe: class: ScalarQuantity units: kJ/mol - value: 9.419155000000007 + value: 9.419155000000009 smiles: '[O][O]' symmetry_number: 2.0 diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index 2de97d6c75..ccba2541ba 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.946110934048065 + value: 30.946110934048058 class: ThermoData xyz_dict: coords: @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.35832929709551 + value: 28.358329297095505 class: ThermoData xyz_dict: coords: @@ -357,6 +357,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.165368002597315 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.180298 + - -0.175424 + - 0.0 + - - 0.006664 + - 0.457496 + - -0.0 + - - -1.060849 + - -0.212971 + - 0.0 + - - -1.001777 + - -1.296953 + - -0.0 + - - -1.975368 + - 0.366861 + - 0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index fc8fa39a1e..e782585d4d 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -265,6 +265,35 @@ calculated_data: - S - S - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.478847333385115 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.303094 + - -0.164813 + - 0.0 + - - -0.505003 + - 0.44523 + - 0.0 + - - -1.572894 + - -0.557443 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 7bf6b6af77..8278d38585 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.80815001783483 + value: 30.808150017834823 class: ThermoData xyz_dict: coords: @@ -154,7 +154,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.232517355492455 + value: 30.232517355492448 class: ThermoData xyz_dict: coords: @@ -220,6 +220,30 @@ calculated_data: symbols: - S - S + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.44063585075159 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.956079 + - - 0.0 + - 0.0 + - -0.956079 + isotopes: + - 32 + - 32 + symbols: + - S + - S LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -274,7 +298,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.020660081594745 + value: 31.020660081594738 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index cfeabcfecb..075b081172 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -495,6 +495,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.140075492163525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.765016 + - 1.3e-05 + - -4.2e-05 + - - 0.765016 + - -1.3e-05 + - 4.2e-05 + - - -1.16399 + - 0.04323 + - -1.018691 + - - -1.164083 + - -0.903743 + - 0.47183 + - - -1.16406 + - 0.860572 + - 0.546669 + - - 1.164083 + - 0.903745 + - -0.471825 + - - 1.16406 + - -0.86057 + - -0.546673 + - - 1.16399 + - -0.043236 + - 1.018691 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 04268f29cd..497eaf3752 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.470032514744767 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.159096 + - -0.23396 + - 2.7e-05 + - - 0.633329 + - 0.43115 + - 2.1e-05 + - - 0.385894 + - 1.735675 + - 1.7e-05 + - - -0.633338 + - -0.431152 + - 2.1e-05 + - - -0.385903 + - -1.735677 + - 1.7e-05 + - - -2.159105 + - 0.233957 + - 2.7e-05 + - - 1.150064 + - 2.390955 + - 1.8e-05 + - - -0.582955 + - 2.041915 + - 1.6e-05 + - - 0.582945 + - -2.041917 + - 1.7e-05 + - - -1.150073 + - -2.390958 + - 1.8e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index 04b60a3f3e..cd7818f8cb 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -488,7 +488,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.64599962605401 + value: -18.645999626054007 class: ThermoData xyz_dict: coords: @@ -541,6 +541,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.647603508804037 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.640591 + - -0.351746 + - -0.055548 + - - 0.494558 + - 0.644208 + - 0.091314 + - - -1.178299 + - -0.096519 + - -0.07916 + - - 1.592296 + - -0.868002 + - -1.017874 + - - 1.609637 + - -1.108756 + - 0.734369 + - - 2.604751 + - 0.165309 + - 0.013565 + - - 0.528037 + - 1.397398 + - -0.70123 + - - 0.546803 + - 1.177321 + - 1.043774 + - - -1.092299 + - -0.934412 + - 0.971773 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 175610822e..93418ff153 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -541,13 +541,72 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.30485681473898 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.219957 + - -0.224362 + - -9.0e-06 + - - -0.090669 + - 0.545249 + - -3.0e-05 + - - -1.151783 + - -0.399366 + - 7.7e-05 + - - 1.287252 + - -0.862542 + - 0.88587 + - - 1.2872 + - -0.86268 + - -0.885793 + - - 2.070821 + - 0.463555 + - -8.8e-05 + - - -0.141034 + - 1.198158 + - 0.886366 + - - -0.141088 + - 1.198019 + - -0.886526 + - - -1.98322 + - 0.083548 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.19366626911349 + value: -56.19366626911348 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 99ab82b9dc..ff305d513e 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -449,6 +449,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.29222976621401 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.197669 + - -0.208842 + - -0.0 + - - 0.035039 + - 0.436829 + - 0.0 + - - -1.209277 + - -0.107455 + - -0.0 + - - 1.259491 + - -1.292811 + - 0.0 + - - 2.127092 + - 0.344412 + - 0.0 + - - -0.03105 + - 1.520618 + - 0.0 + - - -1.129052 + - -1.068838 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index b147ae2e64..ef5c7cbd4b 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -495,6 +495,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.98812622768603 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.174258 + - -0.2066 + - -3.0e-06 + - - -0.247866 + - 0.469978 + - 6.0e-06 + - - -1.249141 + - -0.366857 + - 8.6e-05 + - - 1.274456 + - -0.854117 + - 0.883922 + - - 1.274399 + - -0.854216 + - -0.883861 + - - 2.00928 + - 0.518816 + - -7.0e-05 + - - -0.177582 + - 1.210946 + - 0.888259 + - - -0.177641 + - 1.210845 + - -0.888335 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index b68bebe799..5deb6b1f24 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.337923926791028 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.544588 + - -1.006669 + - -0.142476 + - - 1.810482 + - -0.121745 + - -0.029304 + - - 0.858123 + - 1.000249 + - 0.117367 + - - -0.425224 + - 0.700834 + - -0.354268 + - - -1.121275 + - -0.266265 + - 0.429625 + - - -2.498984 + - -0.458089 + - -0.176469 + - - 1.227328 + - 1.84805 + - -0.467794 + - - 0.849079 + - 1.30098 + - 1.177476 + - - -0.562163 + - -1.213156 + - 0.439893 + - - -1.193782 + - 0.088098 + - 1.470612 + - - -3.065275 + - -1.192532 + - 0.403405 + - - -2.417926 + - -0.816603 + - -1.206122 + - - -3.053456 + - 0.484381 + - -0.181464 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index 0bc2081bd7..29dcd3bc3b 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.37050339605832 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.056046 + - -0.586022 + - 2.0e-06 + - - 1.355224 + - 0.547846 + - -3.0e-06 + - - 0.013917 + - 0.712882 + - -1.5e-05 + - - -0.785914 + - -0.464544 + - -2.2e-05 + - - -2.243722 + - -0.041387 + - -3.4e-05 + - - 3.136803 + - -0.532279 + - 1.1e-05 + - - 1.607677 + - -1.570119 + - -2.0e-06 + - - 1.841516 + - 1.519268 + - 1.0e-06 + - - -0.547343 + - -1.069 + - -0.886603 + - - -0.547359 + - -1.069 + - 0.886563 + - - -2.472195 + - 0.556682 + - 0.88646 + - - -2.47218 + - 0.556682 + - -0.886532 + - - -2.891116 + - -0.923213 + - -4.0e-05 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index 3d65b55d43..ac2d327204 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -104.95650201459623 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.139489 + - -0.879205 + - -2.0e-06 + - - 1.03913 + - 0.155528 + - 5.0e-05 + - - -0.172791 + - -0.437804 + - 6.4e-05 + - - -1.306533 + - 0.452101 + - 0.000113 + - - -2.560263 + - -0.401255 + - 0.000119 + - - 1.198328 + - 1.350148 + - 7.5e-05 + - - 2.050721 + - -1.521816 + - 0.880536 + - - 3.10725 + - -0.379343 + - -9.0e-06 + - - 2.050683 + - -1.521767 + - -0.880572 + - - -1.250171 + - 1.098723 + - -0.881321 + - - -1.250131 + - 1.098678 + - 0.881577 + - - -2.597849 + - -1.040715 + - 0.886582 + - - -3.446403 + - 0.240411 + - 0.000156 + - - -2.597889 + - -1.040669 + - -0.886375 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index 8b141173ab..7fad657944 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -69,7 +69,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.167673169736954 + value: -13.167673169736952 class: ThermoData xyz_dict: coords: @@ -279,6 +279,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.443233481464823 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.066403 + - -0.402293 + - -1.2e-05 + - - 1.014334 + - 0.689444 + - -7.4e-05 + - - -0.815727 + - -0.061004 + - 0.00047 + - - 1.981749 + - -1.035904 + - -0.886172 + - - 3.062108 + - 0.057845 + - -0.00032 + - - 1.982097 + - -1.035468 + - 0.886493 + - - 1.060921 + - 1.317162 + - 0.888796 + - - 1.060572 + - 1.316724 + - -0.889271 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 32143b95d1..18d51bb427 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -378,7 +378,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.81802141573496 + value: -107.81802141573493 class: ThermoData xyz_dict: coords: @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -123.71816151981353 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.036914 + - 0.227951 + - -0.284603 + - - 1.54578 + - 0.408087 + - -0.494268 + - - 0.863213 + - -0.283022 + - 0.589855 + - - -0.632762 + - -0.834106 + - 0.34171 + - - -0.724407 + - -1.462051 + - -0.970623 + - - -1.293187 + - 0.686978 + - 0.175298 + - - -2.631898 + - 0.710096 + - -0.329836 + - - 3.345719 + - 0.624133 + - 0.686631 + - - 3.310963 + - -0.829299 + - -0.331123 + - - 3.585564 + - 0.763386 + - -1.065864 + - - 1.215147 + - -0.021314 + - -1.443677 + - - 1.250923 + - 1.460314 + - -0.458463 + - - -2.693927 + - 0.206966 + - -1.298787 + - - -2.892798 + - 1.763945 + - -0.443059 + - - -3.333067 + - 0.241337 + - 0.372134 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index fbced8cffa..0877e760d8 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.61971656743999 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.73759 + - -0.029913 + - 0.638492 + - - -1.712647 + - -0.855263 + - -0.141786 + - - -0.688415 + - -0.011995 + - -0.910868 + - - 0.462376 + - 0.977612 + - 0.118632 + - - 1.607993 + - -0.307663 + - 0.745534 + - - 2.589902 + - -0.854104 + - -0.289416 + - - -2.245476 + - 0.613241 + - 1.373384 + - - -3.441813 + - -0.677727 + - 1.169355 + - - -3.317435 + - 0.612984 + - -0.033613 + - - -2.231388 + - -1.493578 + - -0.870092 + - - -1.189948 + - -1.539626 + - 0.537463 + - - -0.098235 + - -0.636058 + - -1.588121 + - - -1.19886 + - 0.731565 + - -1.532074 + - - 2.144522 + - 0.19122 + - 1.558069 + - - 1.024122 + - -1.112332 + - 1.202516 + - - 3.259759 + - -1.589048 + - 0.172161 + - - 2.072247 + - -1.353721 + - -1.113713 + - - 3.198278 + - -0.050629 + - -0.713073 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index d9814552d4..c26ac4fc26 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -450,6 +450,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.908409008775383 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.692101 + - 6.4e-05 + - -0.003163 + - - 0.79534 + - 0.000148 + - -0.027986 + - - -1.109211 + - -0.881209 + - -0.503029 + - - -1.108987 + - 0.892221 + - -0.48353 + - - -1.090238 + - -0.011208 + - 1.026441 + - - 1.353493 + - -0.927052 + - 0.031417 + - - 1.353731 + - 0.925678 + - 0.051737 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index 157c926d87..9e9839368c 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -545,7 +545,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.305756422927224 + value: 29.305756422927217 class: ThermoData xyz_dict: coords: @@ -753,7 +753,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.201915132270507 + value: -16.2019151322705 class: ThermoData xyz_dict: coords: @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.8240263306464619 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.325087 + - 0.007212 + - -0.231935 + - - 1.634905 + - 1.207785 + - -0.081986 + - - 0.27023 + - 1.199523 + - 0.194173 + - - -0.431164 + - -0.003033 + - 0.324483 + - - 0.275042 + - -1.200377 + - 0.173828 + - - 1.639733 + - -1.198487 + - -0.102384 + - - -1.920453 + - -0.008234 + - 0.586197 + - - -2.751583 + - 0.001774 + - -0.708842 + - - 3.389154 + - 0.011144 + - -0.443629 + - - 2.160562 + - 2.152802 + - -0.174943 + - - -0.260066 + - 2.140154 + - 0.315447 + - - -0.251473 + - -2.14505 + - 0.279107 + - - 2.169172 + - -2.139675 + - -0.211345 + - - -2.185518 + - -0.892606 + - 1.177109 + - - -2.188898 + - 0.86439 + - 1.192845 + - - -2.527478 + - -0.875516 + - -1.323986 + - - -2.530864 + - 0.890796 + - -1.308161 + - - -3.823671 + - -0.002263 + - -0.487353 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 75a137b79d..9527420170 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -857,7 +857,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.84903181982697 + value: -11.849031819826967 class: ThermoData xyz_dict: coords: @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.864344983735702 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.468791 + - -0.33642 + - 0.085587 + - - 1.317875 + - 0.615293 + - -0.257253 + - - -0.009708 + - 0.200806 + - 0.362781 + - - -0.72409 + - -1.085188 + - -0.150231 + - - -2.079493 + - -0.340665 + - -0.014884 + - - -1.295832 + - 0.999108 + - 0.005254 + - - 3.405155 + - -0.017983 + - -0.383189 + - - 2.255286 + - -1.355003 + - -0.256417 + - - 2.636151 + - -0.380532 + - 1.167686 + - - 1.569817 + - 1.631852 + - 0.074265 + - - 1.199738 + - 0.671659 + - -1.348209 + - - 0.096648 + - 0.146837 + - 1.453948 + - - -0.589351 + - -2.01115 + - 0.414451 + - - -0.47571 + - -1.28053 + - -1.199473 + - - -2.557784 + - -0.543922 + - 0.94778 + - - -2.82056 + - -0.485305 + - -0.804661 + - - -1.221556 + - 1.436882 + - -0.996217 + - - -1.624789 + - 1.777693 + - 0.698495 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index 00d4ae59c5..5e29a14bf1 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.35709413435599 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.425377 + - -0.584788 + - -0.173563 + - - 0.74051 + - 0.567832 + - 0.272368 + - - -0.683211 + - 0.601172 + - -0.262169 + - - -1.313457 + - -0.584756 + - 0.216707 + - - 0.822577 + - -1.319258 + - -0.004959 + - - 1.295084 + - 1.440722 + - -0.087425 + - - 0.708475 + - 0.617259 + - 1.373079 + - - -0.658921 + - 0.617763 + - -1.361201 + - - -1.203941 + - 1.50514 + - 0.089743 + - - -2.119304 + - -0.730786 + - -0.285655 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -657,7 +721,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.47650515304868 + value: -90.47650515304866 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index c913bd393c..25c6439e40 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.863581778911483 + value: 13.863581778911481 class: ThermoData xyz_dict: coords: @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.826707078983862 + value: 10.826707078983858 class: ThermoData xyz_dict: coords: @@ -403,6 +403,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.833861631456301 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.663584 + - -3.7e-05 + - -0.0 + - - -0.663604 + - 7.0e-06 + - -2.0e-06 + - - 1.238187 + - 0.921232 + - 0.0 + - - 1.238126 + - -0.921345 + - 0.0 + - - -1.238147 + - 0.921314 + - -2.0e-06 + - - -1.238208 + - -0.921262 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index 6dc7071836..e5628e6fde 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -537,7 +537,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.185171823858435 + value: -7.1851718238584334 class: ThermoData xyz_dict: coords: @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.8233840217512362 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.47056 + - -0.556168 + - -0.246637 + - - 0.728164 + - 0.586545 + - 0.283292 + - - -0.682853 + - 0.596877 + - -0.30176 + - - -1.409089 + - -0.606998 + - 0.125504 + - - 2.338271 + - -0.682933 + - 0.264088 + - - 0.9061 + - -1.386647 + - -0.087161 + - - 1.24005 + - 1.513703 + - -0.003227 + - - 0.64638 + - 0.600642 + - 1.387277 + - - -0.603897 + - 0.568544 + - -1.39398 + - - -1.183124 + - 1.540338 + - -0.028493 + - - -1.690299 + - -0.513074 + - 1.09746 + - - -2.264631 + - -0.711965 + - -0.40949 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index 945e4a4721..2f310828e1 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -404,6 +404,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 85.97128541480281 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.845356 + - 0.155931 + - -0.000545 + - - -0.609368 + - -0.025401 + - -0.000118 + - - 1.688705 + - -0.523907 + - 0.00067 + - - -0.962912 + - -0.578037 + - -0.886211 + - - -1.127588 + - 0.941759 + - -0.001836 + - - -0.96279 + - -0.574819 + - 0.888022 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index d9d0409543..771ad558e3 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -91,7 +91,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 119.50595383434069 + value: 119.50595383434066 class: ThermoData xyz_dict: coords: @@ -286,7 +286,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 118.01071921883329 + value: 118.01071921883326 class: ThermoData xyz_dict: coords: @@ -358,6 +358,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.44925285768603 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.950316 + - 1.0e-06 + - -0.045426 + - - 0.496394 + - -0.0 + - -0.018848 + - - 0.571784 + - -1.2e-05 + - 1.096278 + - - 1.013116 + - -0.908374 + - -0.366712 + - - 1.013117 + - 0.90838 + - -0.366694 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 16e2141100..37c20260fc 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -277,6 +277,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.827367206246318 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.260376 + - -0.146416 + - 0.0 + - - 0.014115 + - 0.021828 + - -0.0 + - - -1.207346 + - 0.023057 + - 0.0 + - - 2.118253 + - 0.497581 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -351,7 +385,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.56752363555193 + value: -7.567523635551928 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index 69b6eb6b77..ecfd188a32 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -277,6 +277,40 @@ calculated_data: - C - F - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.555728738275366 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -1.2e-05 + - 1.286579 + - - -0.0 + - -1.0e-05 + - 0.092832 + - - 0.0 + - 5.0e-06 + - -1.178341 + - - 1.0e-06 + - 3.0e-05 + - 2.346927 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index ee24fa6dae..1b796b75a5 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -167,7 +167,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.780091333138405 + value: -25.7800913331384 class: ThermoData xyz_dict: coords: @@ -611,7 +611,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.811693287548245 + value: -40.81169328754824 class: ThermoData xyz_dict: coords: @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.01442145265343 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.830388 + - 3.0e-06 + - 0.0 + - - 1.131246 + - 1.205486 + - -0.0 + - - -0.261633 + - 1.214017 + - 0.0 + - - -0.934658 + - -2.0e-06 + - -0.0 + - - -0.261628 + - -1.214019 + - 0.0 + - - 1.13125 + - -1.205484 + - -0.0 + - - -2.273089 + - -5.0e-06 + - 0.0 + - - 2.914601 + - 4.0e-06 + - -0.0 + - - 1.669668 + - 2.14724 + - 0.0 + - - -0.828671 + - 2.137402 + - -0.0 + - - -0.828663 + - -2.137407 + - -0.0 + - - 1.669675 + - -2.147235 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index 0ddc617406..31d6de6389 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -214,7 +214,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 85.46418637991844 + value: 85.46418637991842 class: ThermoData xyz_dict: coords: @@ -266,6 +266,35 @@ calculated_data: - F - O - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.611353088639368 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.181195 + - -0.169661 + - 0.0 + - - -0.226572 + - 0.508084 + - 0.0 + - - -1.100708 + - -0.316915 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index 0b9ac02bee..a015a0eb66 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.75804993852657 + value: -61.758049938526554 class: ThermoData xyz_dict: coords: @@ -393,7 +393,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -68.12501007266404 + value: -68.12501007266401 class: ThermoData xyz_dict: coords: @@ -495,6 +495,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.93941868726091 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.190102 + - -0.223781 + - -0.0 + - - -0.119192 + - 0.542322 + - -0.0 + - - -1.183259 + - -0.339488 + - 6.0e-06 + - - 2.035392 + - 0.471917 + - -5.0e-06 + - - 1.264758 + - -0.858832 + - -0.887377 + - - 1.264763 + - -0.858825 + - 0.887381 + - - -0.204368 + - 1.181084 + - 0.88867 + - - -0.204372 + - 1.181077 + - -0.888675 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 3bcd8c8dda..c839eca09c 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -357,6 +357,45 @@ calculated_data: - F - F - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -166.18110714894783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.5e-05 + - 2.5e-05 + - -0.336016 + - - 0.591476 + - -1.101618 + - 0.127586 + - - -1.249775 + - 0.038581 + - 0.127712 + - - 0.658287 + - 1.063054 + - 0.127674 + - - -8.3e-05 + - 7.1e-05 + - -1.431422 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index 6b68cfaa31..b0b0f813e5 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -243,7 +243,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -46.151171253423065 + value: -46.15117125342305 class: ThermoData xyz_dict: coords: @@ -266,6 +266,35 @@ calculated_data: - F - C - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.49663179409794 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.095852 + - -0.120466 + - 0.0 + - - -0.119342 + - 0.402372 + - 0.0 + - - -1.144618 + - -0.165927 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index e644d52a05..b919a622e7 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -265,6 +265,35 @@ calculated_data: - C - F - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.82862257675586 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.694403 + - 0.191909 + - 0.0 + - - -0.590056 + - -0.028499 + - 0.0 + - - 1.118373 + - -0.85962 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index e1e9b19972..d6d0e7bd4b 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -220,6 +220,30 @@ calculated_data: symbols: - C - F + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.727678983522246 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.763574 + - - 0.0 + - 0.0 + - -0.509275 + isotopes: + - 12 + - 19 + symbols: + - C + - F LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 37d7525385..57f618653d 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -220,6 +220,30 @@ calculated_data: symbols: - O - F + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.564910937633055 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.709962 + - - 0.0 + - 0.0 + - -0.631342 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index b8908b6769..5013537c63 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.790650061608552 + value: -24.790650061608545 class: ThermoData xyz_dict: coords: @@ -283,7 +283,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.37878114831691 + value: -28.378781148316904 class: ThermoData xyz_dict: coords: @@ -311,6 +311,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.050941072969994 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.519642 + - - -0.0 + - -0.0 + - -0.680318 + - - 0.937106 + - -0.0 + - 1.116176 + - - -0.937106 + - -0.0 + - 1.116176 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index a095c95b40..c7c63e7eaa 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -100.5106995798549 + value: -100.51069957985487 class: ThermoData xyz_dict: coords: @@ -249,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -118.24614588314395 + value: -118.24614588314394 class: ThermoData xyz_dict: coords: @@ -311,6 +311,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -113.60049420838565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.306296 + - - -1.136548 + - -0.0 + - -0.210062 + - - 1.136548 + - -0.0 + - -0.210062 + - - -0.0 + - -0.0 + - 1.460982 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index f9cc1928a7..e59653d0e6 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -357,6 +357,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.04111431078451 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.133689 + - -0.398031 + - 0.000181 + - - -1.131806 + - 0.264878 + - 6.0e-05 + - - 1.120598 + - 0.086131 + - 0.000398 + - - -0.09557 + - -1.497702 + - 0.000132 + - - 1.047559 + - 1.054154 + - 0.000434 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index 274ad14b80..f2f718762b 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -213,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.1558951784545402 + value: -1.1558951784545397 class: ThermoData xyz_dict: coords: @@ -265,6 +265,35 @@ calculated_data: - C - O - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.165280335337866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.574032 + - 0.246497 + - 0.0 + - - -0.621975 + - -0.044486 + - 0.0 + - - 1.27929 + - -0.872606 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index ae10e41c10..88a56bb43a 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -249,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.678736549577 + value: -49.67873654957699 class: ThermoData xyz_dict: coords: @@ -311,6 +311,40 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.4208898842029 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.692713 + - -0.426243 + - -0.0 + - - 1.59384 + - 0.333782 + - 0.0 + - - -1.031088 + - 0.075845 + - 0.0 + - - 0.74423 + - -1.52214 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 9a0a202581..f504502813 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -87.88852392746995 + value: -87.88852392746992 class: ThermoData xyz_dict: coords: @@ -311,6 +311,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.92340104332146 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.085005 + - -0.190753 + - 0.0 + - - -0.124599 + - 0.373825 + - -0.0 + - - -1.128243 + - -0.247867 + - 0.0 + - - -0.014412 + - 1.466601 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index 92b6c801ec..f10edc7762 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -214,7 +214,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.699198157619786 + value: 7.699198157619784 class: ThermoData xyz_dict: coords: @@ -266,6 +266,35 @@ calculated_data: - C - H - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.967303554705946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.559936 + - -0.176593 + - 0.0 + - - 1.362688 + - 0.616713 + - 0.0 + - - -0.593454 + - 0.053972 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index a4449179c3..fdebdb1782 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -312,6 +312,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.32349075917206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.026931 + - -0.211599 + - -5.0e-06 + - - -1.171978 + - 0.184491 + - 6.0e-06 + - - 1.159748 + - 0.138196 + - 4.0e-06 + - - 0.039164 + - -1.373186 + - -3.8e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index 3c21485c51..4f20bd873c 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -249,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.607604002793465 + value: 53.60760400279345 class: ThermoData xyz_dict: coords: @@ -283,7 +283,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.726508903361896 + value: 51.72650890336188 class: ThermoData xyz_dict: coords: @@ -311,6 +311,40 @@ calculated_data: - N - C - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.65715674060766 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.083724 + - -0.122152 + - 0.0 + - - -0.236017 + - 0.024614 + - -0.0 + - - -1.411646 + - 0.002724 + - 0.0 + - - 1.445114 + - 0.778327 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index be66282a8d..0d64ffc993 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -537,7 +537,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.26215067604371 + value: 35.2621506760437 class: ThermoData xyz_dict: coords: @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.65115296817518 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.097959 + - -1.2e-05 + - -0.0 + - - 0.758079 + - -2.0e-06 + - -0.0 + - - -0.127301 + - 1.177359 + - -0.0 + - - -1.403668 + - 0.737425 + - 0.0 + - - -1.403679 + - -0.737397 + - 0.0 + - - -0.127319 + - -1.17735 + - -0.0 + - - 2.666649 + - 0.924328 + - 0.0 + - - 2.666635 + - -0.92436 + - 0.0 + - - 0.22148 + - 2.200537 + - -0.0 + - - -2.297571 + - 1.347691 + - 0.0 + - - -2.297591 + - -1.34765 + - 0.0 + - - 0.221447 + - -2.200533 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index 560b2edd2a..24128094e2 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -541,6 +541,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.966802824809825 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000258 + - -1.157035 + - -0.0 + - - -1.091801 + - -0.347439 + - 0.0 + - - -0.717445 + - 0.957852 + - -0.0 + - - 0.717045 + - 0.958162 + - -0.0 + - - 1.091965 + - -0.346967 + - 0.0 + - - -2.044808 + - -0.849878 + - 0.0 + - - -1.373176 + - 1.814184 + - 0.0 + - - 1.372407 + - 1.814777 + - 0.0 + - - 2.04519 + - -0.848994 + - -0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index f1ab3fce67..076d52d5a5 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -57,7 +57,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.73875941884242 + value: -47.73875941884241 class: ThermoData xyz_dict: coords: @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.23222611837208 + value: -57.23222611837207 class: ThermoData xyz_dict: coords: @@ -403,6 +403,50 @@ calculated_data: - O - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.205207677151186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.721453 + - -0.175379 + - 0.0 + - - 0.658144 + - 0.386018 + - -0.0 + - - -0.658148 + - -0.386021 + - 0.0 + - - -1.721457 + - 0.175377 + - 0.0 + - - 0.53699 + - 1.489209 + - -0.0 + - - -0.536994 + - -1.489211 + - -0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index b2f7117ae8..b9bcbe93e0 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -365,7 +365,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.99899159393553 + value: 25.99899159393552 class: ThermoData xyz_dict: coords: @@ -403,6 +403,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.13205156660905 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.710512 + - 0.090282 + - 0.106432 + - - -0.710502 + - 0.090405 + - -0.106327 + - - 1.141161 + - 0.298846 + - -0.788646 + - - 1.048176 + - -0.829661 + - 0.385549 + - - -1.048184 + - -0.829244 + - -0.386391 + - - -1.141147 + - 0.298056 + - 0.788966 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index f327a53d10..91a1aabb91 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.83207197974268 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.19227 + - 0.260702 + - -0.000888 + - - 0.860992 + - 0.692968 + - -0.016043 + - - -0.178617 + - -0.187168 + - -0.001817 + - - 0.164608 + - -1.486302 + - 0.001872 + - - -1.75974 + - 0.369004 + - 0.00755 + - - 2.664078 + - 0.604159 + - 0.831464 + - - 2.682399 + - 0.610972 + - -0.819368 + - - 0.616081 + - 1.672705 + - 0.000877 + - - -0.568715 + - -2.171042 + - 0.004997 + - - 1.138026 + - -1.747689 + - -0.005983 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index 4eb6c8d51b..156d42f74b 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -52,7 +52,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.56369485014652 + value: 54.563694850146504 class: ThermoData xyz_dict: coords: @@ -286,7 +286,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.852625844216085 + value: 54.85262584421607 class: ThermoData xyz_dict: coords: @@ -358,6 +358,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.41642540141422 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.595432 + - -0.027085 + - 0.098831 + - - -0.739664 + - 0.156801 + - -0.0325 + - - 1.018469 + - -0.898152 + - -0.207004 + - - 1.130801 + - 0.789245 + - -0.164317 + - - -1.148682 + - -0.782204 + - 0.024768 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -403,7 +442,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 49.47641612302001 + value: 49.47641612302 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index 842a320708..5c2862c67d 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -215,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.121654951540215 + value: 61.1216549515402 class: ThermoData xyz_dict: coords: @@ -311,6 +311,40 @@ calculated_data: - N - N - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.82346455150804 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115668 + - -0.135088 + - -0.0 + - - -0.112091 + - 0.022083 + - 0.0 + - - -1.244151 + - 0.004033 + - -0.0 + - - 1.585633 + - 0.770715 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index 9844a51e02..efb1e436be 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -123,6 +123,30 @@ calculated_data: symbols: - Br - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.54191008231892 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.041621 + - - 0.0 + - 0.0 + - -1.38119 + isotopes: + - 79 + - 1 + symbols: + - Br + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -230,7 +254,7 @@ reference_data: uncertainty: 0.2 uncertainty_type: +|- units: kJ/mol - value: 362.4000000000002 + value: 362.40000000000026 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index 43955055e5..538ecf6410 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -219,6 +219,30 @@ calculated_data: symbols: - Cl - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.445396936718563 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.07336 + - - 0.0 + - 0.0 + - -1.210313 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index cd73bb69f6..5b59fedec3 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -213,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.585874535043736 + value: 30.58587453504373 class: ThermoData xyz_dict: coords: @@ -265,6 +265,35 @@ calculated_data: - C - N - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.763650295432377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -2.0e-06 + - -0.498499 + - - 0.0 + - 1.0e-06 + - 0.653243 + - - -0.0 + - -5.0e-06 + - -1.565087 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 7f56699a7b..fd8869ef85 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -66.41610613999195 + value: -66.41610613999192 class: ThermoData xyz_dict: coords: @@ -219,6 +219,30 @@ calculated_data: symbols: - F - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.05534155621209 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.09028 + - - 0.0 + - 0.0 + - -0.829178 + isotopes: + - 19 + - 1 + symbols: + - F + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index 86ec12603b..e90d98f682 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.174326251922263 + value: -29.174326251922256 class: ThermoData xyz_dict: coords: @@ -215,7 +215,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.565168028616384 + value: -28.565168028616377 class: ThermoData xyz_dict: coords: @@ -311,6 +311,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.774354898258892 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.713176 + - -0.118256 + - -0.055688 + - - 0.713176 + - 0.118256 + - -0.055688 + - - -1.015497 + - 0.632615 + - 0.473807 + - - 1.015497 + - -0.632615 + - 0.473807 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -385,7 +419,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.629034380010502 + value: -30.629034380010495 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index 0a075a9899..ac14628593 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -265,6 +265,35 @@ calculated_data: - S - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.628614202852775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.10542 + - - -0.971148 + - 0.0 + - -0.825575 + - - 0.971148 + - 0.0 + - -0.825575 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 994a5bab7d..c3f4e586f4 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -219,6 +219,30 @@ calculated_data: symbols: - O - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.906222936660726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.113478 + - - 0.0 + - 0.0 + - -0.864017 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -273,7 +297,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.301489061143876 + value: -30.30148906114387 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 79c91a78e9..8a0b82ca1d 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -312,6 +312,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.77790009253299 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117111 + - -0.018279 + - 0.0 + - - -0.134003 + - 0.422317 + - -0.0 + - - -1.159277 + - -0.173191 + - 0.0 + - - 1.11107 + - -0.995578 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 761d12b2aa..84aff226e9 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -220,6 +220,30 @@ calculated_data: symbols: - O - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.667741193899083 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.109307 + - - 0.0 + - 0.0 + - -0.866826 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index f616c216d2..69ccee7249 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -357,6 +357,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.858506476139941 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.686412 + - -2.0e-05 + - -0.164282 + - - 0.723531 + - 8.0e-06 + - 0.143252 + - - -1.043599 + - -0.808623 + - 0.345293 + - - -1.043595 + - 0.808687 + - 0.345131 + - - 1.120132 + - -8.1e-05 + - -0.733948 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index f6b0c1441c..7f33b9c9f2 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -286,7 +286,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.3410591197357924 + value: -3.341059119735792 class: ThermoData xyz_dict: coords: @@ -358,6 +358,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.248758124334177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.68048 + - -0.031154 + - 0.093458 + - - -0.668995 + - 0.127428 + - -0.038591 + - - 1.235053 + - 0.880353 + - -0.092156 + - - 1.119383 + - -0.994556 + - -0.152021 + - - -1.096264 + - -0.729396 + - 0.055972 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index ff5b66e013..413ab1ab43 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -311,6 +311,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.940901025838418 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.70723 + - 0.233933 + - -0.0 + - - -0.547057 + - -0.156976 + - -0.0 + - - 1.248661 + - -0.750259 + - 0.0 + - - -1.110724 + - 0.63177 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index 4e9cbbcd3e..38e00f2444 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -357,6 +357,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 171.3739335513047 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.623264 + - -0.034663 + - 0.0 + - - -0.612364 + - 0.130826 + - -0.0 + - - 1.073637 + - -1.031722 + - -0.0 + - - 1.22501 + - 0.876842 + - -0.0 + - - -1.158901 + - -0.686979 + - -0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index f5a1835dd9..4edf79277e 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -311,6 +311,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 142.1098206322585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.10367 + - 0.106777 + - -0.0 + - - -0.112066 + - -0.011199 + - 0.0 + - - -1.238087 + - -0.013362 + - -0.0 + - - 1.683513 + - -0.693473 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index 63a7383456..46d8739129 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -123,6 +123,30 @@ calculated_data: symbols: - Br - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.908542685031847 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.352945 + - - 0.0 + - 0.0 + - -1.480582 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index 01ca697ad1..1c51fc4f2e 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -149,6 +149,35 @@ calculated_data: - O - Br - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.703869466401333 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.450193 + - 0.122574 + - 0.0 + - - -0.388282 + - -0.007381 + - 0.0 + - - 1.729771 + - -0.803761 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index 04fe46e89d..c05bf38e76 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -265,6 +265,35 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.434550413402599 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.099258 + - 0.123373 + - 0.0 + - - -0.602828 + - -0.011799 + - 0.0 + - - 1.382382 + - -0.802347 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 950cc66f23..8600045ca2 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -265,6 +265,35 @@ calculated_data: - O - F - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.958002588036294 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.69426 + - 0.121507 + - 0.0 + - - -0.720367 + - -0.016745 + - 0.0 + - - 0.932477 + - -0.819786 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index b7cd953929..0de4cd43ee 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -219,6 +219,30 @@ calculated_data: symbols: - O - F + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.113823688352895 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.798332 + - - 0.0 + - 0.0 + - -0.710361 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index 21ac35539f..38d269d50a 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -220,6 +220,30 @@ calculated_data: symbols: - N - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 87.68440145363721 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.133521 + - - 0.0 + - 0.0 + - -0.911212 + isotopes: + - 14 + - 1 + symbols: + - N + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index d74cf3e1b6..cdadb3ec4b 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -250,7 +250,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 67.1063097853194 + value: 67.10630978531937 class: ThermoData xyz_dict: coords: @@ -312,6 +312,40 @@ calculated_data: - N - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.53394397327533 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.635213 + - 0.121444 + - 0.0 + - - -0.58726 + - 0.098444 + - -0.0 + - - 1.41733 + - -0.652644 + - -0.0 + - - -1.116707 + - -0.781855 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index 0ccc469c09..c429365952 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.822941701674244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.274967 + - -0.677569 + - -0.000257 + - - -1.0e-06 + - 0.124946 + - -5.0e-06 + - - -7.0e-06 + - 1.457371 + - -6.0e-05 + - - -1.274962 + - -0.67758 + - 0.000313 + - - 1.327046 + - -1.333828 + - -0.878652 + - - 1.327415 + - -1.333798 + - 0.878139 + - - 2.159691 + - -0.036074 + - -0.000454 + - - -0.923257 + - 2.028196 + - 0.000118 + - - 0.923238 + - 2.028204 + - -0.000287 + - - -2.159691 + - -0.036093 + - 0.00046 + - - -1.327405 + - -1.333881 + - -0.87803 + - - -1.327034 + - -1.33377 + - 0.878761 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index b1c6502d99..5c62b51fff 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -277,6 +277,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.378593555121792 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.158492 + - -0.119241 + - 0.0 + - - -0.047251 + - 0.021224 + - -0.0 + - - -1.214502 + - 0.010151 + - 0.0 + - - 1.82404 + - 0.635009 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -351,7 +385,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.987474383883928 + value: -27.98747438388392 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 74bbb907e5..98f3756e1a 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.680948381919768 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.655615 + - -1.400866 + - -2.5e-05 + - - -0.514364 + - 0.100234 + - -1.5e-05 + - - -1.585695 + - 0.905089 + - -3.2e-05 + - - 0.83175 + - 0.678122 + - 1.5e-05 + - - 1.982317 + - -0.000788 + - 3.4e-05 + - - -1.706643 + - -1.698164 + - -4.7e-05 + - - -0.174896 + - -1.843566 + - -0.88012 + - - -0.17493 + - -1.843575 + - 0.880084 + - - -2.597005 + - 0.512948 + - -5.4e-05 + - - -1.48212 + - 1.985552 + - -2.4e-05 + - - 0.864961 + - 1.766379 + - 2.1e-05 + - - 2.017012 + - -1.084883 + - 2.9e-05 + - - 2.938187 + - 0.510923 + - 5.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index 4665e6caa2..adee4a2fb6 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -357,6 +357,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.977109609254681 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 1.202979 + - - -0.0 + - 0.0 + - -0.105363 + - - 0.0 + - -0.0 + - -1.268784 + - - 0.938331 + - -0.0 + - 1.738607 + - - -0.938331 + - 0.0 + - 1.738607 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index c614aa788c..bdcfb6367a 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -449,13 +449,62 @@ calculated_data: - N - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.901190115616224 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.19759 + - -0.592505 + - -1.0e-06 + - - 1.221732 + - 0.02286 + - 1.0e-06 + - - 8.0e-06 + - 0.832375 + - 2.0e-06 + - - -1.221721 + - 0.022867 + - 0.0 + - - -2.197585 + - -0.59249 + - -3.0e-06 + - - -2.0e-06 + - 1.48491 + - -0.880943 + - - 4.0e-06 + - 1.484916 + - 0.880943 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.82587191605469 + value: 53.82587191605467 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index a4b56c273d..8601b07742 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.85696324630614 + value: -58.85696324630612 class: ThermoData xyz_dict: coords: @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.521974315648905 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.349884 + - -0.0 + - 0.985833 + - - 1.184377 + - -0.0 + - 0.306332 + - - 1.212734 + - -0.0 + - -1.080772 + - - -0.0 + - 0.0 + - -1.766771 + - - -1.212734 + - 0.0 + - -1.080772 + - - -1.184377 + - 0.0 + - 0.306332 + - - -2.349884 + - 0.0 + - 0.985833 + - - 0.0 + - -0.0 + - 1.028492 + - - 2.163699 + - -0.0 + - -1.597018 + - - 0.0 + - 0.0 + - -2.850085 + - - -2.163699 + - 0.0 + - -1.597018 + - - -0.0 + - -0.0 + - 2.109988 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index c796fb7c9e..6cfd0269cc 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -357,6 +357,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.51395538742031 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.6e-05 + - -3.0e-06 + - -1.3e-05 + - - -0.215165 + - -0.894623 + - -0.587822 + - - -0.533533 + - -0.052502 + - 0.951182 + - - 1.073708 + - 0.062518 + - 0.187899 + - - -0.325154 + - 0.884598 + - -0.551308 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 3e17f4f9e6..8a6fca64f1 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -365,7 +365,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.752295884716931 + value: -11.75229588471693 class: ThermoData xyz_dict: coords: @@ -403,13 +403,57 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.605761357866784 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.157008 + - -0.019371 + - -4.0e-05 + - - -0.669203 + - 0.087854 + - -0.000188 + - - 1.523824 + - -0.521718 + - 0.895914 + - - 1.523939 + - -0.522262 + - -0.895641 + - - 1.519243 + - 1.010167 + - -0.000328 + - - -0.913629 + - -1.235613 + - 0.000247 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.706383039052968 + value: -11.706383039052964 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 8fa5114fff..332a0d62da 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -311,6 +311,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.14089610736249 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.3e-05 + - -6.3e-05 + - -0.219991 + - - 0.337607 + - -0.934849 + - 0.320713 + - - -0.978337 + - 0.175071 + - 0.320807 + - - 0.640854 + - 0.75975 + - 0.320497 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index fc0932a252..a83a532ae3 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -357,6 +357,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.655875823597402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.581923 + - -0.031669 + - -0.0 + - - -0.670632 + - 0.158066 + - 0.0 + - - 1.247216 + - 0.83579 + - -0.0 + - - 1.077822 + - -1.010619 + - 0.0 + - - -1.17083 + - -0.735128 + - -0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 89eb1273c9..22d6ec3b5e 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -403,6 +403,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.18521242078858 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.656246 + - -0.021246 + - -1.5e-05 + - - -0.751175 + - 0.127537 + - -6.3e-05 + - - 1.028569 + - -0.54734 + - 0.891848 + - - 1.083052 + - 0.9855 + - -0.000183 + - - 1.028597 + - -0.547649 + - -0.891684 + - - -1.140393 + - -0.751435 + - 8.4e-05 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index 7aed832998..6a598298b8 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -357,6 +357,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.288699126805863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.502644 + - -1.7e-05 + - 1.4e-05 + - - 0.801155 + - 9.4e-05 + - -7.9e-05 + - - -1.045862 + - -0.668966 + - -0.778541 + - - -1.045963 + - 1.008667 + - -0.189959 + - - -1.045768 + - -0.33989 + - 0.96865 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index 8d136dd470..12326eaf2b 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -286,7 +286,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.417122164488371 + value: 7.41712216448837 class: ThermoData xyz_dict: coords: @@ -358,6 +358,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.0347394162245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.566214 + - 9.0e-06 + - -0.014766 + - - 0.795756 + - -2.0e-05 + - -0.004544 + - - -1.007531 + - -0.908726 + - -0.457911 + - - -0.870731 + - 0.000409 + - 1.053494 + - - -1.007499 + - 0.908423 + - -0.458597 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 7e1b05869b..6674d6d126 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -587,13 +587,77 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.99955515243613 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.183701 + - -0.615459 + - 0.110983 + - - 1.262491 + - 0.067645 + - -0.028421 + - - 0.070887 + - 0.924505 + - -0.207209 + - - -1.069604 + - 0.423754 + - 0.433539 + - - -1.563314 + - -0.777299 + - -0.137385 + - - -0.09029 + - 1.061034 + - -1.288767 + - - 0.278071 + - 1.906692 + - 0.228123 + - - -1.827436 + - -0.636524 + - -1.19601 + - - -2.460368 + - -1.043465 + - 0.423989 + - - -0.832598 + - -1.593238 + - -0.059463 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.665925348475152 + value: -13.665925348475149 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index a9e6f15ad7..eba81cb587 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -201,6 +201,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.686434026513432 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.523217 + - 1.3e-05 + - -9.0e-06 + - - 0.434739 + - 2.2e-05 + - 3.8e-05 + - - -1.853575 + - 0.50862 + - -0.902504 + - - -1.853618 + - 0.527282 + - 0.891696 + - - -1.853574 + - -1.035874 + - 0.010756 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 7f76ae2e2e..daecc25a67 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.66972057574897 + value: -56.669720575748954 class: ThermoData xyz_dict: coords: @@ -357,6 +357,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.23609253954606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.620109 + - -0.0 + - 3.5e-05 + - - -0.752652 + - 1.0e-06 + - -3.0e-05 + - - 0.991062 + - 0.893424 + - -0.515626 + - - 0.99099 + - -0.000122 + - 1.03162 + - - 0.991062 + - -0.893303 + - -0.515837 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index 90e2131d26..6570c90cc0 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -495,6 +495,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -85.41988943522331 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.358211 + - -0.400136 + - -0.000155 + - - 0.469904 + - 0.729217 + - -0.000535 + - - -0.835105 + - 0.429109 + - 0.000157 + - - -1.304064 + - -0.6755 + - 0.001038 + - - 1.195597 + - -1.015486 + - -0.888353 + - - 2.365271 + - 0.01565 + - -0.000823 + - - 1.1963 + - -1.014336 + - 0.888966 + - - -1.412237 + - 1.366613 + - -0.000218 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index ed317bfbf8..e81ebc3984 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -449,6 +449,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.292848636909724 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115114 + - -0.221588 + - -0.021132 + - - -0.022074 + - 0.615018 + - 0.030173 + - - -1.170715 + - -0.258612 + - 0.112622 + - - 1.967702 + - 0.465047 + - -0.028937 + - - 1.129274 + - -0.836232 + - -0.93107 + - - 1.174597 + - -0.871685 + - 0.859508 + - - -1.563618 + - -0.118283 + - -0.760826 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index 6dbc35af53..1b848ab285 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.42736789905695 + value: -26.427367899056946 class: ThermoData xyz_dict: coords: @@ -495,6 +495,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.45992058358567 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.457859 + - -1.249976 + - 0.000236 + - - -0.623327 + - -0.052878 + - 3.3e-05 + - - -1.63871 + - 0.58606 + - -6.4e-05 + - - 0.531792 + - 0.759763 + - -0.000122 + - - 1.752093 + - 0.007808 + - -1.0e-05 + - - 1.831856 + - -0.614869 + - 0.893632 + - - 1.831836 + - -0.615168 + - -0.893444 + - - 2.525094 + - 0.777577 + - -0.000147 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index 0bdc8878e1..38a51ed420 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -308,7 +308,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.663398080838824 + value: -13.663398080838821 class: ThermoData xyz_dict: coords: @@ -449,6 +449,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.43566921441382 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.631393 + - -0.131214 + - -8.7e-05 + - - 0.360901 + - 0.518747 + - -0.000458 + - - -0.684557 + - -0.443163 + - 0.000389 + - - -1.734914 + - 0.077814 + - 9.6e-05 + - - 2.184263 + - 0.171605 + - -0.893796 + - - 1.492964 + - -1.216204 + - 0.000758 + - - 2.184442 + - 0.172974 + - 0.893046 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index 5ed92c9847..3cd25cc352 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -289,7 +289,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.65620964857929 + value: -55.65620964857928 class: ThermoData xyz_dict: coords: @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.476045841296106 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.985656 + - -0.729139 + - -0.13634 + - - 1.327887 + - 0.603934 + - 0.230126 + - - -0.108042 + - 0.718457 + - -0.265965 + - - -0.888866 + - -0.278984 + - 0.359566 + - - -2.228381 + - -0.27503 + - -0.065429 + - - 1.410301 + - -1.565001 + - 0.269318 + - - 2.039749 + - -0.856017 + - -1.223688 + - - 3.004672 + - -0.789719 + - 0.257566 + - - 1.32813 + - 0.735428 + - 1.318687 + - - 1.90076 + - 1.439848 + - -0.189527 + - - -0.516192 + - 1.718502 + - -0.038688 + - - -0.145046 + - 0.596703 + - -1.363715 + - - -2.747148 + - -1.073229 + - 0.471596 + - - -2.31619 + - -0.460607 + - -1.148271 + - - -2.72644 + - 0.68293 + - 0.156111 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -912,7 +1001,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.697187562358764 + value: -56.69718756235876 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index cffa1e6b66..ac26bcda15 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -312,6 +312,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.336820824986155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0e-06 + - 7.1e-05 + - 0.0 + - - -0.950308 + - -0.515813 + - -0.0 + - - 0.028391 + - 1.081006 + - -0.0 + - - 0.921926 + - -0.564981 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -480,7 +514,7 @@ reference_data: CCCBDB: atomization_energy: class: ScalarQuantity - uncertainty: 0.7000000000000004 + uncertainty: 0.7000000000000005 uncertainty_type: +|- units: kJ/mol value: 1209.3 diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index eda5aa2674..8892c886ab 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.492569323343965 + value: 29.492569323343957 class: ThermoData xyz_dict: coords: @@ -403,6 +403,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.113260741071805 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.577883 + - -0.016757 + - -1.4e-05 + - - -0.821502 + - 0.160216 + - -4.7e-05 + - - 1.094313 + - -0.551528 + - -0.882748 + - - 1.09102 + - 0.974737 + - -0.000138 + - - 1.0943 + - -0.551301 + - 0.882865 + - - -1.215186 + - -0.794586 + - 7.0e-05 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index 8bca687f12..0893376bab 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -322,7 +322,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.04365072118473 + value: 43.04365072118472 class: ThermoData xyz_dict: coords: @@ -404,6 +404,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.445307205337016 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.623629 + - -0.01354 + - 7.2e-05 + - - -0.807711 + - 0.159502 + - 0.000785 + - - 0.96451 + - -0.583967 + - -0.880659 + - - 1.128886 + - 0.956839 + - 0.001648 + - - 0.964998 + - -0.587072 + - 0.878595 + - - -1.210458 + - -0.78698 + - -0.000811 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index c176496cc6..8d9cb108ce 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -449,6 +449,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.6701830386295085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.702075 + - 4.0e-06 + - 0.016526 + - - 0.754621 + - 1.2e-05 + - -0.13596 + - - -1.117169 + - 0.881136 + - -0.483547 + - - -1.072368 + - -4.4e-05 + - 1.055101 + - - -1.117167 + - -0.881084 + - -0.483627 + - - 1.14744 + - 0.809592 + - 0.334721 + - - 1.147442 + - -0.809611 + - 0.334648 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index c7e0bbc72c..9217ed078b 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.451134335609815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.230637 + - 6.0e-06 + - 0.052818 + - - -0.760982 + - 1.0e-06 + - -0.361013 + - - 0.055226 + - -1.197461 + - 0.158004 + - - 1.531117 + - -0.779935 + - -0.029102 + - - 1.531135 + - 0.779927 + - -0.028994 + - - 0.055224 + - 1.197472 + - 0.157994 + - - -2.754341 + - 0.883954 + - -0.32708 + - - -2.328103 + - 1.0e-05 + - 1.145172 + - - -2.754346 + - -0.883941 + - -0.327075 + - - -0.704764 + - -8.0e-06 + - -1.460013 + - - -0.166922 + - -1.342628 + - 1.223715 + - - -0.190568 + - -2.13562 + - -0.349278 + - - 2.173509 + - -1.194579 + - 0.752729 + - - 1.91692 + - -1.158735 + - -0.980914 + - - 1.917089 + - 1.158859 + - -0.98069 + - - 2.173424 + - 1.194437 + - 0.752993 + - - -0.166989 + - 1.342696 + - 1.223682 + - - -0.190528 + - 2.135609 + - -0.349348 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index b8821d4193..3a69f6b44a 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -357,6 +357,45 @@ calculated_data: - F - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -106.68867244684282 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.493723 + - - -1.099786 + - 0.0 + - -0.291216 + - - 1.099786 + - 0.0 + - -0.291216 + - - 0.0 + - -0.909094 + - 1.108666 + - - 0.0 + - 0.909094 + - 1.108666 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 3ac9eed77d..fd83c1ccaf 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -266,6 +266,35 @@ calculated_data: - C - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 95.21349141294368 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.115521 + - - -0.994449 + - 0.0 + - -0.308246 + - - 0.994449 + - 0.0 + - -0.308246 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index 445b108723..e19ba795de 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -182,7 +182,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.26506848945171 + value: 58.2650684894517 class: ThermoData xyz_dict: coords: @@ -284,7 +284,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.06460589885926 + value: 55.06460589885925 class: ThermoData xyz_dict: coords: @@ -312,6 +312,40 @@ calculated_data: - N - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.62617961621193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.497414 + - - -0.0 + - -0.0 + - -0.746391 + - - 0.934326 + - -0.0 + - 1.077506 + - - -0.934326 + - -0.0 + - 1.077506 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index af1ba1c0fd..f044080c36 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -220,6 +220,30 @@ calculated_data: symbols: - C - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.55362610653796 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.165296 + - - 0.0 + - 0.0 + - -0.96533 + isotopes: + - 12 + - 1 + symbols: + - C + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index 0ece93a04f..1504099ce0 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -311,6 +311,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 264.3147096369616 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9e-05 + - 0.000105 + - 0.0 + - - 0.076774 + - 1.09267 + - -0.0 + - - -0.984547 + - -0.479707 + - -0.0 + - - 0.907831 + - -0.612648 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index efaa5eb197..ac801d6e90 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -403,6 +403,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.77883238649514 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.027775 + - -0.205102 + - -2.0e-06 + - - -0.062064 + - 0.622808 + - -5.0e-06 + - - -1.222865 + - -0.292756 + - 8.0e-06 + - - 1.054313 + - -0.878755 + - -0.887027 + - - 1.95915 + - 0.406468 + - -1.2e-05 + - - 1.05432 + - -0.878738 + - 0.887036 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index 8c29723211..ba6bf4a639 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.679419016278946 + value: 5.679419016278945 class: ThermoData xyz_dict: coords: @@ -404,6 +404,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.2826805692137295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086736 + - -0.181374 + - -3.4e-05 + - - -0.162048 + - 0.546179 + - -0.000166 + - - -1.185115 + - -0.278235 + - 0.000207 + - - 1.141778 + - -0.801404 + - 0.897325 + - - 1.141645 + - -0.801959 + - -0.897017 + - - 1.871432 + - 0.577229 + - -0.000328 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index d5ae167bf6..8d0d9398db 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.841546270927598 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.775799 + - -0.299273 + - 0.178675 + - - -0.511405 + - 0.168299 + - -0.501663 + - - 1.099884 + - -0.534902 + - 0.049009 + - - 0.385033 + - 1.149323 + - 0.152835 + - - -1.633776 + - -0.369101 + - 1.260394 + - - -2.593423 + - 0.404663 + - -0.0215 + - - -2.081497 + - -1.282721 + - -0.189199 + - - -0.575463 + - 0.240307 + - -1.584622 + - - 0.878825 + - 1.898889 + - -0.457318 + - - 0.132041 + - 1.47575 + - 1.157387 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -785,7 +849,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.347890783401638 + value: 14.347890783401636 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index cd962af375..211be32afd 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -311,6 +311,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.34834169317722 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.096383 + - 0.61774 + - -0.0 + - - -0.0 + - 1.0e-06 + - 0.0 + - - -1.083168 + - 0.640632 + - -0.0 + - - -0.013216 + - -1.258366 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index 84260a0452..fe1941ab45 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -357,6 +357,45 @@ calculated_data: - O - O - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.3805750942134 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.11764 + - 0.571977 + - 0.0 + - - -0.148191 + - -0.038418 + - -0.0 + - - -0.144365 + - -1.249174 + - 0.0 + - - -1.060647 + - 0.735378 + - 0.0 + - - 1.718602 + - -0.192147 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index fa721b0729..396a5edd46 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -202,7 +202,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.914145753465462 + value: 19.91414575346546 class: ThermoData xyz_dict: coords: @@ -220,6 +220,30 @@ calculated_data: symbols: - N - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.118330821258894 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.613666 + - - 0.0 + - 0.0 + - -0.537562 + isotopes: + - 14 + - 16 + symbols: + - N + - O LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index 0655396c64..ec2d559625 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -220,6 +220,30 @@ calculated_data: symbols: - C - N + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 104.61325066060947 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.629296 + - - 0.0 + - 0.0 + - -0.540156 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 6bf17b56a4..7addf48f89 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -265,6 +265,35 @@ calculated_data: - N - O - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.483415947597976 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.465487 + - - -1.071078 + - 0.0 + - -0.204143 + - - 1.071078 + - 0.0 + - -0.204143 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index cd447d3060..51f8392362 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.014784211399333 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.286664 + - -1.085 + - 2.2e-05 + - - 1.719526 + - -1.0e-06 + - 0.0 + - - 2.286665 + - 1.084997 + - -2.1e-05 + - - 0.245056 + - -1.0e-06 + - -0.0 + - - -0.425421 + - -1.217901 + - 2.6e-05 + - - -1.815912 + - -1.209846 + - 2.6e-05 + - - -2.509307 + - 1.0e-06 + - -0.0 + - - -1.815911 + - 1.209847 + - -2.6e-05 + - - -0.42542 + - 1.217901 + - -2.6e-05 + - - 0.144943 + - -2.136624 + - 4.5e-05 + - - -2.357716 + - -2.149001 + - 4.6e-05 + - - -3.594084 + - 1.0e-06 + - -0.0 + - - -2.357714 + - 2.149002 + - -4.6e-05 + - - 0.144945 + - 2.136623 + - -4.5e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index ad23ac5d0c..40953aeed5 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -266,6 +266,35 @@ calculated_data: - N - O - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.22618955339831 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.322777 + - - -1.101927 + - 0.0 + - -0.14135 + - - 1.101927 + - 0.0 + - -0.14135 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 47c1d1efc9..f30503f746 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -449,6 +449,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.9236112311655 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.319814 + - 0.00865 + - 0.008085 + - - 0.179734 + - 0.007539 + - -0.003402 + - - 0.742018 + - 1.041412 + - -0.325285 + - - 0.724071 + - -1.037796 + - 0.313249 + - - -1.648831 + - -0.768157 + - -0.682309 + - - -1.635415 + - -0.245861 + - 1.019985 + - - -1.664037 + - 0.994929 + - -0.291822 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index 10b06235b8..dcbb1e1479 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -155,7 +155,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 228.2709176036789 + value: 228.27091760367887 class: ThermoData xyz_dict: coords: @@ -265,6 +265,35 @@ calculated_data: - O - N - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 228.91543424876505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.120931 + - - -0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.120931 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index a80a8cc1ff..3adc4be06b 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -284,7 +284,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.931437275263496 + value: 13.931437275263493 class: ThermoData xyz_dict: coords: @@ -312,6 +312,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.35794446338129 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.614589 + - -1.067811 + - -0.0 + - - -0.002042 + - 2.1e-05 + - 0.0 + - - 0.6144 + - 1.067928 + - -0.0 + - - -1.235101 + - -0.000152 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index 4abd230eaa..f8f1079584 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -265,6 +265,35 @@ calculated_data: - Cl - N - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.914409009479503 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.087757 + - -0.061579 + - 0.0 + - - -0.812541 + - 0.526008 + - 0.0 + - - -1.557843 + - -0.329345 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -300,7 +329,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.024167943080203 + value: 14.0241679430802 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index 6e0ee95153..39661edc51 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -265,6 +265,35 @@ calculated_data: - N - O - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.960507664431997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.557071 + - 0.160658 + - 0.0 + - - -0.627213 + - -0.038373 + - 0.0 + - - 1.063715 + - -0.781107 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index ff4cc101e6..c1800f1b1d 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -311,13 +311,47 @@ calculated_data: - O - O - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.749309103859737 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.164033 + - -0.522424 + - -0.0 + - - -1.056482 + - 0.256093 + - 0.0 + - - 1.084376 + - 0.070909 + - 0.0 + - - 0.913139 + - 1.036187 + - -0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.320122271366486 + value: -18.320122271366483 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index 8d480c0cac..90ce13eea5 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -236,6 +236,35 @@ calculated_data: - N - N - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.596644750588826 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -5.3e-05 + - 1.199819 + - - -0.0 + - 1.0e-06 + - 0.072075 + - - -0.0 + - 5.6e-05 + - -1.113696 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index fa9da07b19..7a5e72085e 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -312,6 +312,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.909009220243963 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.535845 + - -0.075974 + - -0.000238 + - - 0.736216 + - 0.020276 + - 0.000165 + - - -1.042756 + - 0.085425 + - -0.868847 + - - -1.043005 + - 0.081643 + - 0.868919 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index 4fc472855c..7351e6c558 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -311,6 +311,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.123526279011363 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.293982 + - -3.0e-06 + - 0.0 + - - -0.607876 + - 1.0e-06 + - -0.0 + - - -1.080993 + - 1.089442 + - 0.0 + - - -1.080997 + - -1.089439 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 33d33c5ec7..28d9915b07 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -123,7 +123,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.391080795228056 + value: 28.391080795228053 class: ThermoData xyz_dict: coords: @@ -393,7 +393,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.118058177395284 + value: -36.11805817739527 class: ThermoData xyz_dict: coords: @@ -495,6 +495,60 @@ calculated_data: - S - S - S + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.57555726614865 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.241591 + - -0.828725 + - 0.495003 + - - 2.171058 + - 0.999069 + - -0.495003 + - - 0.828725 + - 2.241591 + - 0.495002 + - - -0.999069 + - 2.171058 + - -0.495002 + - - -2.241591 + - 0.828725 + - 0.495003 + - - -2.171058 + - -0.999069 + - -0.495003 + - - -0.828725 + - -2.241591 + - 0.495002 + - - 0.999069 + - -2.171058 + - -0.495002 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 55b5a3a6a4..a74db19732 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.69554299830097 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.342613 + - 0.0 + - 1.704928 + - - 0.696863 + - 0.0 + - 0.53856 + - - 1.397268 + - 0.0 + - -0.656768 + - - 0.695973 + - -0.0 + - -1.861895 + - - -0.695973 + - -0.0 + - -1.861895 + - - -1.397268 + - -0.0 + - -0.656768 + - - -0.696863 + - -0.0 + - 0.53856 + - - -1.342613 + - 0.0 + - 1.704928 + - - 2.48052 + - 0.0 + - -0.62471 + - - 1.242624 + - -0.0 + - -2.797875 + - - -1.242624 + - -0.0 + - -2.797875 + - - -2.48052 + - -0.0 + - -0.62471 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index deef47e4ab..8a39035b7c 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.43548146206701 + value: -15.435481462067006 class: ThermoData xyz_dict: coords: @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.936949527734885 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000487 + - -1.06871 + - -0.003152 + - - -1.036847 + - -0.066223 + - -0.001374 + - - -0.000556 + - 1.077305 + - 0.000674 + - - 1.036846 + - -0.065215 + - -0.00136 + - - -1.672752 + - -0.133184 + - -0.893104 + - - -1.67277 + - -0.136365 + - 0.890098 + - - -0.00087 + - 1.708286 + - 0.890689 + - - -0.000859 + - 1.711465 + - -0.887078 + - - 1.672825 + - -0.134737 + - 0.890121 + - - 1.672828 + - -0.131557 + - -0.893081 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index df09b61083..cec14d48aa 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -449,6 +449,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.513851701366574 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.733527 + - -0.369774 + - -3.4e-05 + - - 5.0e-06 + - 0.852388 + - 2.0e-06 + - - -0.733575 + - -0.36974 + - 1.4e-05 + - - 1.272204 + - -0.593776 + - 0.919556 + - - 1.272144 + - -0.593758 + - -0.919664 + - - -1.272202 + - -0.593717 + - 0.91964 + - - -1.272263 + - -0.593698 + - -0.91958 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index a229f48dca..a0fd87c2bc 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -250,7 +250,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.43783828711999 + value: 37.43783828711997 class: ThermoData xyz_dict: coords: @@ -278,6 +278,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.46195098251689 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.257677 + - -0.13418 + - 0.0 + - - -0.021197 + - 0.04065 + - -0.0 + - - -1.194835 + - 0.005649 + - 0.0 + - - 2.117616 + - 0.507794 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index 42efd66742..88f4547201 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -265,6 +265,35 @@ calculated_data: - C - O - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 196.84433114771403 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 8.0e-06 + - 0.0 + - 0.51586 + - - -5.0e-06 + - 0.0 + - -0.590883 + - - 2.0e-05 + - 0.0 + - 1.612603 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 1288d08ff7..017715cd78 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -311,13 +311,47 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 148.49341006024449 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.0e-06 + - -7.7e-05 + - -0.071334 + - - -0.035591 + - -0.942233 + - 0.199953 + - - 0.833681 + - 0.440138 + - 0.200136 + - - -0.798123 + - 0.501762 + - 0.200124 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 147.0419456402588 + value: 147.04194564025875 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index c7d8675a79..2cfa3b01a5 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -213,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.143688248231259 + value: 8.143688248231255 class: ThermoData xyz_dict: coords: @@ -265,6 +265,35 @@ calculated_data: - F - O - F + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.228195843824153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.098551 + - 0.0 + - 0.264919 + - - -0.0 + - 0.0 + - -0.595911 + - - -1.098551 + - 0.0 + - 0.264919 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index 7a6d0d48c9..388599c66e 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -242,7 +242,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.2134689353768 + value: 34.213468935376795 class: ThermoData xyz_dict: coords: @@ -265,6 +265,35 @@ calculated_data: - O - O - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.46920005671598 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.075716 + - 0.0 + - 0.215673 + - - 0.0 + - -0.0 + - -0.431347 + - - -1.075716 + - 0.0 + - 0.215673 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index 850746f983..2d3cd7b805 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -249,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.901333260443575 + value: 3.901333260443574 class: ThermoData xyz_dict: coords: @@ -283,7 +283,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.11277793707438782 + value: -0.1127779370743878 class: ThermoData xyz_dict: coords: @@ -311,6 +311,40 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.831150711788101 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.51571 + - -0.301412 + - -0.121338 + - - 0.499598 + - 0.651499 + - 0.020263 + - - -1.067154 + - -0.130752 + - 0.001791 + - - 1.673513 + - -0.577904 + - 0.797597 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index a024fd067d..d9c9f87b72 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -357,6 +357,45 @@ calculated_data: - N - O - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.9435758650508862 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.289007 + - -0.473209 + - -1.0e-06 + - - 0.537142 + - 0.731252 + - 0.0 + - - -0.828067 + - 0.542317 + - 0.0 + - - -1.166118 + - -0.597896 + - -1.0e-06 + - - 0.564513 + - -1.14081 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index a57fbbf536..c42eb68c8c 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -633,6 +633,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.077511611059606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.168192 + - -0.753525 + - -0.0 + - - 1.196035 + - 0.646505 + - 0.0 + - - 9.4e-05 + - 1.366759 + - -0.0 + - - -1.195947 + - 0.646671 + - 0.0 + - - -1.168298 + - -0.753362 + - -0.0 + - - -0.000109 + - -1.564988 + - 0.0 + - - 2.153281 + - -1.243171 + - 0.0 + - - 2.147607 + - 1.187259 + - -0.0 + - - 0.00017 + - 2.456104 + - 0.0 + - - -2.147443 + - 1.187557 + - -0.0 + - - -2.153455 + - -1.242872 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -777,7 +846,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.82365675748332 + value: 58.823656757483306 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 468199253d..7f9b8fc2f3 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.400126858270042 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.852348 + - 0.029203 + - -0.0 + - - 1.126788 + - 1.217165 + - 0.0 + - - -0.265726 + - 1.195559 + - 1.0e-06 + - - -0.941051 + - -0.026145 + - 2.0e-06 + - - -0.220218 + - -1.22194 + - 1.0e-06 + - - 1.169221 + - -1.186777 + - 0.0 + - - -2.302124 + - -0.112262 + - 3.0e-06 + - - 2.936204 + - 0.049204 + - -1.0e-06 + - - 1.642947 + - 2.171709 + - -0.0 + - - -0.829295 + - 2.125228 + - 2.0e-06 + - - -0.763911 + - -2.159668 + - 1.0e-06 + - - 1.72309 + - -2.120026 + - -0.0 + - - -2.672511 + - 0.776377 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 59259edb6b..6de8cb724e 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -464,7 +464,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.96553457619339 + value: 27.965534576193388 class: ThermoData xyz_dict: coords: @@ -680,6 +680,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.743508786620418 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.780051 + - 4.0e-06 + - 0.0 + - - 1.083768 + - 1.223048 + - -0.0 + - - -0.290773 + - 1.237189 + - 0.0 + - - -1.050797 + - -3.0e-06 + - -0.0 + - - -0.290766 + - -1.237192 + - 0.0 + - - 1.083775 + - -1.223043 + - -0.0 + - - -2.301216 + - -7.0e-06 + - 0.0 + - - 2.864872 + - 7.0e-06 + - -0.0 + - - 1.641441 + - 2.154052 + - 0.0 + - - -0.858997 + - 2.160859 + - -0.0 + - - -0.858985 + - -2.160864 + - -0.0 + - - 1.641453 + - -2.154044 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 5bb70b119e..50d872d242 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -634,6 +634,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.29262562758521 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.22427 + - -0.77152 + - -0.0 + - - 1.211774 + - 0.630361 + - 0.0 + - - 4.0e-06 + - 1.320075 + - -0.0 + - - -1.211769 + - 0.630369 + - 0.0 + - - -1.224274 + - -0.771512 + - -0.0 + - - -4.0e-06 + - -1.396019 + - 0.0 + - - 2.159075 + - -1.32182 + - 0.0 + - - 2.150461 + - 1.176361 + - -0.0 + - - 8.0e-06 + - 2.404913 + - 0.0 + - - -2.150454 + - 1.176374 + - -0.0 + - - -2.159082 + - -1.321806 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -847,7 +916,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 92.62836617018665 + value: 92.62836617018664 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 3aa9895412..3beefdb33e 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -681,7 +681,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.87977909297738 + value: 10.879779092977376 class: ThermoData xyz_dict: coords: @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.279576886641276 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.259642 + - 0.260456 + - -0.000858 + - - 1.359029 + - 1.326324 + - -0.001044 + - - -0.00902 + - 1.090678 + - -0.000504 + - - -0.515203 + - -0.219178 + - 0.000238 + - - 0.404092 + - -1.278002 + - 0.000419 + - - 1.77557 + - -1.04429 + - -0.000122 + - - -1.951486 + - -0.527191 + - 0.000825 + - - -2.972904 + - 0.331921 + - 0.000713 + - - 3.328065 + - 0.448359 + - -0.001281 + - - 1.727583 + - 2.347083 + - -0.001613 + - - -0.69258 + - 1.932723 + - -0.000656 + - - 0.031429 + - -2.298234 + - 0.000991 + - - 2.465096 + - -1.882171 + - 3.2e-05 + - - -2.179653 + - -1.592032 + - 0.001414 + - - -3.997938 + - -0.020649 + - 0.001198 + - - -2.837928 + - 1.408363 + - 0.000141 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 47c42d6f85..8950a70e9c 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -633,6 +633,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 263.84306543375243 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.270795 + - -0.822037 + - 0.0 + - - 1.212382 + - 0.611606 + - -0.0 + - - 0.000124 + - 1.294587 + - 0.0 + - - -1.212262 + - 0.611833 + - -0.0 + - - -1.270944 + - -0.821798 + - 0.0 + - - -0.000108 + - -1.184127 + - -0.0 + - - 2.184673 + - -1.399123 + - -0.0 + - - 2.173233 + - 1.118691 + - 0.0 + - - 0.000226 + - 2.378146 + - -0.0 + - - -2.173018 + - 1.119099 + - 0.0 + - - -2.18493 + - -1.398712 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index d8987de800..73530fa8ea 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -48.93616800446043 + value: -48.93616800446042 class: ThermoData xyz_dict: coords: @@ -311,6 +311,40 @@ calculated_data: - O - Cl - Cl + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.92999136146209 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.501673 + - - 0.0 + - 0.0 + - 1.67659 + - - -1.456295 + - 0.0 + - -0.488 + - - 1.456295 + - 0.0 + - -0.488 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index b2366aaab8..90bd7ae33c 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -909,13 +909,112 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.917340011476181 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.377888 + - -0.060679 + - 0.31505 + - - 0.805891 + - 1.179412 + - -0.20746 + - - -0.658758 + - 1.293836 + - 0.227715 + - - -1.455575 + - 0.064084 + - -0.231942 + - - -0.769956 + - -1.230942 + - 0.227709 + - - 0.699052 + - -1.245666 + - -0.207466 + - - 2.366559 + - -0.104234 + - 0.094998 + - - 0.853029 + - 1.234038 + - -1.313953 + - - 1.387209 + - 2.022527 + - 0.181413 + - - -1.096898 + - 2.212547 + - -0.178023 + - - -0.694178 + - 1.367864 + - 1.321417 + - - -2.484531 + - 0.109398 + - 0.141727 + - - -1.520527 + - 0.066968 + - -1.329208 + - - -1.287121 + - -2.107586 + - -0.17807 + - - -0.81179 + - -1.301637 + - 1.321408 + - - 1.204056 + - -2.136616 + - 0.181343 + - - 0.741125 + - -1.304164 + - -1.31396 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.554192313562565 + value: -15.554192313562561 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index ad56793562..572f860791 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -357,6 +357,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 128.01814527668654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115853 + - -3.0e-06 + - -4.0e-06 + - - -0.205645 + - 0.0 + - -1.0e-06 + - - -1.491699 + - 3.0e-06 + - 2.0e-06 + - - 1.693086 + - 0.924388 + - -6.0e-06 + - - 1.693082 + - -0.924396 + - -6.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index c63b25de98..74ceca3898 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -59.77462628005088 + value: -59.77462628005087 class: ThermoData xyz_dict: coords: @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.46770572241508 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.96997 + - -0.037595 + - 0.08308 + - - 0.675063 + - 0.751596 + - -0.096606 + - - -0.564065 + - -0.142603 + - -0.044812 + - - -1.744145 + - 0.528986 + - 0.124197 + - - -0.516559 + - -1.352724 + - -0.144114 + - - 2.027543 + - -0.845731 + - -0.648885 + - - 2.016288 + - -0.493595 + - 1.075795 + - - 2.840443 + - 0.613336 + - -0.037839 + - - 0.670878 + - 1.262259 + - -1.06939 + - - 0.584303 + - 1.541934 + - 0.658649 + - - -2.600514 + - 0.004401 + - 0.051433 + - - -1.793874 + - 1.532318 + - 0.097223 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index d2cffb2550..c947346180 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -570,7 +570,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.991275365397478 + value: -25.99127536539747 class: ThermoData xyz_dict: coords: @@ -633,6 +633,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.29202838390969 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.276281 + - -0.260685 + - -6.8e-05 + - - 0.0 + - 0.585314 + - -2.7e-05 + - - -1.27628 + - -0.260685 + - 8.5e-05 + - - 1.321185 + - -0.907893 + - -0.883362 + - - 1.321278 + - -0.907838 + - 0.883261 + - - 2.174368 + - 0.365224 + - -0.000135 + - - 5.3e-05 + - 1.245781 + - 0.876222 + - - -5.3e-05 + - 1.245706 + - -0.876333 + - - -2.174367 + - 0.365224 + - 0.000102 + - - -1.321279 + - -0.90791 + - -0.883192 + - - -1.321183 + - -0.907821 + - 0.883432 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 40284293ab..5e0a7441a2 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -541,13 +541,72 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.03611482357373 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.231918 + - -0.160744 + - -7.0e-06 + - - -0.136605 + - 0.452902 + - -2.1e-05 + - - -1.281642 + - -0.222227 + - 1.8e-05 + - - 1.182401 + - -1.253501 + - 4.0e-05 + - - 1.807929 + - 0.15522 + - 0.878721 + - - 1.807915 + - 0.155147 + - -0.87877 + - - -0.166012 + - 1.542118 + - -6.8e-05 + - - -2.243384 + - 0.279685 + - 5.0e-06 + - - -1.302765 + - -1.308796 + - 6.5e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.7024925831785063 + value: 2.7024925831785054 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index db3e12abb5..ce7e02d8b2 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.369661620361825 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.436599 + - -0.504867 + - -5.0e-06 + - - 0.540669 + - 0.730461 + - -0.000232 + - - -0.937801 + - 0.419575 + - 0.000316 + - - -1.406914 + - -0.689927 + - 0.000901 + - - 1.245244 + - -1.123881 + - 0.880307 + - - 1.244761 + - -1.124555 + - -0.879738 + - - 2.492069 + - -0.22025 + - -0.000404 + - - 0.733169 + - 1.375333 + - -0.870701 + - - 0.733669 + - 1.376015 + - 0.86962 + - - -1.597557 + - 1.318472 + - 0.00014 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 061bd5b978..500dde4402 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -588,6 +588,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.514730477872057 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.228035 + - -0.240019 + - -0.038524 + - - -0.083936 + - 0.551927 + - 0.03707 + - - -1.301981 + - -0.303267 + - -0.028048 + - - 1.290251 + - -0.971262 + - 0.774802 + - - 2.096827 + - 0.420765 + - 0.039203 + - - 1.301731 + - -0.788026 + - -0.983167 + - - -0.086219 + - 1.141923 + - 0.972289 + - - -0.113014 + - 1.30361 + - -0.764082 + - - -2.266942 + - 0.116625 + - -0.288359 + - - -1.27939 + - -1.32638 + - 0.332519 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index 5e9e680725..4cac5d593f 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -273,7 +273,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.206702441053512 + value: -15.20670244105351 class: ThermoData xyz_dict: coords: @@ -529,7 +529,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.68275522261623 + value: -26.682755222616223 class: ThermoData xyz_dict: coords: @@ -587,13 +587,77 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.314923054590842 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.507774 + - 0.098841 + - 0.147721 + - - -0.148739 + - -0.044037 + - -0.486142 + - - 1.04594 + - 0.613242 + - 0.05812 + - - 0.828621 + - -0.785973 + - 0.247897 + - - -1.414259 + - 0.334111 + - 1.211498 + - - -2.079373 + - -0.830153 + - 0.051495 + - - -2.078664 + - 0.896907 + - -0.339284 + - - -0.151701 + - -0.266166 + - -1.555007 + - - 0.956903 + - 1.225298 + - 0.955324 + - - 1.874009 + - 0.87511 + - -0.599498 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.69653812335414 + value: -25.696538123354134 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index aa1c638615..0387d5f860 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.62174413405966 + value: 51.62174413405965 class: ThermoData xyz_dict: coords: @@ -449,6 +449,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.999218183565986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.233446 + - -0.000111 + - 0.000117 + - - -0.221518 + - -5.2e-05 + - 4.2e-05 + - - -1.422976 + - -7.0e-06 + - -2.5e-05 + - - 1.629384 + - -0.100012 + - 1.016415 + - - 1.629496 + - 0.929939 + - -0.421501 + - - 1.629435 + - -0.830309 + - -0.594504 + - - -2.484442 + - 3.3e-05 + - -8.5e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index 623ef24d40..0a2820da09 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -633,6 +633,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.238962740401263 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.139679 + - 0.721044 + - -0.0 + - - 0.000245 + - 1.418292 + - 0.0 + - - -1.139439 + - 0.721453 + - -0.0 + - - -1.195715 + - -0.67025 + - 0.0 + - - -0.000257 + - -1.381678 + - -0.0 + - - 1.195457 + - -0.670678 + - -0.0 + - - 2.057026 + - 1.305593 + - 0.0 + - - -2.056577 + - 1.30633 + - 0.0 + - - -2.153852 + - -1.178177 + - -0.0 + - - -0.000451 + - -2.466823 + - 0.0 + - - 2.153412 + - -1.178949 + - -0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 4c96382a79..69e7717589 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -687,6 +687,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.4288806733536981 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.00193 + - -1.172335 + - -0.348687 + - - -1.160927 + - -0.451233 + - 0.171252 + - - -0.779801 + - 1.025946 + - -0.057776 + - - 0.776558 + - 1.028464 + - -0.057734 + - - 1.162457 + - -0.447485 + - 0.171251 + - - 0.003503 + - -2.14665 + - -0.06698 + - - -2.071885 + - -0.746835 + - -0.35879 + - - -1.329706 + - -0.629007 + - 1.249688 + - - -1.16256 + - 1.374581 + - -1.020138 + - - -1.201339 + - 1.673549 + - 0.714836 + - - 1.195953 + - 1.67739 + - 0.714934 + - - 1.158242 + - 1.378389 + - -1.020056 + - - 1.331825 + - -0.62474 + - 1.249681 + - - 2.074359 + - -0.740129 + - -0.358809 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index c52ad2c0b0..87c6706086 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.88720676952177 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.293995 + - -0.599396 + - 0.621408 + - - -1.615004 + - 0.181154 + - -0.50079 + - - -0.091165 + - 1.048019 + - 0.025038 + - - 1.086749 + - -0.30335 + - -0.112287 + - - 2.486771 + - 0.07674 + - 0.325214 + - - 0.782921 + - -1.401723 + - -0.504378 + - - -3.207892 + - -1.073444 + - 0.246137 + - - -2.565534 + - 0.053531 + - 1.455537 + - - -1.63316 + - -1.385063 + - 0.994547 + - - -1.318006 + - -0.480946 + - -1.316604 + - - -2.264031 + - 0.963115 + - -0.902741 + - - 2.622438 + - 1.157492 + - 0.398053 + - - 3.206412 + - -0.346541 + - -0.379908 + - - 2.677105 + - -0.367921 + - 1.307791 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index 21e0f9c17c..2d0cb51080 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -909,13 +909,112 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.80375947137826 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.611866 + - -1.295596 + - 0.752934 + - - 1.321301 + - -0.166748 + - -0.236474 + - - 2.525899 + - 0.748052 + - -0.465811 + - - -0.102635 + - 0.866758 + - 0.322298 + - - -1.472922 + - -0.179184 + - -0.179689 + - - -1.327141 + - -1.231685 + - -0.749955 + - - -2.827002 + - 0.388948 + - 0.196983 + - - 0.740975 + - -1.94333 + - 0.870028 + - - 2.443215 + - -1.90732 + - 0.382871 + - - 1.891978 + - -0.899418 + - 1.734127 + - - 0.984257 + - -0.596168 + - -1.183263 + - - 2.841926 + - 1.234414 + - 0.463161 + - - 3.370459 + - 0.155233 + - -0.833188 + - - 2.307731 + - 1.526558 + - -1.201544 + - - -3.217715 + - -0.178545 + - 1.048273 + - - -2.775804 + - 1.443847 + - 0.473005 + - - -3.514606 + - 0.252015 + - -0.641376 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.44047259423918 + value: -58.44047259423917 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index b82d622cd6..b84ff0317d 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -609,7 +609,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -206.40448287331725 + value: -206.4044828733172 class: ThermoData xyz_dict: coords: @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -197.6189512983254 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.690281 + - -0.197865 + - 0.474796 + - - -1.535393 + - -0.08052 + - -0.214709 + - - -1.242351 + - -0.803774 + - -1.132685 + - - -0.699222 + - 1.072536 + - 0.299049 + - - 0.698577 + - 1.07025 + - -0.307926 + - - 1.535025 + - -0.078413 + - 0.215134 + - - 1.242073 + - -0.794412 + - 1.138808 + - - 2.690041 + - -0.200912 + - -0.473261 + - - -3.166196 + - -0.945732 + - 0.083354 + - - -1.226441 + - 2.001871 + - 0.055838 + - - -0.656758 + - 1.007788 + - 1.38919 + - - 1.225574 + - 2.001653 + - -0.072266 + - - 0.65611 + - 0.996655 + - -1.397507 + - - 3.16612 + - -0.945498 + - -0.075808 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index b3546399aa..aa9ad1f381 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.092779684372054 + value: 54.09277968437204 class: ThermoData xyz_dict: coords: @@ -401,7 +401,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.86455758280307 + value: 61.864557582803066 class: ThermoData xyz_dict: coords: @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.88214285226266 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.973321 + - -0.203542 + - 9.0e-05 + - - 1.878445 + - 0.164302 + - 8.8e-05 + - - 0.485776 + - 0.603609 + - 8.3e-05 + - - -0.485774 + - -0.603605 + - 8.3e-05 + - - -1.878442 + - -0.164297 + - 8.8e-05 + - - -2.973319 + - 0.203547 + - 9.0e-05 + - - 0.305905 + - 1.228854 + - -0.879878 + - - 0.305899 + - 1.228858 + - 0.880039 + - - -0.305897 + - -1.228854 + - 0.880039 + - - -0.305903 + - -1.228849 + - -0.879878 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 0ac498bd4d..9256bda720 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -202,7 +202,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.329362357936727 + value: 28.32936235793672 class: ThermoData xyz_dict: coords: @@ -220,6 +220,30 @@ calculated_data: symbols: - S - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.519485158618377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.082848 + - - 0.0 + - 0.0 + - -1.267219 + isotopes: + - 32 + - 1 + symbols: + - S + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index ce3f60d5ed..a10213378b 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -294.56344428904106 + value: -294.563444289041 class: ThermoData xyz_dict: coords: @@ -449,6 +449,55 @@ calculated_data: - F - F - F + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -295.17444112588566 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - -0.0 + - - -0.549214 + - -1.236468 + - 0.807584 + - - -1.447707 + - 0.621045 + - -0.033676 + - - 0.29188 + - 0.753756 + - 1.352543 + - - 1.447707 + - -0.621045 + - 0.033676 + - - -0.29188 + - -0.753756 + - -1.352543 + - - 0.549214 + - 1.236468 + - -0.807584 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index 5c93b7c0bc..ec3d213ecd 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -184,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.45899654413313 + value: -60.458996544133115 class: ThermoData xyz_dict: coords: @@ -265,6 +265,35 @@ calculated_data: - O - S - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -75.15716479862105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.244372 + - -0.0 + - 0.363842 + - - 0.0 + - 0.0 + - -0.365881 + - - -1.244372 + - -0.0 + - 0.363842 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 20d6df6321..453ff124b8 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -220,6 +220,30 @@ calculated_data: symbols: - S - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.447265869662998 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.501813 + - - 0.0 + - 0.0 + - -0.995009 + isotopes: + - 32 + - 16 + symbols: + - S + - O LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index 687412ee0d..0ca5223c11 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -277,13 +277,47 @@ calculated_data: - O - O - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -98.23546646471416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - -1.2e-05 + - - -0.0 + - 0.0 + - -1.431924 + - - -1.240076 + - 0.0 + - 0.71594 + - - 1.240076 + - 0.0 + - 0.71594 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -98.52544791702161 + value: -98.52544791702158 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index f90d37e8c9..d7490f38df 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -449,6 +449,55 @@ calculated_data: - O - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -174.78148647384774 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.048438 + - -0.66525 + - 0.850085 + - - -1.0e-06 + - 7.0e-06 + - -0.157274 + - - -0.638152 + - 1.088676 + - -0.821635 + - - 1.048449 + - 0.665176 + - 0.85013 + - - 0.638143 + - -1.088605 + - -0.821736 + - - -1.710643 + - 0.002177 + - 1.083059 + - - 1.710656 + - -0.00227 + - 1.083039 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 7851f7dab6..57a08c5ea3 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -357,6 +357,45 @@ calculated_data: - Cl - Cl - O + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -86.94335200963312 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-06 + - -1.188739 + - -1.256804 + - - -1.0e-06 + - -0.514471 + - -1.0e-06 + - - -1.579524 + - 0.809184 + - 1.0e-06 + - - 1.579525 + - 0.809181 + - 3.0e-06 + - - -2.0e-06 + - -1.188743 + - 1.256799 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index 0b03d47de9..4067200982 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -357,6 +357,45 @@ calculated_data: - Cl - Cl - Cl + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.446605772945542 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-05 + - 0.000101 + - 2.5e-05 + - - 0.618494 + - -1.210313 + - 1.155862 + - - -1.378145 + - 0.868182 + - 0.728472 + - - 1.294787 + - 1.163017 + - -0.393115 + - - -0.535157 + - -0.820674 + - -1.491112 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index 90031723c5..526422ee59 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -175.6209286903142 + value: -175.62092869031414 class: ThermoData xyz_dict: coords: @@ -403,6 +403,50 @@ calculated_data: - F - F - F + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -162.774003416854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.661756 + - 3.0e-06 + - 0.0 + - - -0.661735 + - 1.4e-05 + - 0.0 + - - -1.38337 + - -1.09845 + - 0.0 + - - -1.383353 + - 1.098489 + - 0.0 + - - 1.383375 + - -1.098472 + - 0.0 + - - 1.383392 + - 1.098467 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index f060fd2596..08c7d24144 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -223.7431993916044 + value: -223.74319939160435 class: ThermoData xyz_dict: coords: @@ -357,6 +357,45 @@ calculated_data: - F - F - F + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -223.49504413506293 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-06 + - -1.0e-06 + - 2.0e-06 + - - -0.163362 + - 0.274013 + - -1.282344 + - - -0.927077 + - 0.623882 + - 0.705322 + - - -0.105751 + - -1.303587 + - 0.188827 + - - 1.196199 + - 0.405691 + - 0.388204 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 6d8dfe4951..5b90f81532 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -775,7 +775,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.43190795671569 + value: -27.431907956715683 class: ThermoData xyz_dict: coords: @@ -863,13 +863,107 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.87390687761153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.278423 + - -0.127502 + - 0.218943 + - - -0.88474 + - -0.225224 + - -0.394509 + - - -0.033153 + - -1.382924 + - 0.141143 + - - 1.429109 + - -1.061202 + - -0.177325 + - - 1.674502 + - 0.378563 + - 0.291268 + - - 0.11961 + - 1.304304 + - -0.066986 + - - -2.856543 + - -1.030564 + - -0.010562 + - - -2.219645 + - -0.019368 + - 1.306134 + - - -2.831332 + - 0.729612 + - -0.176389 + - - -0.976113 + - -0.317469 + - -1.481969 + - - -0.16971 + - -1.460287 + - 1.227234 + - - -0.352478 + - -2.334524 + - -0.298714 + - - 2.121552 + - -1.757169 + - 0.308047 + - - 1.595953 + - -1.130886 + - -1.25831 + - - 2.505155 + - 0.856563 + - -0.231354 + - - 1.873423 + - 0.419267 + - 1.365505 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.74804384322081 + value: -26.748043843220803 class: ThermoData xyz_dict: coords: @@ -963,7 +1057,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.699434681962575 + value: -12.699434681962574 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index 2902e100dd..6c4adf99bb 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.68402304938089 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.178683 + - -0.770309 + - 0.202882 + - - 1.256368 + - 0.69805 + - -0.223287 + - - -0.003366 + - 1.4482 + - 0.233894 + - - -1.259623 + - 0.692199 + - -0.22322 + - - -1.175103 + - -0.775793 + - 0.202931 + - - 0.003239 + - -1.399486 + - -0.279894 + - - 2.018444 + - -1.346731 + - -0.196686 + - - 1.216392 + - -0.839916 + - 1.305108 + - - 2.161487 + - 1.156405 + - 0.191829 + - - 1.339244 + - 0.743291 + - -1.316305 + - - -0.005765 + - 2.474678 + - -0.147774 + - - -0.003504 + - 1.520266 + - 1.330541 + - - -2.16684 + - 1.146344 + - 0.191946 + - - -1.342765 + - 0.737062 + - -1.316233 + - - -2.01219 + - -1.356105 + - -0.196618 + - - -1.212449 + - -0.845592 + - 1.305157 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index 5691989f86..c60fb12929 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -493,7 +493,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.891886976326372 + value: -3.8918869763263713 class: ThermoData xyz_dict: coords: @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.018448662618788 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.713664 + - 2.7e-05 + - -0.165149 + - - 0.982071 + - 1.282578 + - 0.257283 + - - -0.425999 + - 1.383182 + - -0.334546 + - - -1.511601 + - -2.1e-05 + - 0.174553 + - - -0.425958 + - -1.383189 + - -0.334555 + - - 0.982108 + - -1.282548 + - 0.257275 + - - 2.723955 + - 4.1e-05 + - 0.258899 + - - 1.83796 + - 3.2e-05 + - -1.257528 + - - 0.915171 + - 1.326433 + - 1.350916 + - - 1.562835 + - 2.156927 + - -0.064029 + - - -0.383925 + - 1.415559 + - -1.429496 + - - -0.934251 + - 2.290584 + - 0.002049 + - - -0.934184 + - -2.290609 + - 0.002034 + - - -0.383884 + - -1.415558 + - -1.429505 + - - 0.91521 + - -1.326411 + - 1.350907 + - - 1.562898 + - -2.156878 + - -0.064042 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index 2f42ce48b8..c6c67b34a5 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -863,13 +863,107 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.616478589368278 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.479357 + - 0.196398 + - 0.050428 + - - -1.015575 + - 0.008151 + - -0.354666 + - - -0.122225 + - 1.17678 + - 0.089486 + - - 1.61774 + - 0.57191 + - 0.030669 + - - 1.123018 + - -1.203458 + - -0.106726 + - - -0.368639 + - -1.25551 + - 0.231681 + - - -2.580245 + - 0.254667 + - 1.140282 + - - -2.895696 + - 1.1159 + - -0.37345 + - - -3.09531 + - -0.638904 + - -0.298375 + - - -0.956823 + - -0.061136 + - -1.449331 + - - -0.220066 + - 2.047104 + - -0.562961 + - - -0.362851 + - 1.484481 + - 1.111986 + - - 1.313752 + - -1.547384 + - -1.126761 + - - 1.733375 + - -1.79629 + - 0.576908 + - - -0.503991 + - -1.260089 + - 1.320482 + - - -0.831019 + - -2.168097 + - -0.160754 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.349000646521453 + value: -26.34900064652145 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index 23963e873f..03021246cf 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -573,7 +573,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -50.02800949090947 + value: -50.028009490909454 class: ThermoData xyz_dict: coords: @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.46125211107093 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.003375 + - -1.250339 + - -0.005665 + - - -1.164673 + - -0.43114 + - 0.126138 + - - -0.73241 + - 0.997715 + - -0.224135 + - - 0.736347 + - 0.993047 + - 0.225625 + - - 1.161937 + - -0.435983 + - -0.132186 + - - -1.539648 + - -0.487226 + - 1.159644 + - - -1.947544 + - -0.817988 + - -0.535966 + - - -1.340272 + - 1.757811 + - 0.272473 + - - -0.79903 + - 1.163243 + - -1.304937 + - - 1.347822 + - 1.752872 + - -0.266942 + - - 0.803716 + - 1.152568 + - 1.307285 + - - 1.942539 + - -0.830147 + - 0.528291 + - - 1.537288 + - -0.488298 + - -1.165742 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 7d4fa6fd83..beba043f8a 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.307611806113783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.278669 + - -0.716112 + - 0.273261 + - - 1.278705 + - 0.716107 + - -0.273226 + - - -0.058841 + - 1.343316 + - 0.134532 + - - -1.319605 + - 1.6e-05 + - -0.000104 + - - -0.058848 + - -1.343302 + - -0.134624 + - - 1.357486 + - -0.694003 + - 1.366233 + - - 2.121502 + - -1.302603 + - -0.107479 + - - 2.121511 + - 1.302585 + - 0.107594 + - - 1.357626 + - 0.693996 + - -1.366191 + - - -0.032281 + - 1.703981 + - 1.166259 + - - -0.351949 + - 2.171034 + - -0.513798 + - - -0.352029 + - -2.171017 + - 0.513677 + - - -0.032196 + - -1.703966 + - -1.166349 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index cc6ed42bd0..afbb732ce3 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -141,7 +141,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.411643010162914 + value: 15.41164301016291 class: ThermoData xyz_dict: coords: @@ -1047,6 +1047,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.427781625287888 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.42117 + - -0.212863 + - 0.365374 + - - 1.158093 + - 0.431928 + - 0.039727 + - - 1.305414 + - 1.661865 + - -0.735107 + - - 9.0e-06 + - -0.307519 + - -8.1e-05 + - - 1.9e-05 + - -1.985096 + - -0.000214 + - - -1.158084 + - 0.431921 + - -0.039771 + - - -2.421153 + - -0.212834 + - -0.365521 + - - -1.30542 + - 1.661732 + - 0.73526 + - - 3.120388 + - 0.556402 + - 0.709689 + - - 2.85568 + - -0.725496 + - -0.50296 + - - 2.272075 + - -0.950215 + - 1.152642 + - - 2.096567 + - 1.528194 + - -1.483964 + - - 1.578287 + - 2.515511 + - -0.102779 + - - 0.378804 + - 1.890653 + - -1.259252 + - - -2.855656 + - -0.725612 + - 0.502731 + - - -3.120381 + - 0.556477 + - -0.709713 + - - -2.272049 + - -0.950059 + - -1.152906 + - - -0.378813 + - 1.890448 + - 1.259441 + - - -2.096572 + - 1.527931 + - 1.484095 + - - -1.578304 + - 2.515475 + - 0.103068 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index 4acb2e5f73..bd27a31d3f 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.6826071033979 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.10735 + - -0.021276 + - 0.0 + - - -0.338685 + - 0.12605 + - -1.15345 + - - -1.329724 + - -0.145348 + - -0.0 + - - -0.338685 + - 0.12605 + - 1.15345 + - - -0.408362 + - 1.134737 + - -1.566643 + - - -0.331763 + - -0.599107 + - -1.9679 + - - -1.642826 + - -1.192305 + - 0.0 + - - -2.228033 + - 0.479439 + - -0.0 + - - -0.408362 + - 1.134737 + - 1.566643 + - - -0.331763 + - -0.599107 + - 1.9679 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 92185d8236..2ab08d65fa 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -449,6 +449,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.176987219898528 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.805146 + - -0.740837 + - -4.6e-05 + - - 0.80536 + - 0.740653 + - -2.3e-05 + - - -0.868548 + - 0.00015 + - 0.00013 + - - 1.080058 + - -1.256499 + - 0.914142 + - - 1.079878 + - -1.256471 + - -0.914304 + - - 1.080241 + - 1.256235 + - -0.914265 + - - 1.080421 + - 1.256208 + - 0.914181 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index f8a1860f88..b567cf0072 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.623946215976844 + value: 6.623946215976843 class: ThermoData xyz_dict: coords: @@ -370,7 +370,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.728204299941545 + value: -9.728204299941543 class: ThermoData xyz_dict: coords: @@ -482,6 +482,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.5364357139747024 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.235 + - -1.104201 + - -0.000776 + - - 0.272869 + - 0.061694 + - 0.00411 + - - -1.372859 + - -0.115273 + - -0.015405 + - - 0.866871 + - 1.269016 + - 0.007493 + - - 2.018479 + - -0.972594 + - 0.754969 + - - 1.726921 + - -1.174747 + - -0.978446 + - - 0.703147 + - -2.033803 + - 0.188331 + - - 0.294727 + - 2.097998 + - -0.012326 + - - 1.868711 + - 1.371849 + - 0.015846 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index ea0e6d2b83..6e3cf2c745 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -541,6 +541,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.103323744227929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.196331 + - 1.0e-06 + - 0.0 + - - -0.004814 + - 1.24015 + - 0.0 + - - -1.264623 + - 0.712982 + - -0.0 + - - -1.264622 + - -0.712984 + - 0.0 + - - -0.004811 + - -1.24015 + - -0.0 + - - 0.291586 + - 2.277858 + - -0.0 + - - -2.163445 + - 1.316515 + - 0.0 + - - -2.163443 + - -1.316519 + - -0.0 + - - 0.29159 + - -2.277857 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index f0511e19ed..4ea3cb1777 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.49252012304477 + value: 11.492520123044766 class: ThermoData xyz_dict: coords: @@ -495,6 +495,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.3719975524636117 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.047601 + - -1.145969 + - 0.061795 + - - -0.314461 + - 1.0e-06 + - -3.0e-06 + - - -1.047619 + - 1.145958 + - -0.061806 + - - 1.354523 + - 1.4e-05 + - 4.0e-06 + - - -2.0036 + - -1.153079 + - -0.260747 + - - -0.528612 + - -2.001055 + - -0.04989 + - - -2.00362 + - 1.153053 + - 0.260728 + - - -0.528645 + - 2.001053 + - 0.049883 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index 7ee2900b49..006235a452 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.596022332186927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.902324 + - 0.005747 + - 0.009411 + - - 1.197464 + - 1.204568 + - -0.068065 + - - -0.194758 + - 1.198026 + - -0.080632 + - - -0.909928 + - -0.001443 + - -0.013714 + - - -0.189852 + - -1.19745 + - 0.059619 + - - 1.202499 + - -1.19674 + - 0.072508 + - - -2.41923 + - -0.003271 + - 0.002493 + - - 2.987197 + - 0.008414 + - 0.016055 + - - 1.732032 + - 2.147537 + - -0.12321 + - - -0.736445 + - 2.137492 + - -0.145267 + - - -0.727661 + - -2.14024 + - 0.105157 + - - 1.740938 + - -2.137507 + - 0.127576 + - - -2.826805 + - 0.844013 + - -0.556846 + - - -2.823294 + - -0.922653 + - -0.431303 + - - -2.806137 + - 0.069007 + - 1.026688 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index a8f2c777a3..d88245178f 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -312,6 +312,40 @@ calculated_data: - Cl - Cl - Cl + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.174442344097692 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1e-05 + - 9.9e-05 + - -0.269024 + - - 0.08508 + - -1.693598 + - 0.037766 + - - -1.50933 + - 0.773262 + - 0.037892 + - - 1.424218 + - 0.920607 + - 0.03788 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index c880763315..3ac34675fc 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -216,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.71662165239056 + value: -111.71662165239053 class: ThermoData xyz_dict: coords: @@ -250,7 +250,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -120.87071325890645 + value: -120.87071325890642 class: ThermoData xyz_dict: coords: @@ -312,6 +312,40 @@ calculated_data: - F - F - F + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -114.07757106740166 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1e-05 + - -2.0e-06 + - 0.323631 + - - 1.09778 + - -0.61286 + - -0.071607 + - - -0.018144 + - 1.257125 + - -0.071585 + - - -1.079633 + - -0.644271 + - -0.071586 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index 4d86f91d5d..6f06ddc5ba 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -336,7 +336,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.3252471613624504 + value: -1.3252471613624501 class: ThermoData xyz_dict: coords: @@ -646,6 +646,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.162057284327379 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.739061 + - 1.17526 + - -0.065795 + - - 1.7e-05 + - 7.2e-05 + - 0.360423 + - - -1.387229 + - 0.052387 + - -0.065862 + - - 0.648355 + - -1.227572 + - -0.065547 + - - 0.259769 + - 2.078251 + - 0.326 + - - 1.76032 + - 1.134846 + - 0.326654 + - - 0.802926 + - 1.276084 + - -1.167764 + - - -1.929636 + - -0.813991 + - 0.326312 + - - -1.506463 + - 0.056763 + - -1.16784 + - - -1.862832 + - 0.957232 + - 0.32615 + - - 0.704274 + - -1.333245 + - -1.167497 + - - 0.10249 + - -2.091788 + - 0.326599 + - - 1.669825 + - -1.264073 + - 0.326739 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -731,7 +810,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.284215242077988 + value: -7.2842152420779875 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index 3bc4d4acbf..9aadadffd2 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.516646765239008 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.969321 + - -0.813362 + - -0.388401 + - - -0.737204 + - 0.015277 + - -0.670836 + - - 0.588 + - -0.217675 + - -0.034444 + - - -0.255309 + - 1.346249 + - 0.513258 + - - 0.752945 + - -1.294936 + - 1.020983 + - - 1.820048 + - -0.017437 + - -0.898954 + - - -2.870241 + - -0.258967 + - -0.666537 + - - -2.053839 + - -1.079746 + - 0.666323 + - - -1.948834 + - -1.73673 + - -0.981298 + - - -0.680129 + - 0.361852 + - -1.701524 + - - 1.621088 + - -1.077916 + - 1.650592 + - - 0.926217 + - -2.267445 + - 0.541574 + - - -0.118503 + - -1.377842 + - 1.670606 + - - 1.663374 + - 0.769548 + - -1.639794 + - - 2.685488 + - 0.256677 + - -0.287938 + - - 2.065258 + - -0.949418 + - -1.425227 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 8169969cce..7f9ca84b97 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -285,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.639115863519311 + value: -15.639115863519308 class: ThermoData xyz_dict: coords: @@ -357,6 +357,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.027877931522447 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.140689 + - -0.232957 + - 0.120629 + - - 1.0e-06 + - 0.606739 + - 1.0e-05 + - - -1.140683 + - -0.232958 + - -0.120635 + - - 1.301178 + - -0.484087 + - -0.803345 + - - -1.301171 + - -0.484118 + - 0.803332 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index d7c9a69baa..9ea94c8d22 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -250,7 +250,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 80.28824734057402 + value: 80.28824734057399 class: ThermoData xyz_dict: coords: @@ -284,7 +284,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.061087874289295 + value: 6.061087874289293 class: ThermoData xyz_dict: coords: @@ -312,6 +312,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.835697413070566 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.164797 + - -0.117949 + - -2.0e-06 + - - -0.174621 + - 0.541272 + - 2.0e-06 + - - -1.113709 + - -0.288716 + - -1.0e-06 + - - 0.878418 + - -1.049726 + - -7.0e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index 22aac82334..06ba0a9f3d 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -403,6 +403,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.04755494200353 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.173007 + - -0.169708 + - -0.0 + - - -0.10775 + - 0.341503 + - -0.0 + - - -1.233556 + - -0.224568 + - -0.0 + - - 2.032374 + - 0.497418 + - -0.0 + - - 1.360863 + - -1.243059 + - 0.0 + - - -0.094197 + - 1.481543 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index 222f1583b0..81d5a14c97 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -404,6 +404,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.6530781536647985 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163424 + - -0.16992 + - -0.0 + - - -0.140506 + - 0.403787 + - 0.0 + - - -1.173896 + - -0.266466 + - -0.0 + - - 2.052987 + - 0.450563 + - -0.0 + - - 1.268422 + - -1.249385 + - 0.0 + - - -0.187768 + - 1.511073 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index d4a86e06d7..d16c551f08 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -357,6 +357,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.88208515152436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.561724 + - -0.03391 + - -0.0 + - - -0.770126 + - 0.210312 + - -0.0 + - - 1.301747 + - 0.79152 + - 0.0 + - - 1.100866 + - -1.010776 + - -0.0 + - - -1.279222 + - -0.800936 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -441,7 +480,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.6792957101776 + value: 57.67929571017759 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index 31fea03eb9..84af576d9c 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.50698922754258 + value: 21.506989227542572 class: ThermoData xyz_dict: coords: @@ -227,6 +227,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.682841021292738 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.097792 + - -0.31642 + - -0.0 + - - 1.078042 + - 0.525962 + - 0.0 + - - -0.740169 + - -0.034507 + - -0.0 + - - 1.969664 + - -1.392098 + - 0.0 + - - 3.111954 + - 0.070657 + - 0.0 + - - 1.167482 + - 1.604026 + - -0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index 443ca7671a..ae1066e93a 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.24416411039998032 + value: -0.24416411039998026 class: ThermoData xyz_dict: coords: @@ -403,6 +403,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.625532817901636 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.647784 + - -0.278371 + - 0.000108 + - - 0.580648 + - 0.504704 + - 8.4e-05 + - - -1.054622 + - -0.105129 + - -0.000239 + - - 1.57582 + - -1.359081 + - -7.2e-05 + - - 2.637198 + - 0.165502 + - 0.000315 + - - 0.613208 + - 1.586551 + - 0.000259 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index dd2d28ba6e..f93cd7411a 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -432,7 +432,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.196676761468521 + value: 7.196676761468519 class: ThermoData xyz_dict: coords: @@ -633,6 +633,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.8882979832002995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.17121 + - 0.200644 + - 0.194807 + - - -0.934699 + - 0.216814 + - -0.283657 + - - -0.039161 + - -0.779724 + - -0.00532 + - - 1.289516 + - -0.474054 + - 0.016456 + - - 1.845866 + - 0.728599 + - 0.128174 + - - -2.877107 + - 0.9623 + - -0.108686 + - - -2.505168 + - -0.570806 + - 0.877683 + - - -0.561627 + - 0.977346 + - -0.965381 + - - 1.87374 + - -1.385194 + - -0.056943 + - - 2.924707 + - 0.811347 + - 0.120133 + - - 1.27256 + - 1.638684 + - 0.246781 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index 84c489be1a..a0e81f1682 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.918970628405454 + value: -28.918970628405447 class: ThermoData xyz_dict: coords: @@ -403,6 +403,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.26563763970578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.173974 + - -0.201477 + - 0.0 + - - 0.012154 + - 0.428215 + - 0.0 + - - -1.159559 + - -0.211542 + - -0.0 + - - 1.234715 + - -1.282637 + - 0.0 + - - 2.091592 + - 0.371644 + - -0.0 + - - -0.115597 + - 1.506576 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index 7d57b079a5..a168a5f830 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -358,6 +358,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.21253975907982 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.584241 + - -0.030509 + - -0.0 + - - -0.709614 + - 0.143728 + - 0.0 + - - 1.28511 + - 0.802566 + - -0.0 + - - 1.038564 + - -1.026007 + - 0.0 + - - -1.608841 + - -0.455084 + - -0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 82045d0ddf..7d9fa949ce 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -311,6 +311,40 @@ calculated_data: - C - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 96.75293080309476 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.829674 + - -9.0e-06 + - 0.0 + - - -0.469809 + - 4.0e-06 + - -0.0 + - - -1.027793 + - 0.934644 + - 0.0 + - - -1.027811 + - -0.934626 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: @@ -385,7 +419,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 103.80852839423213 + value: 103.80852839423211 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 0d2aa04633..92297932ff 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -265,6 +265,35 @@ calculated_data: - O - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.355246210461836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.122716 + - - -0.756685 + - 0.0 + - -0.471483 + - - 0.756685 + - 0.0 + - -0.471483 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -416,7 +445,7 @@ reference_data: uncertainty: 0.1 uncertainty_type: +|- units: kJ/mol - value: 917.8000000000004 + value: 917.8000000000005 class: ReferenceDataEntry xyz_dict: coords: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index e9a38a3d79..caf71cbd62 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -403,6 +403,50 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.6174253789367772 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.664136 + - -0.0 + - 0.961151 + - - -1.660816 + - 0.0 + - -0.44916 + - - 0.664136 + - -0.0 + - 0.961151 + - - 1.660816 + - -0.0 + - -0.44916 + - - -1.21795 + - -0.0 + - 1.891057 + - - 1.21795 + - -0.0 + - 1.891057 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index e0b7bc5b74..8f5ed61d15 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -681,7 +681,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.53803173906936 + value: -13.538031739069357 class: ThermoData xyz_dict: coords: @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.9706615252748834 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.664071 + - -1.306182 + - -0.055549 + - - -0.664184 + - -1.306131 + - 0.055485 + - - -1.496826 + - -0.0502 + - 0.107426 + - - -0.696818 + - 1.189744 + - -0.320165 + - - 0.696906 + - 1.189673 + - 0.320218 + - - 1.496814 + - -0.050316 + - -0.10743 + - - 1.198605 + - -2.252102 + - -0.110505 + - - -1.198795 + - -2.252011 + - 0.110397 + - - -2.382795 + - -0.167307 + - -0.529805 + - - -1.889613 + - 0.086552 + - 1.126575 + - - -1.243403 + - 2.102156 + - -0.058395 + - - -0.589142 + - 1.189126 + - -1.412752 + - - 0.58923 + - 1.189013 + - 1.412806 + - - 1.243565 + - 2.102053 + - 0.058491 + - - 1.889612 + - 0.086453 + - -1.126572 + - - 2.382773 + - -0.167524 + - 0.529795 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 04607b4d1f..83a1e6f82f 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.55690307558412 + value: -29.556903075584113 class: ThermoData xyz_dict: coords: @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.454788563276992 + value: -26.454788563276985 class: ThermoData xyz_dict: coords: @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.50761063018055 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.948583 + - 1.11093 + - -0.097458 + - - -8.1e-05 + - -6.2e-05 + - 0.371294 + - - 1.436373 + - 0.265862 + - -0.09733 + - - -0.487929 + - -1.37704 + - -0.097301 + - - -1.969268 + - 0.943173 + - 0.26254 + - - -0.622818 + - 2.092672 + - 0.262537 + - - -0.986401 + - 1.155244 + - -1.19282 + - - -0.000108 + - 1.4e-05 + - 1.470583 + - - 2.123632 + - -0.507219 + - 0.262612 + - - 1.801493 + - 1.233611 + - 0.262801 + - - 1.493744 + - 0.276616 + - -1.192692 + - - -1.5011 + - -1.585713 + - 0.262537 + - - 0.167599 + - -2.177068 + - 0.26295 + - - -0.507167 + - -1.432113 + - -1.192654 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index 52ef07a489..8e2ab22953 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -574,7 +574,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.863235040008504 + value: 12.863235040008501 class: ThermoData xyz_dict: coords: @@ -653,7 +653,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.365212940645776 + value: 15.365212940645772 class: ThermoData xyz_dict: coords: @@ -726,6 +726,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.16946012875788 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.270841 + - 0.680121 + - 0.102904 + - - 4.0e-06 + - -0.060709 + - -0.347015 + - - 1.270901 + - 0.680017 + - 0.102928 + - - -5.9e-05 + - -1.483082 + - 0.107152 + - - -1.292856 + - 1.700551 + - -0.293382 + - - -2.172716 + - 0.164832 + - -0.24346 + - - -1.318693 + - 0.740243 + - 1.195767 + - - 1.4e-05 + - -0.051985 + - -1.454169 + - - 1.293008 + - 1.700445 + - -0.293357 + - - 1.318738 + - 0.740134 + - 1.195792 + - - 2.172741 + - 0.164653 + - -0.24342 + - - -0.928338 + - -2.036135 + - 0.20285 + - - 0.928175 + - -2.036205 + - 0.20289 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index c4e4d9e2b7..6f714de5a9 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -816,7 +816,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.27440042747924 + value: -39.27440042747923 class: ThermoData xyz_dict: coords: @@ -909,6 +909,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.12325590026679 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.098821 + - 0.053584 + - 0.12134 + - - 0.757459 + - 0.671936 + - -0.285253 + - - -0.482514 + - -0.006771 + - 0.325926 + - - -1.748201 + - 0.802328 + - 0.012077 + - - -0.644423 + - -1.461031 + - -0.138563 + - - 2.214484 + - 0.042764 + - 1.211283 + - - 2.935383 + - 0.624536 + - -0.293946 + - - 2.199887 + - -0.977055 + - -0.232318 + - - 0.752526 + - 1.730253 + - 0.00627 + - - 0.664533 + - 0.660961 + - -1.380538 + - - -0.350466 + - -0.014627 + - 1.418289 + - - -1.665366 + - 1.831817 + - 0.376575 + - - -2.633868 + - 0.352838 + - 0.473513 + - - -1.92572 + - 0.846693 + - -1.069455 + - - -0.757557 + - -1.511034 + - -1.22867 + - - -1.5346 + - -1.917798 + - 0.306749 + - - 0.214822 + - -2.079778 + - 0.135835 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index 6cd70b2174..5037a5aa06 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -588,6 +588,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.870318281592102 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.299514 + - -0.198297 + - -0.016526 + - - -0.0 + - 0.531849 + - -0.006077 + - - -1.299514 + - -0.198297 + - -0.016524 + - - 1.291875 + - -1.025353 + - -0.73875 + - - 2.138284 + - 0.460187 + - -0.263531 + - - 1.531747 + - -0.65314 + - 0.963192 + - - 0.0 + - 1.5861 + - 0.254871 + - - -1.531746 + - -0.65314 + - 0.963194 + - - -2.138285 + - 0.460187 + - -0.263528 + - - -1.291876 + - -1.025353 + - -0.738748 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index 1b472ee8eb..262300d55c 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.458778700819373 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.960249 + - -0.120636 + - -9.0e-06 + - - 0.567533 + - 0.514864 + - -2.0e-05 + - - -0.567533 + - -0.514866 + - 1.8e-05 + - - -1.96025 + - 0.120634 + - 4.0e-06 + - - 2.107076 + - -0.752315 + - -0.883388 + - - 2.748601 + - 0.638751 + - -3.1e-05 + - - 2.107082 + - -0.75227 + - 0.883402 + - - 0.461701 + - 1.168127 + - 0.876561 + - - 0.461691 + - 1.168073 + - -0.87664 + - - -0.4617 + - -1.16813 + - -0.876563 + - - -0.461692 + - -1.168075 + - 0.876638 + - - -2.107075 + - 0.752318 + - 0.88338 + - - -2.748602 + - -0.638753 + - 3.3e-05 + - - -2.107084 + - 0.752262 + - -0.88341 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index f8b8fb0643..74a405c1b6 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -726,6 +726,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.756220618640743 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.888386 + - -0.134501 + - 0.013065 + - - 0.508587 + - 0.522935 + - -0.060968 + - - -0.64547 + - -0.488069 + - 0.022611 + - - -1.997031 + - 0.135934 + - -0.011771 + - - 2.014818 + - -0.685952 + - 0.951628 + - - 2.033244 + - -0.845457 + - -0.808188 + - - 2.689424 + - 0.608867 + - -0.046532 + - - 0.402659 + - 1.251849 + - 0.753182 + - - 0.417598 + - 1.093421 + - -0.993416 + - - -0.550752 + - -1.224573 + - -0.788509 + - - -0.522054 + - -1.078924 + - 0.950473 + - - -2.872344 + - -0.438201 + - -0.293051 + - - -2.15647 + - 1.131107 + - 0.390156 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index 2e7d83c9f6..f156011bad 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -1185,6 +1185,135 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.82994428740613 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.840153 + - -0.352759 + - 2.6e-05 + - - 2.564346 + - 0.493739 + - -8.9e-05 + - - 1.281957 + - -0.345332 + - 2.8e-05 + - - 0.0 + - 0.493889 + - -8.5e-05 + - - -1.281956 + - -0.345333 + - 3.0e-05 + - - -2.564345 + - 0.493738 + - -8.2e-05 + - - -3.840151 + - -0.352761 + - 3.3e-05 + - - 3.886055 + - -0.999464 + - 0.883508 + - - 3.886053 + - -0.999708 + - -0.883277 + - - 4.737655 + - 0.273903 + - -6.1e-05 + - - 2.563346 + - 1.155396 + - 0.876439 + - - 2.563344 + - 1.155154 + - -0.876799 + - - 1.282917 + - -1.008222 + - -0.876852 + - - 1.28292 + - -1.007981 + - 0.877089 + - - -0.0 + - 1.156318 + - -0.877219 + - - 1.0e-06 + - 1.156557 + - 0.876868 + - - -1.282916 + - -1.007984 + - 0.877089 + - - -1.282918 + - -1.008221 + - -0.876851 + - - -2.563344 + - 1.155392 + - 0.876447 + - - -2.563345 + - 1.155156 + - -0.87679 + - - -3.886053 + - -0.999706 + - -0.883273 + - - -3.886051 + - -0.999469 + - 0.883512 + - - -4.737654 + - 0.273901 + - -5.0e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index b09f3aa398..ba704f332f 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -1047,6 +1047,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.70185963095787 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.22065 + - -0.20957 + - -1.5e-05 + - - 1.89053 + - 0.548704 + - -1.4e-05 + - - 0.667833 + - -0.375149 + - -1.5e-05 + - - -0.667834 + - 0.375139 + - -1.9e-05 + - - -1.890531 + - -0.548714 + - -9.0e-06 + - - -3.220651 + - 0.20956 + - -1.6e-05 + - - 4.073703 + - 0.476373 + - -4.0e-06 + - - 3.31023 + - -0.851796 + - -0.883417 + - - 3.310221 + - -0.851815 + - 0.883374 + - - 1.844821 + - 1.208663 + - -0.876625 + - - 1.844821 + - 1.20866 + - 0.876599 + - - 0.713664 + - -1.036369 + - -0.876996 + - - 0.71366 + - -1.036366 + - 0.876968 + - - -0.713665 + - 1.03635 + - -0.877007 + - - -0.713662 + - 1.036365 + - 0.876957 + - - -1.844822 + - -1.208664 + - 0.876609 + - - -1.844823 + - -1.20868 + - -0.876615 + - - -3.310231 + - 0.851781 + - -0.883422 + - - -3.310223 + - 0.85181 + - 0.883369 + - - -4.073704 + - -0.476383 + - -1.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index 4b2615d3ac..fcd90e2ac0 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -1323,6 +1323,150 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.954498736948004 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.494135 + - -0.257537 + - -1.8e-05 + - - 3.187296 + - 0.540219 + - -1.3e-05 + - - 1.937458 + - -0.346616 + - -2.3e-05 + - - 0.624736 + - 0.443629 + - -2.4e-05 + - - -0.624738 + - -0.443641 + - -2.3e-05 + - - -1.937459 + - 0.346603 + - -2.6e-05 + - - -3.187297 + - -0.540232 + - -1.9e-05 + - - -4.494136 + - 0.257525 + - -2.3e-05 + - - 5.367355 + - 0.402547 + - -3.0e-06 + - - 4.564427 + - -0.902161 + - -0.88342 + - - 4.564418 + - -0.902187 + - 0.883366 + - - 3.161357 + - 1.201265 + - -0.876621 + - - 3.161354 + - 1.20125 + - 0.876606 + - - 1.963424 + - -1.0089 + - 0.87694 + - - 1.963431 + - -1.008891 + - -0.876992 + - - 0.599699 + - 1.105691 + - -0.877044 + - - 0.599699 + - 1.105693 + - 0.876995 + - - -0.5997 + - -1.105705 + - -0.877041 + - - -0.599701 + - -1.105702 + - 0.876997 + - - -1.96343 + - 1.008878 + - -0.876996 + - - -1.963427 + - 1.008889 + - 0.876935 + - - -3.161356 + - -1.201263 + - 0.876599 + - - -3.161358 + - -1.201275 + - -0.876628 + - - -4.564427 + - 0.902152 + - -0.883422 + - - -4.564421 + - 0.902171 + - 0.883364 + - - -5.367356 + - -0.40256 + - -1.2e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -1617,7 +1761,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.756810608827024 + value: -49.75681060882702 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index ea471bdd39..c776612d19 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.673711587450402 + value: -27.673711587450395 class: ThermoData xyz_dict: coords: @@ -909,6 +909,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.573971824561355 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.558043 + - -0.324471 + - 1.9e-05 + - - 1.282289 + - 0.522062 + - -3.2e-05 + - - 0.0 + - -0.316704 + - 1.1e-05 + - - -1.282288 + - 0.522062 + - -3.5e-05 + - - -2.558043 + - -0.324471 + - 4.0e-06 + - - 3.455625 + - 0.302067 + - -1.4e-05 + - - 2.603911 + - -0.971355 + - -0.88333 + - - 2.603906 + - -0.971255 + - 0.883441 + - - 1.28135 + - 1.183566 + - -0.876705 + - - 1.281345 + - 1.183665 + - 0.876566 + - - -1.0e-06 + - -0.979692 + - 0.876982 + - - 1.0e-06 + - -0.979785 + - -0.87689 + - - -1.28135 + - 1.18366 + - 0.876567 + - - -1.281345 + - 1.183571 + - -0.876704 + - - -2.603909 + - -0.971345 + - -0.883351 + - - -2.603908 + - -0.971265 + - 0.883419 + - - -3.455625 + - 0.302067 + - -2.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index 584317b1ea..5a8db02102 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -974,6 +974,125 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.225173020103441 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.736301 + - 0.000191 + - -0.236986 + - - -2.241505 + - -0.000341 + - -0.564991 + - - -1.351216 + - 0.000928 + - 0.693001 + - - 0.12504 + - 0.000405 + - 0.370349 + - - 0.822462 + - -1.199812 + - 0.201463 + - - 2.174301 + - -1.203537 + - -0.131922 + - - 2.855771 + - -0.000641 + - -0.301758 + - - 2.174612 + - 1.202779 + - -0.134403 + - - 0.822773 + - 1.20009 + - 0.198988 + - - -4.343668 + - -0.000736 + - -1.147469 + - - -4.014117 + - -0.882666 + - 0.349718 + - - -4.013913 + - 0.884394 + - 0.347783 + - - -1.992827 + - 0.875069 + - -1.177632 + - - -1.993031 + - -0.877144 + - -1.17572 + - - -1.596555 + - 0.880592 + - 1.301035 + - - -1.596759 + - -0.877353 + - 1.302951 + - - 0.299246 + - -2.142275 + - 0.338087 + - - 2.69696 + - -2.146892 + - -0.25411 + - - 3.910004 + - -0.001042 + - -0.558015 + - - 2.697515 + - 2.145744 + - -0.258537 + - - 0.299799 + - 2.142967 + - 0.333667 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index c4bed8e30a..686e12d6f3 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -711,6 +711,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.96290937119499 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.249042 + - 1.397199 + - -0.595581 + - - -4.0e-06 + - 1.0e-05 + - -3.0e-05 + - - -0.74472 + - -0.870474 + - -1.027864 + - - 1.347601 + - -0.656912 + - 0.348167 + - - -0.851919 + - 0.130265 + - 1.275146 + - - -0.694324 + - 1.890942 + - -0.85422 + - - 0.778839 + - 2.0415 + - 0.114911 + - - 0.854624 + - 1.33683 + - -1.506759 + - - -0.936514 + - -1.873895 + - -0.631665 + - - -1.710428 + - -0.427498 + - -1.295804 + - - -0.161639 + - -0.981393 + - -1.948909 + - - 1.202446 + - -1.655411 + - 0.775423 + - - 1.977556 + - -0.763414 + - -0.542014 + - - 1.902227 + - -0.058567 + - 1.079594 + - - -1.819782 + - 0.596062 + - 1.058588 + - - -1.046601 + - -0.850712 + - 1.722795 + - - -0.346424 + - 0.745839 + - 2.027578 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index dfe658f8ec..7b6ba67d81 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -587,13 +587,77 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 99.43540616098218 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.701844 + - -1.053351 + - -0.0 + - - -1.461435 + - 0.136102 + - 0.0 + - - -0.622911 + - 1.232515 + - -0.0 + - - 0.622902 + - 1.232519 + - 0.0 + - - 1.461432 + - 0.136111 + - -0.0 + - - 0.701849 + - -1.053347 + - 0.0 + - - -1.225455 + - -2.005267 + - 0.0 + - - -2.544308 + - 0.136027 + - -0.0 + - - 2.544306 + - 0.136042 + - 0.0 + - - 1.225466 + - -2.005259 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 98.00438726096453 + value: 98.0043872609645 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index c63b5b63ad..6a5719edc4 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -726,6 +726,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.419355724220427 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.935977 + - -0.170564 + - -0.081868 + - - 0.572335 + - 0.513233 + - 0.074408 + - - -0.578563 + - -0.437373 + - 0.08176 + - - -1.984186 + - 0.034612 + - -0.069876 + - - 1.992263 + - -0.722447 + - -1.025593 + - - 2.110911 + - -0.884686 + - 0.730255 + - - 2.752059 + - 0.558242 + - -0.066221 + - - 0.432169 + - 1.254538 + - -0.726796 + - - 0.579033 + - 1.110845 + - 1.005924 + - - -0.405193 + - -1.447661 + - 0.4448 + - - -2.669015 + - -0.786225 + - -0.305396 + - - -2.366912 + - 0.511465 + - 0.850248 + - - -2.073742 + - 0.790088 + - -0.861468 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index e4fa59d017..2f84be27d0 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -568,13 +568,92 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.756767053091698 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.701132 + - 1.312373 + - -0.017938 + - - 0.000195 + - -0.000126 + - 0.128005 + - - 1.487009 + - -0.049099 + - -0.022998 + - - -0.786099 + - -1.263341 + - -0.019791 + - - -1.697468 + - 1.293887 + - 0.438888 + - - -0.131151 + - 2.130698 + - 0.437247 + - - -0.851377 + - 1.591534 + - -1.077237 + - - 1.800246 + - -0.059219 + - -1.083375 + - - 1.970744 + - 0.823266 + - 0.431642 + - - 1.912261 + - -0.951612 + - 0.431274 + - - -1.778942 + - -1.180054 + - 0.437429 + - - -0.954671 + - -1.53026 + - -1.079489 + - - -0.271118 + - -2.118164 + - 0.433855 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.585747738135591 + value: 10.585747738135588 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index 9bc7c89bc5..03bdc33b0e 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4mp2',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.179111752157804 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.960184 + - -0.078141 + - 4.1e-05 + - - 0.536433 + - 0.394003 + - 7.8e-05 + - - -0.536434 + - -0.394011 + - -2.1e-05 + - - -1.960185 + - 0.078134 + - 1.2e-05 + - - 2.020949 + - -1.170583 + - -5.5e-05 + - - 2.503821 + - 0.291339 + - 0.878846 + - - 2.503826 + - 0.291493 + - -0.878697 + - - 0.391743 + - 1.474968 + - 0.000195 + - - -0.391744 + - -1.474976 + - -0.000137 + - - -2.503808 + - -0.291315 + - -0.878815 + - - -2.503841 + - -0.291533 + - 0.878727 + - - -2.02095 + - 1.170575 + - 0.000145 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='rocbsqb3',software='gaussian'): class: CalculatedDataEntry thermo_data: From fae5c13e69892a8d0d2d29795e92c4cfb22d321a Mon Sep 17 00:00:00 2001 From: Duminda Date: Sat, 5 Dec 2020 01:40:30 -0500 Subject: [PATCH 65/75] Add g4 to the database --- input/reference_sets/main/(E)-Diazene.yml | 34 +++++ .../main/(Methylamino)methyl.yml | 61 +++++++- .../main/(Methylthio)cyclopentane.yml | 111 +++++++++++++- .../main/(Methylthio)ethane.yml | 76 ++++++++- .../reference_sets/main/(R)-(-)-2-Butanol.yml | 89 +++++++++++ input/reference_sets/main/(Z)-2-Pentene.yml | 89 +++++++++++ .../main/1-(Methylthio)butane.yml | 106 ++++++++++++- input/reference_sets/main/1-Butanethiol.yml | 91 ++++++++++- input/reference_sets/main/1-Butene.yml | 74 +++++++++ input/reference_sets/main/1-Butyne.yml | 64 ++++++++ input/reference_sets/main/1-Hydroxyethyl.yml | 54 +++++++ .../main/1-Methyl-1H-Pyrrole.yml | 81 +++++++++- .../main/1-Methylcyclopentene.yml | 96 +++++++++++- input/reference_sets/main/1-Methylethenyl.yml | 56 ++++++- input/reference_sets/main/1-Pentanethiol.yml | 106 ++++++++++++- input/reference_sets/main/1-Pentanol.yml | 106 ++++++++++++- input/reference_sets/main/1-Propanethiol.yml | 76 ++++++++- input/reference_sets/main/1-Propanol.yml | 74 +++++++++ input/reference_sets/main/1-Propenyl.yml | 54 +++++++ .../reference_sets/main/1-Propynyl anion.yml | 44 ++++++ input/reference_sets/main/1-Propynyl.yml | 48 +++++- .../reference_sets/main/11-Dichloroethane.yml | 56 ++++++- .../reference_sets/main/11-Dichloroethene.yml | 44 ++++++ .../reference_sets/main/11-Difluoroethane.yml | 56 ++++++- .../reference_sets/main/11-Difluoroethene.yml | 46 +++++- .../main/11-Dimethoxyethane.yml | 98 +++++++++++- .../main/111-Trichloroethane.yml | 54 +++++++ input/reference_sets/main/12-Butadiene.yml | 64 ++++++++ .../reference_sets/main/12-Butanediamine.yml | 106 ++++++++++++- .../reference_sets/main/12-Diaminopropane.yml | 89 +++++++++++ .../reference_sets/main/12-Dichloroethane.yml | 54 +++++++ .../main/12-Difluoroacetylene.yml | 2 +- .../reference_sets/main/12-Difluoroethane.yml | 54 +++++++ .../main/12-Dimethoxyethane.yml | 96 +++++++++++- .../reference_sets/main/12-Ethanedithiol.yml | 64 ++++++++ .../main/12-Propadienyl anion.yml | 48 +++++- .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 66 +++++++- .../main/13-Dithiane-2-thione.yml | 64 ++++++++ .../reference_sets/main/13-Propanedithiol.yml | 81 +++++++++- input/reference_sets/main/135-Triazine.yml | 61 +++++++- input/reference_sets/main/135-Trioxane.yml | 76 ++++++++- .../reference_sets/main/14-Butanedithiol.yml | 96 +++++++++++- .../main/14-Difluorobenzene.yml | 74 +++++++++ input/reference_sets/main/14-Dioxane.yml | 84 ++++++++++ input/reference_sets/main/15-Hexadiene.yml | 94 ++++++++++++ input/reference_sets/main/1H-124-Triazole.yml | 56 ++++++- input/reference_sets/main/1H-Imidazole.yml | 59 +++++++ input/reference_sets/main/1H-Pyrazole.yml | 59 +++++++ .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Bromoethanol.yml | 61 +++++++- input/reference_sets/main/2-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/2-Butyne.yml | 66 +++++++- .../reference_sets/main/2-Butynedinitrile.yml | 2 +- input/reference_sets/main/2-Chlorobutane.yml | 86 ++++++++++- input/reference_sets/main/2-Chloroethanol.yml | 59 +++++++ input/reference_sets/main/2-Hydroxyethyl.yml | 54 +++++++ .../reference_sets/main/2-Methoxypropane.yml | 89 +++++++++++ .../main/2-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-1-propanamine.yml | 96 +++++++++++- .../main/2-Methyl-1-propanethiol.yml | 91 ++++++++++- .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 104 +++++++++++++ .../main/2-Methyl-2-(methylthio)propane.yml | 106 ++++++++++++- .../main/2-Methyl-2-butanethiol.yml | 106 ++++++++++++- .../main/2-Methyl-2-propanamine.yml | 96 +++++++++++- .../main/2-Methyl-2-propanethiol.yml | 91 ++++++++++- .../main/2-Methyl-2H-tetrazole.yml | 64 ++++++++ .../main/2-Methylpropanamide.yml | 89 +++++++++++ .../reference_sets/main/2-Methylthiophene.yml | 76 ++++++++- input/reference_sets/main/2-Propanethiol.yml | 76 ++++++++- input/reference_sets/main/2-Propanol.yml | 74 +++++++++ input/reference_sets/main/2-Propynyl.yml | 44 ++++++ .../main/22-Dimethyl-1-propanethiol.yml | 104 +++++++++++++ input/reference_sets/main/23-Butanedione.yml | 74 +++++++++ .../main/23-Dihydrothiophene.yml | 69 +++++++++ .../reference_sets/main/23-Dimethylbutane.yml | 114 ++++++++++++++ .../main/25-Dihydrothiophene.yml | 69 +++++++++ .../main/3-Ethylsulphinyl-1-propene.yml | 101 +++++++++++- .../main/3-Methyl-1-butanethiol.yml | 106 ++++++++++++- .../main/3-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanone.yml | 98 +++++++++++- .../main/3-Methylenepentane.yml | 106 ++++++++++++- .../reference_sets/main/3-Methylisoxazole.yml | 71 ++++++++- .../reference_sets/main/3-Methylthiophene.yml | 76 ++++++++- .../main/34-Dihydro-2H-pyran.yml | 84 ++++++++++ .../main/4-Methylene-2-oxetanone.yml | 70 ++++++++- .../reference_sets/main/4-Methylthiazole.yml | 69 +++++++++ .../main/4-Thiazolecarbonitrile.yml | 59 +++++++ .../main/45-Dihydro-2-methyl-oxazole.yml | 79 ++++++++++ .../reference_sets/main/5-Methylisoxazole.yml | 69 +++++++++ input/reference_sets/main/Acetaldehyde.yml | 49 ++++++ input/reference_sets/main/Acetaldoxime.yml | 65 +++++++- input/reference_sets/main/Acetic acid.yml | 56 ++++++- input/reference_sets/main/Acetone.yml | 64 ++++++++ input/reference_sets/main/Acetonyl.yml | 59 +++++++ input/reference_sets/main/Acetyl chloride.yml | 51 ++++++- input/reference_sets/main/Acetyl.yml | 44 ++++++ input/reference_sets/main/Acetylene.yml | 36 ++++- input/reference_sets/main/Adamantane.yml | 144 ++++++++++++++++++ input/reference_sets/main/Allene.yml | 49 ++++++ input/reference_sets/main/Allyl.yml | 54 +++++++ input/reference_sets/main/Amidogen.yml | 31 +++- input/reference_sets/main/Aminomethyl.yml | 44 ++++++ input/reference_sets/main/Aminomethylium.yml | 44 ++++++ input/reference_sets/main/Ammonia.yml | 34 +++++ input/reference_sets/main/Ammonium.yml | 39 +++++ input/reference_sets/main/Aniline.yml | 84 ++++++++++ input/reference_sets/main/Anisole.yml | 94 ++++++++++++ input/reference_sets/main/Azanide.yml | 29 ++++ input/reference_sets/main/Benzaldehyde.yml | 88 ++++++++++- input/reference_sets/main/Benzene.yml | 76 ++++++++- input/reference_sets/main/Benzenethiol.yml | 79 ++++++++++ input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 86 ++++++++++- .../main/Bicyclo1.1.0butane.yml | 64 ++++++++ .../main/Bromine monochloride.yml | 26 +++- .../main/Bromine monofluoride.yml | 24 +++ .../reference_sets/main/Bromine monoxide.yml | 24 +++ .../main/Bromodifluoromethane.yml | 41 ++++- .../main/Bromotrichloromethane.yml | 41 ++++- .../main/Bromotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Butanamide.yml | 91 ++++++++++- input/reference_sets/main/Carbon dioxide.yml | 29 ++++ .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 26 +++- input/reference_sets/main/Carbonic acid.yml | 46 +++++- .../main/Carbonoxidesulfide.yml | 31 +++- .../reference_sets/main/Chlorine fluoride.yml | 24 +++ .../reference_sets/main/Chlorine monoxide.yml | 26 +++- .../main/Chloro hypochlorite.yml | 29 ++++ input/reference_sets/main/Chlorobenzene.yml | 74 +++++++++ .../reference_sets/main/Chlorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Chloroethane.yml | 58 ++++++- input/reference_sets/main/Chloroform.yml | 41 ++++- input/reference_sets/main/Chloroformyl.yml | 29 ++++ input/reference_sets/main/Chloromethane.yml | 39 +++++ input/reference_sets/main/Chloromethyl.yml | 38 ++++- input/reference_sets/main/Chloromethylene.yml | 31 +++- .../main/Chlorooxy hypochlorite.yml | 34 +++++ .../main/Chlorotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Cyanato.yml | 29 ++++ input/reference_sets/main/Cyanic acid.yml | 36 ++++- input/reference_sets/main/Cyanide.yml | 26 +++- input/reference_sets/main/Cyclobutane.yml | 74 +++++++++ input/reference_sets/main/Cyclobutene.yml | 64 ++++++++ input/reference_sets/main/Cyclobutylamine.yml | 84 ++++++++++ input/reference_sets/main/Cyclohexane.yml | 106 ++++++++++++- input/reference_sets/main/Cyclohexanone.yml | 103 ++++++++++++- input/reference_sets/main/Cyclopentadiene.yml | 69 +++++++++ .../reference_sets/main/Cyclopentanamine.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentane.yml | 91 ++++++++++- .../reference_sets/main/Cyclopentanethiol.yml | 94 ++++++++++++ input/reference_sets/main/Cyclopentene.yml | 79 ++++++++++ .../reference_sets/main/Cycloprop-1-enyl.yml | 44 ++++++ .../reference_sets/main/Cycloprop-2-enyl.yml | 48 +++++- input/reference_sets/main/Cyclopropane.yml | 59 +++++++ .../main/Cyclopropanecarbonitrile.yml | 64 ++++++++ input/reference_sets/main/Cyclopropene.yml | 51 ++++++- .../main/Cyclopropenylidene.yml | 41 ++++- input/reference_sets/main/Diazenyl.yml | 31 +++- input/reference_sets/main/Diazynium.yml | 31 +++- input/reference_sets/main/Dibromine.yml | 28 +++- input/reference_sets/main/Dibromophosgene.yml | 36 ++++- input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 38 ++++- input/reference_sets/main/Dichloromethane.yml | 39 +++++ input/reference_sets/main/Dichloromethyl.yml | 36 ++++- .../reference_sets/main/Dichloromethylene.yml | 33 +++- .../reference_sets/main/Diethyl sulfoxide.yml | 96 +++++++++++- .../main/Diethylhydroxylamine.yml | 99 ++++++++++++ input/reference_sets/main/Difluorine.yml | 26 +++- .../main/Difluorodichloromethane.yml | 41 ++++- .../reference_sets/main/Difluorodioxidane.yml | 36 ++++- .../reference_sets/main/Difluoromethylene.yml | 35 ++++- .../reference_sets/main/Difluorophosgene.yml | 36 ++++- .../main/Dihydro-2-(3H)-thiophenone.yml | 74 +++++++++ .../main/Dihydro-3-(2H)-thiophenone.yml | 76 ++++++++- input/reference_sets/main/Dihydrogen.yml | 24 +++ .../reference_sets/main/Dimethoxymethane.yml | 79 ++++++++++ .../main/Dimethyl disulfide.yml | 64 ++++++++ .../main/Dimethyl ester sulfurous acid.yml | 74 +++++++++ input/reference_sets/main/Dimethyl ether.yml | 61 +++++++- .../reference_sets/main/Dimethyl sulfate.yml | 81 +++++++++- .../reference_sets/main/Dimethyl sulfide.yml | 59 +++++++ .../main/Dimethyl sulfoxide.yml | 66 +++++++- input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen pentoxide.yml | 49 ++++++ .../main/Dinitrogen tetraoxide.yml | 46 +++++- .../main/Dinitrogen trioxide.yml | 39 +++++ input/reference_sets/main/Dinitrogen.yml | 26 +++- input/reference_sets/main/Dioxidanide.yml | 31 +++- input/reference_sets/main/Dioxidanyl.yml | 29 ++++ input/reference_sets/main/Dioxirane.yml | 39 +++++ input/reference_sets/main/Dioxygen.yml | 24 +++ input/reference_sets/main/Dioxymethyl.yml | 39 +++++ .../reference_sets/main/Disulfur monoxide.yml | 29 ++++ input/reference_sets/main/Disulfur.yml | 26 +++- input/reference_sets/main/Ethane.yml | 54 +++++++ .../reference_sets/main/Ethanedithioamide.yml | 66 +++++++- input/reference_sets/main/Ethanethiol.yml | 61 +++++++- input/reference_sets/main/Ethanol.yml | 61 +++++++- input/reference_sets/main/Ethenol.yml | 49 ++++++ input/reference_sets/main/Ethoxide.yml | 54 +++++++ .../main/Ethoxyacetonitrile.yml | 79 ++++++++++ input/reference_sets/main/Ethoxyethene.yml | 79 ++++++++++ input/reference_sets/main/Ethyl acetate.yml | 84 ++++++++++ input/reference_sets/main/Ethyl bromide.yml | 56 ++++++- .../main/Ethyl methyl sulfite.yml | 91 ++++++++++- .../main/Ethyl propyl sulfide.yml | 106 ++++++++++++- input/reference_sets/main/Ethyl.yml | 49 ++++++ input/reference_sets/main/Ethylbenzene.yml | 106 ++++++++++++- .../reference_sets/main/Ethylcyclobutane.yml | 104 +++++++++++++ input/reference_sets/main/Ethylene glycol.yml | 64 ++++++++ input/reference_sets/main/Ethylene.yml | 46 +++++- input/reference_sets/main/Ethylenediamine.yml | 78 +++++++++- input/reference_sets/main/Ethylidene.yml | 44 ++++++ input/reference_sets/main/Ethylidyne.yml | 43 +++++- input/reference_sets/main/Ethynol anion.yml | 34 +++++ input/reference_sets/main/Fluoroacetylene.yml | 34 +++++ input/reference_sets/main/Fluorobenzene.yml | 74 +++++++++ .../reference_sets/main/Fluorodioxidanyl.yml | 31 +++- input/reference_sets/main/Fluoroethane.yml | 58 ++++++- input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 33 +++- input/reference_sets/main/Fluoromethylene.yml | 29 ++++ .../reference_sets/main/Fluoromethylidyne.yml | 24 +++ input/reference_sets/main/Fluorooxidanyl.yml | 24 +++ input/reference_sets/main/Formaldehyde.yml | 38 ++++- input/reference_sets/main/Formate.yml | 36 ++++- input/reference_sets/main/Formic acid.yml | 41 ++++- input/reference_sets/main/Formyl anion.yml | 31 +++- input/reference_sets/main/Formyl chloride.yml | 36 ++++- input/reference_sets/main/Formyl fluoride.yml | 34 +++++ input/reference_sets/main/Formyl.yml | 31 +++- input/reference_sets/main/Formyloxidanyl.yml | 34 +++++ input/reference_sets/main/Fulminic acid.yml | 38 ++++- input/reference_sets/main/Fulvene.yml | 74 +++++++++ input/reference_sets/main/Furan.yml | 59 +++++++ input/reference_sets/main/Glyoxal.yml | 46 +++++- input/reference_sets/main/Hydrazine.yml | 44 ++++++ .../main/Hydrazinecarbothioamide.yml | 64 ++++++++ input/reference_sets/main/Hydrazino.yml | 39 +++++ input/reference_sets/main/Hydrazoic acid.yml | 34 +++++ .../reference_sets/main/Hydrogen bromide.yml | 26 +++- .../reference_sets/main/Hydrogen chloride.yml | 24 +++ .../reference_sets/main/Hydrogen cyanide.yml | 31 +++- .../reference_sets/main/Hydrogen fluoride.yml | 26 +++- .../reference_sets/main/Hydrogen peroxide.yml | 40 ++++- .../reference_sets/main/Hydrogen sulfide.yml | 29 ++++ input/reference_sets/main/Hydroxide.yml | 28 +++- input/reference_sets/main/Hydroxyformyl.yml | 34 +++++ input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 39 +++++ input/reference_sets/main/Hydroxymethyl.yml | 39 +++++ .../reference_sets/main/Hydroxymethylene.yml | 36 ++++- .../reference_sets/main/Hydroxymethylium.yml | 39 +++++ .../main/Hydroxyoxomethylium.yml | 34 +++++ input/reference_sets/main/Hypobromite.yml | 26 +++- .../reference_sets/main/Hypobromous acid.yml | 31 +++- .../reference_sets/main/Hypochlorous acid.yml | 31 +++- .../reference_sets/main/Hypoflorous acid.yml | 29 ++++ input/reference_sets/main/Hypofluorite.yml | 24 +++ input/reference_sets/main/Imidogen.yml | 24 +++ input/reference_sets/main/Iminomethyl.yml | 36 ++++- input/reference_sets/main/Isobutene.yml | 76 ++++++++- input/reference_sets/main/Isocyanic acid.yml | 34 +++++ input/reference_sets/main/Isoprene.yml | 79 ++++++++++ input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 53 ++++++- .../main/Metadifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Methane.yml | 41 ++++- input/reference_sets/main/Methanethiol.yml | 46 +++++- input/reference_sets/main/Methanide.yml | 34 +++++ input/reference_sets/main/Methanimine.yml | 39 +++++ input/reference_sets/main/Methanol.yml | 46 +++++- input/reference_sets/main/Methoxide.yml | 39 +++++ input/reference_sets/main/Methoxy.yml | 41 ++++- .../main/Methoxyacetonitrile.yml | 66 +++++++- input/reference_sets/main/Methyl bromide.yml | 39 +++++ input/reference_sets/main/Methyl fluoride.yml | 41 ++++- input/reference_sets/main/Methyl formate.yml | 56 ++++++- .../main/Methyl hydroperoxide.yml | 51 ++++++- input/reference_sets/main/Methyl nitrate.yml | 54 +++++++ input/reference_sets/main/Methyl nitrite.yml | 53 ++++++- .../main/Methyl propyl ether.yml | 91 ++++++++++- input/reference_sets/main/Methyl.yml | 34 +++++ .../main/Methylamidogen anion.yml | 46 +++++- input/reference_sets/main/Methylamidogen.yml | 48 +++++- input/reference_sets/main/Methylamine.yml | 49 ++++++ .../main/Methylcyclopentane.yml | 104 +++++++++++++ .../main/Methylene fluoride.yml | 39 +++++ input/reference_sets/main/Methylene.yml | 29 ++++ .../reference_sets/main/Methyleneamidogen.yml | 36 ++++- input/reference_sets/main/Methylidyne.yml | 26 +++- input/reference_sets/main/Methylium.yml | 34 +++++ .../main/Methylperoxy anion.yml | 44 ++++++ input/reference_sets/main/Methylperoxy.yml | 48 +++++- input/reference_sets/main/Methylthiirane.yml | 64 ++++++++ input/reference_sets/main/Nitrate.yml | 36 ++++- input/reference_sets/main/Nitric acid.yml | 39 +++++ input/reference_sets/main/Nitric oxide.yml | 26 +++- input/reference_sets/main/Nitrilomethyl.yml | 24 +++ input/reference_sets/main/Nitrite.yml | 29 ++++ input/reference_sets/main/Nitrobenzene.yml | 86 ++++++++++- .../reference_sets/main/Nitrogen dioxide.yml | 29 ++++ input/reference_sets/main/Nitromethane.yml | 49 ++++++ input/reference_sets/main/Nitronium.yml | 29 ++++ input/reference_sets/main/Nitrooxidanyl.yml | 36 ++++- .../reference_sets/main/Nitrosyl chloride.yml | 31 +++- .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 34 +++++ input/reference_sets/main/Nitroxyl.yml | 34 +++++ input/reference_sets/main/Nitryl chloride.yml | 34 +++++ input/reference_sets/main/Octasulfur.yml | 56 ++++++- .../main/Orthodifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Oxetane.yml | 66 +++++++- input/reference_sets/main/Oxirane.yml | 51 ++++++- input/reference_sets/main/Oxoethenyl.yml | 36 ++++- input/reference_sets/main/Oxomethylium.yml | 29 ++++ input/reference_sets/main/Oxonium.yml | 34 +++++ .../reference_sets/main/Oxygen difluoride.yml | 29 ++++ input/reference_sets/main/Ozone.yml | 29 ++++ .../main/Peroxyhypochlorous acid.yml | 38 ++++- .../main/Peroxynitrous acid.yml | 39 +++++ input/reference_sets/main/Phenide.yml | 71 ++++++++- input/reference_sets/main/Phenol.yml | 79 ++++++++++ input/reference_sets/main/Phenoxy.yml | 74 +++++++++ input/reference_sets/main/Phenyl.yml | 71 ++++++++- input/reference_sets/main/Phenylethene.yml | 96 +++++++++++- input/reference_sets/main/Phenylium.yml | 69 +++++++++ input/reference_sets/main/Phosgene.yml | 34 +++++ input/reference_sets/main/Piperidine.yml | 101 +++++++++++- .../reference_sets/main/Propadienylidene.yml | 41 ++++- input/reference_sets/main/Propanamide.yml | 74 +++++++++ input/reference_sets/main/Propane.yml | 73 ++++++++- input/reference_sets/main/Propene.yml | 59 +++++++ input/reference_sets/main/Propionaldehyde.yml | 66 +++++++- input/reference_sets/main/Propyl.yml | 64 ++++++++ input/reference_sets/main/Propylene oxide.yml | 68 ++++++++- input/reference_sets/main/Propyne.yml | 51 ++++++- input/reference_sets/main/Pyridine.yml | 71 ++++++++- input/reference_sets/main/Pyrrolidine.yml | 84 ++++++++++ .../main/S-Ethyl thioacetate.yml | 84 ++++++++++ .../main/S-Isopropyl thioacetate.yml | 101 +++++++++++- input/reference_sets/main/Succinic acid.yml | 86 ++++++++++- input/reference_sets/main/Succinonitrile.yml | 66 +++++++- input/reference_sets/main/Sulfanyl.yml | 26 +++- .../main/Sulfur Hexafluoride.yml | 49 ++++++ input/reference_sets/main/Sulfur dioxide.yml | 31 +++- input/reference_sets/main/Sulfur monoxide.yml | 24 +++ input/reference_sets/main/Sulfur trioxide.yml | 36 ++++- input/reference_sets/main/Sulfuric acid.yml | 49 ++++++ .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 41 ++++- .../main/Tetrafluoroethylene.yml | 46 +++++- .../main/Tetrafluoromethane.yml | 41 ++++- .../main/Tetrahydro-2-methylthiophene.yml | 98 +++++++++++- .../main/Tetrahydro-2H-pyran.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-thiopyran.yml | 96 +++++++++++- .../main/Tetrahydro-3-methylthiophene.yml | 94 ++++++++++++ input/reference_sets/main/Tetrahydrofuran.yml | 83 +++++++++- .../main/Tetrahydrothiophene.yml | 79 ++++++++++ .../main/Tetramethylthiourea.yml | 114 ++++++++++++++ input/reference_sets/main/Thietane.yml | 66 +++++++- input/reference_sets/main/Thiirane.yml | 49 ++++++ input/reference_sets/main/Thioacetamide.yml | 59 +++++++ input/reference_sets/main/Thiophene.yml | 59 +++++++ input/reference_sets/main/Thiourea.yml | 54 +++++++ input/reference_sets/main/Toluene.yml | 89 +++++++++++ input/reference_sets/main/Trichloromethyl.yml | 34 +++++ input/reference_sets/main/Trifluoromethyl.yml | 40 ++++- input/reference_sets/main/Trimethylamine.yml | 79 ++++++++++ .../reference_sets/main/Trimethylthiirane.yml | 94 ++++++++++++ input/reference_sets/main/Trioxidane.yml | 41 ++++- input/reference_sets/main/Trioxidanyl.yml | 38 ++++- input/reference_sets/main/Vinoxide.yml | 44 ++++++ input/reference_sets/main/Vinoxy.yml | 44 ++++++ input/reference_sets/main/Vinyl anion.yml | 41 ++++- input/reference_sets/main/Vinyl bromide.yml | 44 ++++++ input/reference_sets/main/Vinyl chloride.yml | 48 +++++- input/reference_sets/main/Vinyl ether.yml | 71 ++++++++- input/reference_sets/main/Vinyl fluoride.yml | 46 +++++- input/reference_sets/main/Vinyl.yml | 41 ++++- input/reference_sets/main/Vinylidene.yml | 34 +++++ input/reference_sets/main/Water.yml | 29 ++++ .../main/cis-12-Dichloroethene.yml | 44 ++++++ input/reference_sets/main/cyclohexene.yml | 96 +++++++++++- input/reference_sets/main/iso-Butane.yml | 86 ++++++++++- input/reference_sets/main/iso-Butyl.yml | 85 ++++++++++- input/reference_sets/main/iso-Pentane.yml | 101 +++++++++++- input/reference_sets/main/iso-Propyl.yml | 64 ++++++++ input/reference_sets/main/n-Butane.yml | 84 ++++++++++ input/reference_sets/main/n-Butyl.yml | 79 ++++++++++ input/reference_sets/main/n-Heptane.yml | 129 ++++++++++++++++ input/reference_sets/main/n-Hexane.yml | 114 ++++++++++++++ input/reference_sets/main/n-Octane.yml | 144 ++++++++++++++++++ input/reference_sets/main/n-Pentane.yml | 101 +++++++++++- .../reference_sets/main/n-Propyl benzene.yml | 119 +++++++++++++++ input/reference_sets/main/neo-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/o-Benzyne.yml | 66 +++++++- input/reference_sets/main/sec-Butyl.yml | 79 ++++++++++ input/reference_sets/main/t-Butyl.yml | 79 ++++++++++ input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 404 files changed, 23389 insertions(+), 231 deletions(-) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 1046cbe1eb..204c9d47ee 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -311,6 +311,40 @@ calculated_data: - N - N - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.289303850528505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.177457 + - -0.663408 + - -0.0 + - - 0.590376 + - 0.192356 + - 0.0 + - - -0.590376 + - -0.192356 + - 0.0 + - - -1.177457 + - 0.663408 + - -0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index e1128a88ac..0ef5036b02 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -430,7 +430,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.96565294639644 + value: 33.965652946396425 class: ThermoData xyz_dict: coords: @@ -542,6 +542,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.93468477895312 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.187912 + - -0.183982 + - -0.034419 + - - -0.09722 + - 0.469536 + - 0.129286 + - - -1.255089 + - -0.261002 + - -0.105391 + - - 1.393693 + - -0.495148 + - -1.070798 + - - 1.216715 + - -1.080037 + - 0.594867 + - - 1.987637 + - 0.484928 + - 0.295608 + - - -0.118761 + - 1.408293 + - -0.244213 + - - -2.186519 + - 0.291131 + - -0.048561 + - - -1.248041 + - -1.285253 + - 0.254381 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index b898ee7edb..3034372349 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -898,7 +898,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.28644434739087 + value: -28.286444347390862 class: ThermoData xyz_dict: coords: @@ -1001,6 +1001,115 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.980621353724995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.7609 + - -0.558007 + - -0.440224 + - - 1.56619 + - 0.605112 + - 0.287132 + - - 0.027838 + - 0.11305 + - -0.582902 + - - -1.073599 + - 1.170369 + - -0.276081 + - - -2.3311 + - 0.360293 + - 0.093104 + - - -1.758999 + - -0.897098 + - 0.763729 + - - -0.561609 + - -1.25289 + - -0.132373 + - - 2.833285 + - -0.420016 + - -1.522473 + - - 2.499971 + - -1.595608 + - -0.21766 + - - 3.731468 + - -0.336998 + - 0.008895 + - - 0.266346 + - 0.097093 + - -1.649606 + - - -1.227879 + - 1.851401 + - -1.116503 + - - -0.771049 + - 1.7862 + - 0.578451 + - - -2.882465 + - 0.078906 + - -0.812795 + - - -3.01922 + - 0.921316 + - 0.731662 + - - -2.482371 + - -1.7125 + - 0.852411 + - - -1.410686 + - -0.653348 + - 1.774585 + - - -0.91332 + - -1.800157 + - -1.015876 + - - 0.175398 + - -1.885664 + - 0.367715 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index 03e01b83a6..1129e02128 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -241,7 +241,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.62311099374241 + value: -14.623110993742408 class: ThermoData xyz_dict: coords: @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.69928943514843 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.846596 + - -0.546531 + - 0.269161 + - - 0.953161 + - 0.433174 + - -0.489529 + - - -0.716081 + - 0.672405 + - 0.221022 + - - -1.483531 + - -0.936368 + - -0.148806 + - - 1.97624 + - -0.233089 + - 1.308536 + - - 2.835222 + - -0.602238 + - -0.201099 + - - 1.426186 + - -1.556517 + - 0.271365 + - - 0.842024 + - 0.137773 + - -1.538208 + - - 1.391302 + - 1.435809 + - -0.484703 + - - -1.472404 + - -1.136888 + - -1.223517 + - - -0.995859 + - -1.753785 + - 0.386688 + - - -2.52086 + - -0.870337 + - 0.185732 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index 2040e7d793..80c80e1f6a 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.74049662911642 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.792308 + - 0.680171 + - 0.001606 + - - -0.480219 + - -0.035335 + - -0.32143 + - - -0.469683 + - -1.355875 + - 0.219978 + - - 0.735464 + - 0.686657 + - 0.259761 + - - 2.065806 + - 0.02675 + - -0.110316 + - - -1.930336 + - 0.752751 + - 1.085222 + - - -2.648461 + - 0.13598 + - -0.414359 + - - -1.806017 + - 1.690394 + - -0.420828 + - - -0.362698 + - -0.083326 + - -1.418508 + - - -1.218491 + - -1.834321 + - -0.148611 + - - 0.622798 + - 0.715988 + - 1.351003 + - - 0.718885 + - 1.726259 + - -0.088956 + - - 2.218064 + - 0.026841 + - -1.195768 + - - 2.909014 + - 0.556331 + - 0.343622 + - - 2.086594 + - -1.011123 + - 0.230299 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 8423aa7393..30fe5d723d 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.8436644051800792 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.074347 + - -0.681712 + - 0.048416 + - - 1.30623 + - 0.603611 + - 0.160595 + - - 0.015647 + - 0.81638 + - -0.101983 + - - -1.018088 + - -0.172406 + - -0.564704 + - - -2.197011 + - -0.289332 + - 0.416156 + - - 2.532476 + - -0.94642 + - 1.009673 + - - 1.455161 + - -1.523242 + - -0.269696 + - - 2.89834 + - -0.582741 + - -0.669622 + - - 1.896498 + - 1.455733 + - 0.495526 + - - -0.36539 + - 1.827752 + - 0.042412 + - - -1.406337 + - 0.14868 + - -1.541846 + - - -0.57431 + - -1.159931 + - -0.723636 + - - -2.673583 + - 0.683823 + - 0.577092 + - - -2.959749 + - -0.976526 + - 0.036458 + - - -1.860704 + - -0.657478 + - 1.3905 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index fafafa6710..32449214bd 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -753,7 +753,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.18690158841535 + value: -40.18690158841534 class: ThermoData xyz_dict: coords: @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.183061759533718 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.096691 + - -0.574905 + - 0.167671 + - - 1.792886 + - 0.169899 + - 0.465822 + - - 0.875847 + - 0.278518 + - -0.756085 + - - -0.441177 + - 1.017429 + - -0.492962 + - - -1.61748 + - 0.18579 + - 0.639507 + - - -2.228437 + - -1.152 + - -0.433599 + - - 3.734465 + - -0.632426 + - 1.055191 + - - 3.670219 + - -0.076415 + - -0.622125 + - - 2.899782 + - -1.600019 + - -0.165991 + - - 2.022141 + - 1.179961 + - 0.83178 + - - 1.253646 + - -0.333577 + - 1.275961 + - - 1.403645 + - 0.811772 + - -1.559889 + - - 0.665643 + - -0.72381 + - -1.150966 + - - -0.245726 + - 1.985608 + - -0.019812 + - - -0.968796 + - 1.220326 + - -1.430615 + - - -2.689846 + - -0.746801 + - -1.338188 + - - -1.435129 + - -1.852254 + - -0.704447 + - - -2.987197 + - -1.689517 + - 0.138856 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index 1ac0354f6e..937d25e96a 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.18762283161501 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.377697 + - -0.191919 + - 0.084394 + - - 0.75776 + - 0.661956 + - -0.053362 + - - -0.45788 + - -0.260881 + - 0.024512 + - - -1.784225 + - 0.508797 + - -0.036126 + - - -3.007699 + - -0.409488 + - 0.031943 + - - 2.253873 + - -0.95497 + - -1.01838 + - - 0.747988 + - 1.25449 + - -0.972576 + - - 0.760662 + - 1.368531 + - 0.7829 + - - -0.417473 + - -0.984626 + - -0.800185 + - - -0.406866 + - -0.847406 + - 0.949366 + - - -1.820205 + - 1.100748 + - -0.960192 + - - -1.821385 + - 1.232027 + - 0.789183 + - - -3.015848 + - -0.989289 + - 0.961376 + - - -3.015122 + - -1.121255 + - -0.800915 + - - -3.938919 + - 0.163646 + - -0.01159 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -912,7 +1001,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.30928857217809 + value: -30.309288572178083 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 6e7b5a6299..bbe7cf8c44 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.8326167371591906 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.451551 + - -0.574683 + - -1.4e-05 + - - 0.638777 + - 0.72038 + - -4.1e-05 + - - -0.857409 + - 0.556674 + - -1.0e-06 + - - -1.534654 + - -0.587698 + - 5.4e-05 + - - 1.233054 + - -1.182075 + - -0.884185 + - - 2.523712 + - -0.357752 + - -4.6e-05 + - - 1.233094 + - -1.182013 + - 0.88421 + - - 0.919778 + - 1.331586 + - -0.870238 + - - 0.919818 + - 1.331647 + - 0.870101 + - - -1.415677 + - 1.492709 + - -2.2e-05 + - - -2.619356 + - -0.602726 + - 8.0e-05 + - - -1.042278 + - -1.554604 + - 7.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index 4ea7ba1d29..687be90407 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.057170856706946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.578665 + - -0.490365 + - -2.0e-06 + - - 0.540702 + - 0.646688 + - -4.7e-05 + - - -0.834799 + - 0.16174 + - -1.0e-06 + - - -1.959928 + - -0.261481 + - 3.8e-05 + - - 1.461736 + - -1.12252 + - 0.884228 + - - 1.461711 + - -1.122613 + - -0.884162 + - - 2.592699 + - -0.079968 + - -3.8e-05 + - - 0.697869 + - 1.288645 + - 0.875958 + - - 0.697843 + - 1.288551 + - -0.876125 + - - -2.957603 + - -0.624227 + - 7.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index eecd2e9374..00c8fc43bf 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -496,6 +496,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.597797263721615 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.225357 + - -0.161088 + - -0.009312 + - - -0.097119 + - 0.50822 + - 0.098375 + - - -1.171926 + - -0.341346 + - 0.007103 + - - 1.414474 + - -0.576486 + - -1.013956 + - - 1.297743 + - -0.995822 + - 0.69778 + - - 2.028668 + - 0.547381 + - 0.21208 + - - -0.239583 + - 1.518344 + - -0.284757 + - - -1.98182 + - 0.176895 + - 0.02892 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index c63370436e..1f85c570be 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -652,7 +652,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.442664295774707 + value: 15.442664295774705 class: ThermoData xyz_dict: coords: @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.435217527259198 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.067493 + - -5.0e-06 + - 0.024761 + - - -0.621876 + - -1.8e-05 + - -0.037252 + - - 0.175953 + - -1.11752 + - -0.013855 + - - 1.490133 + - -0.710901 + - 0.015664 + - - 1.490135 + - 0.710878 + - 0.015423 + - - 0.175956 + - 1.11749 + - -0.014234 + - - -2.433341 + - 0.000187 + - 1.058504 + - - -2.45799 + - 0.885485 + - -0.482721 + - - -2.45799 + - -0.885682 + - -0.482393 + - - -0.263901 + - -2.102551 + - -0.021408 + - - 2.352308 + - -1.360016 + - 0.020991 + - - 2.352312 + - 1.359992 + - 0.02053 + - - -0.263895 + - 2.10252 + - -0.022121 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 92f432e8cc..0f60d8a7f4 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -863,13 +863,107 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.4311892566223012 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.252976 + - 0.031694 + - 0.032843 + - - 0.757928 + - 0.074766 + - -0.000766 + - - -0.023657 + - 1.156519 + - 0.020771 + - - -1.491855 + - 0.822032 + - -0.081753 + - - -1.516246 + - -0.711428 + - 0.153436 + - - -0.06937 + - -1.190571 + - -0.121395 + - - 2.656044 + - -0.453335 + - -0.866032 + - - 2.686642 + - 1.033352 + - 0.099698 + - - 2.615166 + - -0.554563 + - 0.88736 + - - 0.341696 + - 2.177792 + - 0.064735 + - - -1.884581 + - 1.089794 + - -1.073698 + - - -2.108733 + - 1.36482 + - 0.644048 + - - -2.258516 + - -1.224209 + - -0.46366 + - - -1.77279 + - -0.913157 + - 1.198263 + - - 0.039132 + - -1.619485 + - -1.128847 + - - 0.254041 + - -1.973956 + - 0.575178 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.1998821962695976 + value: -3.1998821962695967 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 5b0d0781f4..bcca3fe080 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -124,7 +124,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.0217483467443 + value: 61.02174834674429 class: ThermoData xyz_dict: coords: @@ -496,6 +496,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.20274891394903 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.27223 + - -0.0772 + - 5.6e-05 + - - -0.126395 + - 0.367003 + - 0.000186 + - - -1.347277 + - -0.102105 + - -2.8e-05 + - - 1.808779 + - 0.290241 + - 0.88247 + - - 1.343035 + - -1.177244 + - -0.000368 + - - 1.808832 + - 0.290925 + - -0.882042 + - - -1.552631 + - -1.178171 + - -0.000446 + - - -2.223242 + - 0.542407 + - 0.000193 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index 5d07ed4eb3..4dfb9c0f40 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -955,13 +955,117 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.901445193507872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.723336 + - -0.148795 + - -0.012642 + - - 2.37058 + - 0.566071 + - 0.040727 + - - 1.178452 + - -0.395333 + - -0.025949 + - - -0.178025 + - 0.319578 + - 0.029858 + - - -1.3545 + - -0.652993 + - -0.047314 + - - -3.008661 + - 0.133776 + - 0.084999 + - - 4.553418 + - 0.562764 + - 0.036638 + - - 3.834798 + - -0.848498 + - 0.823174 + - - 3.831782 + - -0.723055 + - -0.939536 + - - 2.301765 + - 1.28433 + - -0.786921 + - - 2.304496 + - 1.159398 + - 0.962111 + - - 1.245825 + - -1.114845 + - 0.802038 + - - 1.242591 + - -0.989281 + - -0.948413 + - - -0.247508 + - 1.038194 + - -0.797263 + - - -0.255876 + - 0.906062 + - 0.952761 + - - -1.329891 + - -1.356572 + - 0.791082 + - - -1.318648 + - -1.247323 + - -0.964686 + - - -2.914336 + - 0.89805 + - -1.019851 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.172471765631414 + value: -30.172471765631407 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 8a30d33ccd..6660317784 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -955,13 +955,117 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.0994811398138 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.946947 + - -0.514456 + - -0.104451 + - - 1.788801 + - 0.413005 + - 0.273312 + - - 0.431399 + - -0.082734 + - -0.234757 + - - -0.730709 + - 0.844079 + - 0.136704 + - - -2.088446 + - 0.330448 + - -0.326228 + - - -2.352131 + - -0.896333 + - 0.343034 + - - 3.902752 + - -0.138321 + - 0.27405 + - - 3.035824 + - -0.613971 + - -1.192191 + - - 2.797851 + - -1.519302 + - 0.306183 + - - 1.747873 + - 0.521375 + - 1.365364 + - - 1.981362 + - 1.419588 + - -0.122416 + - - 0.470927 + - -0.192699 + - -1.328218 + - - 0.227894 + - -1.082361 + - 0.16549 + - - -0.572206 + - 1.840196 + - -0.296796 + - - -0.766013 + - 0.976289 + - 1.225778 + - - -2.078948 + - 0.189216 + - -1.419904 + - - -2.86562 + - 1.077592 + - -0.098935 + - - -3.180719 + - -1.250284 + - 0.008138 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -68.52614495048954 + value: -68.52614495048951 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index 56550f145f..72423a819a 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.510775913988635 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.418094 + - -0.0742 + - -0.009052 + - - 1.002467 + - 0.508347 + - 0.07136 + - - -0.072606 + - -0.568279 + - -0.07731 + - - -1.796353 + - 0.04471 + - 0.076339 + - - 3.172164 + - 0.712046 + - 0.092891 + - - 2.591798 + - -0.807426 + - 0.786172 + - - 2.589058 + - -0.577461 + - -0.967038 + - - 0.867876 + - 1.262827 + - -0.713475 + - - 0.859744 + - 1.027964 + - 1.025009 + - - 0.015006 + - -1.313409 + - 0.720092 + - - 0.03027 + - -1.102262 + - -1.026349 + - - -1.769896 + - 0.873016 + - -0.985258 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -759,7 +833,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.48675362702907 + value: -24.486753627029064 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index 730abc59bd..261b449614 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.761311796191634 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.538527 + - -0.521211 + - -0.127752 + - - 0.635013 + - 0.643353 + - 0.286063 + - - -0.771968 + - 0.542896 + - -0.291268 + - - -1.381951 + - -0.632287 + - 0.226516 + - - 1.674542 + - -0.547242 + - -1.215147 + - - 2.528861 + - -0.43719 + - 0.329949 + - - 1.098802 + - -1.474033 + - 0.176976 + - - 1.07031 + - 1.597484 + - -0.035315 + - - 0.554634 + - 0.684185 + - 1.379062 + - - -0.718711 + - 0.507646 + - -1.392347 + - - -1.350771 + - 1.440106 + - -0.019266 + - - -2.243833 + - -0.732046 + - -0.187112 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index cbee582745..d33cae3264 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -496,6 +496,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.65850477709139 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.189381 + - -0.152369 + - -0.0 + - - -0.216904 + - 0.388839 + - -1.0e-06 + - - -1.316598 + - -0.320313 + - 2.0e-06 + - - 1.74062 + - 0.197678 + - 0.880756 + - - 1.740619 + - 0.197674 + - -0.880759 + - - 1.193879 + - -1.244317 + - 2.0e-06 + - - -0.298995 + - 1.483642 + - -3.0e-06 + - - -2.382919 + - -0.149623 + - 2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index b3ab446f00..e99f306d8c 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -403,6 +403,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.273202149019106 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.116164 + - -9.6e-05 + - 0.000283 + - - 0.343701 + - 2.8e-05 + - -3.6e-05 + - - 1.586734 + - 0.000137 + - -0.000307 + - - -1.563407 + - -0.143005 + - 1.003932 + - - -1.563803 + - 0.940403 + - -0.377662 + - - -1.563716 + - -0.797799 + - -0.625123 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index 276fc8dfa4..9ee5483519 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -322,7 +322,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 124.33325547278574 + value: 124.33325547278571 class: ThermoData xyz_dict: coords: @@ -404,13 +404,57 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 124.18057973346737 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.12413 + - -0.031028 + - -2.0e-05 + - - -0.316803 + - 0.14498 + - -0.001486 + - - -1.557168 + - -0.068999 + - 0.00082 + - - 1.583496 + - 0.415592 + - 0.888473 + - - 1.365203 + - -1.102377 + - 0.010379 + - - 1.583184 + - 0.398185 + - -0.897212 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 122.41009465686277 + value: 122.41009465686274 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index f59cba7b9e..86b63babd9 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -495,13 +495,67 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.966158083536413 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2e-05 + - 1.733838 + - -0.146885 + - - -7.0e-06 + - 0.333946 + - 0.43072 + - - 1.47912 + - -0.567652 + - -0.066434 + - - -1.479032 + - -0.5677 + - -0.066654 + - - -0.89088 + - 2.269171 + - 0.192553 + - - 0.890858 + - 2.269187 + - 0.19265 + - - 7.2e-05 + - 1.699079 + - -1.238017 + - - -8.9e-05 + - 0.323584 + - 1.517907 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.00094192964213 + value: -31.000941929642124 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index ef06799da9..a7b279eebb 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -403,6 +403,50 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.11607062354345755 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -1.74404 + - 0.0 + - - -2.0e-06 + - -0.418358 + - -0.0 + - - -1.45846 + - 0.525256 + - 0.0 + - - 1.458465 + - 0.525242 + - 0.0 + - - 0.932049 + - -2.293702 + - -0.0 + - - -0.932072 + - -2.293693 + - -0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index cf53265863..3a996efa7c 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -495,13 +495,67 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -118.76225915824088 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.368784 + - 1.0e-06 + - 0.090618 + - - 0.074637 + - 5.0e-06 + - -0.354071 + - - 0.713997 + - -1.096431 + - 0.134419 + - - 0.714059 + - 1.096308 + - 0.134637 + - - -1.410553 + - -0.000107 + - 1.182795 + - - -1.877325 + - -0.889701 + - -0.288372 + - - -1.877275 + - 0.889808 + - -0.288193 + - - 0.1936 + - 0.000111 + - -1.44592 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -118.89015132484491 + value: -118.89015132484488 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index 0c7cfb3cc5..17b7bd35c6 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -91.84323646703926 + value: -91.84323646703923 class: ThermoData xyz_dict: coords: @@ -403,6 +403,50 @@ calculated_data: - F - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.76508600894311 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 1.379451 + - - 0.0 + - -0.0 + - 0.060999 + - - 1.075321 + - 0.0 + - -0.696224 + - - -1.075321 + - -0.0 + - -0.696224 + - - 0.936146 + - -0.0 + - 1.916559 + - - -0.936146 + - -0.0 + - 1.916559 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index 69bf301c75..fef04fa514 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -681,7 +681,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -94.88493486593401 + value: -94.88493486593399 class: ThermoData xyz_dict: coords: @@ -863,13 +863,107 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.02916541123973 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.543702 + - 1.803138 + - 0.016406 + - - 0.00602 + - 0.399121 + - 0.247597 + - - -1.317515 + - 0.382814 + - -0.177374 + - - -2.001832 + - -0.825188 + - 0.101059 + - - 0.72598 + - -0.571417 + - -0.49733 + - - 1.892861 + - -1.050761 + - 0.129147 + - - -0.030319 + - 2.528924 + - 0.598014 + - - 0.459013 + - 2.049515 + - -1.044867 + - - 1.59343 + - 1.869657 + - 0.314612 + - - 0.067158 + - 0.124021 + - 1.320884 + - - -3.03071 + - -0.69167 + - -0.23975 + - - -2.008976 + - -1.038883 + - 1.181286 + - - -1.550173 + - -1.673944 + - -0.423229 + - - 2.2834 + - -1.859249 + - -0.493632 + - - 2.670799 + - -0.278197 + - 0.221665 + - - 1.683813 + - -1.448158 + - 1.134946 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -89.5189842334547 + value: -89.51898423345467 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index a76e9098ca..c5d842782d 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -495,6 +495,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.67280518982841 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.002187 + - 0.003053 + - 1.766167 + - - -0.000316 + - 0.000496 + - 0.24752 + - - -0.967633 + - 1.382685 + - -0.37549 + - - 1.682435 + - 0.146241 + - -0.370088 + - - -0.713418 + - -1.530543 + - -0.370315 + - - -1.028397 + - -0.085709 + - 2.127903 + - - 0.43285 + - 0.936702 + - 2.127944 + - - 0.587668 + - -0.839979 + - 2.131149 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index 94e7233e63..04ff319300 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.84959431453888 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.937511 + - -0.21203 + - -0.0002 + - - 0.693722 + - 0.174031 + - 9.3e-05 + - - -0.551652 + - 0.558132 + - 0.000386 + - - -1.742311 + - -0.367924 + - 2.0e-06 + - - 2.482928 + - -0.380093 + - -0.925196 + - - 2.48307 + - -0.38104 + - 0.92454 + - - -0.763372 + - 1.627247 + - 0.00095 + - - -1.430884 + - -1.414567 + - -0.000552 + - - -2.371299 + - -0.194826 + - 0.881279 + - - -2.371426 + - -0.193932 + - -0.881009 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index 8dacb06521..d30aa50604 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -545,7 +545,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.766437138873336 + value: -7.766437138873334 class: ThermoData xyz_dict: coords: @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.753891696098256 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.544512 + - 0.093662 + - -0.26172 + - - 1.238408 + - 0.697988 + - 0.261162 + - - -0.031321 + - -0.03166 + - -0.215247 + - - -0.127176 + - -1.443544 + - 0.188484 + - - -1.304886 + - 0.688643 + - 0.270117 + - - -2.567951 + - 0.127988 + - -0.205807 + - - 2.668933 + - -0.943117 + - 0.068663 + - - 3.41283 + - 0.655983 + - 0.09484 + - - 2.572731 + - 0.099294 + - -1.357483 + - - 1.177232 + - 1.749927 + - -0.047748 + - - 1.248612 + - 0.704208 + - 1.360698 + - - -0.043019 + - -0.024967 + - -1.31564 + - - 0.035716 + - -1.523538 + - 1.190212 + - - 0.594455 + - -1.996712 + - -0.261938 + - - -1.257186 + - 1.745883 + - -0.015152 + - - -1.313881 + - 0.667506 + - 1.370285 + - - -2.510461 + - -0.88197 + - -0.089511 + - - -2.641087 + - 0.278317 + - -1.209182 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index c4ee1ad7f5..836c2b6d1f 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.054645697058024 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.768634 + - -0.716722 + - 0.003726 + - - -0.478267 + - 0.03763 + - -0.316554 + - - -0.535824 + - 1.388186 + - 0.246798 + - - 0.745041 + - -0.671596 + - 0.273208 + - - 1.974521 + - 0.038071 + - -0.103463 + - - -1.914775 + - -0.777222 + - 1.08687 + - - -1.747987 + - -1.73122 + - -0.408546 + - - -2.636769 + - -0.201417 + - -0.420921 + - - -0.349217 + - 0.039751 + - -1.41761 + - - -1.194347 + - 1.959465 + - -0.273628 + - - 0.383243 + - 1.809271 + - 0.137053 + - - 0.662555 + - -0.642537 + - 1.365815 + - - 0.730374 + - -1.730407 + - -0.033441 + - - 2.198923 + - -0.152001 + - -1.07607 + - - 2.759563 + - -0.302697 + - 0.441374 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index 946d0bee6e..a1bc57f0c1 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -495,6 +495,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.524073007385248 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.488154 + - -0.58012 + - 5.0e-05 + - - -2.177889 + - 0.06737 + - 5.8e-05 + - - 0.488154 + - 0.58012 + - 5.0e-05 + - - 2.177889 + - -0.06737 + - 5.8e-05 + - - -0.379999 + - -1.197473 + - 0.890986 + - - -0.380005 + - -1.197468 + - -0.890889 + - - 0.380005 + - 1.197468 + - -0.890889 + - - 0.379999 + - 1.197473 + - 0.890986 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 9abd45b58e..979518b94f 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -283,7 +283,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.121563380455358 + value: -6.121563380455356 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index 8370087abf..9768a52965 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -495,6 +495,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -105.68811828713659 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.688082 + - -0.311692 + - 0.503813 + - - 1.423927 + - 0.154561 + - -0.560915 + - - -0.688082 + - 0.311692 + - 0.503813 + - - -1.423927 + - -0.154561 + - -0.560915 + - - 0.606224 + - -1.402926 + - 0.426034 + - - 1.206447 + - -0.058108 + - 1.438361 + - - -0.606224 + - 1.402926 + - 0.426034 + - - -1.206447 + - 0.058108 + - 1.438361 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index c07db3b4fd..a159ef476c 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -863,13 +863,107 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -79.10699937802549 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.974918 + - -0.117068 + - 0.000269 + - - 1.717492 + - 0.513443 + - 0.000229 + - - 0.646101 + - -0.400996 + - 0.000289 + - - -0.646118 + - 0.400976 + - 0.000238 + - - -1.717509 + - -0.513463 + - 0.000297 + - - -2.974935 + - 0.117048 + - 0.000257 + - - 3.115651 + - -0.748921 + - -0.891195 + - - 3.115652 + - -0.748806 + - 0.891814 + - - 3.735424 + - 0.667647 + - 0.000218 + - - 0.677697 + - -1.053285 + - 0.888326 + - - 0.677696 + - -1.053398 + - -0.887666 + - - -0.677714 + - 1.053264 + - -0.8878 + - - -0.677713 + - 1.053379 + - 0.888192 + - - -3.735441 + - -0.667667 + - 0.000307 + - - -3.115668 + - 0.748901 + - 0.89172 + - - -3.115668 + - 0.748786 + - -0.891288 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -79.79573872010981 + value: -79.79573872010978 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index 879e5f6295..104fdcd865 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.508152690323483 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.799399 + - -0.432641 + - 0.096127 + - - 0.675532 + - 0.942969 + - -0.356994 + - - -0.675493 + - 0.942886 + - 0.356875 + - - -1.799234 + - -0.432801 + - -0.096326 + - - 1.14368 + - -1.398635 + - -0.573979 + - - 1.229203 + - 1.845775 + - -0.078002 + - - 0.546314 + - 0.952772 + - -1.441005 + - - -0.546277 + - 0.952637 + - 1.440887 + - - -1.229247 + - 1.845657 + - 0.077936 + - - -1.14343 + - -1.398774 + - 0.573728 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index fd04ed5b46..1f348cc925 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.89170872968561 + value: 54.8917087296856 class: ThermoData xyz_dict: coords: @@ -403,6 +403,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.247026411504784 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.227548 + - 0.01648 + - 1.0e-06 + - - 0.11632 + - 0.003647 + - 1.0e-06 + - - 1.386776 + - -0.152879 + - -2.0e-06 + - - -1.810805 + - 0.024948 + - -0.921647 + - - -1.810806 + - 0.024942 + - 0.921648 + - - 2.025856 + - 0.742256 + - -1.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -453,7 +497,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.57146354047797 + value: 58.57146354047796 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 1f53d00b4a..7763ecf974 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.5143173748836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.343802 + - -2.1e-05 + - 5.0e-06 + - - 1.705585 + - -1.2e-05 + - 2.0e-06 + - - 0.73225 + - 1.460716 + - 1.0e-06 + - - -0.850913 + - 0.701722 + - -1.0e-06 + - - -2.055905 + - 1.405313 + - -3.0e-06 + - - -3.252848 + - 0.698396 + - -5.0e-06 + - - -3.252856 + - -0.698363 + - -5.0e-06 + - - -2.055921 + - -1.405293 + - -4.0e-06 + - - -0.850921 + - -0.701716 + - -2.0e-06 + - - 0.732233 + - -1.460728 + - 0.0 + - - -2.054526 + - 2.48956 + - -2.0e-06 + - - -4.192141 + - 1.239906 + - -6.0e-06 + - - -4.192155 + - -1.239862 + - -7.0e-06 + - - -2.054554 + - -2.48954 + - -4.0e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index 74ce7086f8..7a8fe9f477 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -209,7 +209,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.338211314920414 + value: 28.33821131492041 class: ThermoData xyz_dict: coords: @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.44651422662585 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.844103 + - -0.114013 + - 0.0 + - - 0.609259 + - 0.396844 + - -0.0 + - - -0.60926 + - -0.396856 + - -0.0 + - - -1.844104 + - 0.114001 + - 0.0 + - - 2.725512 + - 0.51697 + - 0.0 + - - 2.013758 + - -1.186901 + - 0.0 + - - 0.47611 + - 1.477829 + - -0.0 + - - -0.476111 + - -1.477841 + - -0.0 + - - -2.725514 + - -0.516982 + - 0.0 + - - -2.013759 + - 1.186888 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index ccead8f7d9..235f37cd35 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.462910220193165 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.333756 + - 4.8e-05 + - -2.2e-05 + - - 0.698878 + - 1.4e-05 + - -5.0e-06 + - - -0.266774 + - 1.470246 + - 0.057877 + - - -1.886141 + - 0.698645 + - -0.305688 + - - -1.886106 + - -0.698722 + - 0.305733 + - - -0.266715 + - -1.470257 + - -0.057867 + - - -2.666353 + - 1.328401 + - 0.129049 + - - -2.019786 + - 0.66064 + - -1.389527 + - - -2.666301 + - -1.32851 + - -0.128988 + - - -2.01973 + - -0.660723 + - 1.389575 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index 12792ea784..a32c5ba42e 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -652,7 +652,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.986608632328306 + value: -23.9866086323283 class: ThermoData xyz_dict: coords: @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.314886310072584 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.06356 + - -0.603878 + - 0.239263 + - - -1.028961 + - 0.504566 + - -0.800692 + - - -0.003112 + - 1.348571 + - -0.04253 + - - 1.026334 + - 0.566048 + - 0.776067 + - - 2.13916 + - -0.523942 + - -0.202499 + - - -2.654301 + - 0.360195 + - 0.971345 + - - -0.526833 + - -0.173691 + - -1.496163 + - - -1.687855 + - 1.143767 + - -1.392009 + - - -0.529092 + - 2.031815 + - 0.638273 + - - 0.520211 + - 1.975088 + - -0.77567 + - - 0.543812 + - -0.040915 + - 1.54366 + - - 1.702079 + - 1.261227 + - 1.28033 + - - 1.294609 + - -1.564146 + - -0.327067 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index f3c143c9fd..b26d7c030c 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.12465433339829 + value: 58.124654333398276 class: ThermoData xyz_dict: coords: @@ -541,6 +541,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 51.80320294453331 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.230597 + - 0.606595 + - 0.0 + - - 0.084643 + - 1.288672 + - 0.0 + - - -1.140671 + - 0.762324 + - -0.0 + - - -1.158392 + - -0.57114 + - 0.0 + - - -0.089904 + - -1.369122 + - -0.0 + - - 1.073764 + - -0.717733 + - 0.0 + - - 0.155929 + - 2.374207 + - -0.0 + - - -2.134136 + - -1.052171 + - 0.0 + - - 1.978224 + - -1.322232 + - -0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index 47a1ba32e8..40477bb767 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -605,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -111.80515296100491 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.249473 + - -1.320334 + - 0.258628 + - - -1.007473 + - -0.866416 + - -0.182418 + - - -1.267941 + - 0.444235 + - 0.258921 + - - -0.246529 + - 1.305687 + - -0.182754 + - - 1.018911 + - 0.876093 + - 0.258281 + - - 1.254154 + - -0.439386 + - -0.182958 + - - -1.765794 + - -1.518616 + - 0.252121 + - - -1.050744 + - -0.903429 + - -1.28805 + - - -0.257356 + - 1.361316 + - -1.2884 + - - -0.432031 + - 2.288648 + - 0.251548 + - - 1.30751 + - -0.458263 + - -1.288616 + - - 2.198278 + - -0.770047 + - 0.251244 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -685,7 +759,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -117.2130292044896 + value: -117.21302920448957 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index 4b229388db..d2ff10eeb3 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.463160932289398 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.709599 + - 0.32213 + - 0.292871 + - - -1.325537 + - 0.160797 + - -0.908743 + - - -0.370413 + - -1.012782 + - -0.668033 + - - 0.370098 + - -1.007943 + - 0.675 + - - 1.325206 + - 0.167348 + - 0.90725 + - - 2.709335 + - 0.319946 + - -0.29543 + - - -3.294637 + - -0.860885 + - 0.023928 + - - -1.748257 + - 0.105804 + - -1.914363 + - - -0.805216 + - 1.120542 + - -0.840095 + - - 0.361804 + - -1.013427 + - -1.484953 + - - -0.933629 + - -1.949797 + - -0.753338 + - - 0.933327 + - -1.944311 + - 0.767052 + - - -0.362125 + - -1.002713 + - 1.491897 + - - 0.804895 + - 1.126574 + - 0.831612 + - - 1.747875 + - 0.119651 + - 1.913265 + - - 3.294457 + - -0.861007 + - -0.017756 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -963,7 +1057,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.96766107010498 + value: -28.967661070104974 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index 45cdca05af..02e466f7e5 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -76.61437851767799 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.710339 + - 2.0e-06 + - -0.0 + - - 1.372082 + - 1.0e-06 + - -0.0 + - - 0.696148 + - 1.212582 + - -0.0 + - - -0.69615 + - 1.212581 + - 0.0 + - - -1.372082 + - -1.0e-06 + - 0.0 + - - -2.710339 + - -2.0e-06 + - 0.0 + - - -0.696148 + - -1.212582 + - 0.0 + - - 0.69615 + - -1.212581 + - 0.0 + - - 1.259089 + - 2.138146 + - -0.0 + - - -1.259092 + - 2.138144 + - 0.0 + - - -1.259089 + - -2.138146 + - 0.0 + - - 1.259092 + - -2.138144 + - 0.0 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 47677afe11..809c1106cd 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -75.02967088117482 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000523 + - -1.382042 + - -0.285647 + - - -1.168623 + - -0.737382 + - 0.196525 + - - -1.169186 + - 0.736492 + - -0.196511 + - - -0.000526 + - 1.382042 + - 0.285647 + - - 1.168619 + - 0.737382 + - -0.196525 + - - 1.169183 + - -0.736492 + - 0.196511 + - - -1.225549 + - -0.823667 + - 1.294354 + - - -2.023805 + - -1.261372 + - -0.241345 + - - -1.226191 + - 0.822734 + - -1.29434 + - - -2.024762 + - 1.259832 + - 0.241369 + - - 1.225546 + - 0.823667 + - -1.294354 + - - 2.023802 + - 1.261372 + - 0.241344 + - - 1.226188 + - -0.822734 + - 1.294339 + - - 2.024758 + - -1.259832 + - -0.241369 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index 26449848cf..c74b8a1542 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.72433987923736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.875639 + - -0.590965 + - -0.014145 + - - 1.931018 + - 0.334749 + - 0.118558 + - - 0.572747 + - 0.289185 + - -0.519473 + - - -0.572746 + - 0.289104 + - 0.519523 + - - -1.931016 + - 0.334778 + - -0.118501 + - - -2.875643 + - -0.590951 + - 0.014054 + - - 2.724912 + - -1.47503 + - -0.627853 + - - 3.838201 + - -0.503072 + - 0.478626 + - - 2.12541 + - 1.204669 + - 0.746831 + - - 0.445633 + - 1.163005 + - -1.175011 + - - 0.486011 + - -0.596825 + - -1.158263 + - - -0.486014 + - -0.597011 + - 1.158169 + - - -0.445627 + - 1.162816 + - 1.175203 + - - -2.125403 + - 1.2048 + - -0.746632 + - - -3.838204 + - -0.502974 + - -0.478702 + - - -2.724921 + - -1.475116 + - 0.62762 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index fe7e0da35b..0b62a66199 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -495,13 +495,67 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.283397779915646 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.44122 + - -1.106423 + - -0.0 + - - -1.117707 + - 0.030411 + - 0.0 + - - -0.357692 + - 1.162056 + - 0.0 + - - 0.871064 + - 0.682815 + - -0.0 + - - 0.838949 + - -0.664678 + - -0.0 + - - -2.197116 + - 0.046042 + - -0.0 + - - 1.786725 + - 1.254619 + - -0.0 + - - 1.59747 + - -1.326595 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.04078535415777 + value: 45.040785354157755 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index 425f9638df..fa96ac2a2a 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -541,6 +541,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.341340567114223 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.998316 + - 0.51759 + - 0.0 + - - -0.104664 + - 1.229092 + - 0.0 + - - -1.129351 + - 0.309753 + - 0.0 + - - -0.634468 + - -0.967081 + - -0.0 + - - 0.735403 + - -0.820461 + - -0.0 + - - 2.005782 + - 0.906145 + - -0.0 + - - -2.162778 + - 0.621033 + - -0.0 + - - -1.104261 + - -1.936308 + - 0.0 + - - 1.412901 + - -1.56398 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index dcc106408e..7abdaed780 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -541,6 +541,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.30214879638161 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.005042 + - 0.409675 + - -0.0 + - - -0.08103 + - 1.205246 + - 0.0 + - - -1.104149 + - 0.354888 + - -0.0 + - - -0.674487 + - -0.989784 + - 0.0 + - - 0.702051 + - -0.911022 + - 0.0 + - - 1.917222 + - 0.833033 + - -0.0 + - - -2.11443 + - 0.73697 + - 0.0 + - - -1.275828 + - -1.883986 + - -0.0 + - - 1.469047 + - -1.669142 + - -0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index 64e219fd81..6902916e7d 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.610611427409165 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.95981 + - -1.511179 + - 0.281927 + - - -0.722114 + - -0.139718 + - -0.352341 + - - -1.915905 + - 0.796868 + - -0.146808 + - - 0.766616 + - 0.712802 + - 0.322534 + - - 2.103552 + - -0.355808 + - -0.295409 + - - -0.11087 + - -2.184113 + - 0.133839 + - - -1.132586 + - -1.4149 + - 1.358278 + - - -1.840366 + - -1.987279 + - -0.166435 + - - -0.54588 + - -0.260468 + - -1.427693 + - - -2.087364 + - 0.983966 + - 0.918693 + - - -1.759058 + - 1.759259 + - -0.64091 + - - -2.824204 + - 0.342345 + - -0.556484 + - - 3.041558 + - 0.12994 + - -0.018478 + - - 2.077976 + - -1.348873 + - 0.158576 + - - 2.063101 + - -0.444181 + - -1.384393 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index 89aa0a1a02..529c11d48e 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.74124516451421 + value: -56.7412451645142 class: ThermoData xyz_dict: coords: @@ -305,6 +305,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.92313879153249 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.079948 + - -0.129185 + - 0.007271 + - - -0.51462 + - 1.00627 + - -0.288306 + - - -1.74288 + - 0.379274 + - 0.351594 + - - -2.100603 + - -0.854457 + - -0.222838 + - - -0.616192 + - 1.080381 + - -1.370115 + - - -0.272448 + - 1.976935 + - 0.143878 + - - -2.587933 + - 1.057656 + - 0.175918 + - - -1.596672 + - 0.306066 + - 1.439464 + - - -1.374444 + - -1.468687 + - -0.061022 + isotopes: + - 79 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Br + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index 86fc98b115..7632089ded 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.46739422723781 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.229723 + - 1.556725 + - 0.015575 + - - 0.243559 + - 0.433764 + - 0.342433 + - - 0.981393 + - -1.228192 + - 0.000384 + - - -1.117212 + - 0.639515 + - -0.340015 + - - -2.221172 + - -0.312114 + - 0.122327 + - - 2.18457 + - 1.408404 + - 0.524772 + - - 1.424431 + - 1.60363 + - -1.06167 + - - 0.818091 + - 2.525927 + - 0.321283 + - - 0.091968 + - 0.395506 + - 1.428188 + - - 1.208515 + - -1.02743 + - -1.312923 + - - -0.983683 + - 0.562342 + - -1.426978 + - - -1.426819 + - 1.675886 + - -0.145727 + - - -2.397634 + - -0.215993 + - 1.199731 + - - -1.957139 + - -1.353045 + - -0.081572 + - - -3.163165 + - -0.091396 + - -0.388864 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 50ea4ed3e6..c84d98c828 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -465,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.932905699235103 + value: 28.9329056992351 class: ThermoData xyz_dict: coords: @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.97636347437279 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.058033 + - -0.000415 + - -0.000261 + - - 0.601839 + - -0.000128 + - -0.000219 + - - -0.601747 + - 0.000116 + - -0.000192 + - - -2.057941 + - 0.000418 + - -0.00017 + - - 2.458081 + - 0.869183 + - -0.533772 + - - 2.457736 + - -0.897353 + - -0.486687 + - - 2.457963 + - 0.026695 + - 1.019637 + - - -2.45766 + - 0.870148 + - -0.533712 + - - -2.457814 + - 0.027747 + - 1.019744 + - - -2.458028 + - -0.896386 + - -0.486528 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 837d07a9b5..39d4ea93b4 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 114.66128713327788 + value: 114.66128713327785 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 254a9a9c2e..56be02099b 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -771,13 +771,97 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.662014680091524 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.348541 + - 1.452106 + - -0.007982 + - - 0.27459 + - 0.437747 + - 0.357032 + - - 0.884726 + - -1.241989 + - -0.069103 + - - -1.064828 + - 0.6976 + - -0.328077 + - - -2.204752 + - -0.217837 + - 0.11993 + - - 1.519839 + - 1.466462 + - -1.08815 + - - 2.294151 + - 1.223789 + - 0.488281 + - - 1.02668 + - 2.452604 + - 0.303421 + - - 0.141202 + - 0.395573 + - 1.441052 + - - -0.924405 + - 0.631068 + - -1.413236 + - - -1.327271 + - 1.742594 + - -0.111775 + - - -2.371247 + - -0.142117 + - 1.200241 + - - -3.138177 + - 0.055564 + - -0.380771 + - - -1.986964 + - -1.262893 + - -0.113917 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.45265230103885 + value: -38.45265230103884 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 4df0fcaabb..dfd03a3c22 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -541,6 +541,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.015427365639056 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.423923 + - -0.288373 + - -0.05863 + - - 0.097189 + - 0.906116 + - 0.286818 + - - -1.210337 + - 0.440749 + - -0.336027 + - - -1.684932 + - -0.764151 + - 0.216187 + - - 0.425048 + - 1.862783 + - -0.122199 + - - 0.020103 + - 0.965023 + - 1.372699 + - - -1.971532 + - 1.201725 + - -0.123846 + - - -1.094016 + - 0.379999 + - -1.428517 + - - -1.018154 + - -1.439507 + - 0.044652 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index 287e8d78ad..de6b63cfde 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -496,6 +496,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.532732460649411 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.230554 + - -0.276611 + - 0.015981 + - - -0.013094 + - 0.53553 + - -0.028845 + - - -1.196249 + - -0.254825 + - -0.047113 + - - 1.279183 + - -1.205579 + - -0.541947 + - - 2.139339 + - 0.111493 + - 0.461066 + - - -0.062676 + - 1.135457 + - -0.952709 + - - -0.023991 + - 1.260525 + - 0.802717 + - - -1.143646 + - -0.856391 + - 0.703035 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index b4e609b03b..1a8fdbce6f 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.83620804095716 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.64318 + - -1.464632 + - -0.123668 + - - -0.417827 + - -0.011851 + - 0.307841 + - - 0.69476 + - 0.576519 + - -0.356648 + - - 1.953444 + - 0.140968 + - 0.095559 + - - -1.620457 + - 0.871048 + - -0.007328 + - - -0.817807 + - -1.514749 + - -1.203376 + - - 0.215108 + - -2.099135 + - 0.114938 + - - -1.515603 + - -1.883746 + - 0.38782 + - - -0.231433 + - 0.009999 + - 1.396095 + - - 2.066158 + - 0.279224 + - 1.183141 + - - 2.706408 + - 0.748606 + - -0.413468 + - - 2.150367 + - -0.916353 + - -0.135937 + - - -2.515938 + - 0.504134 + - 0.50297 + - - -1.813613 + - 0.876185 + - -1.084889 + - - -1.431704 + - 1.899759 + - 0.310375 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index 3591adc165..2f9519f0da 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.576457767718033 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.03051 + - -1.341108 + - 0.091427 + - - 1.443284 + - -0.072807 + - -0.536404 + - - 0.549843 + - 0.760369 + - 0.399116 + - - 0.134555 + - 2.078779 + - -0.264524 + - - -0.664506 + - -0.011538 + - 0.948559 + - - -1.898429 + - -0.607172 + - -0.283088 + - - 1.255852 + - -2.067937 + - 0.358393 + - - 2.592717 + - -1.109829 + - 1.003379 + - - 2.715657 + - -1.838776 + - -0.601786 + - - 0.874499 + - -0.33171 + - -1.438411 + - - 2.264919 + - 0.569451 + - -0.876395 + - - 1.150084 + - 1.006121 + - 1.289689 + - - -0.446834 + - 2.704081 + - 0.421701 + - - -0.479923 + - 1.894888 + - -1.151114 + - - 1.014416 + - 2.651372 + - -0.574722 + - - -1.250803 + - 0.641942 + - 1.601324 + - - -0.354052 + - -0.865846 + - 1.553018 + - - -1.169445 + - -1.618378 + - -0.789616 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 59886e728e..d1e7fbd932 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -863,13 +863,107 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.005249003841033 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.728418 + - -0.789961 + - 0.003666 + - - -0.459855 + - 0.003473 + - -0.334705 + - - -0.58966 + - 1.465338 + - 0.109903 + - - 0.779601 + - -0.681763 + - 0.280123 + - - 2.092436 + - -0.128244 + - -0.055436 + - - -1.655539 + - -1.82704 + - -0.341189 + - - -2.614354 + - -0.343897 + - -0.459831 + - - -1.898611 + - -0.812105 + - 1.086975 + - - -0.330018 + - -0.0099 + - -1.427904 + - - -1.452232 + - 1.948185 + - -0.360697 + - - -0.724469 + - 1.532496 + - 1.196701 + - - 0.297179 + - 2.050661 + - -0.154235 + - - 0.77976 + - -1.738001 + - -0.018175 + - - 0.684576 + - -0.674552 + - 1.374771 + - - 2.165582 + - 0.82976 + - 0.272866 + - - 2.203553 + - -0.089354 + - -1.065246 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.652129476578818 + value: -19.65212947657881 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index 9a3d9ea483..72f23b6e8c 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -817,13 +817,102 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.17187374877788 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.007298 + - -1.468826 + - -0.105493 + - - -0.878635 + - -0.004427 + - 0.328023 + - - -2.169347 + - 0.772371 + - 0.023839 + - - 0.309788 + - 0.703326 + - -0.341037 + - - 1.983031 + - 0.104484 + - 0.125723 + - - -1.86898 + - -1.941884 + - 0.37591 + - - -1.150751 + - -1.545955 + - -1.190518 + - - -0.120054 + - -2.04913 + - 0.162964 + - - -0.707512 + - 0.019763 + - 1.411745 + - - -3.028894 + - 0.310095 + - 0.519525 + - - -2.103445 + - 1.81078 + - 0.36531 + - - -2.376908 + - 0.786954 + - -1.052808 + - - 0.32834 + - 1.758161 + - -0.050571 + - - 0.219103 + - 0.674368 + - -1.431488 + - - 1.946282 + - -1.06964 + - -0.529892 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.045860224560105 + value: -27.045860224560098 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index 3cab5d064e..bdb4bf0126 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.35703874460408 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.705972 + - 0.805107 + - 0.00975 + - - -0.450062 + - -0.00376 + - -0.334666 + - - -0.566608 + - -1.459607 + - 0.132587 + - - 0.792757 + - 0.667063 + - 0.250259 + - - 1.942275 + - -0.035995 + - -0.200447 + - - -1.638777 + - 1.834227 + - -0.359443 + - - -2.597425 + - 0.349065 + - -0.432001 + - - -1.862236 + - 0.848471 + - 1.094495 + - - -0.321802 + - -0.002122 + - -1.4257 + - - 0.346206 + - -2.013645 + - -0.09694 + - - -0.729092 + - -1.508027 + - 1.216684 + - - -1.409977 + - -1.962377 + - -0.351837 + - - 0.728309 + - 0.658946 + - 1.351914 + - - 0.826563 + - 1.721783 + - -0.067924 + - - 2.716158 + - 0.351785 + - 0.217345 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index d570d62fe1..96e905eeb6 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.290387400355005 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.46766 + - -1.531666 + - -0.19642 + - - -0.432442 + - -0.010292 + - 0.026735 + - - -0.493486 + - 0.22568 + - 1.479186 + - - -1.658269 + - 0.640442 + - -0.623203 + - - 0.852735 + - 0.589551 + - -0.599535 + - - 2.058345 + - 0.062972 + - 0.052521 + - - -1.392125 + - -1.948881 + - 0.210865 + - - 0.366012 + - -2.022585 + - 0.316318 + - - -0.410656 + - -1.77964 + - -1.262317 + - - 0.427868 + - 0.007563 + - 1.856369 + - - -0.624326 + - 1.221366 + - 1.647107 + - - -1.644079 + - 1.728942 + - -0.488807 + - - -2.576039 + - 0.256814 + - -0.168717 + - - -1.692746 + - 0.438138 + - -1.698485 + - - 0.839002 + - 0.432191 + - -1.691854 + - - 0.835062 + - 1.674007 + - -0.435665 + - - 2.292295 + - -0.849793 + - -0.324284 + - - 2.853047 + - 0.661152 + - -0.145419 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index f30a212ea8..60468b35e8 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -753,7 +753,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.39634409884073 + value: -45.396344098840714 class: ThermoData xyz_dict: coords: @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.313244699766024 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.807679 + - 0.928953 + - 1.269079 + - - 0.675038 + - 0.085867 + - -0.005933 + - - -0.929221 + - -0.858148 + - -0.013508 + - - -2.200178 + - 0.444257 + - 0.012917 + - - 1.753505 + - -1.00875 + - -0.027411 + - - 0.796719 + - 0.967713 + - -1.255571 + - - 1.784473 + - 1.428099 + - 1.287857 + - - 0.043348 + - 1.709813 + - 1.321797 + - - 0.723226 + - 0.30644 + - 2.163728 + - - -3.158904 + - -0.079166 + - 0.008507 + - - -2.150612 + - 1.082696 + - -0.87178 + - - -2.143065 + - 1.053803 + - 0.917326 + - - 2.747794 + - -0.548267 + - -0.02465 + - - 1.677981 + - -1.658362 + - 0.849668 + - - 1.670309 + - -1.631113 + - -0.92336 + - - 0.032141 + - 1.749803 + - -1.277573 + - - 1.773431 + - 1.467222 + - -1.267577 + - - 0.704249 + - 0.372972 + - -2.168135 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index db2db31db7..552de3f37b 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -753,7 +753,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.669099615949435 + value: -47.66909961594942 class: ThermoData xyz_dict: coords: @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.05316364447648 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.131939 + - -0.855705 + - -1.464331 + - - -0.243771 + - -0.394864 + - -0.002773 + - - -0.954652 + - 1.32858 + - -0.084137 + - - -1.215341 + - -1.307118 + - 0.758359 + - - 1.127345 + - -0.398805 + - 0.709679 + - - 2.253195 + - 0.402335 + - 0.052515 + - - 0.481538 + - -0.178218 + - -2.063399 + - - 0.32649 + - -1.850346 + - -1.502153 + - - -1.119436 + - -0.92006 + - -1.929958 + - - -1.082764 + - 1.513385 + - 1.243902 + - - -0.84271 + - -2.339162 + - 0.755185 + - - -2.207326 + - -1.297435 + - 0.300064 + - - -1.319604 + - -0.994849 + - 1.802391 + - - 1.438259 + - -1.449797 + - 0.798996 + - - 0.979308 + - -0.042308 + - 1.736604 + - - 1.968519 + - 1.449627 + - -0.079413 + - - 2.522651 + - -0.001784 + - -0.927984 + - - 3.151813 + - 0.369903 + - 0.676322 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index e42202e50f..1760d0bab9 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.77912818890399 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.260536 + - -0.808363 + - 0.336385 + - - 3.9e-05 + - -0.006166 + - -0.018151 + - - 0.001202 + - 0.185093 + - -1.482714 + - - 0.003846 + - 1.331051 + - 0.750014 + - - 1.255376 + - -0.816094 + - 0.337379 + - - -1.278675 + - -1.75338 + - -0.213284 + - - -2.166428 + - -0.248424 + - 0.075759 + - - -1.301053 + - -1.024392 + - 1.408594 + - - -0.807776 + - 0.741576 + - -1.750317 + - - 0.813792 + - 0.736595 + - -1.749685 + - - -0.880165 + - 1.927144 + - 0.496053 + - - 0.891714 + - 1.921686 + - 0.496751 + - - 0.002949 + - 1.178531 + - 1.835454 + - - 1.268152 + - -1.76119 + - -0.212304 + - - 2.164896 + - -0.261718 + - 0.077499 + - - 1.293703 + - -1.032396 + - 1.409613 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -1245,7 +1339,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.589212984232 + value: -27.589212984231995 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index efa780d076..8ef0ef8d89 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -817,13 +817,102 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.814649887902732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.839692 + - 0.726864 + - 1.261029 + - - 0.34729 + - 0.005608 + - 0.000115 + - - -1.515041 + - -0.076582 + - 0.000218 + - - 0.839745 + - 0.722571 + - -1.263224 + - - 0.813872 + - -1.457807 + - 0.002611 + - - 0.49421 + - 1.765046 + - 1.286165 + - - 0.483687 + - 0.228709 + - 2.166264 + - - 1.936717 + - 0.739555 + - 1.281902 + - - -1.737498 + - 1.251757 + - -0.002079 + - - 0.483792 + - 0.221331 + - -2.166775 + - - 0.49425 + - 1.760657 + - -1.291913 + - - 1.93677 + - 0.735209 + - -1.284086 + - - 0.457604 + - -1.988412 + - 0.890504 + - - 1.908776 + - -1.494342 + - 0.00271 + - - 0.457666 + - -1.991412 + - -0.883508 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.497245958092503 + value: -30.497245958092495 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index 2bb82dcd90..a86d287147 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.9172376090026 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.002114 + - 0.037499 + - 0.000138 + - - 0.552634 + - 0.017393 + - -5.4e-05 + - - -0.192955 + - 1.114842 + - 0.001082 + - - -1.414896 + - 0.595458 + - 0.000362 + - - -1.40986 + - -0.755779 + - -0.001142 + - - -0.148369 + - -1.110371 + - -0.00139 + - - 2.363936 + - 0.552987 + - 0.892012 + - - 2.364143 + - 0.554987 + - -0.890493 + - - 2.340484 + - -0.997685 + - -0.000985 + - - -2.311572 + - 1.193436 + - 0.000924 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index e3c0e0b28e..fc9f0ed6a9 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.38680649213143 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3747 + - -1.170682 + - 0.364173 + - - 0.610421 + - 0.159901 + - 0.445541 + - - 1.33352 + - 1.268449 + - -0.335087 + - - -0.791246 + - -0.032627 + - -0.143141 + - - -1.82844 + - 0.194475 + - 0.714428 + - - -0.966541 + - -0.366393 + - -1.300119 + - - 0.89142 + - -1.949067 + - 0.963336 + - - 1.408104 + - -1.514565 + - -0.673078 + - - 2.399855 + - -1.048937 + - 0.727309 + - - 0.52851 + - 0.460282 + - 1.498168 + - - 0.821015 + - 2.23058 + - -0.234678 + - - 1.365194 + - 1.011681 + - -1.39731 + - - 2.358771 + - 1.389391 + - 0.028045 + - - -1.689586 + - 0.469672 + - 1.669917 + - - -2.768264 + - 0.079654 + - 0.371211 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index e41afc3df1..9e1c15d617 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -605,13 +605,87 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.753804056288217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.274315 + - 0.10578 + - -4.3e-05 + - - 0.780381 + - 0.219283 + - -3.4e-05 + - - -0.237068 + - -1.193064 + - -0.000193 + - - -1.680325 + - -0.239965 + - -9.4e-05 + - - -1.390766 + - 1.092195 + - 5.3e-05 + - - 0.012267 + - 1.350381 + - 8.7e-05 + - - 2.720298 + - 1.104193 + - 8.0e-05 + - - 2.646526 + - -0.426715 + - -0.882293 + - - 2.64652 + - -0.426929 + - 0.882081 + - - -2.64594 + - -0.72198 + - -0.00015 + - - -2.145827 + - 1.86829 + - 0.000135 + - - 0.441592 + - 2.345392 + - 0.000197 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.655122753928124 + value: 7.655122753928122 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index 309cce19f4..0e74a74376 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -537,7 +537,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.090314540408688 + value: -31.09031454040868 class: ThermoData xyz_dict: coords: @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.673792817374068 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.090037 + - 1.2719 + - -0.111961 + - - 0.403789 + - -1.9e-05 + - 0.389033 + - - 1.089983 + - -1.27199 + - -0.111903 + - - -1.406891 + - 1.0e-05 + - 0.017302 + - - 0.603228 + - 2.168016 + - 0.279276 + - - 1.065182 + - 1.322805 + - -1.206057 + - - 2.141887 + - 1.283218 + - 0.197922 + - - 0.408149 + - 5.0e-06 + - 1.485017 + - - 0.603137 + - -2.168068 + - 0.279375 + - - 1.065127 + - -1.322944 + - -1.205997 + - - 2.141834 + - -1.283339 + - 0.197981 + - - -1.291438 + - -2.3e-05 + - -1.325471 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index ea63353525..a83ed6d4a1 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.06507101989418 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.188096 + - -0.793097 + - 0.103564 + - - 0.002064 + - 0.045987 + - -0.364324 + - - -0.060437 + - 1.369983 + - 0.162245 + - - 1.336745 + - -0.533204 + - 0.089155 + - - -1.204429 + - -0.853406 + - 1.19665 + - - -2.135089 + - -0.35089 + - -0.228209 + - - -1.138705 + - -1.80934 + - -0.301342 + - - -0.006492 + - 0.083887 + - -1.467153 + - - -0.910917 + - 1.746608 + - -0.084694 + - - 1.485445 + - -1.535459 + - -0.323306 + - - 1.370694 + - -0.596422 + - 1.181637 + - - 2.159794 + - 0.106029 + - -0.24125 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index 25fbade493..fba5770344 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -404,6 +404,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 82.75871093918984 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.249589 + - -4.0e-06 + - -3.9e-05 + - - -0.114595 + - 3.1e-05 + - -9.1e-05 + - - -1.337318 + - 6.2e-05 + - -0.000137 + - - 1.808775 + - 0.928608 + - -1.8e-05 + - - 1.808728 + - -0.928646 + - -1.8e-05 + - - -2.398962 + - 9.0e-05 + - -0.000177 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index f77457f874..3e65150dfe 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.10344351656992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.812793 + - -1.53026 + - 0.225241 + - - -0.797049 + - -0.00756 + - 0.012336 + - - -0.871494 + - 0.713275 + - 1.368091 + - - -2.01086 + - 0.396634 + - -0.849273 + - - 0.465406 + - 0.425228 + - -0.769366 + - - 2.105577 + - 0.096274 + - -0.004626 + - - -1.744438 + - -1.840772 + - 0.709576 + - - 0.015098 + - -1.853004 + - 0.86335 + - - -0.739658 + - -2.066952 + - -0.727949 + - - -0.895464 + - 1.801016 + - 1.236109 + - - -1.779066 + - 0.423685 + - 1.908187 + - - -0.009513 + - 0.468728 + - 1.994498 + - - -2.028559 + - 1.476997 + - -1.030679 + - - -2.946669 + - 0.127946 + - -0.34809 + - - -1.99687 + - -0.107435 + - -1.822034 + - - 0.459827 + - 1.511541 + - -0.904351 + - - 0.466186 + - -0.019746 + - -1.768254 + - - 2.140307 + - -1.231048 + - -0.220841 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index 55b00af086..a74c0b57f0 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -605,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.74121448167791 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.89515 + - -0.557746 + - 0.000385 + - - 0.691271 + - 0.35057 + - 0.000382 + - - 0.747 + - 1.558356 + - 0.000382 + - - -0.691222 + - -0.350522 + - 0.000378 + - - -0.746952 + - -1.558308 + - 0.000369 + - - -1.895102 + - 0.557794 + - 0.000383 + - - 1.86791 + - -1.215844 + - -0.873931 + - - 2.807447 + - 0.038847 + - 0.000392 + - - 1.867902 + - -1.215849 + - 0.874698 + - - -2.807398 + - -0.038799 + - 0.000383 + - - -1.867856 + - 1.215891 + - 0.8747 + - - -1.867859 + - 1.215898 + - -0.873928 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index 40e9824f89..d6c4610e62 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -633,6 +633,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.440947418306692 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.053676 + - -1.266246 + - 0.212568 + - - -1.37898 + - -0.574841 + - -0.166342 + - - -1.171669 + - 0.906998 + - 0.038741 + - - 0.103039 + - 1.291602 + - 0.087897 + - - 1.28953 + - -0.016627 + - -0.022767 + - - 0.165586 + - -2.14254 + - -0.397932 + - - -0.049344 + - -1.559975 + - 1.265212 + - - -2.20348 + - -0.973282 + - 0.43494 + - - -1.633907 + - -0.771698 + - -1.218292 + - - -2.00429 + - 1.600132 + - 0.07252 + - - 0.469964 + - 2.306672 + - 0.166293 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index 8dae277c3e..49fa539ccd 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -1047,6 +1047,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.18486711074275 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.989706 + - -1.204954 + - 0.852189 + - - -0.706177 + - -0.322651 + - -0.373469 + - - -1.816509 + - 0.72402 + - -0.548279 + - - 0.706188 + - 0.322645 + - -0.373462 + - - 1.816523 + - -0.724028 + - -0.548234 + - - 0.989696 + - 1.204969 + - 0.852186 + - - -1.957707 + - -1.706005 + - 0.7465 + - - -0.231513 + - -1.982191 + - 0.986429 + - - -1.029646 + - -0.613027 + - 1.773002 + - - -0.738094 + - -0.974948 + - -1.258259 + - - -1.888947 + - 1.387292 + - 0.320645 + - - -2.791985 + - 0.240904 + - -0.668757 + - - -1.641906 + - 1.348519 + - -1.431184 + - - 0.738121 + - 0.974927 + - -1.258262 + - - 1.888946 + - -1.387286 + - 0.320702 + - - 2.792001 + - -0.240915 + - -0.668703 + - - 1.641936 + - -1.348542 + - -1.431132 + - - 1.029619 + - 0.613057 + - 1.773011 + - - 0.2315 + - 1.982208 + - 0.9864 + - - 1.957698 + - 1.706018 + - 0.746507 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index 7b37cfba55..0884a2fa81 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -633,6 +633,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.050324858740748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.000586 + - -1.352123 + - 0.000136 + - - -1.25527 + - -1.8e-05 + - 0.000268 + - - -0.000626 + - 1.352123 + - 0.000135 + - - 1.334217 + - 0.664138 + - -9.0e-06 + - - 1.334236 + - -0.664099 + - -9.0e-06 + - - -0.137363 + - -1.98516 + - -0.883413 + - - -0.137172 + - -1.985157 + - 0.883716 + - - -0.13723 + - 1.985154 + - 0.883714 + - - -0.137421 + - 1.985155 + - -0.883415 + - - 2.240718 + - 1.261764 + - -0.000107 + - - 2.240755 + - -1.261698 + - -0.000106 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index dffbd445d0..33ccb55a0d 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.716272703211882 + value: -6.71627270321188 class: ThermoData xyz_dict: coords: @@ -909,6 +909,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.478538596573525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.447066 + - 1.171807 + - 0.202322 + - - 1.01502 + - 1.000259 + - -0.296818 + - - 0.616198 + - -0.792318 + - -0.401985 + - - 0.739659 + - -1.351431 + - 0.979403 + - - -1.206343 + - -0.610708 + - -0.74861 + - - -1.94718 + - 0.000705 + - 0.392424 + - - -2.732776 + - 1.071119 + - 0.301929 + - - 2.677804 + - 2.232719 + - 0.336061 + - - 3.172141 + - 0.752724 + - -0.50256 + - - 2.571531 + - 0.665395 + - 1.162831 + - - 0.872214 + - 1.411705 + - -1.302272 + - - 0.290725 + - 1.458308 + - 0.382108 + - - -1.519401 + - -1.646207 + - -0.922197 + - - -1.312245 + - -0.052712 + - -1.684268 + - - -1.7908 + - -0.489423 + - 1.350043 + - - -2.903766 + - 1.581324 + - -0.642155 + - - -3.248453 + - 1.471907 + - 1.168113 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index c969faf4d0..b0976b5e0f 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -753,7 +753,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.9305927619638 + value: -43.930592761963794 class: ThermoData xyz_dict: coords: @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.573811356106205 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.462707 + - -1.43713 + - -0.365324 + - - -1.165758 + - -0.06959 + - 0.266273 + - - -2.470043 + - 0.680715 + - 0.569138 + - - -0.249603 + - 0.800086 + - -0.612517 + - - 1.142425 + - 0.236464 + - -0.914031 + - - 2.269749 + - 0.076585 + - 0.531384 + - - -2.129039 + - -2.025077 + - 0.274257 + - - -0.555874 + - -2.029745 + - -0.522651 + - - -1.956232 + - -1.320469 + - -1.337963 + - - -0.652025 + - -0.237607 + - 1.222496 + - - -3.119076 + - 0.095639 + - 1.228843 + - - -3.030038 + - 0.882853 + - -0.352026 + - - -2.273534 + - 1.641245 + - 1.056625 + - - -0.750204 + - 0.972956 + - -1.577344 + - - -0.131819 + - 1.782852 + - -0.141496 + - - 1.093881 + - -0.728004 + - -1.424187 + - - 1.680852 + - 0.918095 + - -1.578489 + - - 1.640573 + - -0.945128 + - 1.140135 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index 7f56a09089..1726d9dbc4 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.469610356988944 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.179001 + - 1.618515 + - 0.43317 + - - 0.449721 + - 0.281482 + - 0.586402 + - - 1.36422 + - -1.07912 + - -0.275512 + - - -1.058911 + - 0.355095 + - 0.245386 + - - -1.350092 + - 0.643393 + - -1.233046 + - - -1.813891 + - -0.892686 + - 0.718694 + - - 1.212567 + - 1.943607 + - -0.611263 + - - 0.66693 + - 2.398606 + - 1.009091 + - - 2.20824 + - 1.543738 + - 0.791353 + - - 0.530278 + - -0.033907 + - 1.633306 + - - 1.457249 + - -0.485323 + - -1.480296 + - - -1.43392 + - 1.209913 + - 0.828901 + - - -1.028933 + - -0.189867 + - -1.866457 + - - -2.425282 + - 0.77819 + - -1.387135 + - - -0.852658 + - 1.552237 + - -1.58525 + - - -2.889792 + - -0.780314 + - 0.550668 + - - -1.659661 + - -1.071017 + - 1.78859 + - - -1.477709 + - -1.782432 + - 0.177626 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index 1b4df0dd4a..23d71942d0 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -681,7 +681,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -71.48288768880681 + value: -71.4828876888068 class: ThermoData xyz_dict: coords: @@ -863,13 +863,107 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.3164405970043 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.961204 + - -0.490983 + - 0.459904 + - - 0.749296 + - 0.244561 + - -0.084797 + - - -0.622185 + - -0.244386 + - 0.394092 + - - -1.098189 + - -1.362698 + - -0.557616 + - - -1.631386 + - 0.905742 + - 0.452623 + - - 0.858823 + - 1.1604 + - -0.867775 + - - 2.858795 + - -0.192704 + - -0.083178 + - - 1.827629 + - -1.576279 + - 0.402345 + - - 2.084288 + - -0.244778 + - 1.521823 + - - -0.497741 + - -0.681971 + - 1.39319 + - - -0.388908 + - -2.195294 + - -0.603016 + - - -2.060447 + - -1.761261 + - -0.22233 + - - -1.225579 + - -0.970257 + - -1.571492 + - - -1.707382 + - 1.390698 + - -0.523643 + - - -1.32614 + - 1.667061 + - 1.176833 + - - -2.620522 + - 0.53721 + - 0.741274 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.96577678284482 + value: -61.965776782844806 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index a773e6d00d..38e877074b 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -955,13 +955,117 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.697497073752587 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.591949 + - -0.022508 + - 4.8e-05 + - - 1.266957 + - 0.740157 + - 1.0e-05 + - - 0.0 + - -0.090031 + - 1.4e-05 + - - -1.266956 + - 0.740157 + - -2.4e-05 + - - -2.591948 + - -0.022507 + - -2.4e-05 + - - 0.0 + - -1.422718 + - 4.7e-05 + - - 2.687432 + - -0.660176 + - -0.884399 + - - 3.434263 + - 0.675799 + - 4.3e-05 + - - 2.687407 + - -0.660131 + - 0.884531 + - - 1.235837 + - 1.412953 + - 0.869951 + - - 1.235861 + - 1.412909 + - -0.869966 + - - -1.235836 + - 1.41291 + - -0.869999 + - - -1.23586 + - 1.412952 + - 0.869918 + - - -2.687407 + - -0.660174 + - -0.884475 + - - -2.687432 + - -0.660131 + - 0.884455 + - - -3.434262 + - 0.675801 + - -5.3e-05 + - - 0.918575 + - -1.997457 + - 7.4e-05 + - - -0.918575 + - -1.997456 + - 4.9e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.112995656808403 + value: -13.1129956568084 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index b81e001af3..c58a40befc 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -633,13 +633,82 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.85301195347942 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.127006 + - 0.025614 + - -2.0e-06 + - - 0.63195 + - 0.026742 + - -0.000129 + - - -0.029281 + - -1.107703 + - -0.000914 + - - -1.38034 + - -0.765126 + - -0.000809 + - - -1.485497 + - 0.570259 + - 4.0e-05 + - - -0.257903 + - 1.143951 + - 0.000513 + - - 2.518722 + - 0.542263 + - -0.882229 + - - 2.518571 + - 0.541128 + - 0.882955 + - - 2.500903 + - -0.999796 + - -0.000629 + - - -2.490764 + - 0.962922 + - 0.000206 + - - -0.012615 + - 2.192963 + - 0.001208 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.077669062283655 + value: 6.077669062283653 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index 6b1de76e80..7465ea8be7 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.229224691735095 + value: -5.2292246917350935 class: ThermoData xyz_dict: coords: @@ -605,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.649847380522539 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.469501 + - -0.194412 + - -4.0e-06 + - - 0.975329 + - -0.027542 + - 2.0e-06 + - - 0.076886 + - -1.058611 + - 3.6e-05 + - - -1.558938 + - -0.501766 + - 3.5e-05 + - - -1.045636 + - 1.146858 + - -1.1e-05 + - - 0.31438 + - 1.243337 + - -2.5e-05 + - - 2.752217 + - -1.250187 + - -2.0e-06 + - - 2.923338 + - 0.273813 + - 0.881073 + - - 2.92333 + - 0.273808 + - -0.881088 + - - 0.284519 + - -2.118378 + - 6.1e-05 + - - -1.776345 + - 1.94125 + - -2.6e-05 + - - 0.843692 + - 2.188942 + - -5.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index a0bb5e5904..ead537ba66 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.355196678 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.493048 + - -1.23537 + - 0.296894 + - - -0.886364 + - -1.013038 + - -0.319203 + - - -1.438497 + - 0.352071 + - 0.120569 + - - -0.340528 + - 1.381592 + - 0.059768 + - - 0.942005 + - 1.039677 + - -0.073317 + - - 1.429313 + - -0.230159 + - -0.099875 + - - 0.4206 + - -1.230455 + - 1.394557 + - - 0.932294 + - -2.186241 + - -0.014857 + - - -0.792004 + - -1.042321 + - -1.410622 + - - -1.553553 + - -1.830221 + - -0.026048 + - - -2.27189 + - 0.647133 + - -0.528721 + - - -1.859905 + - 0.286101 + - 1.133893 + - - -0.5918 + - 2.435835 + - 0.084979 + - - 1.744778 + - 1.761492 + - -0.182972 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index 75159ef641..91ff32967a 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -465,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.15549447616662 + value: -57.15549447616661 class: ThermoData xyz_dict: coords: @@ -587,13 +587,77 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.74724275405306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.225685 + - -0.192875 + - -0.0 + - - 1.05726 + - -0.008168 + - 0.0 + - - 0.055293 + - 1.151291 + - -0.0 + - - 0.044134 + - -0.96692 + - 0.0 + - - -0.952501 + - 0.028366 + - 0.0 + - - -2.256957 + - -0.157828 + - 0.0 + - - 0.09 + - 1.779161 + - -0.892819 + - - 0.09 + - 1.779161 + - 0.892819 + - - -2.927066 + - 0.691498 + - -0.0 + - - -2.682067 + - -1.153237 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -50.032713320628254 + value: -50.03271332062824 class: ThermoData xyz_dict: coords: @@ -657,7 +721,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.22016436201518 + value: -53.22016436201517 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index 0bd62ee69f..aa45d410d9 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -633,6 +633,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.8839394275525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.436153 + - -0.165937 + - -7.6e-05 + - - 0.943356 + - -0.036461 + - -1.2e-05 + - - 0.045386 + - -1.065794 + - 0.000279 + - - -1.569723 + - -0.455965 + - 0.000241 + - - -0.916823 + - 1.155166 + - -0.000167 + - - 0.378189 + - 1.223018 + - -0.000263 + - - 2.743592 + - -1.214201 + - 0.000143 + - - 2.866149 + - 0.32261 + - 0.88053 + - - 2.866038 + - 0.322209 + - -0.880958 + - - 0.241136 + - -2.126781 + - 0.000508 + - - -1.572035 + - 2.016354 + - -0.000322 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index b7aa6f85e6..8b53e2a45e 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -541,6 +541,65 @@ calculated_data: - N - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.41057432124033 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.233347 + - -0.142817 + - 0.0 + - - 2.080654 + - -0.043424 + - -0.0 + - - 0.656507 + - 0.044008 + - 0.0 + - - -0.176545 + - -1.045932 + - 0.0 + - - -1.809658 + - -0.52298 + - -0.0 + - - -1.250562 + - 1.128083 + - 0.0 + - - 0.03613 + - 1.275078 + - -0.0 + - - 0.092504 + - -2.090271 + - -0.0 + - - -1.954913 + - 1.949139 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index 0ec15783d8..8904388847 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.61602775920002 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.155386 + - 0.006869 + - -0.00328 + - - 0.668495 + - 0.108752 + - -0.001191 + - - -0.01616 + - 1.178027 + - 0.030684 + - - -1.42925 + - 0.772939 + - 0.017272 + - - -1.394607 + - -0.777312 + - -0.02897 + - - 0.015368 + - -1.089143 + - -0.037889 + - - 2.497714 + - -0.517647 + - -0.900857 + - - 2.591502 + - 1.004546 + - 0.027737 + - - 2.496476 + - -0.57193 + - 0.860774 + - - -1.936646 + - 1.154659 + - 0.909741 + - - -1.934898 + - 1.20724 + - -0.851855 + - - -1.846027 + - -1.199671 + - -0.931324 + - - -1.846451 + - -1.252619 + - 0.846443 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index e8f802a52a..353afa4924 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -633,6 +633,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.012066589224584 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.100498 + - 0.01344 + - 0.000126 + - - 0.615859 + - 0.107304 + - 0.000199 + - - -0.260195 + - 1.149743 + - -0.000853 + - - -1.531175 + - 0.51694 + - 2.0e-06 + - - -1.43646 + - -0.788952 + - 0.00144 + - - -0.066892 + - -1.052613 + - 0.001569 + - - 2.458864 + - -0.526857 + - -0.882131 + - - 2.459077 + - -0.524868 + - 0.883512 + - - 2.540959 + - 1.012082 + - -0.001052 + - - -0.034165 + - 2.202779 + - -0.00205 + - - -2.5129 + - 0.969674 + - -0.000383 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index 1e896708f0..b25756df5e 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -449,6 +449,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.552957707703605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.16396 + - -0.147827 + - 3.6e-05 + - - -0.242522 + - 0.395044 + - 3.0e-06 + - - -1.239992 + - -0.278562 + - -0.000759 + - - 1.70247 + - 0.225116 + - 0.879686 + - - 1.702958 + - 0.226292 + - -0.878817 + - - 1.156232 + - -1.238917 + - -0.000699 + - - -0.30565 + - 1.508201 + - 0.00076 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index 6e7be0f63c..71d740abf2 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -311,7 +311,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.7700932932526323 + value: 1.7700932932526319 class: ThermoData xyz_dict: coords: @@ -429,7 +429,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.619152752461659 + value: -7.619152752461657 class: ThermoData xyz_dict: coords: @@ -488,7 +488,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.624020760056334 + value: -7.624020760056332 class: ThermoData xyz_dict: coords: @@ -541,6 +541,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.090565637978502 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.832727 + - -0.092651 + - 6.0e-06 + - - 0.413449 + - 0.374703 + - 9.6e-05 + - - -0.538379 + - -0.469713 + - -0.000126 + - - -1.786159 + - 0.16858 + - 6.0e-06 + - - 2.366499 + - 0.283673 + - 0.880771 + - - 2.366515 + - 0.284064 + - -0.880582 + - - 1.874581 + - -1.183584 + - -0.000237 + - - 0.200961 + - 1.446917 + - 0.000354 + - - -2.398125 + - -0.575047 + - -0.000183 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index 23dc6a4b74..3bdee3f919 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -495,13 +495,67 @@ calculated_data: - H - O - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -101.53982623203223 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.390285 + - -0.123182 + - 0.000497 + - - -0.095843 + - 0.129782 + - -0.002401 + - - -0.633625 + - 1.2064 + - -0.013376 + - - 1.921639 + - 0.827151 + - -0.008605 + - - 1.668461 + - -0.700664 + - 0.886702 + - - 1.668949 + - -0.71776 + - -0.874177 + - - -0.790878 + - -1.03407 + - 0.009141 + - - -1.727641 + - -0.786367 + - 0.0064 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -102.08825680120297 + value: -102.08825680120295 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 9f53651d44..9d0da01763 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.97300547840121 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.290033 + - -0.611012 + - -0.015088 + - - 1.0e-06 + - 0.192642 + - -0.000322 + - - 6.0e-06 + - 1.401303 + - -0.000995 + - - -1.290039 + - -0.610984 + - 0.015337 + - - 2.14756 + - 0.062511 + - -0.025793 + - - 1.343395 + - -1.263062 + - 0.864235 + - - 1.322471 + - -1.26441 + - -0.894429 + - - -1.343408 + - -1.264008 + - -0.863261 + - - -2.14756 + - 0.062559 + - 0.025296 + - - -1.322481 + - -1.263404 + - 0.895403 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 0938e0cd24..3337c685e0 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -542,6 +542,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.537525443504606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.354696 + - -0.358712 + - -4.5e-05 + - - -0.0885 + - 0.124763 + - -0.000736 + - - -0.363682 + - 1.325316 + - -0.002576 + - - -1.132434 + - -0.865535 + - 0.000834 + - - 2.025562 + - 0.500887 + - -0.001423 + - - 1.556515 + - -0.979038 + - -0.88028 + - - 1.556592 + - -0.97627 + - 0.882118 + - - -2.164065 + - -0.533569 + - 0.000366 + - - -0.920036 + - -1.929268 + - 0.002462 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index ae151a11d2..8e0898e20d 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -449,6 +449,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.05383029308092 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.318043 + - -0.993395 + - -0.000128 + - - 0.478055 + - 0.250861 + - 0.000507 + - - 0.830315 + - 1.37734 + - 0.002992 + - - -1.309537 + - -0.155231 + - -0.003243 + - - 1.081536 + - -1.593445 + - -0.882573 + - - 2.372968 + - -0.715033 + - 0.002147 + - - 1.078516 + - -1.5964 + - 0.879486 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -504,7 +553,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.00022772553951 + value: -61.000227725539496 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 206ed1f0fc..314117782b 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -404,6 +404,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.5150707758855426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163782 + - -0.099275 + - -1.3e-05 + - - -0.254129 + - 0.436535 + - -4.4e-05 + - - -1.267509 + - -0.172476 + - 5.7e-05 + - - 1.683917 + - 0.289388 + - -0.880152 + - - 1.179605 + - -1.194644 + - 0.000108 + - - 1.683949 + - 0.289582 + - 0.880021 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 9eb20f0703..fee47406c0 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.128896977450566 + value: 60.12889697745056 class: ThermoData xyz_dict: coords: @@ -311,6 +311,40 @@ calculated_data: - C - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.28263986017512 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -2.0e-06 + - 0.599453 + - - 0.0 + - 2.0e-06 + - -0.599453 + - - -0.0 + - -5.0e-06 + - 1.661627 + - - -0.0 + - 5.0e-06 + - -1.661627 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index 129b3ddcba..143020b067 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -1179,6 +1179,150 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.28578222704797 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.453361 + - 1.027631 + - - -0.0 + - -8.1e-05 + - 1.544267 + - - 1.2585 + - 0.726646 + - 1.027567 + - - 1.260928 + - 0.728038 + - -0.514846 + - - 1.258565 + - -0.726619 + - -1.027541 + - - 0.0 + - -1.456109 + - -0.514796 + - - -1.258565 + - -0.726619 + - -1.027541 + - - -1.260928 + - 0.728038 + - -0.514846 + - - -1.2585 + - 0.726646 + - 1.027567 + - - 0.0 + - 1.453309 + - -1.027677 + - - -0.88122 + - -1.987479 + - 1.405331 + - - 0.88122 + - -1.987479 + - 1.405331 + - - -0.0 + - -9.9e-05 + - 2.640551 + - - 2.161742 + - 0.230639 + - 1.405245 + - - 1.280375 + - 1.75685 + - 1.405316 + - - 2.156061 + - 1.244807 + - -0.880241 + - - 1.280668 + - -0.739342 + - -2.124744 + - - 2.16174 + - -1.248 + - -0.685606 + - - -0.0 + - -2.489643 + - -0.880343 + - - -1.280668 + - -0.739342 + - -2.124744 + - - -2.16174 + - -1.248 + - -0.685606 + - - -2.156061 + - 1.244807 + - -0.880241 + - - -2.161742 + - 0.230639 + - 1.405245 + - - -1.280375 + - 1.75685 + - 1.405316 + - - -0.0 + - 1.478733 + - -2.124874 + - - -0.0 + - 2.496171 + - -0.685721 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 80caff3c98..e1e0acbe48 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -449,6 +449,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.95219174865042 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.0e-06 + - -0.0 + - 1.301399 + - - -2.0e-06 + - -1.0e-06 + - -0.0 + - - -0.0 + - -2.0e-06 + - -1.301399 + - - 0.92581 + - 2.0e-06 + - 1.869432 + - - -0.925817 + - -2.0e-06 + - 1.86943 + - - 2.0e-06 + - -0.925816 + - -1.869431 + - - -2.0e-06 + - 0.925811 + - -1.869432 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index 5a708e705c..3584433845 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -496,6 +496,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.263105082283545 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.227539 + - -0.0 + - 0.19627 + - - -0.0 + - 0.0 + - -0.439531 + - - -1.227539 + - 0.0 + - 0.19627 + - - 1.297426 + - -0.0 + - 1.279444 + - - 2.156815 + - -0.0 + - -0.360147 + - - 0.0 + - 0.0 + - -1.528687 + - - -2.156815 + - 0.0 + - -0.360147 + - - -1.297426 + - -0.0 + - 1.279444 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index c44dc407ef..f9beec0b96 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -266,6 +266,35 @@ calculated_data: - N - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.20237428257418 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.150493 + - - -0.800994 + - -0.0 + - -0.499078 + - - 0.800994 + - -0.0 + - -0.499078 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -301,7 +330,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.82394540123984 + value: 45.823945401239826 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index 1a33ef0ed3..eecac268c7 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -404,6 +404,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.53930098727999 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.726537 + - 0.108522 + - -0.0 + - - 0.653837 + - -0.112841 + - 0.0 + - - -1.24203 + - -0.111971 + - 0.928388 + - - -1.24203 + - -0.111971 + - -0.928388 + - - 1.13191 + - 0.213238 + - -0.829536 + - - 1.13191 + - 0.213238 + - 0.829536 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index 73cf828fe0..d8924bd39c 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -403,6 +403,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 182.24086147285774 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.674918 + - - -0.0 + - -0.0 + - -0.600157 + - - 0.944163 + - -0.0 + - 1.214143 + - - -0.944163 + - -0.0 + - 1.214143 + - - -0.865663 + - -0.0 + - -1.138526 + - - 0.865663 + - -0.0 + - -1.138526 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 175cfe4cb6..fac0410aa0 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -311,6 +311,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.7905789902497675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.0e-06 + - -2.0e-05 + - -0.13196 + - - 0.170641 + - -0.918863 + - 0.269665 + - - 0.710448 + - 0.607087 + - 0.269763 + - - -0.881001 + - 0.311612 + - 0.269793 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 3cc0f14ed4..8b609b989a 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -357,6 +357,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 156.20909634405734 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.1e-05 + - 4.9e-05 + - -4.1e-05 + - - 0.771692 + - -0.677034 + - -0.012072 + - - 0.326492 + - 0.88388 + - 0.407818 + - - -0.325146 + - 0.165478 + - -0.959745 + - - -0.773083 + - -0.372128 + - 0.563835 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index 26aa4a4645..c800de58f6 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.526568074130676 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.332623 + - -1.5e-05 + - 0.082328 + - - -0.936927 + - -1.2e-05 + - 0.011702 + - - -0.220836 + - -1.205252 + - 0.005979 + - - 1.169133 + - -1.199918 + - -0.002835 + - - 1.877488 + - -6.0e-06 + - -0.007386 + - - 1.169128 + - 1.199903 + - -0.002855 + - - -0.220841 + - 1.205231 + - 0.00596 + - - -2.772361 + - 0.833092 + - -0.28138 + - - -2.772358 + - -0.833127 + - -0.28137 + - - -0.76274 + - -2.146785 + - 0.012058 + - - 1.702178 + - -2.145524 + - -0.008757 + - - 2.96147 + - -4.0e-06 + - -0.0156 + - - 1.702168 + - 2.145511 + - -0.008792 + - - -0.762749 + - 2.146762 + - 0.012023 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 06e0f63cc0..d9220632f2 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.85710507565117 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.759511 + - -0.321282 + - 0.000236 + - - 1.753758 + - 0.672265 + - 0.000181 + - - 0.452648 + - 0.271092 + - 0.000123 + - - 0.033333 + - -1.061404 + - 0.000112 + - - -1.332159 + - -1.351781 + - 5.0e-05 + - - -2.279676 + - -0.33567 + - 0.0 + - - -1.851498 + - 0.993414 + - 1.2e-05 + - - -0.498689 + - 1.298404 + - 7.3e-05 + - - 3.712462 + - 0.21062 + - 0.000277 + - - 2.702673 + - -0.95726 + - 0.893301 + - - 2.702757 + - -0.957273 + - -0.892825 + - - 0.751378 + - -1.871071 + - 0.00015 + - - -1.648412 + - -2.390058 + - 4.2e-05 + - - -3.337894 + - -0.571416 + - -4.7e-05 + - - -2.578276 + - 1.799377 + - -2.7e-05 + - - -0.147958 + - 2.324172 + - 8.3e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index ccef65fe79..7516b3b667 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -265,6 +265,35 @@ calculated_data: - N - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.44660555629947 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.172601 + - - -0.783643 + - 0.0 + - -0.516936 + - - 0.783643 + - 0.0 + - -0.516936 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index ec1ddc6dbb..742a211634 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -609,7 +609,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.66240055774999 + value: -32.662400557749976 class: ThermoData xyz_dict: coords: @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.676727295366756 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.211484 + - 0.244746 + - 0.0 + - - 1.326416 + - 1.325882 + - -0.0 + - - -0.042619 + - 1.10086 + - -0.0 + - - -0.534556 + - -0.21039 + - -0.0 + - - 0.354874 + - -1.288085 + - -0.0 + - - 1.727635 + - -1.06204 + - 0.0 + - - -1.99262 + - -0.460802 + - 0.0 + - - -2.841863 + - 0.399875 + - 0.0 + - - 3.281773 + - 0.423901 + - 0.0 + - - 1.71106 + - 2.340241 + - -0.0 + - - -0.754172 + - 1.91904 + - -0.0 + - - -0.035684 + - -2.302054 + - -0.0 + - - 2.418178 + - -1.898465 + - 0.0 + - - -2.270536 + - -1.539401 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -861,7 +945,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.542453159095498 + value: -22.542453159095494 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index 9e0c6ed98c..24174a188d 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.6389532511298384 + value: 0.6389532511298383 class: ThermoData xyz_dict: coords: @@ -605,6 +605,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.356576592131685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.106934 + - -1.389798 + - -0.000251 + - - -1.149747 + - -0.78749 + - -0.000169 + - - -1.256467 + - 0.601982 + - -0.000102 + - - -0.106511 + - 1.389147 + - -0.000116 + - - 1.150169 + - 0.786839 + - -0.000198 + - - 1.256889 + - -0.602633 + - -0.000266 + - - 0.190043 + - -2.471799 + - -0.000304 + - - -2.045239 + - -1.400459 + - -0.000158 + - - -2.23506 + - 1.071015 + - -3.7e-05 + - - -0.189621 + - 2.471149 + - -6.4e-05 + - - 2.045661 + - 1.399808 + - -0.00021 + - - 2.235482 + - -1.071666 + - -0.00033 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index 5b8793a261..16bdafc3ba 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.882876259598685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.286575 + - -0.08367 + - 0.000297 + - - 0.508661 + - 0.000583 + - 0.000159 + - - -0.192487 + - 1.209133 + - 0.000113 + - - -1.584473 + - 1.204797 + - 5.0e-06 + - - -2.289207 + - 0.003872 + - -5.9e-05 + - - -1.587792 + - -1.199844 + - -1.3e-05 + - - -0.196927 + - -1.206972 + - 9.5e-05 + - - 2.516602 + - 1.241097 + - 0.000305 + - - 0.344462 + - 2.151748 + - 0.000163 + - - -2.117593 + - 2.149972 + - -3.0e-05 + - - -3.373484 + - 0.005652 + - -0.000143 + - - -2.124013 + - -2.14316 + - -6.1e-05 + - - 0.341955 + - -2.148773 + - 0.000129 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index fa31097033..e201fa4da2 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -772,6 +772,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.84025688187903 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.835978 + - -0.000541 + - 0.001005 + - - 1.131484 + - 1.208819 + - 0.000812 + - - -0.250843 + - 1.215232 + - 0.000684 + - - -0.993234 + - -0.00035 + - 0.000744 + - - -0.251007 + - -1.216032 + - 0.000941 + - - 1.131321 + - -1.209805 + - 0.001068 + - - -2.395905 + - -0.000256 + - 0.000614 + - - 2.920447 + - -0.000614 + - 0.001105 + - - 1.673815 + - 2.148995 + - 0.000763 + - - -0.79285 + - 2.155989 + - 0.000534 + - - -0.793141 + - -2.156716 + - 0.00099 + - - 1.673525 + - -2.150054 + - 0.001217 + - - -2.956719 + - -0.927398 + - 0.00066 + - - -2.956594 + - 0.926962 + - 0.000464 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index bd1ea0e42b..d6a8529e9d 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -609,7 +609,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.210745110294712 + value: 7.21074511029471 class: ThermoData xyz_dict: coords: @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.35882098362619 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.878398 + - -1.2e-05 + - -0.0 + - - 1.137943 + - 1.195451 + - 0.0 + - - -0.241711 + - 1.209721 + - 1.0e-06 + - - -1.042746 + - -1.0e-06 + - 2.0e-06 + - - -0.24172 + - -1.209729 + - 1.0e-06 + - - 1.137934 + - -1.19547 + - 0.0 + - - -2.422209 + - 4.0e-06 + - 2.0e-06 + - - 2.963892 + - -1.6e-05 + - -1.0e-06 + - - 1.667544 + - 2.150374 + - 0.0 + - - -0.765948 + - 2.165257 + - 1.0e-06 + - - -0.765964 + - -2.165261 + - 1.0e-06 + - - 1.667528 + - -2.150397 + - 0.0 + - - -2.987644 + - 0.927434 + - 3.0e-06 + - - -2.987651 + - -0.927421 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index 3dde348afa..ca0f285719 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.71370872302771 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.321885 + - -0.743192 + - -0.0 + - - 0.314032 + - -1.0e-06 + - -1.135353 + - - -0.32188 + - 0.743193 + - 0.0 + - - 0.314032 + - -1.0e-06 + - 1.135353 + - - -1.143696 + - -1.440766 + - 0.0 + - - 1.401681 + - -5.0e-06 + - -1.236789 + - - -0.219208 + - 0.0 + - -2.08346 + - - -1.143686 + - 1.440773 + - -0.0 + - - 1.401681 + - -5.0e-06 + - 1.236789 + - - -0.219208 + - 0.0 + - 2.08346 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index 3fafc1f950..e42f5745b6 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -123,13 +123,37 @@ calculated_data: symbols: - Br - Cl + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.31263408933878 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.71377 + - - 0.0 + - 0.0 + - -1.452702 + isotopes: + - 79 + - 35 + symbols: + - Br + - Cl LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.874437167215232 + value: 4.8744371672152305 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index 85816bb3a0..526b156b02 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -123,6 +123,30 @@ calculated_data: symbols: - Br - F + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.952091249443225 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.365625 + - - 0.0 + - 0.0 + - -1.402884 + isotopes: + - 79 + - 19 + symbols: + - Br + - F LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index 9d4369ecd6..e999ba8346 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -124,6 +124,30 @@ calculated_data: symbols: - Br - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.217305065319444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.331403 + - - 0.0 + - 0.0 + - -1.403327 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index a74ca5baae..a21dd7509a 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -201,6 +201,45 @@ calculated_data: - F - Br - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -100.94586194459289 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.947001 + - -0.371908 + - 0.0 + - - 1.502046 + - 0.162504 + - -1.083675 + - - 1.502046 + - 0.162504 + - 1.083675 + - - -0.981003 + - 0.023393 + - -0.0 + - - 1.057964 + - -1.457838 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 79 + - 1 + symbols: + - C + - F + - F + - Br + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -246,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -106.27915223350767 + value: -106.27915223350765 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index 578f53e1ff..e833be2e21 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.76990472567365 + value: -25.769904725673644 class: ThermoData xyz_dict: coords: @@ -201,6 +201,45 @@ calculated_data: - Cl - Cl - Br + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.857486028772104 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.415173 + - 3.8e-05 + - 0.000497 + - - -1.007533 + - -0.066665 + - -1.67771 + - - -1.00344 + - 1.487696 + - 0.783153 + - - -1.003642 + - -1.420656 + - 0.898826 + - - 1.549985 + - -0.000204 + - -0.002583 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 79 + symbols: + - C + - Cl + - Cl + - Cl + - Br LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index bfb15e6414..6de26996dc 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -201,6 +201,45 @@ calculated_data: - F - F - Br + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -155.66046295472492 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.822201 + - -0.000183 + - 5.8e-05 + - - -1.266712 + - -0.505539 + - -1.136719 + - - -1.266294 + - -0.732353 + - 1.006015 + - - -1.267349 + - 1.236717 + - 0.131078 + - - 1.133008 + - 0.000732 + - -0.000236 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 79 + symbols: + - C + - F + - F + - F + - Br LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index 5031024a2b..84508dccae 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -62.08689406729312 + value: -62.08689406729311 class: ThermoData xyz_dict: coords: @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.20032489701801 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.080226 + - 0.246705 + - 0.816328 + - - -1.511002 + - -0.148629 + - -0.54911 + - - -0.144835 + - -0.835338 + - -0.460454 + - - 0.972752 + - 0.120591 + - -0.038927 + - - 2.086458 + - -0.489292 + - 0.467221 + - - 0.892665 + - 1.32889 + - -0.151242 + - - -1.418619 + - 0.956756 + - 1.320084 + - - -3.061089 + - 0.720289 + - 0.710485 + - - -2.202761 + - -0.628024 + - 1.465972 + - - -1.40305 + - 0.744598 + - -1.171775 + - - -2.208135 + - -0.820465 + - -1.06287 + - - -0.179908 + - -1.690999 + - 0.226214 + - - 0.136861 + - -1.241187 + - -1.441594 + - - 2.18934 + - -1.488667 + - 0.479319 + - - 2.893476 + - 0.081093 + - 0.660255 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index c4d4d51ba5..f97de088fe 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -265,6 +265,35 @@ calculated_data: - C - O - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -95.67310279080438 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.0 + - - 0.0 + - -0.0 + - 1.162879 + - - 0.0 + - -0.0 + - -1.162879 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 8d023fb07d..51d83c3f40 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -265,6 +265,35 @@ calculated_data: - S - C - S + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.684942886459506 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.0e-06 + - 0.0 + - 1.556055 + - - -7.0e-06 + - 0.0 + - 0.0 + - - -7.0e-06 + - 0.0 + - -1.556055 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index 1324198f13..d913aeb163 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.05637958673343 + value: -30.056379586733424 class: ThermoData xyz_dict: coords: @@ -219,6 +219,30 @@ calculated_data: symbols: - C - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.898018992818702 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.645761 + - - 0.0 + - 0.0 + - -0.485151 + isotopes: + - 12 + - 16 + symbols: + - C + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 2a84a136cf..fecb148a29 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -403,13 +403,57 @@ calculated_data: - O - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -145.38434377990652 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086785 + - 0.0 + - 0.680897 + - - -0.0 + - -0.0 + - -0.10367 + - - 0.0 + - 0.0 + - -1.306903 + - - -1.086785 + - 0.0 + - 0.680897 + - - 1.845953 + - -0.0 + - 0.083495 + - - -1.845953 + - -0.0 + - 0.083495 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -145.78847389253556 + value: -145.7884738925355 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index 9ab768869f..9839762e92 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -242,7 +242,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.526079310460545 + value: -45.52607931046053 class: ThermoData xyz_dict: coords: @@ -265,6 +265,35 @@ calculated_data: - O - C - S + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.59127716647093 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - -1.683122 + - - 0.0 + - -0.0 + - -0.525474 + - - -0.0 + - -0.0 + - 1.041554 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 9152597ddb..0298f07b98 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -219,6 +219,30 @@ calculated_data: symbols: - Cl - F + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.697757435442695 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.571469 + - - 0.0 + - 0.0 + - -1.071285 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 72c451ca9b..e45819efdb 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -196,13 +196,37 @@ calculated_data: symbols: - Cl - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.329571845837954 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.514936 + - - 0.0 + - 0.0 + - -1.077706 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.11175119131743 + value: 27.111751191317424 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index eca7aab3ac..65a17370d6 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -265,6 +265,35 @@ calculated_data: - Cl - O - Cl + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.328045081104193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.425348 + - 0.0 + - 0.182415 + - - -0.0 + - -0.0 + - -0.769808 + - - -1.425348 + - 0.0 + - 0.182415 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index 2b0ea031d4..c6afd2953a 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.894332507995416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.273243 + - -0.003851 + - 7.4e-05 + - - 1.577186 + - 1.202757 + - 3.6e-05 + - - 0.184371 + - 1.214465 + - -3.9e-05 + - - -0.498125 + - 0.002159 + - -7.6e-05 + - - 0.179106 + - -1.213095 + - -4.0e-05 + - - 1.571959 + - -1.20743 + - 3.6e-05 + - - -2.251463 + - 0.00596 + - -0.000171 + - - 3.357645 + - -0.006203 + - 0.000132 + - - 2.116451 + - 2.144056 + - 6.6e-05 + - - -0.367636 + - 2.146291 + - -6.9e-05 + - - -0.376937 + - -2.142518 + - -7.0e-05 + - - 2.107136 + - -2.151058 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index 297c28027a..5f74e16a4c 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -208,6 +208,35 @@ calculated_data: - Cl - O - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.79119813690698 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.201408 + - -0.050129 + - 0.0 + - - -0.953943 + - 0.511684 + - 0.0 + - - -1.735926 + - -0.393927 + - 0.0 + isotopes: + - 35 + - 16 + - 16 + symbols: + - Cl + - O + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index e0b0e50e4e..4ec8c9c3c8 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -447,7 +447,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.438194582736422 + value: -28.438194582736415 class: ThermoData xyz_dict: coords: @@ -495,6 +495,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.68969231278775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.603972 + - -0.359113 + - -8.0e-06 + - - 0.478941 + - 0.659455 + - -3.6e-05 + - - -1.148384 + - -0.146608 + - 0.00031 + - - 2.567052 + - 0.1643 + - -0.000178 + - - 1.558088 + - -0.996279 + - 0.886612 + - - 1.557909 + - -0.996526 + - -0.886442 + - - 0.49746 + - 1.292802 + - 0.887522 + - - 0.49723 + - 1.2925 + - -0.887813 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -555,7 +609,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.231652178698457 + value: -28.23165217869845 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index d311258487..6cb3e7d9bb 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -324,7 +324,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.89937410901212 + value: -28.89937410901211 class: ThermoData xyz_dict: coords: @@ -357,6 +357,45 @@ calculated_data: - Cl - Cl - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.11647133186533 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000355 + - -5.4e-05 + - 0.45709 + - - 1.677206 + - -0.257918 + - -0.084165 + - - -1.061622 + - -1.323457 + - -0.083332 + - - -0.614948 + - 1.581235 + - -0.083466 + - - 0.000694 + - -6.0e-05 + - 1.541635 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index 454265fe7e..b8365484e2 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -237,6 +237,35 @@ calculated_data: - Cl - C - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.87311493929326 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.046454 + - -0.056416 + - 0.0 + - - -0.711316 + - 0.446759 + - 0.0 + - - -1.660976 + - -0.215851 + - 0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index 9efa599660..9fd1b91a59 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -357,6 +357,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.97792773156147 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.130162 + - -6.3e-05 + - 1.6e-05 + - - 0.668662 + - 0.000138 + - -5.8e-05 + - - -1.472161 + - -0.518074 + - -0.894536 + - - -1.472092 + - -0.515827 + - 0.895893 + - - -1.472303 + - 1.033601 + - -0.001268 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index b3206294a9..8fdd342e2c 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -250,7 +250,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.157662979314477 + value: 25.15766297931447 class: ThermoData xyz_dict: coords: @@ -312,6 +312,40 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.623940231588794 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.114408 + - -0.018849 + - 4.0e-06 + - - 0.592676 + - 0.00522 + - -3.0e-06 + - - -1.615959 + - 0.007633 + - 0.954958 + - - -1.615965 + - 0.00721 + - -0.954959 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -352,7 +386,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.413801759248646 + value: 26.41380175924864 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 8bff58702b..44f31bad66 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -265,13 +265,42 @@ calculated_data: - C - Cl - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.27771206953929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.185577 + - 0.184936 + - 0.0 + - - -0.516711 + - -0.014274 + - 0.0 + - - 1.527057 + - -0.877145 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 75.62658227822206 + value: 75.62658227822203 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index 6495187551..793f5efbf3 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -311,6 +311,40 @@ calculated_data: - O - O - Cl + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.204229574132206 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.734613 + - -0.391579 + - -0.069289 + - - 0.528656 + - 0.820287 + - 0.410864 + - - -0.528659 + - 0.820281 + - -0.410871 + - - -1.734613 + - -0.391582 + - 0.069294 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index 62d0abd1be..5f67995cc9 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -357,6 +357,45 @@ calculated_data: - F - F - Cl + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -169.687549819706 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.3628 + - -1.5e-05 + - -5.1e-05 + - - 0.80923 + - 1.167968 + - 0.426974 + - - 0.808803 + - -0.214136 + - -1.225233 + - - 0.809201 + - -0.953943 + - 0.79781 + - - -1.423773 + - 8.8e-05 + - 0.000354 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index 83e71a6f97..a3d5422af1 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -266,6 +266,35 @@ calculated_data: - N - C - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.77767031812835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - -1.265896 + - - 0.0 + - 0.0 + - -0.040304 + - - -0.0 + - 0.0 + - 1.138935 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index cc2fc5bea7..aefd061fca 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -311,6 +311,40 @@ calculated_data: - C - N - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.5436613592689348 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.114012 + - 0.109096 + - -0.0 + - - -0.180171 + - 0.0068 + - 0.0 + - - -1.33851 + - -0.020536 + - -0.0 + - - 1.520931 + - -0.76885 + - -0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -351,7 +385,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.19544034702603 + value: -6.195440347026028 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index 7b9347cdda..80ae77c0c7 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -219,13 +219,37 @@ calculated_data: symbols: - C - N + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.251236992774404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.633369 + - - 0.0 + - 0.0 + - -0.543504 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.26678361482477 + value: 13.266783614824767 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index f834dc2060..cea067dd99 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.664893261689558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.084425 + - 3.7e-05 + - -0.124661 + - - 3.7e-05 + - -1.084425 + - 0.124661 + - - -1.084425 + - -3.7e-05 + - -0.124661 + - - -3.7e-05 + - 1.084425 + - 0.124661 + - - 1.42171 + - 4.8e-05 + - -1.165608 + - - 1.965094 + - 6.7e-05 + - 0.522461 + - - 6.7e-05 + - -1.965094 + - -0.522461 + - - 4.8e-05 + - -1.42171 + - 1.165608 + - - -1.965094 + - -6.7e-05 + - 0.522461 + - - -1.42171 + - -4.8e-05 + - -1.165608 + - - -4.8e-05 + - 1.42171 + - 1.165608 + - - -6.7e-05 + - 1.965094 + - -0.522461 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index abd4b7d147..9768f115da 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.253140351169044 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.697238 + - -0.786084 + - -3.0e-06 + - - -0.697321 + - 0.786023 + - 4.0e-06 + - - 0.816461 + - 0.668868 + - 3.0e-06 + - - 0.816531 + - -0.668771 + - -2.0e-06 + - - -1.142922 + - -1.246609 + - -0.888296 + - - -1.142921 + - -1.246616 + - 0.888288 + - - -1.143052 + - 1.246508 + - -0.888286 + - - -1.143052 + - 1.246501 + - 0.888298 + - - 1.600137 + - 1.418142 + - 6.0e-06 + - - 1.600286 + - -1.417962 + - -6.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index 8777f70ba7..8102798f3a 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.34264245816346 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.893176 + - 0.116468 + - 0.10411 + - - -0.537363 + - 0.00489 + - -0.396688 + - - 0.468285 + - -1.087449 + - 0.095291 + - - 1.584159 + - -0.010129 + - 0.036345 + - - 0.478182 + - 1.079449 + - 0.066193 + - - -2.466612 + - -0.646324 + - -0.244988 + - - -1.896031 + - 0.035425 + - 1.117647 + - - -0.586132 + - -0.010911 + - -1.491627 + - - 0.58634 + - -1.99493 + - -0.503419 + - - 0.245991 + - -1.375943 + - 1.129104 + - - 2.325072 + - -0.002397 + - 0.838391 + - - 2.111821 + - -0.025211 + - -0.921563 + - - 0.259084 + - 1.395874 + - 1.092201 + - - 0.599936 + - 1.971831 + - -0.552117 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 30ed212534..4f137fc920 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -955,13 +955,117 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.895511598987966 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.140071 + - -1.458956 + - 0.230126 + - - -1.333533 + - -0.608113 + - -0.229562 + - - -1.193395 + - 0.850923 + - 0.229959 + - - 0.14007 + - 1.458957 + - -0.230126 + - - 1.333532 + - 0.608113 + - 0.229563 + - - 1.193394 + - -0.850922 + - -0.229959 + - - -0.146207 + - -1.524812 + - 1.327402 + - - -0.238692 + - -2.485091 + - -0.14238 + - - -1.393925 + - -0.635737 + - -1.326811 + - - -2.271373 + - -1.035806 + - 0.143236 + - - -2.032865 + - 1.449172 + - -0.142636 + - - -1.247147 + - 0.889562 + - 1.327224 + - - 0.238691 + - 2.485091 + - 0.14238 + - - 0.146206 + - 1.524812 + - -1.327402 + - - 2.271372 + - 1.035806 + - -0.143235 + - - 1.393924 + - 0.635737 + - 1.326811 + - - 2.032864 + - -1.449171 + - 0.142636 + - - 1.247146 + - -0.889562 + - -1.327224 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.02172829033858 + value: -30.021728290338572 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index 6ebb8f290b..b67e92e91a 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -909,13 +909,112 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.685301551989745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.298754 + - -3.3e-05 + - 0.346058 + - - -1.16485 + - -1.9e-05 + - -0.074097 + - - -0.394968 + - 1.283609 + - -0.358845 + - - 1.005962 + - 1.265445 + - 0.28639 + - - 1.785162 + - 1.7e-05 + - -0.094874 + - - 1.005993 + - -1.265431 + - 0.286386 + - - -0.394937 + - -1.283627 + - -0.358848 + - - -0.283265 + - 1.366693 + - -1.449789 + - - -0.994673 + - 2.131798 + - -0.020262 + - - 0.89829 + - 1.309637 + - 1.37807 + - - 1.558467 + - 2.163879 + - -0.008298 + - - 1.975848 + - 2.1e-05 + - -1.177173 + - - 2.765231 + - 2.8e-05 + - 0.394466 + - - 0.898322 + - -1.309628 + - 1.378066 + - - 1.55852 + - -2.16385 + - -0.008304 + - - -0.283232 + - -1.366706 + - -1.449793 + - - -0.994622 + - -2.131831 + - -0.020267 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.253672253382305 + value: -57.25367225338229 class: ThermoData xyz_dict: coords: @@ -1014,7 +1113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.38475877509677 + value: -61.384758775096756 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index cd988c8775..fc8cfc078e 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -633,6 +633,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.272487600813424 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.006045 + - -1.214179 + - -3.0e-06 + - - -1.178157 + - -0.285167 + - -1.0e-06 + - - -0.739336 + - 0.986773 + - 1.0e-06 + - - 0.729194 + - 0.994179 + - 1.0e-06 + - - 1.180818 + - -0.273272 + - -1.0e-06 + - - 0.009399 + - -1.879269 + - -0.875936 + - - 0.009399 + - -1.879271 + - 0.875929 + - - -2.206382 + - -0.621 + - -2.0e-06 + - - -1.353677 + - 1.878741 + - 2.0e-06 + - - 1.334508 + - 1.892298 + - 2.0e-06 + - - 2.212378 + - -0.598719 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 5558cdf114..f587b36732 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -909,6 +909,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.956544325559543 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.629476 + - 0.000358 + - 0.756786 + - - -0.882402 + - 0.0005 + - -0.508825 + - - 0.082621 + - 1.196967 + - -0.529156 + - - 1.25373 + - 0.777903 + - 0.390649 + - - 1.253204 + - -0.778994 + - 0.390113 + - - 0.08177 + - -1.196639 + - -0.529928 + - - -2.237396 + - 0.81336 + - 0.798851 + - - -2.237973 + - -0.812239 + - 0.798328 + - - -1.536148 + - 0.001018 + - -1.396326 + - - 0.433167 + - 1.350385 + - -1.556371 + - - -0.398144 + - 2.128241 + - -0.211641 + - - 1.093151 + - 1.15427 + - 1.403394 + - - 2.203962 + - 1.192299 + - 0.042118 + - - 2.203139 + - -1.193789 + - 0.041246 + - - 1.09243 + - -1.155953 + - 1.402608 + - - 0.432184 + - -1.349662 + - -1.557248 + - - -0.399653 + - -2.12777 + - -0.21299 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 73163024a2..78a05d5afc 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -817,13 +817,102 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.264827493396204 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.887792 + - -0.959229 + - 0.009389 + - - -0.656755 + - -1.114112 + - 0.126509 + - - -1.236192 + - 0.267584 + - -0.237078 + - - -0.161785 + - 1.247841 + - 0.256678 + - - 1.154478 + - 0.563001 + - -0.154506 + - - 1.285823 + - -1.520598 + - -0.840776 + - - 1.38442 + - -1.354415 + - 0.900455 + - - -0.930794 + - -1.367187 + - 1.156672 + - - -1.048527 + - -1.913955 + - -0.508058 + - - -2.222793 + - 0.445032 + - 0.201156 + - - -1.34333 + - 0.358551 + - -1.325551 + - - -0.267926 + - 2.255132 + - -0.157019 + - - -0.216699 + - 1.336882 + - 1.349375 + - - 2.013222 + - 0.906141 + - 0.429343 + - - 1.372182 + - 0.794269 + - -1.203553 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.95254259089985 + value: -17.952542590899842 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index 49d0c1e4d4..2f850be96b 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.338181281389947 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.153378 + - -0.000833 + - -0.022864 + - - -0.356837 + - -0.000314 + - -0.379401 + - - 0.435054 + - 1.204357 + - 0.151702 + - - 1.912271 + - 0.781077 + - -0.016125 + - - 1.912606 + - -0.780957 + - -0.016746 + - - 0.435589 + - -1.204995 + - 0.150875 + - - -2.048442 + - -0.001274 + - 1.320833 + - - -0.32669 + - 6.6e-05 + - -1.476007 + - - 0.185287 + - 2.134546 + - -0.363892 + - - 0.195425 + - 1.347681 + - 1.212151 + - - 2.312229 + - 1.159991 + - -0.961491 + - - 2.541251 + - 1.194169 + - 0.776702 + - - 2.312622 + - -1.158944 + - -0.962459 + - - 2.541846 + - -1.194416 + - 0.775683 + - - 0.186203 + - -2.134953 + - -0.365319 + - - 0.196071 + - -1.349117 + - 1.211242 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index 971354c160..8ca9b26a39 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.44473305724351 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.1e-05 + - -1.225072 + - -0.130894 + - - -1.236579 + - -0.314879 + - 0.096634 + - - -0.665774 + - 1.077975 + - -0.036208 + - - 0.665842 + - 1.077931 + - -0.036213 + - - 1.236558 + - -0.31496 + - 0.096624 + - - -5.7e-05 + - -1.58364 + - -1.164967 + - - -6.7e-05 + - -2.106954 + - 0.514512 + - - -1.67446 + - -0.458521 + - 1.095017 + - - -2.041615 + - -0.517601 + - -0.619088 + - - -1.291585 + - 1.962584 + - -0.085556 + - - 1.29171 + - 1.9625 + - -0.085567 + - - 2.041575 + - -0.517733 + - -0.619105 + - - 1.674438 + - -0.458629 + - 1.095003 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index f49374b5fc..63da0a08bc 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -404,6 +404,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 123.0199680655326 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.825802 + - 0.169452 + - -0.0 + - - -0.769614 + - 0.340505 + - -0.0 + - - -0.274162 + - -0.837578 + - 0.0 + - - 1.370884 + - 0.394796 + - 0.917128 + - - 1.370884 + - 0.394796 + - -0.917128 + - - -1.4841 + - 1.139246 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 8a5c542a38..71f665897f 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 118.1679205037893 + value: 118.16792050378929 class: ThermoData xyz_dict: coords: @@ -404,13 +404,57 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 114.64174447335775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.419255 + - 0.009202 + - 0.655395 + - - -0.419255 + - 0.009202 + - -0.655395 + - - 0.877478 + - -0.146456 + - 0.0 + - - -0.980019 + - 0.073684 + - 1.57226 + - - -0.980019 + - 0.073684 + - -1.57226 + - - 1.731757 + - 0.535257 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 112.92334268743916 + value: 112.92334268743913 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index c8fd28a1e0..2025bc57ea 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -541,6 +541,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.772453012499893 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8314 + - -0.256828 + - -0.0 + - - -0.193225 + - 0.848455 + - 0.0 + - - -0.638106 + - -0.591545 + - -0.0 + - - 1.395794 + - -0.431204 + - 0.909422 + - - 1.395794 + - -0.431204 + - -0.909422 + - - -0.324413 + - 1.424425 + - 0.909419 + - - -0.324413 + - 1.424425 + - -0.909419 + - - -1.071319 + - -0.993132 + - 0.909422 + - - -1.071319 + - -0.993132 + - -0.909422 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 09e9991076..f7417972f9 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.26794623451297 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.258532 + - 0.21438 + - 0.0 + - - -1.157174 + - -0.140358 + - -0.0 + - - 0.210268 + - -0.578173 + - -0.0 + - - 1.256851 + - 0.232229 + - 0.748471 + - - 1.256851 + - 0.232229 + - -0.748471 + - - 0.32929 + - -1.65602 + - -0.0 + - - 2.020893 + - -0.330195 + - 1.271979 + - - 0.916901 + - 1.124377 + - 1.259991 + - - 0.916901 + - 1.124377 + - -1.259991 + - - 2.020894 + - -0.330195 + - -1.271979 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index c24774e05a..26ef59a596 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.42890869468574 + value: 61.428908694685724 class: ThermoData xyz_dict: coords: @@ -449,6 +449,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 67.42266621662463 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.858091 + - -1.0e-06 + - -0.0 + - - -0.503163 + - -1.0e-06 + - -0.645287 + - - -0.503163 + - -1.0e-06 + - 0.645287 + - - 1.459848 + - 0.911889 + - -0.0 + - - 1.459848 + - -0.91189 + - 0.0 + - - -1.041503 + - -1.0e-06 + - -1.576549 + - - -1.041503 + - -1.0e-06 + - 1.576549 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index aa0b521df3..f1337df7af 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -357,13 +357,52 @@ calculated_data: - C - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 116.2206190796862 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.661082 + - 0.0 + - 0.319309 + - - 0.0 + - 0.0 + - -0.942415 + - - -0.661082 + - -0.0 + - 0.319309 + - - 1.590488 + - 0.0 + - 0.867541 + - - -1.590488 + - -0.0 + - 0.867541 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 114.23902380081725 + value: 114.23902380081722 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index da3fcb854f..06d2a93f77 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -266,6 +266,35 @@ calculated_data: - N - N - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.50563826347378 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.662212 + - -0.052991 + - 0.0 + - - -0.494544 + - 0.153286 + - 0.0 + - - -1.138068 + - -0.688339 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -330,7 +359,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.17001757520062 + value: 57.1700175752006 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 7083217ed8..aec3e3f76b 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -265,6 +265,35 @@ calculated_data: - N - N - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 249.71006727097833 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -9.0e-06 + - 0.652764 + - - 0.0 + - 1.9e-05 + - -0.439499 + - - 0.0 + - 4.3e-05 + - -1.47685 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -329,7 +358,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 246.04015611713538 + value: 246.04015611713533 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index 6a72ce3d8f..87dd076bcf 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.737656096055254 + value: 7.737656096055252 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.242114170708949 + value: 7.242114170708947 class: ThermoData xyz_dict: coords: @@ -123,6 +123,30 @@ calculated_data: symbols: - Br - Br + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.491989210464531 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.158491 + - - 0.0 + - 0.0 + - -1.158491 + isotopes: + - 79 + - 79 + symbols: + - Br + - Br LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index 6e138e0cfe..030d42edbc 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.26432399884168 + value: -39.26432399884167 class: ThermoData xyz_dict: coords: @@ -175,6 +175,40 @@ calculated_data: - Br - Br - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.102474562351713 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.778369 + - - -1.611268 + - -0.0 + - -0.296505 + - - 1.611268 + - -0.0 + - -0.296505 + - - 0.0 + - -0.0 + - 1.949737 + isotopes: + - 12 + - 79 + - 79 + - 16 + symbols: + - C + - Br + - Br + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index aa77c9ed79..635a9f1e3b 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -219,6 +219,30 @@ calculated_data: symbols: - Cl - Cl + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.0182022816860314 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.008244 + - - 0.0 + - 0.0 + - -1.008244 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index cb1b29fe7b..a3d137f6bd 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -311,6 +311,40 @@ calculated_data: - C - C - Cl + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.409372525476854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.240117 + - 0.000156 + - 5.0e-06 + - - 0.601128 + - 6.3e-05 + - 5.0e-06 + - - -0.601161 + - -5.0e-06 + - 6.0e-06 + - - -2.24015 + - -9.8e-05 + - 6.0e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -351,7 +385,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.51913562092697 + value: 48.51913562092696 class: ThermoData xyz_dict: coords: @@ -385,7 +419,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.26450929305503 + value: 60.26450929305501 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index 6543e1d629..801ef4a3cc 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -357,6 +357,45 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.5670681375856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 2.0e-06 + - 0.76861 + - - -1.48857 + - -1.0e-06 + - -0.217091 + - - 1.48857 + - -1.0e-06 + - -0.217091 + - - 0.0 + - -0.900335 + - 1.376502 + - - 0.0 + - 0.900336 + - 1.376505 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 3a60ee8eea..fd4934829b 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -312,13 +312,47 @@ calculated_data: - Cl - Cl - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.064311558277186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.120603 + - -0.686021 + - 0.0 + - - -0.021511 + - 0.169808 + - -1.477379 + - - -0.021511 + - 0.169808 + - 1.477379 + - - -0.207757 + - -1.716688 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.935588357446324 + value: 20.935588357446317 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 0d7e949ce4..32dc4969db 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -265,13 +265,42 @@ calculated_data: - C - Cl - Cl + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.67457512114242 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - 0.855018 + - - -1.415564 + - 0.0 + - -0.155076 + - - 1.415564 + - 0.0 + - -0.155076 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.503919105078 + value: 52.50391910507798 class: ThermoData xyz_dict: coords: @@ -300,7 +329,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.19926299119446 + value: 51.199262991194445 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index c341eb83b5..adeb237daf 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -681,7 +681,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.13233290190965 + value: -61.132332901909635 class: ThermoData xyz_dict: coords: @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -49.56891220145991 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.707431 + - 0.103467 + - -0.041647 + - - 1.370748 + - 0.794746 + - 0.212546 + - - 1.0e-06 + - -0.251571 + - -0.427957 + - - 0.0 + - -1.511782 + - 0.377708 + - - -1.370747 + - 0.794746 + - 0.212545 + - - -2.70743 + - 0.103468 + - -0.041647 + - - 2.907086 + - 0.001773 + - -1.112944 + - - 2.702613 + - -0.895229 + - 0.402681 + - - 3.52533 + - 0.677502 + - 0.403467 + - - 1.190607 + - 0.934137 + - 1.283475 + - - 1.300238 + - 1.764022 + - -0.292881 + - - -1.300237 + - 1.764022 + - -0.292881 + - - -1.190606 + - 0.934137 + - 1.283475 + - - -2.702612 + - -0.895228 + - 0.402681 + - - -3.525329 + - 0.677503 + - 0.403466 + - - -2.907084 + - 0.001774 + - -1.112945 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index 0214a93910..336c3c82e7 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -909,6 +909,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.85812449667186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-05 + - 1.312048 + - -0.372904 + - - 4.0e-06 + - -0.005232 + - 0.231075 + - - -1.212665 + - -0.670065 + - -0.250863 + - - -2.475217 + - -0.031094 + - 0.316401 + - - 1.212688 + - -0.670028 + - -0.25088 + - - 2.475227 + - -0.031017 + - 0.316366 + - - -2.4e-05 + - 1.896326 + - 0.392289 + - - -1.141756 + - -1.714435 + - 0.0738 + - - -1.245996 + - -0.667495 + - -1.353857 + - - -3.364306 + - -0.564677 + - -0.032954 + - - -2.553368 + - 1.00993 + - -0.006071 + - - -2.463801 + - -0.055995 + - 1.4105 + - - 1.141816 + - -1.7144 + - 0.073785 + - - 1.246002 + - -0.667457 + - -1.353874 + - - 3.364328 + - -0.564573 + - -0.033001 + - - 2.553342 + - 1.01001 + - -0.006107 + - - 2.463828 + - -0.055918 + - 1.410465 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 207d5900d1..4bdfe9bff6 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -201,7 +201,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.2069765143107457 + value: -0.20697651431074568 class: ThermoData xyz_dict: coords: @@ -219,6 +219,30 @@ calculated_data: symbols: - F - F + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.8040547936523688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.693963 + - - 0.0 + - 0.0 + - -0.693963 + isotopes: + - 19 + - 19 + symbols: + - F + - F LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index ad4d51213e..82939b41a9 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -168,7 +168,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -114.39482860254543 + value: -114.39482860254542 class: ThermoData xyz_dict: coords: @@ -357,6 +357,45 @@ calculated_data: - F - Cl - Cl + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -118.23323693546332 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - -0.350429 + - - -0.0 + - 1.075518 + - -1.119587 + - - -0.0 + - -1.075518 + - -1.119587 + - - -1.4732 + - -0.0 + - 0.659422 + - - 1.4732 + - -0.0 + - 0.659422 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index a581bb3e13..519b54db09 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.507716912652645 + value: 13.507716912652642 class: ThermoData xyz_dict: coords: @@ -311,6 +311,40 @@ calculated_data: - O - O - F + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.80426952132241 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.452836 + - -0.119902 + - 0.484974 + - - 0.50413 + - 0.37554 + - -0.544201 + - - -0.50413 + - -0.37554 + - -0.544201 + - - -1.452836 + - 0.119902 + - 0.484974 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index 4853a80531..c61ef947f9 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -213,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.37772883371483 + value: -51.377728833714826 class: ThermoData xyz_dict: coords: @@ -242,7 +242,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.98035202253076 + value: -49.980352022530745 class: ThermoData xyz_dict: coords: @@ -265,13 +265,42 @@ calculated_data: - C - F - F + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.73026253748084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.598108 + - - -1.029511 + - 0.0 + - -0.199581 + - - 1.029511 + - 0.0 + - -0.199581 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.92249078798551 + value: -47.922490787985495 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 21206a2497..824f240ac9 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -249,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -152.52617834486904 + value: -152.52617834486898 class: ThermoData xyz_dict: coords: @@ -311,6 +311,40 @@ calculated_data: - F - F - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -145.61052386705913 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.141068 + - -0.0 + - 0.0 + - - -0.631615 + - 1.060558 + - -0.0 + - - -0.63162 + - -1.060554 + - -0.0 + - - 1.315838 + - -3.0e-06 + - -0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 24e9da80a4..40290ca748 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.89961407651072 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.209448 + - 0.175973 + - -0.054836 + - - 1.01495 + - 0.186896 + - 0.023621 + - - 0.121369 + - 1.417304 + - 0.186969 + - - -1.284319 + - 1.05683 + - -0.288391 + - - -1.575467 + - -0.376037 + - 0.187676 + - - -0.010447 + - -1.307832 + - -0.02079 + - - 0.124821 + - 1.670554 + - 1.255645 + - - 0.573949 + - 2.254541 + - -0.349051 + - - -2.039193 + - 1.751691 + - 0.091247 + - - -1.322616 + - 1.088471 + - -1.382129 + - - -2.357439 + - -0.860622 + - -0.39877 + - - -1.865934 + - -0.401332 + - 1.24155 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 1269b03f4f..7acb77c36b 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -537,7 +537,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.20598128105129 + value: -53.20598128105128 class: ThermoData xyz_dict: coords: @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.05946730759375 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.362776 + - -0.267943 + - -0.06456 + - - 1.175823 + - -0.082203 + - -0.022887 + - - 0.146933 + - -1.214913 + - -0.186005 + - - -1.511918 + - -0.507423 + - 0.08688 + - - -0.93043 + - 1.197286 + - -0.311862 + - - 0.507002 + - 1.275773 + - 0.193322 + - - 0.249585 + - -1.637631 + - -1.191029 + - - 0.351667 + - -2.008338 + - 0.535502 + - - -0.987626 + - 1.364039 + - -1.391077 + - - -1.59982 + - 1.901599 + - 0.182875 + - - 0.517909 + - 1.462767 + - 1.274693 + - - 1.101401 + - 2.058621 + - -0.284775 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 4594df9e6e..88d06bb1fa 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -219,6 +219,30 @@ calculated_data: symbols: - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.403737499113599 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.371395 + - - 0.0 + - 0.0 + - -0.371395 + isotopes: + - 1 + - 1 + symbols: + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index 33856cbfdf..4441e80f61 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -81.20293109662661 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.814798 + - -0.562467 + - 0.252882 + - - -0.980778 + - 0.15122 + - -0.643664 + - - 8.0e-06 + - 0.91546 + - 1.4e-05 + - - 0.980782 + - 0.151188 + - 0.64367 + - - 1.814792 + - -0.562487 + - -0.252896 + - - -2.536216 + - -1.115687 + - -0.35222 + - - -2.358758 + - 0.123313 + - 0.920223 + - - -1.241511 + - -1.265239 + - 0.868865 + - - -0.440895 + - 1.543655 + - 0.787599 + - - 0.440919 + - 1.54367 + - -0.787554 + - - 1.241494 + - -1.265233 + - -0.868898 + - - 2.358761 + - 0.123304 + - -0.920217 + - - 2.536201 + - -1.115734 + - 0.352191 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 517cc4bdda..d096d82ec8 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.123315217002364 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.868581 + - -0.806568 + - 0.387458 + - - 0.908612 + - 0.481634 + - -0.488 + - - -0.908605 + - 0.481643 + - 0.487996 + - - -1.868593 + - -0.806537 + - -0.387474 + - - 2.866543 + - -0.792362 + - -0.060387 + - - 1.42627 + - -1.793792 + - 0.245351 + - - 1.942459 + - -0.572093 + - 1.449863 + - - -1.942467 + - -0.572051 + - -1.449877 + - - -1.426296 + - -1.793769 + - -0.245376 + - - -2.866555 + - -0.792321 + - 0.06037 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 200c4bdf11..4d3f84cb5c 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -113.12137468915552 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.550018 + - 1.720528 + - -0.253588 + - - 0.022015 + - 0.528353 + - 0.376215 + - - 0.755925 + - -0.790832 + - -0.314517 + - - 2.139152 + - -0.937932 + - 0.026026 + - - -1.39896 + - 0.25314 + - -0.377039 + - - -2.150297 + - -0.876597 + - 0.088737 + - - 2.463032 + - -1.881296 + - -0.416566 + - - 2.730823 + - -0.115338 + - -0.386735 + - - 2.284476 + - -0.983426 + - 1.112876 + - - -2.187449 + - -0.907829 + - 1.184068 + - - -3.161155 + - -0.748083 + - -0.30084 + - - -1.717542 + - -1.806396 + - -0.289534 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index 5fcfcdc152..c26433a465 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -541,13 +541,72 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.49024614504601 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.168753 + - -0.195201 + - -5.0e-05 + - - -0.0 + - 0.586497 + - -2.6e-05 + - - -1.168753 + - -0.195201 + - 4.4e-05 + - - 1.230773 + - -0.840547 + - 0.891459 + - - 2.021351 + - 0.488483 + - -0.000102 + - - 1.230703 + - -0.840598 + - -0.891526 + - - -1.230703 + - -0.840545 + - 0.891559 + - - -1.230773 + - -0.8406 + - -0.891426 + - - -2.021351 + - 0.488483 + - 5.6e-05 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.30912334108158 + value: -41.309123341081566 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index 9ef603f44f..f7409791f3 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -573,7 +573,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -169.2521026200443 + value: -169.25210262004424 class: ThermoData xyz_dict: coords: @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -167.60208109352718 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.940557 + - -1.151952 + - -0.043944 + - - -0.941263 + - -0.438835 + - -0.80393 + - - 3.0e-06 + - 0.567619 + - 2.0e-06 + - - -0.754486 + - 1.24485 + - 1.004599 + - - 0.7545 + - 1.244842 + - -1.004595 + - - 0.941259 + - -0.438844 + - 0.803935 + - - 1.940546 + - -1.151972 + - 0.04395 + - - -2.50013 + - -1.729468 + - -0.77966 + - - -2.595178 + - -0.447673 + - 0.471674 + - - -1.46453 + - -1.820436 + - 0.678486 + - - 2.595175 + - -0.447699 + - -0.47167 + - - 2.500113 + - -1.729493 + - 0.779666 + - - 1.464512 + - -1.820451 + - -0.67848 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index 0ec6ee2142..783a84d044 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -541,6 +541,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.60705451992822 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.389849 + - -0.515163 + - -1.1e-05 + - - -0.0 + - 0.658197 + - 0.000491 + - - -1.389849 + - -0.515164 + - 4.3e-05 + - - 1.374658 + - -1.144169 + - 0.893952 + - - 2.307131 + - 0.077138 + - 0.000205 + - - 1.374617 + - -1.14345 + - -0.894479 + - - -1.374652 + - -1.143451 + - -0.894425 + - - -2.307131 + - 0.077138 + - 0.000295 + - - -1.374623 + - -1.144169 + - 0.894006 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index 2da146f05a..ad120391cf 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -587,13 +587,77 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.6006523915174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.357873 + - -0.800876 + - 0.183652 + - - -1.0e-05 + - 0.254817 + - -0.437328 + - - -7.4e-05 + - 1.499941 + - 0.381313 + - - 1.35796 + - -0.800737 + - 0.183654 + - - -2.290793 + - -0.293483 + - -0.068258 + - - -1.322555 + - -1.777884 + - -0.305172 + - - -1.269921 + - -0.898973 + - 1.268486 + - - 1.270016 + - -0.898845 + - 1.268487 + - - 1.322741 + - -1.77775 + - -0.305171 + - - 2.290829 + - -0.29325 + - -0.068255 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.92639570952035 + value: -38.926395709520335 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index c98937a3e7..4e2a8d34f3 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.3370266424553316 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.212886 + - -0.222168 + - 0.019942 + - - -2.0e-06 + - 0.564154 + - -0.148358 + - - -1.212891 + - -0.222158 + - 0.019992 + - - 2.089666 + - 0.427841 + - -0.057427 + - - 1.271889 + - -0.768872 + - 0.979715 + - - 1.278721 + - -0.96613 + - -0.782854 + - - 1.4e-05 + - 1.327841 + - 0.518928 + - - -1.278763 + - -0.966119 + - -0.782801 + - - -1.271859 + - -0.768862 + - 0.979766 + - - -2.089668 + - 0.427858 + - -0.057342 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index 2b1e41f205..28aef8bf87 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -449,6 +449,55 @@ calculated_data: - N - O - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.2872262584180776 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.177894 + - -1.047981 + - 0.627738 + - - 1.258216 + - 0.00985 + - 0.088683 + - - 2.168449 + - 0.628862 + - -0.362716 + - - 0.000609 + - 0.81607 + - -0.000538 + - - -1.258192 + - 0.011681 + - -0.088706 + - - -1.179494 + - -1.046973 + - -0.626391 + - - -2.167488 + - 0.632655 + - 0.361897 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index 072f428564..851fbfc98d 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -365,7 +365,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.765019349235203 + value: -2.765019349235202 class: ThermoData xyz_dict: coords: @@ -403,6 +403,50 @@ calculated_data: - N - O - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.285092325094447 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.348791 + - -1.097091 + - -0.0 + - - 0.890954 + - 0.00091 + - -0.0 + - - 1.346408 + - 1.099901 + - 0.0 + - - -0.890727 + - -0.001022 + - 0.0 + - - -1.346181 + - -1.100013 + - 0.0 + - - -1.348563 + - 1.096979 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index 2dac16e1c8..fd7621742a 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -357,6 +357,45 @@ calculated_data: - N - O - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.560125973767068 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.570274 + - -1.220584 + - -0.0 + - - -0.636772 + - -0.020764 + - -0.0 + - - 1.05492 + - 0.741086 + - -0.0 + - - 1.777333 + - -0.140262 + - 0.0 + - - -1.576382 + - 0.727162 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index 9c41673daa..3e8961fa24 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -201,7 +201,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.946854809169541 + value: -0.9468548091695408 class: ThermoData xyz_dict: coords: @@ -219,6 +219,30 @@ calculated_data: symbols: - N - N + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.5428827287816674 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.549396 + - - 0.0 + - 0.0 + - -0.549396 + isotopes: + - 14 + - 14 + symbols: + - N + - N LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index 30bbf4a017..c3a3e8eb90 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -265,13 +265,42 @@ calculated_data: - O - O - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.412912982924887 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.699583 + - 0.123346 + - 0.0 + - - -0.813134 + - -0.020456 + - 0.0 + - - 0.930466 + - -0.811553 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.211549534365556 + value: -20.21154953436555 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index af7e56eea2..e7f5035795 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -266,6 +266,35 @@ calculated_data: - O - O - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.766348440680577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.596493 + - 0.125723 + - 0.0 + - - -0.718976 + - -0.026706 + - 0.0 + - - 0.962637 + - -0.780452 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 14fee73428..64f135872b 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -357,6 +357,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.5653194264056924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.727388 + - -3.3e-05 + - -0.0 + - - -0.440225 + - 0.746827 + - 0.0 + - - -0.440296 + - -0.746782 + - 0.0 + - - 1.30583 + - -6.1e-05 + - -0.927268 + - - 1.30583 + - -6.1e-05 + - 0.927268 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index fc20b39856..987cac0e62 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -220,6 +220,30 @@ calculated_data: symbols: - O - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.0657086470609485 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.603195 + - - 0.0 + - 0.0 + - -0.603195 + isotopes: + - 16 + - 16 + symbols: + - O + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index ccba2541ba..aa5eceb978 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -357,6 +357,45 @@ calculated_data: - C - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.68447905787265 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.180298 + - -0.175424 + - 0.0 + - - 0.006664 + - 0.457496 + - -0.0 + - - -1.060849 + - -0.212971 + - -0.0 + - - -1.001777 + - -1.296953 + - -0.0 + - - -1.975368 + - 0.366861 + - 0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index e782585d4d..a7f033909c 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -265,6 +265,35 @@ calculated_data: - S - S - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.41907626890854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.303094 + - -0.164813 + - 0.0 + - - -0.505003 + - 0.44523 + - 0.0 + - - -1.572894 + - -0.557443 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 8278d38585..357280792f 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.808150017834823 + value: 30.808150017834816 class: ThermoData xyz_dict: coords: @@ -220,6 +220,30 @@ calculated_data: symbols: - S - S + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.23235686179168 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.956079 + - - 0.0 + - 0.0 + - -0.956079 + isotopes: + - 32 + - 32 + symbols: + - S + - S LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index 075b081172..f100138f16 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -495,6 +495,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.39196017323826 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.765016 + - 1.3e-05 + - -4.2e-05 + - - 0.765016 + - -1.3e-05 + - 4.2e-05 + - - -1.16399 + - 0.04323 + - -1.018691 + - - -1.164083 + - -0.903743 + - 0.47183 + - - -1.16406 + - 0.860572 + - 0.546669 + - - 1.164083 + - 0.903745 + - -0.471825 + - - 1.16406 + - -0.86057 + - -0.546673 + - - 1.16399 + - -0.043236 + - 1.018691 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 497eaf3752..932a05d4a3 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -587,13 +587,77 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.528413949922976 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.159096 + - -0.23396 + - 2.7e-05 + - - 0.633329 + - 0.43115 + - 2.1e-05 + - - 0.385894 + - 1.735675 + - 1.7e-05 + - - -0.633338 + - -0.431152 + - 2.1e-05 + - - -0.385903 + - -1.735677 + - 1.7e-05 + - - -2.159105 + - 0.233957 + - 2.7e-05 + - - 1.150064 + - 2.390955 + - 1.8e-05 + - - -0.582955 + - 2.041915 + - 1.6e-05 + - - 0.582945 + - -2.041917 + - 1.7e-05 + - - -1.150073 + - -2.390958 + - 1.8e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.470032514744767 + value: 11.470032514744764 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index cd7818f8cb..e47ada6d1a 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -541,13 +541,72 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.685041507175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.640591 + - -0.351746 + - -0.055548 + - - 0.494558 + - 0.644208 + - 0.091314 + - - -1.178299 + - -0.096519 + - -0.07916 + - - 1.592296 + - -0.868002 + - -1.017874 + - - 1.609637 + - -1.108756 + - 0.734369 + - - 2.604751 + - 0.165309 + - 0.013565 + - - 0.528037 + - 1.397398 + - -0.70123 + - - 0.546803 + - 1.177321 + - 1.043774 + - - -1.092299 + - -0.934412 + - 0.971773 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.647603508804037 + value: -14.647603508804034 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 93418ff153..2e4d09c5d1 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -541,6 +541,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.22493565572183 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.219957 + - -0.224362 + - -9.0e-06 + - - -0.090669 + - 0.545249 + - -3.0e-05 + - - -1.151783 + - -0.399366 + - 7.7e-05 + - - 1.287252 + - -0.862542 + - 0.88587 + - - 1.2872 + - -0.86268 + - -0.885793 + - - 2.070821 + - 0.463555 + - -8.8e-05 + - - -0.141034 + - 1.198158 + - 0.886366 + - - -0.141088 + - 1.198019 + - -0.886526 + - - -1.98322 + - 0.083548 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -606,7 +665,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.19366626911348 + value: -56.19366626911347 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index ff305d513e..62991f5d2f 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -449,6 +449,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.48825612045864 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.197669 + - -0.208842 + - 0.0 + - - 0.035039 + - 0.436829 + - 0.0 + - - -1.209277 + - -0.107455 + - 0.0 + - - 1.259491 + - -1.292811 + - 0.0 + - - 2.127092 + - 0.344412 + - -0.0 + - - -0.03105 + - 1.520618 + - -0.0 + - - -1.129052 + - -1.068838 + - -0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index ef5c7cbd4b..11199b866a 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -495,6 +495,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.57535801830089 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.174258 + - -0.2066 + - -3.0e-06 + - - -0.247866 + - 0.469978 + - 6.0e-06 + - - -1.249141 + - -0.366857 + - 8.6e-05 + - - 1.274456 + - -0.854117 + - 0.883922 + - - 1.274399 + - -0.854216 + - -0.883861 + - - 2.00928 + - 0.518816 + - -7.0e-05 + - - -0.177582 + - 1.210946 + - 0.888259 + - - -0.177641 + - 1.210845 + - -0.888335 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index 5deb6b1f24..fe9d9e0992 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.22890264588281 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.544588 + - -1.006669 + - -0.142476 + - - 1.810482 + - -0.121745 + - -0.029304 + - - 0.858123 + - 1.000249 + - 0.117367 + - - -0.425224 + - 0.700834 + - -0.354268 + - - -1.121275 + - -0.266265 + - 0.429625 + - - -2.498984 + - -0.458089 + - -0.176469 + - - 1.227328 + - 1.84805 + - -0.467794 + - - 0.849079 + - 1.30098 + - 1.177476 + - - -0.562163 + - -1.213156 + - 0.439893 + - - -1.193782 + - 0.088098 + - 1.470612 + - - -3.065275 + - -1.192532 + - 0.403405 + - - -2.417926 + - -0.816603 + - -1.206122 + - - -3.053456 + - 0.484381 + - -0.181464 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index 29dcd3bc3b..accd54da29 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.9741985766317 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.056046 + - -0.586022 + - 2.0e-06 + - - 1.355224 + - 0.547846 + - -3.0e-06 + - - 0.013917 + - 0.712882 + - -1.5e-05 + - - -0.785914 + - -0.464544 + - -2.2e-05 + - - -2.243722 + - -0.041387 + - -3.4e-05 + - - 3.136803 + - -0.532279 + - 1.1e-05 + - - 1.607677 + - -1.570119 + - -2.0e-06 + - - 1.841516 + - 1.519268 + - 1.0e-06 + - - -0.547343 + - -1.069 + - -0.886603 + - - -0.547359 + - -1.069 + - 0.886563 + - - -2.472195 + - 0.556682 + - 0.88646 + - - -2.47218 + - 0.556682 + - -0.886532 + - - -2.891116 + - -0.923213 + - -4.0e-05 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index ac2d327204..2ab6438dab 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -103.87754525383095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.139489 + - -0.879205 + - -2.0e-06 + - - 1.03913 + - 0.155528 + - 5.0e-05 + - - -0.172791 + - -0.437804 + - 6.4e-05 + - - -1.306533 + - 0.452101 + - 0.000113 + - - -2.560263 + - -0.401255 + - 0.000119 + - - 1.198328 + - 1.350148 + - 7.5e-05 + - - 2.050721 + - -1.521816 + - 0.880536 + - - 3.10725 + - -0.379343 + - -9.0e-06 + - - 2.050683 + - -1.521767 + - -0.880572 + - - -1.250171 + - 1.098723 + - -0.881321 + - - -1.250131 + - 1.098678 + - 0.881577 + - - -2.597849 + - -1.040715 + - 0.886582 + - - -3.446403 + - 0.240411 + - 0.000156 + - - -2.597889 + - -1.040669 + - -0.886375 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index 7fad657944..0b35ee5186 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -279,13 +279,67 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.48136130929152 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.066403 + - -0.402293 + - -1.2e-05 + - - 1.014334 + - 0.689444 + - -7.4e-05 + - - -0.815727 + - -0.061004 + - 0.00047 + - - 1.981749 + - -1.035904 + - -0.886172 + - - 3.062108 + - 0.057845 + - -0.00032 + - - 1.982097 + - -1.035468 + - 0.886493 + - - 1.060921 + - 1.317162 + - 0.888796 + - - 1.060572 + - 1.316724 + - -0.889271 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.443233481464823 + value: -13.44323348146482 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 18d51bb427..2194435fa4 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -817,13 +817,102 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -123.53783973487779 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.036914 + - 0.227951 + - -0.284603 + - - 1.54578 + - 0.408087 + - -0.494268 + - - 0.863213 + - -0.283022 + - 0.589855 + - - -0.632762 + - -0.834106 + - 0.34171 + - - -0.724407 + - -1.462051 + - -0.970623 + - - -1.293187 + - 0.686978 + - 0.175298 + - - -2.631898 + - 0.710096 + - -0.329836 + - - 3.345719 + - 0.624133 + - 0.686631 + - - 3.310963 + - -0.829299 + - -0.331123 + - - 3.585564 + - 0.763386 + - -1.065864 + - - 1.215147 + - -0.021314 + - -1.443677 + - - 1.250923 + - 1.460314 + - -0.458463 + - - -2.693927 + - 0.206966 + - -1.298787 + - - -2.892798 + - 1.763945 + - -0.443059 + - - -3.333067 + - 0.241337 + - 0.372134 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -123.71816151981353 + value: -123.7181615198135 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index 0877e760d8..d8a5a6ba21 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -955,13 +955,117 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.565808291383522 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.73759 + - -0.029913 + - 0.638492 + - - -1.712647 + - -0.855263 + - -0.141786 + - - -0.688415 + - -0.011995 + - -0.910868 + - - 0.462376 + - 0.977612 + - 0.118632 + - - 1.607993 + - -0.307663 + - 0.745534 + - - 2.589902 + - -0.854104 + - -0.289416 + - - -2.245476 + - 0.613241 + - 1.373384 + - - -3.441813 + - -0.677727 + - 1.169355 + - - -3.317435 + - 0.612984 + - -0.033613 + - - -2.231388 + - -1.493578 + - -0.870092 + - - -1.189948 + - -1.539626 + - 0.537463 + - - -0.098235 + - -0.636058 + - -1.588121 + - - -1.19886 + - 0.731565 + - -1.532074 + - - 2.144522 + - 0.19122 + - 1.558069 + - - 1.024122 + - -1.112332 + - 1.202516 + - - 3.259759 + - -1.589048 + - 0.172161 + - - 2.072247 + - -1.353721 + - -1.113713 + - - 3.198278 + - -0.050629 + - -0.713073 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.61971656743999 + value: -28.619716567439983 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index c26ac4fc26..db51e0200b 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -450,6 +450,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.858849396613472 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.692101 + - 6.4e-05 + - -0.003163 + - - 0.79534 + - 0.000148 + - -0.027986 + - - -1.109211 + - -0.881209 + - -0.503029 + - - -1.108987 + - 0.892221 + - -0.48353 + - - -1.090238 + - -0.011208 + - 1.026441 + - - 1.353493 + - -0.927052 + - 0.031417 + - - 1.353731 + - 0.925678 + - 0.051737 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index 9e9839368c..adf9b30fff 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -753,7 +753,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.2019151322705 + value: -16.201915132270493 class: ThermoData xyz_dict: coords: @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.087077760449417 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.325087 + - 0.007212 + - -0.231935 + - - 1.634905 + - 1.207785 + - -0.081986 + - - 0.27023 + - 1.199523 + - 0.194173 + - - -0.431164 + - -0.003033 + - 0.324483 + - - 0.275042 + - -1.200377 + - 0.173828 + - - 1.639733 + - -1.198487 + - -0.102384 + - - -1.920453 + - -0.008234 + - 0.586197 + - - -2.751583 + - 0.001774 + - -0.708842 + - - 3.389154 + - 0.011144 + - -0.443629 + - - 2.160562 + - 2.152802 + - -0.174943 + - - -0.260066 + - 2.140154 + - 0.315447 + - - -0.251473 + - -2.14505 + - 0.279107 + - - 2.169172 + - -2.139675 + - -0.211345 + - - -2.185518 + - -0.892606 + - 1.177109 + - - -2.188898 + - 0.86439 + - 1.192845 + - - -2.527478 + - -0.875516 + - -1.323986 + - - -2.530864 + - 0.890796 + - -1.308161 + - - -3.823671 + - -0.002263 + - -0.487353 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 9527420170..5965481bca 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.773516064632707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.468791 + - -0.33642 + - 0.085587 + - - 1.317875 + - 0.615293 + - -0.257253 + - - -0.009708 + - 0.200806 + - 0.362781 + - - -0.72409 + - -1.085188 + - -0.150231 + - - -2.079493 + - -0.340665 + - -0.014884 + - - -1.295832 + - 0.999108 + - 0.005254 + - - 3.405155 + - -0.017983 + - -0.383189 + - - 2.255286 + - -1.355003 + - -0.256417 + - - 2.636151 + - -0.380532 + - 1.167686 + - - 1.569817 + - 1.631852 + - 0.074265 + - - 1.199738 + - 0.671659 + - -1.348209 + - - 0.096648 + - 0.146837 + - 1.453948 + - - -0.589351 + - -2.01115 + - 0.414451 + - - -0.47571 + - -1.28053 + - -1.199473 + - - -2.557784 + - -0.543922 + - 0.94778 + - - -2.82056 + - -0.485305 + - -0.804661 + - - -1.221556 + - 1.436882 + - -0.996217 + - - -1.624789 + - 1.777693 + - 0.698495 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index 5e29a14bf1..21c8936c44 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.06710398336482 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.425377 + - -0.584788 + - -0.173563 + - - 0.74051 + - 0.567832 + - 0.272368 + - - -0.683211 + - 0.601172 + - -0.262169 + - - -1.313457 + - -0.584756 + - 0.216707 + - - 0.822577 + - -1.319258 + - -0.004959 + - - 1.295084 + - 1.440722 + - -0.087425 + - - 0.708475 + - 0.617259 + - 1.373079 + - - -0.658921 + - 0.617763 + - -1.361201 + - - -1.203941 + - 1.50514 + - 0.089743 + - - -2.119304 + - -0.730786 + - -0.285655 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index 25c6439e40..ecd779cf0f 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.826707078983858 + value: 10.826707078983855 class: ThermoData xyz_dict: coords: @@ -403,6 +403,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.454121685349307 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.663584 + - -3.7e-05 + - -0.0 + - - -0.663604 + - 7.0e-06 + - -2.0e-06 + - - 1.238187 + - 0.921232 + - 0.0 + - - 1.238126 + - -0.921345 + - 0.0 + - - -1.238147 + - 0.921314 + - -2.0e-06 + - - -1.238208 + - -0.921262 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index e5628e6fde..15f049aa2c 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -537,7 +537,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.1851718238584334 + value: -7.185171823858432 class: ThermoData xyz_dict: coords: @@ -679,13 +679,87 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.42946392813314516 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.47056 + - -0.556168 + - -0.246637 + - - 0.728164 + - 0.586545 + - 0.283292 + - - -0.682853 + - 0.596877 + - -0.30176 + - - -1.409089 + - -0.606998 + - 0.125504 + - - 2.338271 + - -0.682933 + - 0.264088 + - - 0.9061 + - -1.386647 + - -0.087161 + - - 1.24005 + - 1.513703 + - -0.003227 + - - 0.64638 + - 0.600642 + - 1.387277 + - - -0.603897 + - 0.568544 + - -1.39398 + - - -1.183124 + - 1.540338 + - -0.028493 + - - -1.690299 + - -0.513074 + - 1.09746 + - - -2.264631 + - -0.711965 + - -0.40949 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.8233840217512362 + value: 0.8233840217512359 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index 2f310828e1..b25b4cb73e 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -404,6 +404,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 85.79962844640666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.845356 + - 0.155931 + - -0.000545 + - - -0.609368 + - -0.025401 + - -0.000118 + - - 1.688705 + - -0.523907 + - 0.00067 + - - -0.962912 + - -0.578037 + - -0.886211 + - - -1.127588 + - 0.941759 + - -0.001836 + - - -0.96279 + - -0.574819 + - 0.888022 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index 771ad558e3..bd28704084 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -286,7 +286,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 118.01071921883326 + value: 118.01071921883323 class: ThermoData xyz_dict: coords: @@ -358,13 +358,52 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 119.98569363646617 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.950316 + - 1.0e-06 + - -0.045426 + - - 0.496394 + - -0.0 + - -0.018848 + - - 0.571784 + - -1.2e-05 + - 1.096278 + - - 1.013116 + - -0.908374 + - -0.366712 + - - 1.013117 + - 0.90838 + - -0.366694 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 119.44925285768603 + value: 119.449252857686 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 37c20260fc..da77457b0d 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -277,6 +277,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.985319309162506 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.260376 + - -0.146416 + - -0.0 + - - 0.014115 + - 0.021828 + - 0.0 + - - -1.207346 + - 0.023057 + - -0.0 + - - 2.118253 + - 0.497581 + - -0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index ecfd188a32..ff29b707f7 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -277,6 +277,40 @@ calculated_data: - C - F - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.58258825066772 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -1.2e-05 + - 1.286579 + - - -0.0 + - -1.0e-05 + - 0.092832 + - - 0.0 + - 5.0e-06 + - -1.178341 + - - 1.0e-06 + - 3.0e-05 + - 2.346927 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index 1b796b75a5..e64e09c515 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.913646009849636 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.830388 + - 3.0e-06 + - 0.0 + - - 1.131246 + - 1.205486 + - -0.0 + - - -0.261633 + - 1.214017 + - 0.0 + - - -0.934658 + - -2.0e-06 + - -0.0 + - - -0.261628 + - -1.214019 + - 0.0 + - - 1.13125 + - -1.205484 + - -0.0 + - - -2.273089 + - -5.0e-06 + - 0.0 + - - 2.914601 + - 4.0e-06 + - -0.0 + - - 1.669668 + - 2.14724 + - 0.0 + - - -0.828671 + - 2.137402 + - -0.0 + - - -0.828663 + - -2.137407 + - -0.0 + - - 1.669675 + - -2.147235 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index 31d6de6389..8fec2cd00c 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -214,7 +214,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 85.46418637991842 + value: 85.46418637991839 class: ThermoData xyz_dict: coords: @@ -266,6 +266,35 @@ calculated_data: - F - O - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.5468535089132 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.181195 + - -0.169661 + - 0.0 + - - -0.226572 + - 0.508084 + - 0.0 + - - -1.100708 + - -0.316915 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index a015a0eb66..b4fce1fd1c 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.758049938526554 + value: -61.75804993852654 class: ThermoData xyz_dict: coords: @@ -393,7 +393,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -68.12501007266401 + value: -68.12501007266398 class: ThermoData xyz_dict: coords: @@ -495,6 +495,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.97851084676863 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.190102 + - -0.223781 + - -0.0 + - - -0.119192 + - 0.542322 + - -0.0 + - - -1.183259 + - -0.339488 + - 6.0e-06 + - - 2.035392 + - 0.471917 + - -5.0e-06 + - - 1.264758 + - -0.858832 + - -0.887377 + - - 1.264763 + - -0.858825 + - 0.887381 + - - -0.204368 + - 1.181084 + - 0.88867 + - - -0.204372 + - 1.181077 + - -0.888675 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index c839eca09c..525b92b521 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -357,6 +357,45 @@ calculated_data: - F - F - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -166.04418962304186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.5e-05 + - 2.5e-05 + - -0.336016 + - - 0.591476 + - -1.101618 + - 0.127586 + - - -1.249775 + - 0.038581 + - 0.127712 + - - 0.658287 + - 1.063054 + - 0.127674 + - - -8.3e-05 + - 7.1e-05 + - -1.431422 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index b0b0f813e5..5955aad8a6 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -243,7 +243,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -46.15117125342305 + value: -46.15117125342304 class: ThermoData xyz_dict: coords: @@ -266,13 +266,42 @@ calculated_data: - F - C - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.37776864823619 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.095852 + - -0.120466 + - 0.0 + - - -0.119342 + - 0.402372 + - 0.0 + - - -1.144618 + - -0.165927 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.49663179409794 + value: -44.49663179409792 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index b919a622e7..15ab648e0f 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -265,6 +265,35 @@ calculated_data: - C - F - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.48991097584135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.694403 + - 0.191909 + - 0.0 + - - -0.590056 + - -0.028499 + - 0.0 + - - 1.118373 + - -0.85962 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index d6d0e7bd4b..2f101ba79d 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -220,6 +220,30 @@ calculated_data: symbols: - C - F + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.64588561358243 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.763574 + - - 0.0 + - 0.0 + - -0.509275 + isotopes: + - 12 + - 19 + symbols: + - C + - F LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 57f618653d..b000da6c58 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -220,6 +220,30 @@ calculated_data: symbols: - O - F + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.56895729800776 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.709962 + - - 0.0 + - 0.0 + - -0.631342 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 5013537c63..1c79c9c2fc 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -283,7 +283,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.378781148316904 + value: -28.378781148316897 class: ThermoData xyz_dict: coords: @@ -311,13 +311,47 @@ calculated_data: - O - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.748174104913694 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.519642 + - - 0.0 + - -0.0 + - -0.680318 + - - 0.937106 + - -0.0 + - 1.116176 + - - -0.937106 + - -0.0 + - 1.116176 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.050941072969994 + value: -26.050941072969987 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index c7c63e7eaa..5f9428a8b6 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -147,7 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -100.51069957985487 + value: -100.51069957985484 class: ThermoData xyz_dict: coords: @@ -311,6 +311,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -113.20850058553627 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.306296 + - - -1.136548 + - -0.0 + - -0.210062 + - - 1.136548 + - -0.0 + - -0.210062 + - - -0.0 + - -0.0 + - 1.460982 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index e59653d0e6..0c34904e32 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -357,13 +357,52 @@ calculated_data: - O - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -89.67072301327603 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.133689 + - -0.398031 + - 0.000181 + - - -1.131806 + - 0.264878 + - 6.0e-05 + - - 1.120598 + - 0.086131 + - 0.000398 + - - -0.09557 + - -1.497702 + - 0.000132 + - - 1.047559 + - 1.054154 + - 0.000434 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.04111431078451 + value: -90.04111431078448 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index f2f718762b..08ea872f68 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -213,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.1558951784545397 + value: -1.1558951784545395 class: ThermoData xyz_dict: coords: @@ -265,6 +265,35 @@ calculated_data: - C - O - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.110256550291274 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.574032 + - 0.246497 + - 0.0 + - - -0.621975 + - -0.044486 + - 0.0 + - - 1.27929 + - -0.872606 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 88a56bb43a..e577b4ebf7 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -249,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.67873654957699 + value: -49.67873654957698 class: ThermoData xyz_dict: coords: @@ -311,6 +311,40 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.08930914109475 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.692713 + - -0.426243 + - -0.0 + - - 1.59384 + - 0.333782 + - 0.0 + - - -1.031088 + - 0.075845 + - 0.0 + - - 0.74423 + - -1.52214 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index f504502813..63b4b822ab 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -311,6 +311,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.47059250634769 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.085005 + - -0.190753 + - 0.0 + - - -0.124599 + - 0.373825 + - -0.0 + - - -1.128243 + - -0.247867 + - 0.0 + - - -0.014412 + - 1.466601 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index f10edc7762..317b3ac34b 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -214,7 +214,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.699198157619784 + value: 7.699198157619783 class: ThermoData xyz_dict: coords: @@ -266,6 +266,35 @@ calculated_data: - C - H - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.687631359187154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.559936 + - -0.176593 + - 0.0 + - - 1.362688 + - 0.616713 + - 0.0 + - - -0.593454 + - 0.053972 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index fdebdb1782..7f9fb7d97f 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -312,6 +312,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.816035383492583 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.026931 + - -0.211599 + - -5.0e-06 + - - -1.171978 + - 0.184491 + - 6.0e-06 + - - 1.159748 + - 0.138196 + - 4.0e-06 + - - 0.039164 + - -1.373186 + - -3.8e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index 4f20bd873c..0052c13f67 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -249,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.60760400279345 + value: 53.60760400279344 class: ThermoData xyz_dict: coords: @@ -283,7 +283,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.72650890336188 + value: 51.726508903361875 class: ThermoData xyz_dict: coords: @@ -311,6 +311,40 @@ calculated_data: - N - C - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.323049087916466 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.083724 + - -0.122152 + - 0.0 + - - -0.236017 + - 0.024614 + - -0.0 + - - -1.411646 + - 0.002724 + - 0.0 + - - 1.445114 + - 0.778327 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 0d64ffc993..fad376ad25 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.02169071527885 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.097959 + - -1.2e-05 + - -0.0 + - - 0.758079 + - -2.0e-06 + - -0.0 + - - -0.127301 + - 1.177359 + - -0.0 + - - -1.403668 + - 0.737425 + - 0.0 + - - -1.403679 + - -0.737397 + - 0.0 + - - -0.127319 + - -1.17735 + - -0.0 + - - 2.666649 + - 0.924328 + - 0.0 + - - 2.666635 + - -0.92436 + - 0.0 + - - 0.22148 + - 2.200537 + - -0.0 + - - -2.297571 + - 1.347691 + - 0.0 + - - -2.297591 + - -1.34765 + - 0.0 + - - 0.221447 + - -2.200533 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index 24128094e2..6262da03e6 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -541,6 +541,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.471597377019782 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000258 + - -1.157035 + - -0.0 + - - -1.091801 + - -0.347439 + - 0.0 + - - -0.717445 + - 0.957852 + - -0.0 + - - 0.717045 + - 0.958162 + - -0.0 + - - 1.091965 + - -0.346967 + - 0.0 + - - -2.044808 + - -0.849878 + - 0.0 + - - -1.373176 + - 1.814184 + - -0.0 + - - 1.372407 + - 1.814777 + - 0.0 + - - 2.04519 + - -0.848994 + - -0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index 076d52d5a5..3b6930c1f7 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.23222611837207 + value: -57.232226118372054 class: ThermoData xyz_dict: coords: @@ -403,6 +403,50 @@ calculated_data: - O - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.90950676873168 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.721453 + - -0.175379 + - 0.0 + - - 0.658144 + - 0.386018 + - -0.0 + - - -0.658148 + - -0.386021 + - -0.0 + - - -1.721457 + - 0.175377 + - 0.0 + - - 0.53699 + - 1.489209 + - -0.0 + - - -0.536994 + - -1.489211 + - -0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index b9bcbe93e0..0a9dfa4f55 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -403,6 +403,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.031275104457556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.710512 + - 0.090282 + - 0.106432 + - - -0.710502 + - 0.090405 + - -0.106327 + - - 1.141161 + - 0.298846 + - -0.788646 + - - 1.048176 + - -0.829661 + - 0.385549 + - - -1.048184 + - -0.829244 + - -0.386391 + - - -1.141147 + - 0.298056 + - 0.788966 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 91a1aabb91..cc671407ae 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.020525703086268 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.192272 + - 0.260706 + - -0.000873 + - - 0.860993 + - 0.692964 + - -0.01585 + - - -0.178617 + - -0.18717 + - -0.001788 + - - 0.164606 + - -1.486304 + - 0.001883 + - - -1.75974 + - 0.369007 + - 0.007448 + - - 2.664184 + - 0.604193 + - 0.831406 + - - 2.682296 + - 0.610945 + - -0.81943 + - - 0.616079 + - 1.672704 + - 0.000866 + - - -0.568717 + - -2.171041 + - 0.004914 + - - 1.138025 + - -1.747693 + - -0.005916 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index 156d42f74b..2996c7e27e 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -358,6 +358,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.3046207692042 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.595432 + - -0.027085 + - 0.098831 + - - -0.739664 + - 0.156801 + - -0.0325 + - - 1.018469 + - -0.898152 + - -0.207004 + - - 1.130801 + - 0.789245 + - -0.164317 + - - -1.148682 + - -0.782204 + - 0.024768 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index 5c2862c67d..75b3f0863a 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -311,6 +311,40 @@ calculated_data: - N - N - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.78451538928421 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115668 + - -0.135088 + - -0.0 + - - -0.112091 + - 0.022083 + - 0.0 + - - -1.244151 + - 0.004033 + - -0.0 + - - 1.585633 + - 0.770715 + - -0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index efb1e436be..2cff4ce326 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -123,13 +123,37 @@ calculated_data: symbols: - Br - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.8143796051671055 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.041621 + - - 0.0 + - 0.0 + - -1.38119 + isotopes: + - 79 + - 1 + symbols: + - Br + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.54191008231892 + value: -6.5419100823189185 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index 538ecf6410..dff2e364e7 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -219,6 +219,30 @@ calculated_data: symbols: - Cl - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.081649752879617 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.07336 + - - 0.0 + - 0.0 + - -1.210313 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index 5b59fedec3..1036a2e81f 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -213,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.58587453504373 + value: 30.585874535043722 class: ThermoData xyz_dict: coords: @@ -265,6 +265,35 @@ calculated_data: - C - N - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.84610548257085 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -2.0e-06 + - -0.498499 + - - 0.0 + - 1.0e-06 + - 0.653243 + - - -0.0 + - -5.0e-06 + - -1.565087 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index fd8869ef85..23c44d32a2 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -66.41610613999192 + value: -66.4161061399919 class: ThermoData xyz_dict: coords: @@ -219,6 +219,30 @@ calculated_data: symbols: - F - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.520793325956554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.09028 + - - 0.0 + - 0.0 + - -0.829178 + isotopes: + - 19 + - 1 + symbols: + - F + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index e90d98f682..dd0dda2afb 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.174326251922256 + value: -29.174326251922253 class: ThermoData xyz_dict: coords: @@ -311,13 +311,47 @@ calculated_data: - O - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.03810879135849 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.713176 + - -0.118256 + - -0.055688 + - - 0.713176 + - 0.118256 + - -0.055688 + - - -1.015497 + - 0.632615 + - 0.473807 + - - 1.015497 + - -0.632615 + - 0.473807 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.774354898258892 + value: -28.774354898258885 class: ThermoData xyz_dict: coords: @@ -419,7 +453,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.629034380010495 + value: -30.629034380010488 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index ac14628593..511e27ff9d 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -265,6 +265,35 @@ calculated_data: - S - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.31768773145575 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.10542 + - - -0.971148 + - 0.0 + - -0.825575 + - - 0.971148 + - 0.0 + - -0.825575 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index c3f4e586f4..0a5e65cc83 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -219,13 +219,37 @@ calculated_data: symbols: - O - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.79180239410672 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.113478 + - - 0.0 + - 0.0 + - -0.864017 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.906222936660726 + value: -32.90622293666071 class: ThermoData xyz_dict: coords: @@ -297,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.30148906114387 + value: -30.30148906114386 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 8a0b82ca1d..e84765b16f 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -312,6 +312,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.78475234341397 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117111 + - -0.018279 + - 0.0 + - - -0.134003 + - 0.422317 + - -0.0 + - - -1.159277 + - -0.173191 + - 0.0 + - - 1.11107 + - -0.995578 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 84aff226e9..19451e6917 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -220,6 +220,30 @@ calculated_data: symbols: - O - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.430756401717948 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.109307 + - - 0.0 + - 0.0 + - -0.866826 + isotopes: + - 16 + - 1 + symbols: + - O + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 69ccee7249..0b286ffe66 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -357,6 +357,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.57402965864523 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.686412 + - -2.0e-05 + - -0.164282 + - - 0.723531 + - 8.0e-06 + - 0.143252 + - - -1.043599 + - -0.808623 + - 0.345293 + - - -1.043595 + - 0.808687 + - 0.345131 + - - 1.120132 + - -8.1e-05 + - -0.733948 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index 7f33b9c9f2..3e7bda22fd 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -358,6 +358,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.276955678105125 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.68048 + - -0.031154 + - 0.093458 + - - -0.668995 + - 0.127428 + - -0.038591 + - - 1.235053 + - 0.880353 + - -0.092156 + - - 1.119383 + - -0.994556 + - -0.152021 + - - -1.096264 + - -0.729396 + - 0.055972 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index 413ab1ab43..dbeea028e9 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -311,13 +311,47 @@ calculated_data: - O - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.6026034429748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.70723 + - 0.233933 + - -0.0 + - - -0.547057 + - -0.156976 + - -0.0 + - - 1.248661 + - -0.750259 + - 0.0 + - - -1.110724 + - 0.63177 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.940901025838418 + value: 25.94090102583841 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index 38e00f2444..c4a628e0a1 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -357,6 +357,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 171.3607962261588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.623264 + - -0.034663 + - 0.0 + - - -0.612364 + - 0.130826 + - -0.0 + - - 1.073637 + - -1.031722 + - -0.0 + - - 1.22501 + - 0.876842 + - -0.0 + - - -1.158901 + - -0.686979 + - -0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index 4edf79277e..71f842c35d 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -311,6 +311,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 142.5783704173078 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.10367 + - 0.106777 + - -0.0 + - - -0.112066 + - -0.011199 + - 0.0 + - - -1.238087 + - -0.013362 + - -0.0 + - - 1.683513 + - -0.693473 + - -0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index 46d8739129..72236cc31b 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -123,13 +123,37 @@ calculated_data: symbols: - Br - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.030289620110416 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.352945 + - - 0.0 + - 0.0 + - -1.480582 + isotopes: + - 79 + - 16 + symbols: + - Br + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.908542685031847 + value: -24.90854268503184 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index 1c51fc4f2e..3ffb14b148 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -149,13 +149,42 @@ calculated_data: - O - Br - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.305300680732088 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.450193 + - 0.122574 + - 0.0 + - - -0.388282 + - -0.007381 + - 0.0 + - - 1.729771 + - -0.803761 + - 0.0 + isotopes: + - 16 + - 79 + - 1 + symbols: + - O + - Br + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.703869466401333 + value: -12.70386946640133 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index c05bf38e76..b0a050c454 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -265,13 +265,42 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.171978962716466 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.099258 + - 0.123373 + - 0.0 + - - -0.602828 + - -0.011799 + - 0.0 + - - 1.382382 + - -0.802347 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.434550413402599 + value: -15.434550413402595 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 8600045ca2..100907620f 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -265,6 +265,35 @@ calculated_data: - O - F - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.492627105042992 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.69426 + - 0.121507 + - 0.0 + - - -0.720367 + - -0.016745 + - 0.0 + - - 0.932477 + - -0.819786 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 0de4cd43ee..178b87a965 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -219,6 +219,30 @@ calculated_data: symbols: - O - F + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.330284059148113 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.798332 + - - 0.0 + - 0.0 + - -0.710361 + isotopes: + - 16 + - 19 + symbols: + - O + - F LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index 38d269d50a..01941231ca 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -220,6 +220,30 @@ calculated_data: symbols: - N - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 86.82272174412965 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.133521 + - - 0.0 + - 0.0 + - -0.911212 + isotopes: + - 14 + - 1 + symbols: + - N + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index cdadb3ec4b..950682adc4 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -250,7 +250,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 67.10630978531937 + value: 67.10630978531934 class: ThermoData xyz_dict: coords: @@ -312,6 +312,40 @@ calculated_data: - N - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.78367720254458 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.635213 + - 0.121444 + - 0.0 + - - -0.58726 + - 0.098444 + - -0.0 + - - 1.41733 + - -0.652644 + - -0.0 + - - -1.116707 + - -0.781855 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index c429365952..1e2bb5e76f 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -679,13 +679,87 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.3991888121812455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.274967 + - -0.677569 + - -0.000257 + - - -1.0e-06 + - 0.124946 + - -5.0e-06 + - - -7.0e-06 + - 1.457371 + - -6.0e-05 + - - -1.274962 + - -0.67758 + - 0.000313 + - - 1.327046 + - -1.333828 + - -0.878652 + - - 1.327415 + - -1.333798 + - 0.878139 + - - 2.159691 + - -0.036074 + - -0.000454 + - - -0.923257 + - 2.028196 + - 0.000118 + - - 0.923238 + - 2.028204 + - -0.000287 + - - -2.159691 + - -0.036093 + - 0.00046 + - - -1.327405 + - -1.333881 + - -0.87803 + - - -1.327034 + - -1.33377 + - 0.878761 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.822941701674244 + value: -3.8229417016742433 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 5c62b51fff..0efd8dfe80 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -277,6 +277,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.25800698622967 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.158492 + - -0.119241 + - 0.0 + - - -0.047251 + - 0.021224 + - -0.0 + - - -1.214502 + - 0.010151 + - 0.0 + - - 1.82404 + - 0.635009 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 98f3756e1a..0dd5279723 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.4046340695235 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.655615 + - -1.400866 + - -2.5e-05 + - - -0.514364 + - 0.100234 + - -1.5e-05 + - - -1.585695 + - 0.905089 + - -3.2e-05 + - - 0.83175 + - 0.678122 + - 1.5e-05 + - - 1.982317 + - -0.000788 + - 3.4e-05 + - - -1.706643 + - -1.698164 + - -4.7e-05 + - - -0.174896 + - -1.843566 + - -0.88012 + - - -0.17493 + - -1.843575 + - 0.880084 + - - -2.597005 + - 0.512948 + - -5.4e-05 + - - -1.48212 + - 1.985552 + - -2.4e-05 + - - 0.864961 + - 1.766379 + - 2.1e-05 + - - 2.017012 + - -1.084883 + - 2.9e-05 + - - 2.938187 + - 0.510923 + - 5.6e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index adee4a2fb6..ab4835262e 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -357,6 +357,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.969916383663842 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.202979 + - - 0.0 + - 0.0 + - -0.105363 + - - -0.0 + - -0.0 + - -1.268784 + - - 0.938331 + - -0.0 + - 1.738607 + - - -0.938331 + - 0.0 + - 1.738607 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index bdcfb6367a..9b08b84195 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -449,13 +449,62 @@ calculated_data: - N - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.01462795322925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.19759 + - -0.592505 + - -1.0e-06 + - - 1.221732 + - 0.02286 + - 1.0e-06 + - - 8.0e-06 + - 0.832375 + - 2.0e-06 + - - -1.221721 + - 0.022867 + - 0.0 + - - -2.197585 + - -0.59249 + - -3.0e-06 + - - -2.0e-06 + - 1.48491 + - -0.880943 + - - 4.0e-06 + - 1.484916 + - 0.880943 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.901190115616224 + value: 57.90119011561621 class: ThermoData xyz_dict: coords: @@ -504,7 +553,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.82587191605467 + value: 53.82587191605466 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index 8601b07742..3a45817a92 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -77.44399279463447 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.340761 + - -0.0 + - 0.981087 + - - 1.186766 + - -0.0 + - 0.30842 + - - 1.212528 + - -0.0 + - -1.079818 + - - -0.0 + - 0.0 + - -1.764898 + - - -1.212528 + - 0.0 + - -1.079818 + - - -1.186766 + - 0.0 + - 0.30842 + - - -2.340761 + - 0.0 + - 0.981087 + - - -0.0 + - -0.0 + - 1.028635 + - - 2.163675 + - -0.0 + - -1.597125 + - - -0.0 + - 0.0 + - -2.849232 + - - -2.163675 + - 0.0 + - -1.597125 + - - -0.0 + - -0.0 + - 2.110739 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index 6cfd0269cc..144e76fea4 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -357,13 +357,52 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.251359008056657 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.6e-05 + - -3.0e-06 + - -1.3e-05 + - - -0.215165 + - -0.894623 + - -0.587822 + - - -0.533533 + - -0.052502 + - 0.951182 + - - 1.073708 + - 0.062518 + - 0.187899 + - - -0.325154 + - 0.884598 + - -0.551308 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.51395538742031 + value: -14.513955387420307 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 8a6fca64f1..fb1decf1e6 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -403,6 +403,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.044004509774496 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.157008 + - -0.019371 + - -4.0e-05 + - - -0.669203 + - 0.087854 + - -0.000188 + - - 1.523824 + - -0.521718 + - 0.895914 + - - 1.523939 + - -0.522262 + - -0.895641 + - - 1.519243 + - 1.010167 + - -0.000328 + - - -0.913629 + - -1.235613 + - 0.000247 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -453,7 +497,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.706383039052964 + value: -11.70638303905296 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 332a0d62da..1581e2a93a 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -311,6 +311,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.6863889600497 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.3e-05 + - -6.3e-05 + - -0.219991 + - - 0.337607 + - -0.934849 + - 0.320713 + - - -0.978337 + - 0.175071 + - 0.320807 + - - 0.640854 + - 0.75975 + - 0.320497 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index a83a532ae3..13cb633430 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -357,6 +357,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.62170774553368 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.581923 + - -0.031669 + - -0.0 + - - -0.670632 + - 0.158066 + - 0.0 + - - 1.247216 + - 0.83579 + - -0.0 + - - 1.077822 + - -1.010619 + - 0.0 + - - -1.17083 + - -0.735128 + - -0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 22d6ec3b5e..0ca3709d6f 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -403,13 +403,57 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.50107633906659 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.656246 + - -0.021246 + - -1.5e-05 + - - -0.751175 + - 0.127537 + - -6.3e-05 + - - 1.028569 + - -0.54734 + - 0.891848 + - - 1.083052 + - 0.9855 + - -0.000183 + - - 1.028597 + - -0.547649 + - -0.891684 + - - -1.140393 + - -0.751435 + - 8.4e-05 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.18521242078858 + value: -45.18521242078857 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index 6a598298b8..71a46888d6 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -357,6 +357,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.038909960386704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.502644 + - -1.7e-05 + - 1.4e-05 + - - 0.801155 + - 9.4e-05 + - -7.9e-05 + - - -1.045862 + - -0.668966 + - -0.778541 + - - -1.045963 + - 1.008667 + - -0.189959 + - - -1.045768 + - -0.33989 + - 0.96865 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index 12326eaf2b..2ae2872ab9 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -286,7 +286,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.41712216448837 + value: 7.417122164488369 class: ThermoData xyz_dict: coords: @@ -358,6 +358,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.916180490660457 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.566214 + - 9.0e-06 + - -0.014766 + - - 0.795756 + - -2.0e-05 + - -0.004544 + - - -1.007531 + - -0.908726 + - -0.457911 + - - -0.870731 + - 0.000409 + - 1.053494 + - - -1.007499 + - 0.908423 + - -0.458597 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 6674d6d126..d0c2d9c285 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.288828986943866 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.183701 + - -0.615459 + - 0.110983 + - - 1.262491 + - 0.067645 + - -0.028421 + - - 0.070887 + - 0.924505 + - -0.207209 + - - -1.069604 + - 0.423754 + - 0.433539 + - - -1.563314 + - -0.777299 + - -0.137385 + - - -0.09029 + - 1.061034 + - -1.288767 + - - 0.278071 + - 1.906692 + - 0.228123 + - - -1.827436 + - -0.636524 + - -1.19601 + - - -2.460368 + - -1.043465 + - 0.423989 + - - -0.832598 + - -1.593238 + - -0.059463 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -657,7 +721,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.665925348475149 + value: -13.665925348475145 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index eba81cb587..519c11e11a 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -201,6 +201,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.039778473811648 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.523217 + - 1.3e-05 + - -9.0e-06 + - - 0.434739 + - 2.2e-05 + - 3.8e-05 + - - -1.853575 + - 0.50862 + - -0.902504 + - - -1.853618 + - 0.527282 + - 0.891696 + - - -1.853574 + - -1.035874 + - 0.010756 + isotopes: + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - Br + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index daecc25a67..a916196a03 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -90,7 +90,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.669720575748954 + value: -56.66972057574895 class: ThermoData xyz_dict: coords: @@ -357,6 +357,45 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.643986866699954 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.620109 + - -0.0 + - 3.5e-05 + - - -0.752652 + - 1.0e-06 + - -3.0e-05 + - - 0.991062 + - 0.893424 + - -0.515626 + - - 0.99099 + - -0.000122 + - 1.03162 + - - 0.991062 + - -0.893303 + - -0.515837 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index 6570c90cc0..5c0ae25c65 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -495,13 +495,67 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.94424997107132 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.358211 + - -0.400136 + - -0.000155 + - - 0.469904 + - 0.729217 + - -0.000535 + - - -0.835105 + - 0.429109 + - 0.000157 + - - -1.304064 + - -0.6755 + - 0.001038 + - - 1.195597 + - -1.015486 + - -0.888353 + - - 2.365271 + - 0.01565 + - -0.000823 + - - 1.1963 + - -1.014336 + - 0.888966 + - - -1.412237 + - 1.366613 + - -0.000218 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -85.41988943522331 + value: -85.41988943522328 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index e81ebc3984..bc15910a34 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -449,13 +449,62 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.55928600196174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115114 + - -0.221588 + - -0.021132 + - - -0.022074 + - 0.615018 + - 0.030173 + - - -1.170715 + - -0.258612 + - 0.112622 + - - 1.967702 + - 0.465047 + - -0.028937 + - - 1.129274 + - -0.836232 + - -0.93107 + - - 1.174597 + - -0.871685 + - 0.859508 + - - -1.563618 + - -0.118283 + - -0.760826 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.292848636909724 + value: -27.292848636909717 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index 1b848ab285..48763639a2 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -495,6 +495,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.28393574383537 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.457859 + - -1.249976 + - 0.000236 + - - -0.623327 + - -0.052878 + - 3.3e-05 + - - -1.63871 + - 0.58606 + - -6.4e-05 + - - 0.531792 + - 0.759763 + - -0.000122 + - - 1.752093 + - 0.007808 + - -1.0e-05 + - - 1.831856 + - -0.614869 + - 0.893632 + - - 1.831836 + - -0.615168 + - -0.893444 + - - 2.525094 + - 0.777577 + - -0.000147 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index 38a51ed420..c68415da5e 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -308,7 +308,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.663398080838821 + value: -13.66339808083882 class: ThermoData xyz_dict: coords: @@ -449,13 +449,62 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.49460356273401 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.631393 + - -0.131214 + - -8.7e-05 + - - 0.360901 + - 0.518747 + - -0.000458 + - - -0.684557 + - -0.443163 + - 0.000389 + - - -1.734914 + - 0.077814 + - 9.6e-05 + - - 2.184263 + - 0.171605 + - -0.893796 + - - 1.492964 + - -1.216204 + - 0.000758 + - - 2.184442 + - 0.172974 + - 0.893046 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.43566921441382 + value: -13.435669214413817 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index 3cd25cc352..3eb29f9fb4 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -289,7 +289,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -55.65620964857928 + value: -55.65620964857927 class: ThermoData xyz_dict: coords: @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.80724010466796 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.985656 + - -0.729139 + - -0.13634 + - - 1.327887 + - 0.603934 + - 0.230126 + - - -0.108042 + - 0.718457 + - -0.265965 + - - -0.888866 + - -0.278984 + - 0.359566 + - - -2.228381 + - -0.27503 + - -0.065429 + - - 1.410301 + - -1.565001 + - 0.269318 + - - 2.039749 + - -0.856017 + - -1.223688 + - - 3.004672 + - -0.789719 + - 0.257566 + - - 1.32813 + - 0.735428 + - 1.318687 + - - 1.90076 + - 1.439848 + - -0.189527 + - - -0.516192 + - 1.718502 + - -0.038688 + - - -0.145046 + - 0.596703 + - -1.363715 + - - -2.747148 + - -1.073229 + - 0.471596 + - - -2.31619 + - -0.460607 + - -1.148271 + - - -2.72644 + - 0.68293 + - 0.156111 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index ac26bcda15..2ac56d6e2f 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -312,6 +312,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.656787572662736 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.0e-06 + - 7.1e-05 + - 0.0 + - - -0.950308 + - -0.515813 + - -0.0 + - - 0.028391 + - 1.081006 + - -0.0 + - - 0.921926 + - -0.564981 + - -0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index 8892c886ab..38164b3eb3 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.492569323343957 + value: 29.49256932334395 class: ThermoData xyz_dict: coords: @@ -403,6 +403,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.348654757948765 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.577883 + - -0.016757 + - -1.4e-05 + - - -0.821502 + - 0.160216 + - -4.7e-05 + - - 1.094313 + - -0.551528 + - -0.882748 + - - 1.09102 + - 0.974737 + - -0.000138 + - - 1.0943 + - -0.551301 + - 0.882865 + - - -1.215186 + - -0.794586 + - 7.0e-05 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index 0893376bab..52529e71c9 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -322,7 +322,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.04365072118472 + value: 43.043650721184704 class: ThermoData xyz_dict: coords: @@ -404,13 +404,57 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.9113745428553 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.623629 + - -0.01354 + - 7.2e-05 + - - -0.807711 + - 0.159502 + - 0.000785 + - - 0.96451 + - -0.583967 + - -0.880659 + - - 1.128886 + - 0.956839 + - 0.001648 + - - 0.964998 + - -0.587072 + - 0.878595 + - - -1.210458 + - -0.78698 + - -0.000811 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.445307205337016 + value: 45.445307205337 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 8d9cb108ce..38764493fa 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -449,6 +449,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.4215009986348688 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.702075 + - 4.0e-06 + - 0.016526 + - - 0.754621 + - 1.2e-05 + - -0.13596 + - - -1.117169 + - 0.881136 + - -0.483547 + - - -1.072368 + - -4.4e-05 + - 1.055101 + - - -1.117167 + - -0.881084 + - -0.483627 + - - 1.14744 + - 0.809592 + - 0.334721 + - - 1.147442 + - -0.809611 + - 0.334648 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index 9217ed078b..58f81885e3 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -955,6 +955,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.321338016144935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.230637 + - 6.0e-06 + - 0.052818 + - - -0.760982 + - 1.0e-06 + - -0.361013 + - - 0.055226 + - -1.197461 + - 0.158004 + - - 1.531117 + - -0.779935 + - -0.029102 + - - 1.531135 + - 0.779927 + - -0.028994 + - - 0.055224 + - 1.197472 + - 0.157994 + - - -2.754341 + - 0.883954 + - -0.32708 + - - -2.328103 + - 1.0e-05 + - 1.145172 + - - -2.754346 + - -0.883941 + - -0.327075 + - - -0.704764 + - -8.0e-06 + - -1.460013 + - - -0.166922 + - -1.342628 + - 1.223715 + - - -0.190568 + - -2.13562 + - -0.349278 + - - 2.173509 + - -1.194579 + - 0.752729 + - - 1.91692 + - -1.158735 + - -0.980914 + - - 1.917089 + - 1.158859 + - -0.98069 + - - 2.173424 + - 1.194437 + - 0.752993 + - - -0.166989 + - 1.342696 + - 1.223682 + - - -0.190528 + - 2.135609 + - -0.349348 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index 3a69f6b44a..d6780c6819 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -357,6 +357,45 @@ calculated_data: - F - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -106.79655042832321 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.493723 + - - -1.099786 + - 0.0 + - -0.291216 + - - 1.099786 + - 0.0 + - -0.291216 + - - 0.0 + - -0.909094 + - 1.108666 + - - 0.0 + - 0.909094 + - 1.108666 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index fd83c1ccaf..541e6679a5 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -266,6 +266,35 @@ calculated_data: - C - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 94.50109466665961 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.115521 + - - -0.994449 + - 0.0 + - -0.308246 + - - 0.994449 + - 0.0 + - -0.308246 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index e19ba795de..71a50a0249 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -284,7 +284,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.06460589885925 + value: 55.064605898859234 class: ThermoData xyz_dict: coords: @@ -312,6 +312,40 @@ calculated_data: - N - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.46238406759431 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.497414 + - - -0.0 + - -0.0 + - -0.746391 + - - 0.934326 + - -0.0 + - 1.077506 + - - -0.934326 + - -0.0 + - 1.077506 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index f044080c36..88adbf3c0d 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -220,13 +220,37 @@ calculated_data: symbols: - C - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 141.78213314201685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.165296 + - - 0.0 + - 0.0 + - -0.96533 + isotopes: + - 12 + - 1 + symbols: + - C + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 141.55362610653796 + value: 141.5536261065379 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index 1504099ce0..d4e15b2128 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -311,6 +311,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 263.681050279899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9e-05 + - 0.000105 + - -0.0 + - - 0.076774 + - 1.09267 + - 0.0 + - - -0.984547 + - -0.479707 + - 0.0 + - - 0.907831 + - -0.612648 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index ac801d6e90..cf7fdfd1b8 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -403,6 +403,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.101478607509353 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.027775 + - -0.205102 + - -2.0e-06 + - - -0.062064 + - 0.622808 + - -5.0e-06 + - - -1.222865 + - -0.292756 + - 8.0e-06 + - - 1.054313 + - -0.878755 + - -0.887027 + - - 1.95915 + - 0.406468 + - -1.2e-05 + - - 1.05432 + - -0.878738 + - 0.887036 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index ba6bf4a639..4574ec7ece 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -190,7 +190,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.679419016278945 + value: 5.679419016278944 class: ThermoData xyz_dict: coords: @@ -404,13 +404,57 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.448864269268672 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086736 + - -0.181374 + - -3.4e-05 + - - -0.162048 + - 0.546179 + - -0.000166 + - - -1.185115 + - -0.278235 + - 0.000207 + - - 1.141778 + - -0.801404 + - 0.897325 + - - 1.141645 + - -0.801959 + - -0.897017 + - - 1.871432 + - 0.577229 + - -0.000328 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.2826805692137295 + value: 4.282680569213729 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 8d0d9398db..6aa4e71cae 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.3278117864337515 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.775799 + - -0.299273 + - 0.178675 + - - -0.511405 + - 0.168299 + - -0.501663 + - - 1.099884 + - -0.534902 + - 0.049009 + - - 0.385033 + - 1.149323 + - 0.152835 + - - -1.633776 + - -0.369101 + - 1.260394 + - - -2.593423 + - 0.404663 + - -0.0215 + - - -2.081497 + - -1.282721 + - -0.189199 + - - -0.575463 + - 0.240307 + - -1.584622 + - - 0.878825 + - 1.898889 + - -0.457318 + - - 0.132041 + - 1.47575 + - 1.157387 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index 211be32afd..274c83a14e 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -311,13 +311,47 @@ calculated_data: - N - O - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -74.42712736635995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.096383 + - 0.61774 + - -0.0 + - - -0.0 + - 1.0e-06 + - 0.0 + - - -1.083168 + - 0.640632 + - -0.0 + - - -0.013216 + - -1.258366 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -73.34834169317722 + value: -73.34834169317719 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index fe1941ab45..c5b3b8ba83 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -357,6 +357,45 @@ calculated_data: - O - O - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.28599305913001 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.11764 + - 0.571977 + - 0.0 + - - -0.148191 + - -0.038418 + - -0.0 + - - -0.144365 + - -1.249174 + - 0.0 + - - -1.060647 + - 0.735378 + - 0.0 + - - 1.718602 + - -0.192147 + - -0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index 396a5edd46..dbd81c4ff8 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -220,13 +220,37 @@ calculated_data: symbols: - N - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.130264686262798 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.613666 + - - 0.0 + - 0.0 + - -0.537562 + isotopes: + - 14 + - 16 + symbols: + - N + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.118330821258894 + value: 22.118330821258887 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index ec2d559625..0cd9f5d09c 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -220,6 +220,30 @@ calculated_data: symbols: - C - N + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 105.20488307504058 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.629296 + - - 0.0 + - 0.0 + - -0.540156 + isotopes: + - 12 + - 14 + symbols: + - C + - N LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 7addf48f89..93c20a082b 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -265,6 +265,35 @@ calculated_data: - N - O - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.99685426726783 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - 0.465487 + - - -1.071078 + - -0.0 + - -0.204143 + - - 1.071078 + - -0.0 + - -0.204143 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 51f8392362..03eb4d0723 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -771,13 +771,97 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.803752101790037 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.286664 + - -1.085 + - 2.2e-05 + - - 1.719526 + - -1.0e-06 + - 0.0 + - - 2.286665 + - 1.084997 + - -2.1e-05 + - - 0.245056 + - -1.0e-06 + - -0.0 + - - -0.425421 + - -1.217901 + - 2.6e-05 + - - -1.815912 + - -1.209846 + - 2.6e-05 + - - -2.509307 + - 1.0e-06 + - -0.0 + - - -1.815911 + - 1.209847 + - -2.6e-05 + - - -0.42542 + - 1.217901 + - -2.6e-05 + - - 0.144943 + - -2.136624 + - 4.5e-05 + - - -2.357716 + - -2.149001 + - 4.6e-05 + - - -3.594084 + - 1.0e-06 + - -0.0 + - - -2.357714 + - 2.149002 + - -4.6e-05 + - - 0.144945 + - 2.136623 + - -4.5e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.014784211399333 + value: 6.0147842113993315 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index 40953aeed5..cbb8818f64 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -266,6 +266,35 @@ calculated_data: - N - O - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.917319339334002 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.322777 + - - -1.101927 + - 0.0 + - -0.14135 + - - 1.101927 + - 0.0 + - -0.14135 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index f30503f746..92807b7004 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -449,6 +449,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.678453644224202 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.319814 + - 0.00865 + - 0.008085 + - - 0.179734 + - 0.007539 + - -0.003402 + - - 0.742018 + - 1.041412 + - -0.325285 + - - 0.724071 + - -1.037796 + - 0.313249 + - - -1.648831 + - -0.768157 + - -0.682309 + - - -1.635415 + - -0.245861 + - 1.019985 + - - -1.664037 + - 0.994929 + - -0.291822 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index dcbb1e1479..614066f5c8 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -265,6 +265,35 @@ calculated_data: - O - N - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 227.967131827324 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.120931 + - - -0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.120931 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index 3adc4be06b..c944bb0d11 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -284,7 +284,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.931437275263493 + value: 13.93143727526349 class: ThermoData xyz_dict: coords: @@ -312,6 +312,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.245715356223386 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.614589 + - -1.067811 + - 0.0 + - - -0.002042 + - 2.1e-05 + - -0.0 + - - 0.6144 + - 1.067928 + - 0.0 + - - -1.235101 + - -0.000152 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index f8f1079584..9fe8a061c9 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -265,13 +265,42 @@ calculated_data: - Cl - N - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.01513055090839 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.087757 + - -0.061579 + - 0.0 + - - -0.812541 + - 0.526008 + - 0.0 + - - -1.557843 + - -0.329345 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.914409009479503 + value: 13.914409009479499 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index 39661edc51..678020dd75 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -265,6 +265,35 @@ calculated_data: - N - O - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.88620571120573 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.557071 + - 0.160658 + - 0.0 + - - -0.627213 + - -0.038373 + - 0.0 + - - 1.063715 + - -0.781107 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index c1800f1b1d..94b6cd5296 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -311,6 +311,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.79112726109704 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.164033 + - -0.522424 + - 0.0 + - - -1.056482 + - 0.256093 + - -0.0 + - - 1.084376 + - 0.070909 + - -0.0 + - - 0.913139 + - 1.036187 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index 7a5e72085e..89c6de6bc8 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -312,6 +312,40 @@ calculated_data: - O - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.04942584807567 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.535845 + - -0.075974 + - -0.000238 + - - 0.736216 + - 0.020276 + - 0.000165 + - - -1.042756 + - 0.085425 + - -0.868847 + - - -1.043005 + - 0.081643 + - 0.868919 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index 7351e6c558..bbbbefdf99 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -311,6 +311,40 @@ calculated_data: - N - O - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.954649349222209 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.293982 + - -3.0e-06 + - 0.0 + - - -0.607876 + - 1.0e-06 + - -0.0 + - - -1.080993 + - 1.089442 + - 0.0 + - - -1.080997 + - -1.089439 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 28d9915b07..9c5665e79e 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -393,7 +393,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.11805817739527 + value: -36.118058177395255 class: ThermoData xyz_dict: coords: @@ -495,6 +495,60 @@ calculated_data: - S - S - S + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.38319961022775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.241591 + - -0.828725 + - 0.495003 + - - 2.171058 + - 0.999069 + - -0.495003 + - - 0.828725 + - 2.241591 + - 0.495002 + - - -0.999069 + - 2.171058 + - -0.495002 + - - -2.241591 + - 0.828725 + - 0.495003 + - - -2.171058 + - -0.999069 + - -0.495003 + - - -0.828725 + - -2.241591 + - 0.495002 + - - 0.999069 + - -2.171058 + - -0.495002 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index a74db19732..433b7cc91e 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -73.61603608717726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.342613 + - 0.0 + - 1.704928 + - - 0.696863 + - 0.0 + - 0.53856 + - - 1.397268 + - 0.0 + - -0.656768 + - - 0.695973 + - -0.0 + - -1.861895 + - - -0.695973 + - -0.0 + - -1.861895 + - - -1.397268 + - -0.0 + - -0.656768 + - - -0.696863 + - -0.0 + - 0.53856 + - - -1.342613 + - 0.0 + - 1.704928 + - - 2.48052 + - 0.0 + - -0.62471 + - - 1.242624 + - -0.0 + - -2.797875 + - - -1.242624 + - -0.0 + - -2.797875 + - - -2.48052 + - -0.0 + - -0.62471 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index 8a39035b7c..0f7c52d09b 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.435481462067006 + value: -15.435481462067003 class: ThermoData xyz_dict: coords: @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.2191181209142 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000487 + - -1.06871 + - -0.003152 + - - -1.036847 + - -0.066223 + - -0.001374 + - - -0.000556 + - 1.077305 + - 0.000674 + - - 1.036846 + - -0.065215 + - -0.00136 + - - -1.672752 + - -0.133184 + - -0.893104 + - - -1.67277 + - -0.136365 + - 0.890098 + - - -0.00087 + - 1.708286 + - 0.890689 + - - -0.000859 + - 1.711465 + - -0.887078 + - - 1.672825 + - -0.134737 + - 0.890121 + - - 1.672828 + - -0.131557 + - -0.893081 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index cec14d48aa..80c55dab23 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -449,13 +449,62 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.19368790046726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.733527 + - -0.369774 + - -3.4e-05 + - - 5.0e-06 + - 0.852388 + - 2.0e-06 + - - -0.733575 + - -0.36974 + - 1.4e-05 + - - 1.272204 + - -0.593776 + - 0.919556 + - - 1.272144 + - -0.593758 + - -0.919664 + - - -1.272202 + - -0.593717 + - 0.91964 + - - -1.272263 + - -0.593698 + - -0.91958 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.513851701366574 + value: -12.51385170136657 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index a0fd87c2bc..5364c8c10e 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -250,7 +250,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.43783828711997 + value: 37.437838287119966 class: ThermoData xyz_dict: coords: @@ -278,6 +278,40 @@ calculated_data: - C - O - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.849681982514426 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.257677 + - -0.13418 + - 0.0 + - - -0.021197 + - 0.04065 + - -0.0 + - - -1.194835 + - 0.005649 + - 0.0 + - - 2.117616 + - 0.507794 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index 88f4547201..cf7746ba16 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -265,6 +265,35 @@ calculated_data: - C - O - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 197.42911689451267 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 8.0e-06 + - 0.0 + - 0.51586 + - - -5.0e-06 + - 0.0 + - -0.590883 + - - 2.0e-05 + - -0.0 + - 1.612603 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 017715cd78..0718334106 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -311,6 +311,40 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 147.52421515745715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -7.0e-06 + - -7.7e-05 + - -0.071334 + - - -0.035591 + - -0.942233 + - 0.199953 + - - 0.833681 + - 0.440138 + - 0.200136 + - - -0.798123 + - 0.501762 + - 0.200124 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index 2cfa3b01a5..da4e41e673 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -265,6 +265,35 @@ calculated_data: - F - O - F + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.593236594674151 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.098551 + - 0.0 + - 0.264919 + - - -0.0 + - 0.0 + - -0.595911 + - - -1.098551 + - 0.0 + - 0.264919 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index 388599c66e..347d62ba9e 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -265,6 +265,35 @@ calculated_data: - O - O - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.09852933808894 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.075716 + - 0.0 + - 0.215673 + - - -0.0 + - -0.0 + - -0.431347 + - - -1.075716 + - 0.0 + - 0.215673 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index 2d3cd7b805..85efe7f4da 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -249,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.901333260443574 + value: 3.901333260443573 class: ThermoData xyz_dict: coords: @@ -283,7 +283,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.1127779370743878 + value: -0.11277793707438778 class: ThermoData xyz_dict: coords: @@ -311,6 +311,40 @@ calculated_data: - O - Cl - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.0276869630125787 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.51571 + - -0.301412 + - -0.121338 + - - 0.499598 + - 0.651499 + - 0.020263 + - - -1.067154 + - -0.130752 + - 0.001791 + - - 1.673513 + - -0.577904 + - 0.797597 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index d9c9f87b72..4d8154f049 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -357,6 +357,45 @@ calculated_data: - N - O - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.0407615599430236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.289007 + - -0.473209 + - -1.0e-06 + - - 0.537142 + - 0.731252 + - 0.0 + - - -0.828067 + - 0.542317 + - 0.0 + - - -1.166118 + - -0.597896 + - -1.0e-06 + - - 0.564513 + - -1.14081 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index c42eb68c8c..c830efc091 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -633,6 +633,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.6487420835329 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.168192 + - -0.753525 + - -0.0 + - - 1.196035 + - 0.646505 + - 0.0 + - - 9.4e-05 + - 1.366759 + - -0.0 + - - -1.195947 + - 0.646671 + - 0.0 + - - -1.168298 + - -0.753362 + - -0.0 + - - -0.000109 + - -1.564988 + - 0.0 + - - 2.153281 + - -1.243171 + - 0.0 + - - 2.147607 + - 1.187259 + - -0.0 + - - 0.00017 + - 2.456104 + - 0.0 + - - -2.147443 + - 1.187557 + - -0.0 + - - -2.153455 + - -1.242872 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -846,7 +915,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.823656757483306 + value: 58.8236567574833 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 7f9b8fc2f3..98075ee6c3 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.221753725649602 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.852348 + - 0.029203 + - -0.0 + - - 1.126788 + - 1.217165 + - 0.0 + - - -0.265726 + - 1.195559 + - 1.0e-06 + - - -0.941051 + - -0.026145 + - 2.0e-06 + - - -0.220218 + - -1.22194 + - 1.0e-06 + - - 1.169221 + - -1.186777 + - 0.0 + - - -2.302124 + - -0.112262 + - 3.0e-06 + - - 2.936204 + - 0.049204 + - -1.0e-06 + - - 1.642947 + - 2.171709 + - -0.0 + - - -0.829295 + - 2.125228 + - 2.0e-06 + - - -0.763911 + - -2.159668 + - 2.0e-06 + - - 1.72309 + - -2.120026 + - -0.0 + - - -2.672511 + - 0.776377 + - 3.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 6de8cb724e..c714ce72bf 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -680,6 +680,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.71067821028105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.780051 + - 4.0e-06 + - 0.0 + - - 1.083768 + - 1.223048 + - -0.0 + - - -0.290773 + - 1.237189 + - 0.0 + - - -1.050797 + - -3.0e-06 + - -0.0 + - - -0.290766 + - -1.237192 + - 0.0 + - - 1.083775 + - -1.223043 + - -0.0 + - - -2.301216 + - -7.0e-06 + - 0.0 + - - 2.864872 + - 7.0e-06 + - -0.0 + - - 1.641441 + - 2.154052 + - 0.0 + - - -0.858997 + - 2.160859 + - -0.0 + - - -0.858985 + - -2.160864 + - -0.0 + - - 1.641453 + - -2.154044 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 50d872d242..d5baff98ec 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -634,13 +634,82 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 76.21036849803411 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.22427 + - -0.77152 + - -0.0 + - - 1.211774 + - 0.630361 + - 0.0 + - - 4.0e-06 + - 1.320075 + - -0.0 + - - -1.211769 + - 0.630369 + - 0.0 + - - -1.224274 + - -0.771512 + - -0.0 + - - -4.0e-06 + - -1.396019 + - 0.0 + - - 2.159075 + - -1.32182 + - 0.0 + - - 2.150461 + - 1.176361 + - -0.0 + - - 8.0e-06 + - 2.404913 + - 0.0 + - - -2.150454 + - 1.176374 + - -0.0 + - - -2.159082 + - -1.321806 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 72.29262562758521 + value: 72.29262562758518 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 3beefdb33e..5b14efa757 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -681,7 +681,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.879779092977376 + value: 10.879779092977373 class: ThermoData xyz_dict: coords: @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.026430160195513 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.259642 + - 0.260456 + - -0.000858 + - - 1.359029 + - 1.326324 + - -0.001044 + - - -0.00902 + - 1.090678 + - -0.000504 + - - -0.515203 + - -0.219178 + - 0.000238 + - - 0.404092 + - -1.278002 + - 0.000419 + - - 1.77557 + - -1.04429 + - -0.000122 + - - -1.951486 + - -0.527191 + - 0.000825 + - - -2.972904 + - 0.331921 + - 0.000713 + - - 3.328065 + - 0.448359 + - -0.001281 + - - 1.727583 + - 2.347083 + - -0.001613 + - - -0.69258 + - 1.932723 + - -0.000656 + - - 0.031429 + - -2.298234 + - 0.000991 + - - 2.465096 + - -1.882171 + - 3.2e-05 + - - -2.179653 + - -1.592032 + - 0.001414 + - - -3.997938 + - -0.020649 + - 0.001198 + - - -2.837928 + - 1.408363 + - 0.000141 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 8950a70e9c..3c6c1b905e 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -633,6 +633,75 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 267.61146103691135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.270795 + - -0.822037 + - 0.0 + - - 1.212382 + - 0.611606 + - -0.0 + - - 0.000124 + - 1.294587 + - 0.0 + - - -1.212262 + - 0.611833 + - -0.0 + - - -1.270944 + - -0.821798 + - 0.0 + - - -0.000108 + - -1.184127 + - -0.0 + - - 2.184673 + - -1.399123 + - 0.0 + - - 2.173233 + - 1.118691 + - 0.0 + - - 0.000226 + - 2.378146 + - -0.0 + - - -2.173018 + - 1.119099 + - 0.0 + - - -2.18493 + - -1.398712 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 73530fa8ea..5fd829b663 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -311,6 +311,40 @@ calculated_data: - O - Cl - Cl + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.673135915236486 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0 + - 0.501673 + - - -0.0 + - 0.0 + - 1.67659 + - - -1.456295 + - 0.0 + - -0.488 + - - 1.456295 + - 0.0 + - -0.488 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 90bd7ae33c..9d55c4b5d0 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -909,6 +909,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.641334424329157 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.377888 + - -0.060679 + - 0.31505 + - - 0.805891 + - 1.179412 + - -0.20746 + - - -0.658758 + - 1.293836 + - 0.227715 + - - -1.455575 + - 0.064084 + - -0.231942 + - - -0.769956 + - -1.230942 + - 0.227709 + - - 0.699052 + - -1.245666 + - -0.207466 + - - 2.366559 + - -0.104234 + - 0.094998 + - - 0.853029 + - 1.234038 + - -1.313953 + - - 1.387209 + - 2.022527 + - 0.181413 + - - -1.096898 + - 2.212547 + - -0.178023 + - - -0.694178 + - 1.367864 + - 1.321417 + - - -2.484531 + - 0.109398 + - 0.141727 + - - -1.520527 + - 0.066968 + - -1.329208 + - - -1.287121 + - -2.107586 + - -0.17807 + - - -0.81179 + - -1.301637 + - 1.321408 + - - 1.204056 + - -2.136616 + - 0.181343 + - - 0.741125 + - -1.304164 + - -1.31396 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -1014,7 +1113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.554192313562561 + value: -15.554192313562558 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 572f860791..e3578553b0 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -357,13 +357,52 @@ calculated_data: - C - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 130.45154741454948 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115853 + - -3.0e-06 + - -4.0e-06 + - - -0.205645 + - 0.0 + - -1.0e-06 + - - -1.491699 + - 3.0e-06 + - 2.0e-06 + - - 1.693086 + - 0.924388 + - -6.0e-06 + - - 1.693082 + - -0.924396 + - -6.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 128.01814527668654 + value: 128.01814527668648 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index 74ceca3898..59a0943840 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.19049513292392 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.96997 + - -0.037595 + - 0.08308 + - - 0.675063 + - 0.751596 + - -0.096606 + - - -0.564065 + - -0.142603 + - -0.044812 + - - -1.744145 + - 0.528986 + - 0.124197 + - - -0.516559 + - -1.352724 + - -0.144114 + - - 2.027543 + - -0.845731 + - -0.648885 + - - 2.016288 + - -0.493595 + - 1.075795 + - - 2.840443 + - 0.613336 + - -0.037838 + - - 0.670878 + - 1.262259 + - -1.06939 + - - 0.584303 + - 1.541934 + - 0.658649 + - - -2.600514 + - 0.004401 + - 0.051433 + - - -1.793874 + - 1.532318 + - 0.097223 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index c947346180..234ca923a1 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -570,7 +570,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.99127536539747 + value: -25.991275365397463 class: ThermoData xyz_dict: coords: @@ -633,13 +633,82 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.047098953932647 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.276281 + - -0.260685 + - -6.8e-05 + - - 0.0 + - 0.585314 + - -2.7e-05 + - - -1.27628 + - -0.260685 + - 8.5e-05 + - - 1.321185 + - -0.907893 + - -0.883362 + - - 1.321278 + - -0.907838 + - 0.883261 + - - 2.174368 + - 0.365224 + - -0.000135 + - - 5.3e-05 + - 1.245781 + - 0.876222 + - - -5.3e-05 + - 1.245706 + - -0.876333 + - - -2.174367 + - 0.365224 + - 0.000102 + - - -1.321279 + - -0.90791 + - -0.883192 + - - -1.321183 + - -0.907821 + - 0.883432 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.29202838390969 + value: -22.292028383909685 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 5e0a7441a2..40ff08ab69 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -541,6 +541,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.064710145294648 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.231918 + - -0.160744 + - -7.0e-06 + - - -0.136605 + - 0.452902 + - -2.1e-05 + - - -1.281642 + - -0.222227 + - 1.8e-05 + - - 1.182401 + - -1.253501 + - 4.0e-05 + - - 1.807929 + - 0.15522 + - 0.878721 + - - 1.807915 + - 0.155147 + - -0.87877 + - - -0.166012 + - 1.542118 + - -6.8e-05 + - - -2.243384 + - 0.279685 + - 5.0e-06 + - - -1.302765 + - -1.308796 + - 6.5e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index ce7e02d8b2..03377a5791 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -587,13 +587,77 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.426554293560116 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.436599 + - -0.504867 + - -5.0e-06 + - - 0.540669 + - 0.730461 + - -0.000232 + - - -0.937801 + - 0.419575 + - 0.000316 + - - -1.406914 + - -0.689927 + - 0.000901 + - - 1.245244 + - -1.123881 + - 0.880307 + - - 1.244761 + - -1.124555 + - -0.879738 + - - 2.492069 + - -0.22025 + - -0.000404 + - - 0.733169 + - 1.375333 + - -0.870701 + - - 0.733669 + - 1.376015 + - 0.86962 + - - -1.597557 + - 1.318472 + - 0.00014 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.369661620361825 + value: -44.36966162036181 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 500dde4402..3a7957da8a 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -588,6 +588,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.167808101399377 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.228035 + - -0.240019 + - -0.038524 + - - -0.083936 + - 0.551927 + - 0.03707 + - - -1.301981 + - -0.303267 + - -0.028048 + - - 1.290251 + - -0.971262 + - 0.774802 + - - 2.096827 + - 0.420765 + - 0.039203 + - - 1.301731 + - -0.788026 + - -0.983167 + - - -0.086219 + - 1.141923 + - 0.972289 + - - -0.113014 + - 1.30361 + - -0.764082 + - - -2.266942 + - 0.116625 + - -0.288359 + - - -1.27939 + - -1.32638 + - 0.332519 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index 4cac5d593f..0657913ba4 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -529,7 +529,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.682755222616223 + value: -26.682755222616215 class: ThermoData xyz_dict: coords: @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.649802447979233 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.507774 + - 0.098841 + - 0.147721 + - - -0.148739 + - -0.044037 + - -0.486142 + - - 1.04594 + - 0.613242 + - 0.05812 + - - 0.828621 + - -0.785973 + - 0.247897 + - - -1.414259 + - 0.334111 + - 1.211498 + - - -2.079373 + - -0.830153 + - 0.051495 + - - -2.078664 + - 0.896907 + - -0.339284 + - - -0.151701 + - -0.266166 + - -1.555007 + - - 0.956903 + - 1.225298 + - 0.955324 + - - 1.874009 + - 0.87511 + - -0.599498 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -657,7 +721,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.696538123354134 + value: -25.696538123354127 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 0387d5f860..bb71ff9f47 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -210,7 +210,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.62174413405965 + value: 51.62174413405963 class: ThermoData xyz_dict: coords: @@ -449,6 +449,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.21158028979304 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.233446 + - -0.000111 + - 0.000117 + - - -0.221518 + - -5.2e-05 + - 4.2e-05 + - - -1.422976 + - -7.0e-06 + - -2.5e-05 + - - 1.629384 + - -0.100012 + - 1.016415 + - - 1.629496 + - 0.929939 + - -0.421501 + - - 1.629435 + - -0.830309 + - -0.594504 + - - -2.484442 + - 3.3e-05 + - -8.5e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index 0a2820da09..46807a95d8 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -633,13 +633,82 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.304972486172332 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.139679 + - 0.721044 + - -0.0 + - - 0.000245 + - 1.418292 + - 0.0 + - - -1.139439 + - 0.721453 + - -0.0 + - - -1.195715 + - -0.67025 + - 0.0 + - - -0.000257 + - -1.381678 + - -0.0 + - - 1.195457 + - -0.670678 + - -0.0 + - - 2.057026 + - 1.305593 + - 0.0 + - - -2.056577 + - 1.30633 + - 0.0 + - - -2.153852 + - -1.178177 + - -0.0 + - - -0.000451 + - -2.466823 + - 0.0 + - - 2.153412 + - -1.178949 + - -0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.238962740401263 + value: 27.23896274040126 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 69e7717589..a2b91f86c9 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -687,6 +687,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.2921584259970313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.00193 + - -1.172335 + - -0.348687 + - - -1.160927 + - -0.451233 + - 0.171252 + - - -0.779801 + - 1.025946 + - -0.057776 + - - 0.776558 + - 1.028464 + - -0.057734 + - - 1.162457 + - -0.447485 + - 0.171251 + - - 0.003503 + - -2.14665 + - -0.06698 + - - -2.071885 + - -0.746835 + - -0.35879 + - - -1.329706 + - -0.629007 + - 1.249688 + - - -1.16256 + - 1.374581 + - -1.020138 + - - -1.201339 + - 1.673549 + - 0.714836 + - - 1.195953 + - 1.67739 + - 0.714934 + - - 1.158242 + - 1.378389 + - -1.020056 + - - 1.331825 + - -0.62474 + - 1.249681 + - - 2.074359 + - -0.740129 + - -0.358809 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index 87c6706086..d68f22c9ef 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.88795859447513 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.293995 + - -0.599396 + - 0.621408 + - - -1.615004 + - 0.181154 + - -0.50079 + - - -0.091165 + - 1.048019 + - 0.025038 + - - 1.086749 + - -0.30335 + - -0.112287 + - - 2.486771 + - 0.07674 + - 0.325214 + - - 0.782921 + - -1.401723 + - -0.504378 + - - -3.207892 + - -1.073444 + - 0.246137 + - - -2.565534 + - 0.053531 + - 1.455537 + - - -1.63316 + - -1.385063 + - 0.994547 + - - -1.318006 + - -0.480946 + - -1.316604 + - - -2.264031 + - 0.963115 + - -0.902741 + - - 2.622438 + - 1.157492 + - 0.398053 + - - 3.206412 + - -0.346541 + - -0.379908 + - - 2.677105 + - -0.367921 + - 1.307791 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index 2d0cb51080..b7daeb42d5 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -909,6 +909,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.47022215263983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.611866 + - -1.295596 + - 0.752934 + - - 1.321301 + - -0.166748 + - -0.236474 + - - 2.525899 + - 0.748052 + - -0.465811 + - - -0.102635 + - 0.866758 + - 0.322298 + - - -1.472922 + - -0.179184 + - -0.179689 + - - -1.327141 + - -1.231685 + - -0.749955 + - - -2.827002 + - 0.388948 + - 0.196983 + - - 0.740975 + - -1.94333 + - 0.870028 + - - 2.443215 + - -1.90732 + - 0.382871 + - - 1.891978 + - -0.899418 + - 1.734127 + - - 0.984257 + - -0.596168 + - -1.183263 + - - 2.841926 + - 1.234414 + - 0.463161 + - - 3.370459 + - 0.155233 + - -0.833188 + - - 2.307731 + - 1.526558 + - -1.201544 + - - -3.217715 + - -0.178545 + - 1.048273 + - - -2.775804 + - 1.443847 + - 0.473005 + - - -3.514606 + - 0.252015 + - -0.641376 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -1014,7 +1113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -58.44047259423917 + value: -58.44047259423916 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index b84ff0317d..8bce463258 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -609,7 +609,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -206.4044828733172 + value: -206.40448287331714 class: ThermoData xyz_dict: coords: @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -195.61480489152444 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.690281 + - -0.197865 + - 0.474796 + - - -1.535393 + - -0.08052 + - -0.214709 + - - -1.242351 + - -0.803774 + - -1.132685 + - - -0.699222 + - 1.072536 + - 0.299049 + - - 0.698577 + - 1.07025 + - -0.307926 + - - 1.535025 + - -0.078413 + - 0.215134 + - - 1.242073 + - -0.794412 + - 1.138808 + - - 2.690041 + - -0.200912 + - -0.473261 + - - -3.166196 + - -0.945732 + - 0.083354 + - - -1.226441 + - 2.001871 + - 0.055838 + - - -0.656758 + - 1.007788 + - 1.38919 + - - 1.225574 + - 2.001653 + - -0.072266 + - - 0.65611 + - 0.996655 + - -1.397507 + - - 3.16612 + - -0.945498 + - -0.075808 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index aa9ad1f381..8ce52d3e52 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -587,13 +587,77 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.3643828575361 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.973321 + - -0.203542 + - 9.0e-05 + - - 1.878445 + - 0.164302 + - 8.8e-05 + - - 0.485776 + - 0.603609 + - 8.3e-05 + - - -0.485774 + - -0.603605 + - 8.3e-05 + - - -1.878442 + - -0.164297 + - 8.8e-05 + - - -2.973319 + - 0.203547 + - 9.0e-05 + - - 0.305905 + - 1.228854 + - -0.879878 + - - 0.305899 + - 1.228858 + - 0.880039 + - - -0.305897 + - -1.228854 + - 0.880039 + - - -0.305903 + - -1.228849 + - -0.879878 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.88214285226266 + value: 46.88214285226265 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 9256bda720..6604b37ca4 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -202,7 +202,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.32936235793672 + value: 28.329362357936713 class: ThermoData xyz_dict: coords: @@ -220,6 +220,30 @@ calculated_data: symbols: - S - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.45291789712524 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.082848 + - - 0.0 + - 0.0 + - -1.267219 + isotopes: + - 32 + - 1 + symbols: + - S + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index a10213378b..361d6c28d1 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -449,6 +449,55 @@ calculated_data: - F - F - F + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -295.92254029341956 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - 0.0 + - -0.0 + - - -0.549214 + - -1.236468 + - 0.807584 + - - -1.447707 + - 0.621045 + - -0.033676 + - - 0.29188 + - 0.753756 + - 1.352543 + - - 1.447707 + - -0.621045 + - 0.033676 + - - -0.29188 + - -0.753756 + - -1.352543 + - - 0.549214 + - 1.236468 + - -0.807584 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index ec3d213ecd..5b2bcb6dd5 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -184,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.458996544133115 + value: -60.4589965441331 class: ThermoData xyz_dict: coords: @@ -265,6 +265,35 @@ calculated_data: - O - S - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -75.17393502032715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.244372 + - 0.0 + - 0.363842 + - - 0.0 + - 0.0 + - -0.365881 + - - -1.244372 + - 0.0 + - 0.363842 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 453ff124b8..cd5e6071f6 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -220,6 +220,30 @@ calculated_data: symbols: - S - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.14749745136141 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.501813 + - - 0.0 + - 0.0 + - -0.995009 + isotopes: + - 32 + - 16 + symbols: + - S + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index 0ca5223c11..c7c95e046b 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -277,6 +277,40 @@ calculated_data: - O - O - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -98.11746883758579 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.0 + - -0.0 + - -1.2e-05 + - - 0.0 + - 0.0 + - -1.431924 + - - -1.240076 + - 0.0 + - 0.71594 + - - 1.240076 + - 0.0 + - 0.71594 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -317,7 +351,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -98.52544791702158 + value: -98.52544791702155 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index d7490f38df..4ca2b6d6a9 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -449,6 +449,55 @@ calculated_data: - O - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -175.31489692784922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.048438 + - -0.66525 + - 0.850085 + - - -1.0e-06 + - 7.0e-06 + - -0.157274 + - - -0.638152 + - 1.088676 + - -0.821635 + - - 1.048449 + - 0.665176 + - 0.85013 + - - 0.638143 + - -1.088605 + - -0.821736 + - - -1.710643 + - 0.002177 + - 1.083059 + - - 1.710656 + - -0.00227 + - 1.083039 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 57a08c5ea3..a5b56b0c7a 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -357,6 +357,45 @@ calculated_data: - Cl - Cl - O + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -87.78530707809556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-06 + - -1.188739 + - -1.256804 + - - -1.0e-06 + - -0.514471 + - -1.0e-06 + - - -1.579524 + - 0.809184 + - 1.0e-06 + - - 1.579525 + - 0.809181 + - 3.0e-06 + - - -2.0e-06 + - -1.188743 + - 1.256799 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index 4067200982..78ea0d65ac 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -357,13 +357,52 @@ calculated_data: - Cl - Cl - Cl + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.02796617415017 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-05 + - 0.000101 + - 2.5e-05 + - - 0.618494 + - -1.210313 + - 1.155862 + - - -1.378145 + - 0.868182 + - 0.728472 + - - 1.294787 + - 1.163017 + - -0.393115 + - - -0.535157 + - -0.820674 + - -1.491112 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.446605772945542 + value: -23.446605772945535 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index 526422ee59..ee2054f1dd 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -175.62092869031414 + value: -175.6209286903141 class: ThermoData xyz_dict: coords: @@ -403,6 +403,50 @@ calculated_data: - F - F - F + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -161.67092136874737 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.661756 + - 3.0e-06 + - 0.0 + - - -0.661735 + - 1.4e-05 + - 0.0 + - - -1.38337 + - -1.09845 + - 0.0 + - - -1.383353 + - 1.098489 + - 0.0 + - - 1.383375 + - -1.098472 + - 0.0 + - - 1.383392 + - 1.098467 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 08c7d24144..ca7ea78356 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -357,13 +357,52 @@ calculated_data: - F - F - F + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -223.220635230758 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-06 + - -1.0e-06 + - 2.0e-06 + - - -0.163362 + - 0.274013 + - -1.282344 + - - -0.927077 + - 0.623882 + - 0.705322 + - - -0.105751 + - -1.303587 + - 0.188827 + - - 1.196199 + - 0.405691 + - 0.388204 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -223.49504413506293 + value: -223.49504413506287 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 5b90f81532..d1d507cab6 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -775,7 +775,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.431907956715683 + value: -27.431907956715676 class: ThermoData xyz_dict: coords: @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.513239949956144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.278423 + - -0.127502 + - 0.218943 + - - -0.88474 + - -0.225224 + - -0.394509 + - - -0.033153 + - -1.382924 + - 0.141143 + - - 1.429109 + - -1.061202 + - -0.177325 + - - 1.674502 + - 0.378563 + - 0.291268 + - - 0.11961 + - 1.304304 + - -0.066986 + - - -2.856543 + - -1.030564 + - -0.010562 + - - -2.219645 + - -0.019368 + - 1.306134 + - - -2.831332 + - 0.729612 + - -0.176389 + - - -0.976113 + - -0.317469 + - -1.481969 + - - -0.16971 + - -1.460287 + - 1.227234 + - - -0.352478 + - -2.334524 + - -0.298714 + - - 2.121552 + - -1.757169 + - 0.308047 + - - 1.595953 + - -1.130886 + - -1.25831 + - - 2.505155 + - 0.856563 + - -0.231354 + - - 1.873423 + - 0.419267 + - 1.365505 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -963,7 +1057,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.748043843220803 + value: -26.748043843220795 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index 6c4adf99bb..be10ca5df7 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.10120287335682 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.178683 + - -0.770309 + - 0.202882 + - - 1.256368 + - 0.69805 + - -0.223287 + - - -0.003366 + - 1.4482 + - 0.233894 + - - -1.259623 + - 0.692199 + - -0.22322 + - - -1.175103 + - -0.775793 + - 0.202931 + - - 0.003239 + - -1.399486 + - -0.279894 + - - 2.018444 + - -1.346731 + - -0.196686 + - - 1.216392 + - -0.839916 + - 1.305108 + - - 2.161487 + - 1.156405 + - 0.191829 + - - 1.339244 + - 0.743291 + - -1.316305 + - - -0.005765 + - 2.474678 + - -0.147774 + - - -0.003504 + - 1.520266 + - 1.330541 + - - -2.16684 + - 1.146344 + - 0.191946 + - - -1.342765 + - 0.737062 + - -1.316233 + - - -2.01219 + - -1.356105 + - -0.196618 + - - -1.212449 + - -0.845592 + - 1.305157 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index c60fb12929..3c2956c2f8 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -493,7 +493,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.8918869763263713 + value: -3.8918869763263704 class: ThermoData xyz_dict: coords: @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.530397301066625 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.713664 + - 2.7e-05 + - -0.165149 + - - 0.982071 + - 1.282578 + - 0.257283 + - - -0.425999 + - 1.383182 + - -0.334546 + - - -1.511601 + - -2.1e-05 + - 0.174553 + - - -0.425958 + - -1.383189 + - -0.334555 + - - 0.982108 + - -1.282548 + - 0.257275 + - - 2.723955 + - 4.1e-05 + - 0.258899 + - - 1.83796 + - 3.2e-05 + - -1.257528 + - - 0.915171 + - 1.326433 + - 1.350916 + - - 1.562835 + - 2.156927 + - -0.064029 + - - -0.383925 + - 1.415559 + - -1.429496 + - - -0.934251 + - 2.290584 + - 0.002049 + - - -0.934184 + - -2.290609 + - 0.002034 + - - -0.383884 + - -1.415558 + - -1.429505 + - - 0.91521 + - -1.326411 + - 1.350907 + - - 1.562898 + - -2.156878 + - -0.064042 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index c6c67b34a5..d305195312 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.188668142430323 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.479357 + - 0.196398 + - 0.050428 + - - -1.015575 + - 0.008151 + - -0.354666 + - - -0.122225 + - 1.17678 + - 0.089486 + - - 1.61774 + - 0.57191 + - 0.030669 + - - 1.123018 + - -1.203458 + - -0.106726 + - - -0.368639 + - -1.25551 + - 0.231681 + - - -2.580245 + - 0.254667 + - 1.140282 + - - -2.895696 + - 1.1159 + - -0.37345 + - - -3.09531 + - -0.638904 + - -0.298375 + - - -0.956823 + - -0.061136 + - -1.449331 + - - -0.220066 + - 2.047104 + - -0.562961 + - - -0.362851 + - 1.484481 + - 1.111986 + - - 1.313752 + - -1.547384 + - -1.126761 + - - 1.733375 + - -1.79629 + - 0.576908 + - - -0.503991 + - -1.260089 + - 1.320482 + - - -0.831019 + - -2.168097 + - -0.160754 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index 03021246cf..f9ab0b4483 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -573,7 +573,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -50.028009490909454 + value: -50.02800949090944 class: ThermoData xyz_dict: coords: @@ -725,13 +725,92 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.34449807932546 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.003375 + - -1.250339 + - -0.005665 + - - -1.164673 + - -0.43114 + - 0.126138 + - - -0.73241 + - 0.997715 + - -0.224135 + - - 0.736347 + - 0.993047 + - 0.225625 + - - 1.161937 + - -0.435983 + - -0.132186 + - - -1.539648 + - -0.487226 + - 1.159644 + - - -1.947544 + - -0.817988 + - -0.535966 + - - -1.340272 + - 1.757811 + - 0.272473 + - - -0.79903 + - 1.163243 + - -1.304937 + - - 1.347822 + - 1.752872 + - -0.266942 + - - 0.803716 + - 1.152568 + - 1.307285 + - - 1.942539 + - -0.830147 + - 0.528291 + - - 1.537288 + - -0.488298 + - -1.165742 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.46125211107093 + value: -43.46125211107091 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index beba043f8a..d8242583a6 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -725,6 +725,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.290019155416264 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.278669 + - -0.716112 + - 0.273261 + - - 1.278705 + - 0.716107 + - -0.273226 + - - -0.058841 + - 1.343316 + - 0.134532 + - - -1.319605 + - 1.6e-05 + - -0.000104 + - - -0.058848 + - -1.343302 + - -0.134624 + - - 1.357486 + - -0.694003 + - 1.366233 + - - 2.121502 + - -1.302603 + - -0.107479 + - - 2.121511 + - 1.302585 + - 0.107594 + - - 1.357626 + - 0.693996 + - -1.366191 + - - -0.032281 + - 1.703981 + - 1.166259 + - - -0.351949 + - 2.171034 + - -0.513798 + - - -0.352029 + - -2.171017 + - 0.513677 + - - -0.032196 + - -1.703966 + - -1.166349 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index afbb732ce3..196b6578ac 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -1047,6 +1047,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.301660225381536 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.42117 + - -0.212863 + - 0.365374 + - - 1.158093 + - 0.431928 + - 0.039727 + - - 1.305414 + - 1.661865 + - -0.735107 + - - 9.0e-06 + - -0.307519 + - -8.1e-05 + - - 1.9e-05 + - -1.985096 + - -0.000214 + - - -1.158084 + - 0.431921 + - -0.039771 + - - -2.421153 + - -0.212834 + - -0.365521 + - - -1.30542 + - 1.661732 + - 0.73526 + - - 3.120388 + - 0.556402 + - 0.709689 + - - 2.85568 + - -0.725496 + - -0.50296 + - - 2.272075 + - -0.950215 + - 1.152642 + - - 2.096567 + - 1.528194 + - -1.483964 + - - 1.578287 + - 2.515511 + - -0.102779 + - - 0.378804 + - 1.890653 + - -1.259252 + - - -2.855656 + - -0.725612 + - 0.502731 + - - -3.120381 + - 0.556477 + - -0.709713 + - - -2.272049 + - -0.950059 + - -1.152906 + - - -0.378813 + - 1.890448 + - 1.259441 + - - -2.096572 + - 1.527931 + - 1.484095 + - - -1.578304 + - 2.515475 + - 0.103068 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index bd27a31d3f..7467cb7ebe 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -587,13 +587,77 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.320729924400247 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.10735 + - -0.021276 + - 0.0 + - - -0.338685 + - 0.12605 + - -1.15345 + - - -1.329724 + - -0.145348 + - -0.0 + - - -0.338685 + - 0.12605 + - 1.15345 + - - -0.408362 + - 1.134737 + - -1.566643 + - - -0.331763 + - -0.599107 + - -1.9679 + - - -1.642826 + - -1.192305 + - 0.0 + - - -2.228033 + - 0.479439 + - -0.0 + - - -0.408362 + - 1.134737 + - 1.566643 + - - -0.331763 + - -0.599107 + - 1.9679 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.6826071033979 + value: 8.682607103397899 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 2ab08d65fa..c5d7064793 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -449,6 +449,55 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.377909334854747 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.805146 + - -0.740837 + - -4.6e-05 + - - 0.80536 + - 0.740653 + - -2.3e-05 + - - -0.868548 + - 0.00015 + - 0.00013 + - - 1.080058 + - -1.256499 + - 0.914142 + - - 1.079878 + - -1.256471 + - -0.914304 + - - 1.080241 + - 1.256235 + - -0.914265 + - - 1.080421 + - 1.256208 + - 0.914181 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index b567cf0072..b0233a3da3 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -482,6 +482,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.0352958507603554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.235 + - -1.104201 + - -0.000776 + - - 0.272869 + - 0.061694 + - 0.00411 + - - -1.372859 + - -0.115273 + - -0.015405 + - - 0.866871 + - 1.269016 + - 0.007493 + - - 2.018479 + - -0.972594 + - 0.754969 + - - 1.726921 + - -1.174747 + - -0.978446 + - - 0.703147 + - -2.033803 + - 0.188331 + - - 0.294727 + - 2.097998 + - -0.012326 + - - 1.868711 + - 1.371849 + - 0.015846 + isotopes: + - 12 + - 12 + - 32 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - N + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index 6e3cf2c745..e69614fb06 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -541,6 +541,65 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.042287170686606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.196331 + - 1.0e-06 + - 0.0 + - - -0.004814 + - 1.24015 + - 0.0 + - - -1.264623 + - 0.712982 + - -0.0 + - - -1.264622 + - -0.712984 + - 0.0 + - - -0.004811 + - -1.24015 + - -0.0 + - - 0.291586 + - 2.277858 + - -0.0 + - - -2.163445 + - 1.316515 + - 0.0 + - - -2.163443 + - -1.316519 + - -0.0 + - - 0.29159 + - -2.277857 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 4ea3cb1777..16bb808874 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -495,6 +495,60 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.9821381923604421 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.047601 + - -1.145969 + - 0.061795 + - - -0.314461 + - 1.0e-06 + - -3.0e-06 + - - -1.047619 + - 1.145958 + - -0.061806 + - - 1.354523 + - 1.4e-05 + - 4.0e-06 + - - -2.0036 + - -1.153079 + - -0.260747 + - - -0.528612 + - -2.001055 + - -0.04989 + - - -2.00362 + - 1.153053 + - 0.260728 + - - -0.528645 + - 2.001053 + - 0.049883 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index 006235a452..140aabb23f 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -817,6 +817,95 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.09690862687142 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.902324 + - 0.005747 + - 0.009411 + - - 1.197464 + - 1.204568 + - -0.068065 + - - -0.194758 + - 1.198026 + - -0.080632 + - - -0.909928 + - -0.001443 + - -0.013714 + - - -0.189852 + - -1.19745 + - 0.059619 + - - 1.202499 + - -1.19674 + - 0.072508 + - - -2.41923 + - -0.003271 + - 0.002493 + - - 2.987197 + - 0.008414 + - 0.016055 + - - 1.732032 + - 2.147537 + - -0.12321 + - - -0.736445 + - 2.137492 + - -0.145267 + - - -0.727661 + - -2.14024 + - 0.105157 + - - 1.740938 + - -2.137507 + - 0.127576 + - - -2.826805 + - 0.844013 + - -0.556846 + - - -2.823294 + - -0.922653 + - -0.431303 + - - -2.806137 + - 0.069007 + - 1.026688 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index d88245178f..7d7b4fb131 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -312,6 +312,40 @@ calculated_data: - Cl - Cl - Cl + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.611848568554537 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.1e-05 + - 9.9e-05 + - -0.269024 + - - 0.08508 + - -1.693598 + - 0.037766 + - - -1.50933 + - 0.773262 + - 0.037892 + - - 1.424218 + - 0.920607 + - 0.03788 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index 3ac34675fc..8ad1b098f9 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -216,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.71662165239053 + value: -111.71662165239051 class: ThermoData xyz_dict: coords: @@ -250,7 +250,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -120.87071325890642 + value: -120.87071325890639 class: ThermoData xyz_dict: coords: @@ -312,13 +312,47 @@ calculated_data: - F - F - F + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -112.96774677417095 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1e-05 + - -2.0e-06 + - 0.323631 + - - 1.09778 + - -0.61286 + - -0.071607 + - - -0.018144 + - 1.257125 + - -0.071585 + - - -1.079633 + - -0.644271 + - -0.071586 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -114.07757106740166 + value: -114.07757106740164 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index 6f06ddc5ba..074c3e9207 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -646,6 +646,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.387869128944222 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.739061 + - 1.17526 + - -0.065795 + - - 1.7e-05 + - 7.2e-05 + - 0.360423 + - - -1.387229 + - 0.052387 + - -0.065862 + - - 0.648355 + - -1.227572 + - -0.065547 + - - 0.259769 + - 2.078251 + - 0.326 + - - 1.76032 + - 1.134846 + - 0.326654 + - - 0.802926 + - 1.276084 + - -1.167764 + - - -1.929636 + - -0.813991 + - 0.326312 + - - -1.506463 + - 0.056763 + - -1.16784 + - - -1.862832 + - 0.957232 + - 0.32615 + - - 0.704274 + - -1.333245 + - -1.167497 + - - 0.10249 + - -2.091788 + - 0.326599 + - - 1.669825 + - -1.264073 + - 0.326739 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index 9aadadffd2..40666a60d5 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.531858043929216 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.969321 + - -0.813362 + - -0.388401 + - - -0.737204 + - 0.015277 + - -0.670836 + - - 0.588 + - -0.217675 + - -0.034444 + - - -0.255309 + - 1.346249 + - 0.513258 + - - 0.752945 + - -1.294936 + - 1.020983 + - - 1.820048 + - -0.017437 + - -0.898954 + - - -2.870241 + - -0.258967 + - -0.666537 + - - -2.053839 + - -1.079746 + - 0.666323 + - - -1.948834 + - -1.73673 + - -0.981298 + - - -0.680129 + - 0.361852 + - -1.701524 + - - 1.621088 + - -1.077916 + - 1.650592 + - - 0.926217 + - -2.267445 + - 0.541574 + - - -0.118503 + - -1.377842 + - 1.670606 + - - 1.663374 + - 0.769548 + - -1.639794 + - - 2.685488 + - 0.256677 + - -0.287938 + - - 2.065258 + - -0.949418 + - -1.425227 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 7f9ca84b97..32f3b80c54 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -285,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.639115863519308 + value: -15.639115863519304 class: ThermoData xyz_dict: coords: @@ -357,6 +357,45 @@ calculated_data: - O - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.32189898118288 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.140689 + - -0.232957 + - 0.120629 + - - 1.0e-06 + - 0.606739 + - 1.0e-05 + - - -1.140683 + - -0.232958 + - -0.120635 + - - 1.301178 + - -0.484087 + - -0.803345 + - - -1.301171 + - -0.484118 + - 0.803332 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index 9ea94c8d22..2c489a5651 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -250,7 +250,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 80.28824734057399 + value: 80.28824734057396 class: ThermoData xyz_dict: coords: @@ -284,7 +284,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.061087874289293 + value: 6.061087874289291 class: ThermoData xyz_dict: coords: @@ -312,6 +312,40 @@ calculated_data: - O - O - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.842520427930282 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.164797 + - -0.117949 + - -2.0e-06 + - - -0.174621 + - 0.541272 + - 2.0e-06 + - - -1.113709 + - -0.288716 + - -1.0e-06 + - - 0.878418 + - -1.049726 + - -7.0e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index 06ba0a9f3d..f4027497ed 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -403,6 +403,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -38.82790298837824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.173007 + - -0.169708 + - -0.0 + - - -0.10775 + - 0.341503 + - -0.0 + - - -1.233556 + - -0.224568 + - 0.0 + - - 2.032374 + - 0.497418 + - 0.0 + - - 1.360863 + - -1.243059 + - -0.0 + - - -0.094197 + - 1.481543 + - -0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index 81d5a14c97..f19277cf8d 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -404,6 +404,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.3839001862351816 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163424 + - -0.16992 + - -0.0 + - - -0.140506 + - 0.403787 + - -0.0 + - - -1.173896 + - -0.266466 + - 0.0 + - - 2.052987 + - 0.450563 + - 0.0 + - - 1.268422 + - -1.249385 + - -0.0 + - - -0.187768 + - 1.511073 + - -0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index d16c551f08..dc656ce000 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -357,13 +357,52 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.80720451216612 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.561724 + - -0.03391 + - -0.0 + - - -0.770126 + - 0.210312 + - -0.0 + - - 1.301747 + - 0.79152 + - 0.0 + - - 1.100866 + - -1.010776 + - -0.0 + - - -1.279222 + - -0.800936 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.88208515152436 + value: 52.88208515152434 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index 84af576d9c..0ef1388cdc 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -227,6 +227,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.528153099706692 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.097792 + - -0.31642 + - -0.0 + - - 1.078042 + - 0.525962 + - 0.0 + - - -0.740169 + - -0.034507 + - -0.0 + - - 1.969664 + - -1.392098 + - 0.0 + - - 3.111954 + - 0.070657 + - -0.0 + - - 1.167482 + - 1.604026 + - 0.0 + isotopes: + - 12 + - 12 + - 79 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Br + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index ae1066e93a..0f5d97a830 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.24416411039998026 + value: -0.2441641103999802 class: ThermoData xyz_dict: coords: @@ -403,13 +403,57 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.411403723603654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.647784 + - -0.278371 + - 0.000108 + - - 0.580648 + - 0.504704 + - 8.4e-05 + - - -1.054622 + - -0.105129 + - -0.000239 + - - 1.57582 + - -1.359081 + - -7.2e-05 + - - 2.637198 + - 0.165502 + - 0.000315 + - - 0.613208 + - 1.586551 + - 0.000259 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.625532817901636 + value: 4.625532817901634 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index f93cd7411a..a2ab3a14f1 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -633,13 +633,82 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.7161664348085997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.17121 + - 0.200644 + - 0.194807 + - - -0.934699 + - 0.216814 + - -0.283657 + - - -0.039161 + - -0.779724 + - -0.00532 + - - 1.289516 + - -0.474054 + - 0.016456 + - - 1.845866 + - 0.728599 + - 0.128174 + - - -2.877107 + - 0.9623 + - -0.108686 + - - -2.505168 + - -0.570806 + - 0.877683 + - - -0.561627 + - 0.977346 + - -0.965381 + - - 1.87374 + - -1.385194 + - -0.056943 + - - 2.924707 + - 0.811347 + - 0.120133 + - - 1.27256 + - 1.638684 + - 0.246781 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.8882979832002995 + value: -4.888297983200298 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index a0e81f1682..76186541cb 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -233,7 +233,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.918970628405447 + value: -28.91897062840544 class: ThermoData xyz_dict: coords: @@ -403,6 +403,50 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.50725869789073 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.173974 + - -0.201477 + - -0.0 + - - 0.012154 + - 0.428215 + - 0.0 + - - -1.159559 + - -0.211542 + - -0.0 + - - 1.234715 + - -1.282637 + - 0.0 + - - 2.091592 + - 0.371644 + - -0.0 + - - -0.115597 + - 1.506576 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index a168a5f830..eeb53f04fb 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -358,13 +358,52 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.70881992816938 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.584241 + - -0.030509 + - -0.0 + - - -0.709614 + - 0.143728 + - 0.0 + - - 1.28511 + - 0.802566 + - 0.0 + - - 1.038564 + - -1.026007 + - 0.0 + - - -1.608841 + - -0.455084 + - -0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 70.21253975907982 + value: 70.2125397590798 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 7d9fa949ce..45a5f6729a 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -311,6 +311,40 @@ calculated_data: - C - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 98.06147530071831 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.829674 + - -9.0e-06 + - 0.0 + - - -0.469809 + - 4.0e-06 + - -0.0 + - - -1.027793 + - 0.934644 + - 0.0 + - - -1.027811 + - -0.934626 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 92297932ff..9a32483791 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -265,6 +265,35 @@ calculated_data: - O - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.66466159961337 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.122716 + - - -0.756685 + - -0.0 + - -0.471483 + - - 0.756685 + - -0.0 + - -0.471483 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index caf71cbd62..6b089a5310 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -403,6 +403,50 @@ calculated_data: - Cl - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.6609235452553824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.664136 + - -0.0 + - 0.961151 + - - -1.660816 + - 0.0 + - -0.44916 + - - 0.664136 + - -0.0 + - 0.961151 + - - 1.660816 + - -0.0 + - -0.44916 + - - -1.21795 + - -0.0 + - 1.891057 + - - 1.21795 + - -0.0 + - 1.891057 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 8f5ed61d15..7281a89f88 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -681,7 +681,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.538031739069357 + value: -13.538031739069353 class: ThermoData xyz_dict: coords: @@ -863,6 +863,100 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.0507387897399474 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.664071 + - -1.306182 + - -0.055549 + - - -0.664184 + - -1.306131 + - 0.055485 + - - -1.496826 + - -0.0502 + - 0.107426 + - - -0.696818 + - 1.189744 + - -0.320165 + - - 0.696906 + - 1.189673 + - 0.320218 + - - 1.496814 + - -0.050316 + - -0.10743 + - - 1.198605 + - -2.252102 + - -0.110505 + - - -1.198795 + - -2.252011 + - 0.110397 + - - -2.382795 + - -0.167307 + - -0.529805 + - - -1.889613 + - 0.086552 + - 1.126575 + - - -1.243403 + - 2.102156 + - -0.058395 + - - -0.589142 + - 1.189126 + - -1.412752 + - - 0.58923 + - 1.189013 + - 1.412806 + - - 1.243565 + - 2.102053 + - 0.058491 + - - 1.889612 + - 0.086453 + - -1.126572 + - - 2.382773 + - -0.167524 + - 0.529795 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 83a1e6f82f..db2e04e0f6 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -105,7 +105,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.556903075584113 + value: -29.55690307558411 class: ThermoData xyz_dict: coords: @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.756454446277093 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.948583 + - 1.11093 + - -0.097458 + - - -8.1e-05 + - -6.2e-05 + - 0.371294 + - - 1.436373 + - 0.265862 + - -0.09733 + - - -0.487929 + - -1.37704 + - -0.097301 + - - -1.969268 + - 0.943173 + - 0.26254 + - - -0.622818 + - 2.092672 + - 0.262537 + - - -0.986401 + - 1.155244 + - -1.19282 + - - -0.000108 + - 1.4e-05 + - 1.470583 + - - 2.123632 + - -0.507219 + - 0.262612 + - - 1.801493 + - 1.233611 + - 0.262801 + - - 1.493744 + - 0.276616 + - -1.192692 + - - -1.5011 + - -1.585713 + - 0.262537 + - - 0.167599 + - -2.177068 + - 0.26295 + - - -0.507167 + - -1.432113 + - -1.192654 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index 8e2ab22953..b22b66f895 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -574,7 +574,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.863235040008501 + value: 12.863235040008497 class: ThermoData xyz_dict: coords: @@ -653,7 +653,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.365212940645772 + value: 15.365212940645769 class: ThermoData xyz_dict: coords: @@ -726,13 +726,92 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.530195064187538 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.270841 + - 0.680121 + - 0.102904 + - - 4.0e-06 + - -0.060709 + - -0.347015 + - - 1.270901 + - 0.680017 + - 0.102928 + - - -5.9e-05 + - -1.483082 + - 0.107152 + - - -1.292856 + - 1.700551 + - -0.293382 + - - -2.172716 + - 0.164832 + - -0.24346 + - - -1.318693 + - 0.740243 + - 1.195767 + - - 1.4e-05 + - -0.051985 + - -1.454169 + - - 1.293008 + - 1.700445 + - -0.293357 + - - 1.318738 + - 0.740134 + - 1.195792 + - - 2.172741 + - 0.164653 + - -0.24342 + - - -0.928338 + - -2.036135 + - 0.20285 + - - 0.928175 + - -2.036205 + - 0.20289 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.16946012875788 + value: 18.169460128757873 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index 6f714de5a9..5c8bb7b931 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -816,7 +816,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.27440042747923 + value: -39.27440042747922 class: ThermoData xyz_dict: coords: @@ -909,6 +909,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.89724843871894 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.098821 + - 0.053584 + - 0.12134 + - - 0.757459 + - 0.671936 + - -0.285253 + - - -0.482514 + - -0.006771 + - 0.325926 + - - -1.748201 + - 0.802328 + - 0.012077 + - - -0.644423 + - -1.461031 + - -0.138563 + - - 2.214484 + - 0.042764 + - 1.211283 + - - 2.935383 + - 0.624536 + - -0.293946 + - - 2.199887 + - -0.977055 + - -0.232318 + - - 0.752526 + - 1.730253 + - 0.00627 + - - 0.664533 + - 0.660961 + - -1.380538 + - - -0.350466 + - -0.014627 + - 1.418289 + - - -1.665366 + - 1.831817 + - 0.376575 + - - -2.633868 + - 0.352838 + - 0.473513 + - - -1.92572 + - 0.846693 + - -1.069455 + - - -0.757557 + - -1.511034 + - -1.22867 + - - -1.5346 + - -1.917798 + - 0.306749 + - - 0.214822 + - -2.079778 + - 0.135835 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index 5037a5aa06..5eaeb53597 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -588,6 +588,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.466920047743393 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.299514 + - -0.198297 + - -0.016526 + - - -0.0 + - 0.531849 + - -0.006077 + - - -1.299514 + - -0.198297 + - -0.016524 + - - 1.291875 + - -1.025353 + - -0.73875 + - - 2.138284 + - 0.460187 + - -0.263531 + - - 1.531747 + - -0.65314 + - 0.963192 + - - 0.0 + - 1.5861 + - 0.254871 + - - -1.531746 + - -0.65314 + - 0.963194 + - - -2.138285 + - 0.460187 + - -0.263528 + - - -1.291876 + - -1.025353 + - -0.738748 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index 262300d55c..0cc736ca3d 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -771,6 +771,90 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.73774297416603 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.960249 + - -0.120636 + - -9.0e-06 + - - 0.567533 + - 0.514864 + - -2.0e-05 + - - -0.567533 + - -0.514866 + - 1.8e-05 + - - -1.96025 + - 0.120634 + - 4.0e-06 + - - 2.107076 + - -0.752315 + - -0.883388 + - - 2.748601 + - 0.638751 + - -3.1e-05 + - - 2.107082 + - -0.75227 + - 0.883402 + - - 0.461701 + - 1.168127 + - 0.876561 + - - 0.461691 + - 1.168073 + - -0.87664 + - - -0.4617 + - -1.16813 + - -0.876563 + - - -0.461692 + - -1.168075 + - 0.876638 + - - -2.107075 + - 0.752318 + - 0.88338 + - - -2.748602 + - -0.638753 + - 3.3e-05 + - - -2.107084 + - 0.752262 + - -0.88341 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index 74a405c1b6..8c9094792e 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -726,6 +726,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.11130796831997 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.888386 + - -0.134501 + - 0.013065 + - - 0.508587 + - 0.522935 + - -0.060968 + - - -0.64547 + - -0.488069 + - 0.022611 + - - -1.997031 + - 0.135934 + - -0.011771 + - - 2.014818 + - -0.685952 + - 0.951628 + - - 2.033244 + - -0.845457 + - -0.808188 + - - 2.689424 + - 0.608867 + - -0.046532 + - - 0.402659 + - 1.251849 + - 0.753182 + - - 0.417598 + - 1.093421 + - -0.993416 + - - -0.550752 + - -1.224573 + - -0.788509 + - - -0.522054 + - -1.078924 + - 0.950473 + - - -2.872344 + - -0.438201 + - -0.293051 + - - -2.15647 + - 1.131107 + - 0.390156 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index f156011bad..8f3d6c7aef 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -1185,6 +1185,135 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.750490466925925 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.840153 + - -0.352759 + - 2.6e-05 + - - 2.564346 + - 0.493739 + - -8.9e-05 + - - 1.281957 + - -0.345332 + - 2.8e-05 + - - 0.0 + - 0.493889 + - -8.5e-05 + - - -1.281956 + - -0.345333 + - 3.0e-05 + - - -2.564345 + - 0.493738 + - -8.2e-05 + - - -3.840151 + - -0.352761 + - 3.3e-05 + - - 3.886055 + - -0.999464 + - 0.883508 + - - 3.886053 + - -0.999708 + - -0.883277 + - - 4.737655 + - 0.273903 + - -6.1e-05 + - - 2.563346 + - 1.155396 + - 0.876439 + - - 2.563344 + - 1.155154 + - -0.876799 + - - 1.282917 + - -1.008222 + - -0.876852 + - - 1.28292 + - -1.007981 + - 0.877089 + - - -0.0 + - 1.156318 + - -0.877219 + - - 1.0e-06 + - 1.156557 + - 0.876868 + - - -1.282916 + - -1.007984 + - 0.877089 + - - -1.282918 + - -1.008221 + - -0.876851 + - - -2.563344 + - 1.155392 + - 0.876447 + - - -2.563345 + - 1.155156 + - -0.87679 + - - -3.886053 + - -0.999706 + - -0.883273 + - - -3.886051 + - -0.999469 + - 0.883512 + - - -4.737654 + - 0.273901 + - -5.0e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index ba704f332f..d30196fcdf 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -1047,6 +1047,120 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.07065444924022 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.22065 + - -0.20957 + - -1.5e-05 + - - 1.89053 + - 0.548704 + - -1.4e-05 + - - 0.667833 + - -0.375149 + - -1.5e-05 + - - -0.667834 + - 0.375139 + - -1.9e-05 + - - -1.890531 + - -0.548714 + - -9.0e-06 + - - -3.220651 + - 0.20956 + - -1.6e-05 + - - 4.073703 + - 0.476373 + - -4.0e-06 + - - 3.31023 + - -0.851796 + - -0.883417 + - - 3.310221 + - -0.851815 + - 0.883374 + - - 1.844821 + - 1.208663 + - -0.876625 + - - 1.844821 + - 1.20866 + - 0.876599 + - - 0.713664 + - -1.036369 + - -0.876996 + - - 0.71366 + - -1.036366 + - 0.876968 + - - -0.713665 + - 1.03635 + - -0.877007 + - - -0.713662 + - 1.036365 + - 0.876957 + - - -1.844822 + - -1.208664 + - 0.876609 + - - -1.844823 + - -1.20868 + - -0.876615 + - - -3.310231 + - 0.851781 + - -0.883422 + - - -3.310223 + - 0.85181 + - 0.883369 + - - -4.073704 + - -0.476383 + - -1.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index fcd90e2ac0..3aae94a8a5 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -1323,6 +1323,150 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.42692930974497 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.494135 + - -0.257537 + - -1.8e-05 + - - 3.187296 + - 0.540219 + - -1.3e-05 + - - 1.937458 + - -0.346616 + - -2.3e-05 + - - 0.624736 + - 0.443629 + - -2.4e-05 + - - -0.624738 + - -0.443641 + - -2.3e-05 + - - -1.937459 + - 0.346603 + - -2.6e-05 + - - -3.187297 + - -0.540232 + - -1.9e-05 + - - -4.494136 + - 0.257525 + - -2.3e-05 + - - 5.367355 + - 0.402547 + - -3.0e-06 + - - 4.564427 + - -0.902161 + - -0.88342 + - - 4.564418 + - -0.902187 + - 0.883366 + - - 3.161357 + - 1.201265 + - -0.876621 + - - 3.161354 + - 1.20125 + - 0.876606 + - - 1.963424 + - -1.0089 + - 0.87694 + - - 1.963431 + - -1.008891 + - -0.876992 + - - 0.599699 + - 1.105691 + - -0.877044 + - - 0.599699 + - 1.105693 + - 0.876995 + - - -0.5997 + - -1.105705 + - -0.877041 + - - -0.599701 + - -1.105702 + - 0.876997 + - - -1.96343 + - 1.008878 + - -0.876996 + - - -1.963427 + - 1.008889 + - 0.876935 + - - -3.161356 + - -1.201263 + - 0.876599 + - - -3.161358 + - -1.201275 + - -0.876628 + - - -4.564427 + - 0.902152 + - -0.883422 + - - -4.564421 + - 0.902171 + - 0.883364 + - - -5.367356 + - -0.40256 + - -1.2e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index c776612d19..d894b5880a 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.673711587450395 + value: -27.673711587450388 class: ThermoData xyz_dict: coords: @@ -909,6 +909,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.396910106084125 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.558043 + - -0.324471 + - 1.9e-05 + - - 1.282289 + - 0.522062 + - -3.2e-05 + - - 0.0 + - -0.316704 + - 1.1e-05 + - - -1.282288 + - 0.522062 + - -3.5e-05 + - - -2.558043 + - -0.324471 + - 4.0e-06 + - - 3.455625 + - 0.302067 + - -1.4e-05 + - - 2.603911 + - -0.971355 + - -0.88333 + - - 2.603906 + - -0.971255 + - 0.883441 + - - 1.28135 + - 1.183566 + - -0.876705 + - - 1.281345 + - 1.183665 + - 0.876566 + - - -1.0e-06 + - -0.979692 + - 0.876982 + - - 1.0e-06 + - -0.979785 + - -0.87689 + - - -1.28135 + - 1.18366 + - 0.876567 + - - -1.281345 + - 1.183571 + - -0.876704 + - - -2.603909 + - -0.971345 + - -0.883351 + - - -2.603908 + - -0.971265 + - 0.883419 + - - -3.455625 + - 0.302067 + - -2.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index 5a8db02102..44362577fc 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -974,6 +974,125 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.8724756562429209 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.736301 + - 0.000191 + - -0.236986 + - - -2.241505 + - -0.000341 + - -0.564991 + - - -1.351216 + - 0.000928 + - 0.693001 + - - 0.12504 + - 0.000405 + - 0.370349 + - - 0.822462 + - -1.199812 + - 0.201463 + - - 2.174301 + - -1.203537 + - -0.131922 + - - 2.855771 + - -0.000641 + - -0.301758 + - - 2.174612 + - 1.202779 + - -0.134403 + - - 0.822773 + - 1.20009 + - 0.198988 + - - -4.343668 + - -0.000736 + - -1.147469 + - - -4.014117 + - -0.882666 + - 0.349718 + - - -4.013913 + - 0.884394 + - 0.347783 + - - -1.992827 + - 0.875069 + - -1.177632 + - - -1.993031 + - -0.877144 + - -1.17572 + - - -1.596555 + - 0.880592 + - 1.301035 + - - -1.596759 + - -0.877353 + - 1.302951 + - - 0.299246 + - -2.142275 + - 0.338087 + - - 2.69696 + - -2.146892 + - -0.25411 + - - 3.910004 + - -0.001042 + - -0.558015 + - - 2.697515 + - 2.145744 + - -0.258537 + - - 0.299799 + - 2.142967 + - 0.333667 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 686e12d6f3..790ba6f18d 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -711,6 +711,105 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.7375294191702 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.249042 + - 1.397199 + - -0.595581 + - - -4.0e-06 + - 1.0e-05 + - -3.0e-05 + - - -0.74472 + - -0.870474 + - -1.027864 + - - 1.347601 + - -0.656912 + - 0.348167 + - - -0.851919 + - 0.130265 + - 1.275146 + - - -0.694324 + - 1.890942 + - -0.85422 + - - 0.778839 + - 2.0415 + - 0.114911 + - - 0.854624 + - 1.33683 + - -1.506759 + - - -0.936514 + - -1.873895 + - -0.631665 + - - -1.710428 + - -0.427498 + - -1.295804 + - - -0.161639 + - -0.981393 + - -1.948909 + - - 1.202446 + - -1.655411 + - 0.775423 + - - 1.977556 + - -0.763414 + - -0.542014 + - - 1.902227 + - -0.058567 + - 1.079594 + - - -1.819782 + - 0.596062 + - 1.058588 + - - -1.046601 + - -0.850712 + - 1.722795 + - - -0.346424 + - 0.745839 + - 2.027578 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index 7b6ba67d81..c6a59d5eaf 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -587,6 +587,70 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 104.56701945687074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.701844 + - -1.053351 + - -0.0 + - - -1.461435 + - 0.136102 + - 0.0 + - - -0.622911 + - 1.232515 + - -0.0 + - - 0.622902 + - 1.232519 + - 0.0 + - - 1.461432 + - 0.136111 + - -0.0 + - - 0.701849 + - -1.053347 + - 0.0 + - - -1.225455 + - -2.005267 + - 0.0 + - - -2.544308 + - 0.136027 + - -0.0 + - - 2.544306 + - 0.136042 + - 0.0 + - - 1.225466 + - -2.005259 + - -0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: @@ -657,7 +721,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 98.0043872609645 + value: 98.00438726096449 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index 6a5719edc4..3af717474e 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -726,6 +726,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.698514421208543 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.935977 + - -0.170564 + - -0.081868 + - - 0.572335 + - 0.513233 + - 0.074408 + - - -0.578563 + - -0.437373 + - 0.08176 + - - -1.984186 + - 0.034612 + - -0.069876 + - - 1.992263 + - -0.722447 + - -1.025593 + - - 2.110911 + - -0.884686 + - 0.730255 + - - 2.752059 + - 0.558242 + - -0.066221 + - - 0.432169 + - 1.254538 + - -0.726796 + - - 0.579033 + - 1.110845 + - 1.005924 + - - -0.405193 + - -1.447661 + - 0.4448 + - - -2.669015 + - -0.786225 + - -0.305396 + - - -2.366912 + - 0.511465 + - 0.850248 + - - -2.073742 + - 0.790088 + - -0.861468 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index 2f84be27d0..dd0314bedb 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -568,6 +568,85 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.958114568819473 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.701132 + - 1.312373 + - -0.017938 + - - 0.000195 + - -0.000126 + - 0.128005 + - - 1.487009 + - -0.049099 + - -0.022998 + - - -0.786099 + - -1.263341 + - -0.019791 + - - -1.697468 + - 1.293887 + - 0.438888 + - - -0.131151 + - 2.130698 + - 0.437247 + - - -0.851377 + - 1.591534 + - -1.077237 + - - 1.800246 + - -0.059219 + - -1.083375 + - - 1.970744 + - 0.823266 + - 0.431642 + - - 1.912261 + - -0.951612 + - 0.431274 + - - -1.778942 + - -1.180054 + - 0.437429 + - - -0.954671 + - -1.53026 + - -1.079489 + - - -0.271118 + - -2.118164 + - 0.433855 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index 03bdc33b0e..9a8c4027ac 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -679,6 +679,80 @@ calculated_data: - H - H - H + LevelOfTheory(method='g4',software='gaussian'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.7986570199707543 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.960184 + - -0.078141 + - 4.1e-05 + - - 0.536433 + - 0.394003 + - 7.8e-05 + - - -0.536434 + - -0.394011 + - -2.1e-05 + - - -1.960185 + - 0.078134 + - 1.2e-05 + - - 2.020949 + - -1.170583 + - -5.5e-05 + - - 2.503821 + - 0.291339 + - 0.878846 + - - 2.503826 + - 0.291493 + - -0.878697 + - - 0.391743 + - 1.474968 + - 0.000195 + - - -0.391744 + - -1.474976 + - -0.000137 + - - -2.503808 + - -0.291315 + - -0.878815 + - - -2.503841 + - -0.291533 + - 0.878727 + - - -2.02095 + - 1.170575 + - 0.000145 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H LevelOfTheory(method='g4mp2',software='gaussian'): class: CalculatedDataEntry thermo_data: From 9c16d4bfa9a82e02d7265cc59a3b8260b3b69b84 Mon Sep 17 00:00:00 2001 From: Duminda Date: Sat, 5 Dec 2020 02:08:24 -0500 Subject: [PATCH 66/75] add BACs for G4 --- input/quantum_corrections/data.py | 82 +++++++++++++++++++++++++++++++ 1 file changed, 82 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 70ae6b384f..4b16b2479e 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -483,6 +483,54 @@ # Petersson-type bond additivity correction parameters pbac = { + "LevelOfTheory(method='g4',software='gaussian')": { + 'Br-Br': -1.1091020211719886, + 'Br-C': 0.46610022537712137, + 'Br-Cl': -0.8616302652470016, + 'Br-F': -0.11339632225849705, + 'Br-H': -1.687054429249721, + 'Br-O': -0.87634095525967, + 'C#C': 1.7838855786184702, + 'C#N': 1.0570341502769858, + 'C#O': 1.4826270234114354, + 'C-C': 1.0087356072304445, + 'C-Cl': 0.31433953818329496, + 'C-F': -0.022915318805454027, + 'C-H': -0.6397851045366975, + 'C-N': 0.9062136112672907, + 'C-O': 0.5570618783779202, + 'C-S': 3.5155758820815652, + 'C=C': 1.475053096136241, + 'C=N': 0.3667877163482938, + 'C=O': 0.5022384308022081, + 'C=S': 7.009844637160434, + 'Cl-Cl': -1.0182022816860312, + 'Cl-F': -0.618925164939716, + 'Cl-H': -1.9482259641375919, + 'Cl-N': -0.5981244239224001, + 'Cl-O': -0.9486096627851385, + 'Cl-S': 0.7292410527344009, + 'F-F': -1.8040547936523685, + 'F-H': -1.6622850679249055, + 'F-O': -0.8512449520137784, + 'F-S': 0.7038682515801232, + 'H-H': -2.403737499113599, + 'H-N': -1.434213463311686, + 'H-O': -1.3387339637074935, + 'H-S': 2.401842522188768, + 'N#N': -0.2542535454708015, + 'N-N': 1.6402917445028449, + 'N-O': 0.22934893249155364, + 'N=N': 0.604712093729122, + 'N=O': -0.228017430247185, + 'O-O': -0.6828596103394667, + 'O-S': 1.0267056288357592, + 'O=O': -0.5404307220133295, + 'O=S': 0.7637948954911957, + 'S-S': 6.253393350551799, + 'S=S': 9.26139992026247 + }, + "LevelOfTheory(method='cbs4m',software='gaussian')": { 'Br-Br': 0.1407730185835927, 'Br-C': 5.26993110370068, @@ -1118,6 +1166,40 @@ # Melius-type bond additivity correction parameters mbac = { + "LevelOfTheory(method='g4',software='gaussian')": { + 'atom_corr': { + 'Br': 0.77328567273958, + 'C': -1.6463959002605126, + 'Cl': 1.1054429405450232, + 'F': 0.8778738490945861, + 'H': 1.3517790233264269, + 'N': 0.35889103807966427, + 'O': 1.6354511249333017, + 'S': -4.999999999999999 + }, + 'bond_corr_length': { + 'Br': 8.990213112015066e-12, + 'C': 47.265474086990125, + 'Cl': 1.58805807944719e-31, + 'F': 12.632180661217571, + 'H': 8.277294198050878, + 'N': 61.41956996292669, + 'O': 3.580293577310458e-34, + 'S': 1.6728049880704847e-30 + }, + 'bond_corr_neighbor': { + 'Br': -0.03759019129819833, + 'C': -0.021503811272422565, + 'Cl': -0.08783806817578503, + 'F': -0.043267363845327055, + 'H': -0.09223206113407346, + 'N': -0.11169545287569378, + 'O': -0.030217866163807883, + 'S': 0.010020655850364192 + }, + 'mol_corr': 0.9017231957745059 + }, + "LevelOfTheory(method='cbs4m',software='gaussian')": { 'atom_corr': { 'Br': -0.45936735986487687, From cb53e76e065dec25f54caf57702354c4473346dd Mon Sep 17 00:00:00 2001 From: Duminda Date: Sat, 5 Dec 2020 19:39:39 -0500 Subject: [PATCH 67/75] Add BACs for g4mp2 --- input/quantum_corrections/data.py | 82 +++++++++++++++++++++++++++++++ 1 file changed, 82 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 4b16b2479e..82fcf321c1 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -483,6 +483,54 @@ # Petersson-type bond additivity correction parameters pbac = { + "LevelOfTheory(method='g4mp2',software='gaussian')": { + 'Br-Br': -1.8624677365927127, + 'Br-C': 1.0302037125452754, + 'Br-Cl': -1.423433343123453, + 'Br-F': -1.2078365328762484, + 'Br-H': -1.959523952097907, + 'Br-O': -1.3224838364007028, + 'C#C': 3.2194843811544094, + 'C#N': 1.4913015952175128, + 'C#O': 2.8683819272717805, + 'C-C': 1.083352572665641, + 'C-Cl': 0.3704954644456606, + 'C-F': -1.5928642894788387, + 'C-H': -0.516920586113839, + 'C-N': 0.7762907325242808, + 'C-O': 0.5764909252247977, + 'C-S': 3.640716579759983, + 'C=C': 1.6969694915443683, + 'C=N': 0.8898665244012716, + 'C=O': 0.34799063325446233, + 'C=S': 7.169370012946797, + 'Cl-Cl': -1.6507417039747112, + 'Cl-F': -1.872580563093834, + 'Cl-H': -2.584478780298646, + 'Cl-N': -0.9282795112272054, + 'Cl-O': -1.6007705016077, + 'Cl-S': 0.2980163788635657, + 'F-F': -2.4702428197309416, + 'F-H': -2.1277368376693673, + 'F-O': -1.2268508812595162, + 'F-S': 0.5791850569911409, + 'H-H': -2.678493164962506, + 'H-N': -1.6530588048814858, + 'H-O': -1.3353169332280765, + 'H-S': 2.0204537702935643, + 'N#N': -0.8876199113852915, + 'N-N': 1.4781332983852864, + 'N-O': -0.09821485958995733, + 'N=N': 0.15633989001480805, + 'N=O': -0.2681581410817569, + 'O-O': -0.8074153986656317, + 'O-S': 0.4629893999660041, + 'O=O': -0.7865456523142039, + 'O=S': 0.774042035130811, + 'S-S': 6.120175512562644, + 'S=S': 9.31092384509943 + }, + "LevelOfTheory(method='g4',software='gaussian')": { 'Br-Br': -1.1091020211719886, 'Br-C': 0.46610022537712137, @@ -1166,6 +1214,40 @@ # Melius-type bond additivity correction parameters mbac = { + "LevelOfTheory(method='g4mp2',software='gaussian')": { + 'atom_corr': { + 'Br': 1.6795474164342425, + 'C': -4.721264177726187, + 'Cl': 2.2251106137514944, + 'F': 3.140480049444322, + 'H': 2.3368994162121344, + 'N': 1.5379267546833455, + 'O': 1.3444675346991646, + 'S': -4.999999999999999 + }, + 'bond_corr_length': { + 'Br': 0.0419830329324976, + 'C': 281.8093261273623, + 'Cl': 11.022665457144216, + 'F': 79.26636943866832, + 'H': 1.0015414394192909e-28, + 'N': 67.41843251490016, + 'O': 49.98196827563946, + 'S': 277.5187626482565 + }, + 'bond_corr_neighbor': { + 'Br': 0.0690297251907581, + 'C': -0.07371769879076032, + 'Cl': -0.0012950904153104224, + 'F': -0.6928930669874214, + 'H': 0.3572341144930994, + 'N': -0.07174419499469994, + 'O': -0.05553288598146243, + 'S': 0.08758123770827075 + }, + 'mol_corr': 1.8342316810641555 + }, + "LevelOfTheory(method='g4',software='gaussian')": { 'atom_corr': { 'Br': 0.77328567273958, From ff4034d9541bd7e0cafe0cb5f1d626691c6621c0 Mon Sep 17 00:00:00 2001 From: Duminda Date: Sat, 5 Dec 2020 19:40:03 -0500 Subject: [PATCH 68/75] update G4mp2 database --- input/reference_sets/main/(E)-Diazene.yml | 2 +- input/reference_sets/main/(Methylthio)cyclopentane.yml | 4 ++-- input/reference_sets/main/(Methylthio)ethane.yml | 2 +- input/reference_sets/main/(R)-(-)-2-Butanol.yml | 2 +- input/reference_sets/main/1-Butanethiol.yml | 4 ++-- input/reference_sets/main/1-Methylcyclopentene.yml | 2 +- input/reference_sets/main/1-Methylethenyl.yml | 2 +- input/reference_sets/main/1-Pentanethiol.yml | 2 +- input/reference_sets/main/1-Pentanol.yml | 2 +- input/reference_sets/main/1-Propanethiol.yml | 2 +- input/reference_sets/main/1-Propanol.yml | 2 +- input/reference_sets/main/1-Propynyl.yml | 4 ++-- input/reference_sets/main/11-Dichloroethane.yml | 4 ++-- input/reference_sets/main/11-Difluoroethane.yml | 2 +- input/reference_sets/main/11-Difluoroethene.yml | 4 ++-- input/reference_sets/main/11-Dimethoxyethane.yml | 4 ++-- input/reference_sets/main/12-Butanediamine.yml | 2 +- input/reference_sets/main/12-Diaminopropane.yml | 2 +- input/reference_sets/main/12-Difluoroacetylene.yml | 2 +- input/reference_sets/main/12-Dimethoxyethane.yml | 2 +- input/reference_sets/main/12-Propadienyl anion.yml | 4 ++-- input/reference_sets/main/13-Propanedithiol.yml | 2 +- input/reference_sets/main/135-Triazine.yml | 2 +- input/reference_sets/main/135-Trioxane.yml | 4 ++-- input/reference_sets/main/14-Butanedithiol.yml | 2 +- input/reference_sets/main/15-Hexadiene.yml | 2 +- input/reference_sets/main/1H-124-Triazole.yml | 2 +- input/reference_sets/main/2-Bromoethanol.yml | 2 +- input/reference_sets/main/2-Butanethiol.yml | 2 +- input/reference_sets/main/2-Butynedinitrile.yml | 2 +- input/reference_sets/main/2-Chlorobutane.yml | 4 ++-- input/reference_sets/main/2-Hydroxyethyl.yml | 2 +- input/reference_sets/main/2-Methyl-1-propanamine.yml | 2 +- input/reference_sets/main/2-Methyl-1-propanethiol.yml | 2 +- .../reference_sets/main/2-Methyl-2-(methylthio)propane.yml | 2 +- input/reference_sets/main/2-Methyl-2-butanethiol.yml | 2 +- input/reference_sets/main/2-Methyl-2-propanethiol.yml | 2 +- input/reference_sets/main/2-Methylthiophene.yml | 2 +- input/reference_sets/main/2-Propanethiol.yml | 2 +- input/reference_sets/main/2-Propanol.yml | 2 +- input/reference_sets/main/3-Methyl-2-butanone.yml | 2 +- input/reference_sets/main/3-Methylenepentane.yml | 2 +- input/reference_sets/main/3-Methylisoxazole.yml | 2 +- input/reference_sets/main/3-Methylthiophene.yml | 4 ++-- input/reference_sets/main/34-Dihydro-2H-pyran.yml | 2 +- input/reference_sets/main/4-Methylene-2-oxetanone.yml | 6 +++--- input/reference_sets/main/4-Thiazolecarbonitrile.yml | 2 +- input/reference_sets/main/Acetaldoxime.yml | 4 ++-- input/reference_sets/main/Acetic acid.yml | 2 +- input/reference_sets/main/Acetyl chloride.yml | 2 +- input/reference_sets/main/Acetyl.yml | 2 +- input/reference_sets/main/Amidogen.yml | 2 +- input/reference_sets/main/Ammonium.yml | 2 +- input/reference_sets/main/Benzaldehyde.yml | 2 +- input/reference_sets/main/Benzene.yml | 2 +- input/reference_sets/main/Benzylide.yml | 2 +- input/reference_sets/main/Bromine monochloride.yml | 2 +- input/reference_sets/main/Bromodifluoromethane.yml | 2 +- input/reference_sets/main/Bromotrichloromethane.yml | 4 ++-- input/reference_sets/main/Carbon monoxide.yml | 2 +- input/reference_sets/main/Carbonic acid.yml | 2 +- input/reference_sets/main/Carbonoxidesulfide.yml | 2 +- input/reference_sets/main/Chlorine fluoride.yml | 2 +- input/reference_sets/main/Chlorine monoxide.yml | 4 ++-- input/reference_sets/main/Chloroethane.yml | 4 ++-- input/reference_sets/main/Chloroform.yml | 2 +- input/reference_sets/main/Chloroformyl.yml | 2 +- input/reference_sets/main/Chloromethane.yml | 2 +- input/reference_sets/main/Chloromethyl.yml | 2 +- input/reference_sets/main/Chloromethylene.yml | 2 +- input/reference_sets/main/Chlorotrifluoromethane.yml | 2 +- input/reference_sets/main/Cyanic acid.yml | 2 +- input/reference_sets/main/Cyanide.yml | 4 ++-- input/reference_sets/main/Cyclohexane.yml | 2 +- input/reference_sets/main/Cyclohexanone.yml | 4 ++-- input/reference_sets/main/Cyclopentadiene.yml | 2 +- input/reference_sets/main/Cyclopentane.yml | 4 ++-- input/reference_sets/main/Cyclopentanethiol.yml | 2 +- input/reference_sets/main/Cycloprop-1-enyl.yml | 2 +- input/reference_sets/main/Cycloprop-2-enyl.yml | 2 +- input/reference_sets/main/Cyclopropene.yml | 4 ++-- input/reference_sets/main/Cyclopropenylidene.yml | 4 ++-- input/reference_sets/main/Dibromine.yml | 4 ++-- input/reference_sets/main/Dibromophosgene.yml | 4 ++-- input/reference_sets/main/Dichlorine.yml | 2 +- input/reference_sets/main/Dichloromethyl.yml | 2 +- input/reference_sets/main/Dichloromethylene.yml | 4 ++-- input/reference_sets/main/Diethyl sulfoxide.yml | 2 +- input/reference_sets/main/Difluorine.yml | 2 +- input/reference_sets/main/Difluoromethylene.yml | 2 +- input/reference_sets/main/Difluorophosgene.yml | 2 +- input/reference_sets/main/Dimethyl ether.yml | 2 +- input/reference_sets/main/Dimethyl sulfate.yml | 2 +- input/reference_sets/main/Dimethyl sulfoxide.yml | 4 ++-- input/reference_sets/main/Dimethylamine.yml | 2 +- input/reference_sets/main/Dinitrogen trioxide.yml | 2 +- input/reference_sets/main/Dinitrogen.yml | 2 +- input/reference_sets/main/Dioxidanide.yml | 2 +- input/reference_sets/main/Ethanedithioamide.yml | 2 +- input/reference_sets/main/Ethanethiol.yml | 2 +- input/reference_sets/main/Ethyl acetate.yml | 2 +- input/reference_sets/main/Ethyl bromide.yml | 2 +- input/reference_sets/main/Ethyl methyl sulfite.yml | 2 +- input/reference_sets/main/Ethyl propyl sulfide.yml | 4 ++-- input/reference_sets/main/Ethylbenzene.yml | 2 +- input/reference_sets/main/Ethylenediamine.yml | 4 ++-- input/reference_sets/main/Ethylidene.yml | 2 +- input/reference_sets/main/Ethylidyne.yml | 4 ++-- input/reference_sets/main/Ethynol anion.yml | 2 +- input/reference_sets/main/Fluorodioxidanyl.yml | 2 +- input/reference_sets/main/Fluoroethane.yml | 4 ++-- input/reference_sets/main/Fluoroformyl.yml | 4 ++-- input/reference_sets/main/Formaldehyde.yml | 6 +++--- input/reference_sets/main/Formate.yml | 2 +- input/reference_sets/main/Formic acid.yml | 2 +- input/reference_sets/main/Glyoxal.yml | 2 +- input/reference_sets/main/Hydrazine.yml | 2 +- input/reference_sets/main/Hydrogen bromide.yml | 2 +- input/reference_sets/main/Hydrogen cyanide.yml | 4 ++-- input/reference_sets/main/Hydrogen fluoride.yml | 2 +- input/reference_sets/main/Hydrogen peroxide.yml | 4 ++-- input/reference_sets/main/Hydroxide.yml | 4 ++-- input/reference_sets/main/Hydroxyformyl.yml | 2 +- input/reference_sets/main/Hydroxymethylene.yml | 2 +- input/reference_sets/main/Hypobromite.yml | 2 +- input/reference_sets/main/Hypobromous acid.yml | 4 ++-- input/reference_sets/main/Hypochlorous acid.yml | 2 +- input/reference_sets/main/Iminomethyl.yml | 2 +- input/reference_sets/main/Isobutene.yml | 2 +- input/reference_sets/main/Isocyanic acid.yml | 2 +- input/reference_sets/main/Malononitrile.yml | 4 ++-- input/reference_sets/main/Metadifluorobenzene.yml | 2 +- input/reference_sets/main/Methane.yml | 2 +- input/reference_sets/main/Methanol.yml | 2 +- input/reference_sets/main/Methoxyacetonitrile.yml | 2 +- input/reference_sets/main/Methyl formate.yml | 2 +- input/reference_sets/main/Methyl hydroperoxide.yml | 2 +- input/reference_sets/main/Methyl nitrite.yml | 4 ++-- input/reference_sets/main/Methyl propyl ether.yml | 2 +- input/reference_sets/main/Methylamidogen anion.yml | 2 +- input/reference_sets/main/Methylamidogen.yml | 4 ++-- input/reference_sets/main/Methyleneamidogen.yml | 4 ++-- input/reference_sets/main/Methylidyne.yml | 2 +- input/reference_sets/main/Methylperoxy.yml | 2 +- input/reference_sets/main/Nitrate.yml | 4 ++-- input/reference_sets/main/Nitric oxide.yml | 2 +- input/reference_sets/main/Nitrobenzene.yml | 2 +- input/reference_sets/main/Nitrosyl chloride.yml | 2 +- input/reference_sets/main/Nitroxyl.yml | 2 +- input/reference_sets/main/Octasulfur.yml | 2 +- input/reference_sets/main/Oxirane.yml | 2 +- input/reference_sets/main/Oxomethylium.yml | 2 +- input/reference_sets/main/Oxygen difluoride.yml | 2 +- input/reference_sets/main/Peroxyhypochlorous acid.yml | 2 +- input/reference_sets/main/Phenyl.yml | 2 +- input/reference_sets/main/Phenylethene.yml | 2 +- input/reference_sets/main/Phosgene.yml | 2 +- input/reference_sets/main/Piperidine.yml | 2 +- input/reference_sets/main/Propadienylidene.yml | 2 +- input/reference_sets/main/Propane.yml | 4 ++-- input/reference_sets/main/Propionaldehyde.yml | 2 +- input/reference_sets/main/Propylene oxide.yml | 4 ++-- input/reference_sets/main/Pyridine.yml | 4 ++-- input/reference_sets/main/Pyrrolidine.yml | 2 +- input/reference_sets/main/Succinic acid.yml | 2 +- input/reference_sets/main/Succinonitrile.yml | 2 +- input/reference_sets/main/Sulfanyl.yml | 2 +- input/reference_sets/main/Sulfur trioxide.yml | 2 +- input/reference_sets/main/Sulfuric acid.yml | 2 +- input/reference_sets/main/Tetrachloromethane.yml | 2 +- input/reference_sets/main/Tetrafluoroethylene.yml | 2 +- input/reference_sets/main/Tetrafluoromethane.yml | 4 ++-- input/reference_sets/main/Tetrahydro-2-methylthiophene.yml | 2 +- input/reference_sets/main/Tetrahydro-2H-pyran.yml | 2 +- input/reference_sets/main/Tetrahydrofuran.yml | 6 +++--- input/reference_sets/main/Thietane.yml | 2 +- input/reference_sets/main/Trifluoromethyl.yml | 2 +- input/reference_sets/main/Trioxidane.yml | 2 +- input/reference_sets/main/Trioxidanyl.yml | 2 +- input/reference_sets/main/Vinyl anion.yml | 2 +- input/reference_sets/main/Vinyl chloride.yml | 6 +++--- input/reference_sets/main/Vinyl ether.yml | 2 +- input/reference_sets/main/Vinyl.yml | 2 +- input/reference_sets/main/cyclohexene.yml | 2 +- input/reference_sets/main/iso-Butyl.yml | 4 ++-- input/reference_sets/main/n-Propyl benzene.yml | 2 +- input/reference_sets/main/neo-Pentane.yml | 2 +- input/reference_sets/main/o-Benzyne.yml | 2 +- 188 files changed, 238 insertions(+), 238 deletions(-) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 204c9d47ee..6397032eaf 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -317,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 50.289303850528505 + value: 50.2893038505285 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 3034372349..b1443a5f75 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -898,7 +898,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.286444347390862 + value: -28.286444347390855 class: ThermoData xyz_dict: coords: @@ -1007,7 +1007,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.980621353724995 + value: -19.980621353724988 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index 1129e02128..0f46c2cc4d 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -685,7 +685,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.69928943514843 + value: -17.699289435148422 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index 80c80e1f6a..5a7ee1d2c6 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -823,7 +823,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -66.74049662911642 + value: -66.74049662911641 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index 937d25e96a..a78cc7086a 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -823,7 +823,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.18762283161501 + value: -24.187622831615002 class: ThermoData xyz_dict: coords: @@ -1001,7 +1001,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.309288572178083 + value: -30.30928857217808 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 0f60d8a7f4..4fb75275cf 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -963,7 +963,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.1998821962695967 + value: -3.1998821962695976 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index bcca3fe080..2ad6f1077c 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -502,7 +502,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.20274891394903 + value: 60.202748913949016 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index 4dfb9c0f40..0c98f8c467 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -1065,7 +1065,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.172471765631407 + value: -30.172471765631414 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 6660317784..3c18b03e1f 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -1065,7 +1065,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -68.52614495048951 + value: -68.52614495048954 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index 72423a819a..9b963771d5 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -833,7 +833,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.486753627029064 + value: -24.486753627029056 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index 261b449614..3854c20de2 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -685,7 +685,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.761311796191634 + value: -57.76131179619162 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index 9ee5483519..a63ad29959 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -322,7 +322,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 124.33325547278571 + value: 124.33325547278568 class: ThermoData xyz_dict: coords: @@ -454,7 +454,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 122.41009465686274 + value: 122.41009465686277 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index 86b63babd9..4c37a312e6 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -501,7 +501,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.966158083536413 + value: -30.966158083536406 class: ThermoData xyz_dict: coords: @@ -555,7 +555,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.000941929642124 + value: -31.00094192964213 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 3a996efa7c..d77ea5779e 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -555,7 +555,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -118.89015132484488 + value: -118.89015132484491 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index 17b7bd35c6..841082b4d9 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -91.84323646703923 + value: -91.84323646703922 class: ThermoData xyz_dict: coords: @@ -409,7 +409,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -83.76508600894311 + value: -83.76508600894309 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index fef04fa514..4a9e66e87b 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -681,7 +681,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -94.88493486593399 + value: -94.88493486593396 class: ThermoData xyz_dict: coords: @@ -963,7 +963,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -89.51898423345467 + value: -89.5189842334547 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index d30aa50604..30a2900086 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -545,7 +545,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.766437138873334 + value: -7.766437138873333 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index 836c2b6d1f..644dfe8580 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -823,7 +823,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.054645697058024 + value: -8.054645697058021 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 979518b94f..59f1d5a44b 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -283,7 +283,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.121563380455356 + value: -6.121563380455354 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index a159ef476c..cb7592ca50 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -963,7 +963,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -79.79573872010978 + value: -79.79573872010981 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index 1f348cc925..b1e457c0cb 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.8917087296856 + value: 54.89170872968558 class: ThermoData xyz_dict: coords: @@ -497,7 +497,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.57146354047796 + value: 58.57146354047794 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index a32c5ba42e..de8f00e3c6 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -652,7 +652,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.9866086323283 + value: -23.986608632328295 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index b26d7c030c..17c6a6b6e1 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -547,7 +547,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.80320294453331 + value: 51.8032029445333 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index 40477bb767..c10a7e24a5 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -611,7 +611,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -111.80515296100491 + value: -111.80515296100488 class: ThermoData xyz_dict: coords: @@ -759,7 +759,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -117.21302920448957 + value: -117.21302920448956 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index d2ff10eeb3..00cd5d1e3a 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -1057,7 +1057,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.967661070104974 + value: -28.96766107010497 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index c74b8a1542..95bb7bec66 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -869,7 +869,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.72433987923736 + value: 20.724339879237352 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index 0b62a66199..1d8216b31a 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -555,7 +555,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.040785354157755 + value: 45.04078535415777 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index 529c11d48e..1af9727a1b 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -252,7 +252,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.7412451645142 + value: -56.74124516451418 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index 7632089ded..fa4b7cd922 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -823,7 +823,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.46739422723781 + value: -26.467394227237804 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 39d4ea93b4..1420ce9907 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 114.66128713327785 + value: 114.66128713327782 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 56be02099b..6efecd12b4 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -777,7 +777,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.662014680091524 + value: -37.66201468009151 class: ThermoData xyz_dict: coords: @@ -861,7 +861,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.45265230103884 + value: -38.45265230103885 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index de6b63cfde..697469f63b 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -502,7 +502,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.532732460649411 + value: -4.5327324606494095 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index d1e7fbd932..e3b082036f 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -963,7 +963,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.65212947657881 + value: -19.652129476578818 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index 72f23b6e8c..a26122b5c4 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -912,7 +912,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.045860224560098 + value: -27.045860224560105 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index 60468b35e8..448bd10e8b 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -753,7 +753,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.396344098840714 + value: -45.3963440988407 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index 552de3f37b..1f7b75145b 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -753,7 +753,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.66909961594942 + value: -47.669099615949406 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index 8ef0ef8d89..25634b781d 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -912,7 +912,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.497245958092495 + value: -30.497245958092503 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index 9e1c15d617..3e1fafb958 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -685,7 +685,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.655122753928122 + value: 7.655122753928124 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index 0e74a74376..bbb01d375c 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -537,7 +537,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.09031454040868 + value: -31.090314540408674 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index a83ed6d4a1..dbd85db5e8 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -685,7 +685,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -62.06507101989418 + value: -62.06507101989416 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index 23d71942d0..7d8d59eaf7 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -963,7 +963,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.965776782844806 + value: -61.96577678284482 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index 38e877074b..6b830d437e 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -1065,7 +1065,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.1129956568084 + value: -13.112995656808403 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index c58a40befc..9f49d75255 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -708,7 +708,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.077669062283653 + value: 6.077669062283655 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index 7465ea8be7..31e9a51f24 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -463,7 +463,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.2292246917350935 + value: -5.229224691735093 class: ThermoData xyz_dict: coords: @@ -611,7 +611,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.649847380522539 + value: 10.649847380522536 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index ead537ba66..7733145618 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -777,7 +777,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.355196678 + value: -28.355196677999995 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index 91ff32967a..a989b1632b 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -465,7 +465,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.15549447616661 + value: -57.155494476166595 class: ThermoData xyz_dict: coords: @@ -657,7 +657,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -50.03271332062824 + value: -50.032713320628254 class: ThermoData xyz_dict: coords: @@ -721,7 +721,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.22016436201517 + value: -53.220164362015154 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 8b53e2a45e..09f3791203 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -547,7 +547,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 59.41057432124033 + value: 59.41057432124032 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index 71d740abf2..972a48792b 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -429,7 +429,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.619152752461657 + value: -7.619152752461655 class: ThermoData xyz_dict: coords: @@ -488,7 +488,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.624020760056332 + value: -7.6240207600563314 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index 3bdee3f919..de341e1447 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -555,7 +555,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -102.08825680120295 + value: -102.08825680120297 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index 8e0898e20d..a6b3ee8355 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -553,7 +553,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.000227725539496 + value: -61.00022772553949 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 314117782b..06920a5809 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -410,7 +410,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.5150707758855426 + value: -2.5150707758855417 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index f9beec0b96..a2edb93a1b 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -330,7 +330,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.823945401239826 + value: 45.82394540123981 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 8b609b989a..e5fc7e2c9d 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -363,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 156.20909634405734 + value: 156.2090963440573 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index 742a211634..7c0c218e84 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -609,7 +609,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.662400557749976 + value: -32.66240055774996 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index 24174a188d..57f99b435f 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -611,7 +611,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.356576592131685 + value: 16.356576592131677 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index d6a8529e9d..c76b718976 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -609,7 +609,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.21074511029471 + value: 7.210745110294709 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index e42f5745b6..132f312ae4 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -153,7 +153,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.8744371672152305 + value: 4.874437167215232 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index a21dd7509a..9d3dc6d96c 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -285,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -106.27915223350765 + value: -106.27915223350762 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index e833be2e21..b7657ef3ed 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -129,7 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.769904725673644 + value: -25.76990472567364 class: ThermoData xyz_dict: coords: @@ -207,7 +207,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.857486028772104 + value: -11.857486028772101 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index d913aeb163..f49217295e 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.056379586733424 + value: -30.056379586733417 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index fecb148a29..9301b8fee7 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -453,7 +453,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -145.7884738925355 + value: -145.78847389253556 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index 9839762e92..67cd3bc79d 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -271,7 +271,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.59127716647093 + value: -42.59127716647092 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 0298f07b98..6b72b1edc6 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -225,7 +225,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.697757435442695 + value: -12.697757435442691 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index e45819efdb..04d7467992 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -202,7 +202,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.329571845837954 + value: 26.329571845837947 class: ThermoData xyz_dict: coords: @@ -226,7 +226,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.111751191317424 + value: 27.11175119131743 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 4ec8c9c3c8..cde4c1ae4b 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -447,7 +447,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.438194582736415 + value: -28.438194582736408 class: ThermoData xyz_dict: coords: @@ -609,7 +609,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.23165217869845 + value: -28.231652178698443 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index 6cb3e7d9bb..0e51f3a46c 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -324,7 +324,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.89937410901211 + value: -28.899374109012108 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index b8365484e2..575b87eaf1 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -243,7 +243,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.87311493929326 + value: -5.873114939293259 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index 9fd1b91a59..d92f4716fc 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -363,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.97792773156147 + value: -17.97792773156146 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index 8fdd342e2c..d4b8c45839 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -250,7 +250,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.15766297931447 + value: 25.157662979314463 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 44f31bad66..e552afc79c 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -300,7 +300,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 75.62658227822203 + value: 75.62658227822206 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index 5f67995cc9..263f783db7 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -363,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -169.687549819706 + value: -169.68754981970594 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index aefd061fca..6dc48c8144 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -385,7 +385,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.195440347026028 + value: -6.195440347026027 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index 80ae77c0c7..57201ab020 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -225,7 +225,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.251236992774404 + value: 14.2512369927744 class: ThermoData xyz_dict: coords: @@ -249,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.266783614824767 + value: 13.26678361482477 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 4f137fc920..81024d31ae 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -1065,7 +1065,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.021728290338572 + value: -30.02172829033858 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index b67e92e91a..c559796d45 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -1014,7 +1014,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.25367225338229 + value: -57.253672253382305 class: ThermoData xyz_dict: coords: @@ -1113,7 +1113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.384758775096756 + value: -61.38475877509674 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index fc8cfc078e..594cc9d98a 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -639,7 +639,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.272487600813424 + value: 30.272487600813417 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 78a05d5afc..0eb434cd5f 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -823,7 +823,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.264827493396204 + value: -16.264827493396197 class: ThermoData xyz_dict: coords: @@ -912,7 +912,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.952542590899842 + value: -17.95254259089985 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index 2f850be96b..58dbcc852d 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -869,7 +869,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.338181281389947 + value: -16.33818128138994 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index 63da0a08bc..da049cba37 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -410,7 +410,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 123.0199680655326 + value: 123.01996806553257 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 71f665897f..861b8c8285 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -454,7 +454,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 112.92334268743913 + value: 112.92334268743916 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index 26ef59a596..700cc50143 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -357,7 +357,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.428908694685724 + value: 61.42890869468571 class: ThermoData xyz_dict: coords: @@ -455,7 +455,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 67.42266621662463 + value: 67.4226662166246 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index f1337df7af..7c0b48d90e 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -363,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 116.2206190796862 + value: 116.22061907968617 class: ThermoData xyz_dict: coords: @@ -402,7 +402,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 114.23902380081722 + value: 114.23902380081725 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index 87dd076bcf..0f47af2283 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.737656096055252 + value: 7.737656096055251 class: ThermoData xyz_dict: coords: @@ -81,7 +81,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.242114170708947 + value: 7.242114170708946 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index 030d42edbc..86867b6f91 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -113,7 +113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.26432399884167 + value: -39.26432399884166 class: ThermoData xyz_dict: coords: @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.102474562351713 + value: -29.102474562351706 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index 635a9f1e3b..e57e5b1945 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -225,7 +225,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.0182022816860314 + value: 1.018202281686031 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index fd4934829b..29d06f7cbc 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -352,7 +352,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.935588357446317 + value: 20.935588357446324 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 32dc4969db..6fc0cad771 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -271,7 +271,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.67457512114242 + value: 53.674575121142404 class: ThermoData xyz_dict: coords: @@ -300,7 +300,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.50391910507798 + value: 52.503919105078 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index adeb237daf..f91569f713 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -681,7 +681,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.132332901909635 + value: -61.13233290190963 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 4bdfe9bff6..c74df86dfc 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -225,7 +225,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.8040547936523688 + value: 1.8040547936523683 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index c61ef947f9..28557f624e 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -300,7 +300,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.922490787985495 + value: -47.92249078798551 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 824f240ac9..876cf3910c 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -249,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -152.52617834486898 + value: -152.52617834486895 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index c26433a465..8c8b9e68da 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -606,7 +606,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.309123341081566 + value: -41.30912334108158 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index f7409791f3..67c1349a95 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -573,7 +573,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -169.25210262004424 + value: -169.25210262004418 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index ad120391cf..b1b62699be 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -593,7 +593,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.6006523915174 + value: -38.60065239151739 class: ThermoData xyz_dict: coords: @@ -657,7 +657,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.926395709520335 + value: -38.92639570952035 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 4e2a8d34f3..dabfc087d1 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -593,7 +593,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.3370266424553316 + value: -0.3370266424553315 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index fd7621742a..77d2848c68 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -363,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.560125973767068 + value: 20.56012597376706 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index 3e8961fa24..3a76713432 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -201,7 +201,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.9468548091695408 + value: -0.9468548091695406 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index c3a3e8eb90..69a78819f6 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -300,7 +300,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.21154953436555 + value: -20.211549534365556 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 932a05d4a3..ddd92f0e24 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -657,7 +657,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.470032514744764 + value: 11.470032514744767 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index e47ada6d1a..090a972d01 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -606,7 +606,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.647603508804034 + value: -14.647603508804037 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index 2ab6438dab..41fd2e6d28 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -777,7 +777,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -103.87754525383095 + value: -103.87754525383092 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index 0b35ee5186..fd0c3f595d 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -339,7 +339,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.44323348146482 + value: -13.443233481464823 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 2194435fa4..26b9e77626 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -912,7 +912,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -123.7181615198135 + value: -123.71816151981353 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index d8a5a6ba21..acff508b9a 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -961,7 +961,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.565808291383522 + value: -27.565808291383515 class: ThermoData xyz_dict: coords: @@ -1065,7 +1065,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.619716567439983 + value: -28.61971656743999 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index adf9b30fff..2f1e4673f0 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -753,7 +753,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.201915132270493 + value: -16.20191513227049 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index 15f049aa2c..2db271aee4 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -537,7 +537,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.185171823858432 + value: -7.18517182385843 class: ThermoData xyz_dict: coords: @@ -759,7 +759,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.8233840217512359 + value: 0.8233840217512362 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index b25b4cb73e..f3f7b1d729 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -410,7 +410,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 85.79962844640666 + value: 85.79962844640664 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index bd28704084..241c51436c 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -286,7 +286,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 118.01071921883323 + value: 118.0107192188332 class: ThermoData xyz_dict: coords: @@ -403,7 +403,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 119.449252857686 + value: 119.44925285768603 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index da77457b0d..279ee08de9 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -283,7 +283,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.985319309162506 + value: -12.985319309162502 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index 8fec2cd00c..01120acbdb 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -214,7 +214,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 85.46418637991839 + value: 85.46418637991836 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index b4fce1fd1c..6dfc379620 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -231,7 +231,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.75804993852654 + value: -61.758049938526526 class: ThermoData xyz_dict: coords: @@ -393,7 +393,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -68.12501007266398 + value: -68.12501007266395 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index 5955aad8a6..8e220e6217 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -243,7 +243,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -46.15117125342304 + value: -46.15117125342303 class: ThermoData xyz_dict: coords: @@ -301,7 +301,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.49663179409792 + value: -44.49663179409794 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 1c79c9c2fc..188fa5bc47 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -283,7 +283,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.378781148316897 + value: -28.37878114831689 class: ThermoData xyz_dict: coords: @@ -317,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.748174104913694 + value: -25.748174104913687 class: ThermoData xyz_dict: coords: @@ -351,7 +351,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.050941072969987 + value: -26.050941072969994 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 5f9428a8b6..b5a8524712 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -317,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -113.20850058553627 + value: -113.20850058553624 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index 0c34904e32..55a251af6a 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -402,7 +402,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.04111431078448 + value: -90.04111431078451 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index 3b6930c1f7..789fea7b16 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.232226118372054 + value: -57.23222611837204 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index 0a9dfa4f55..961990dcbb 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -409,7 +409,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.031275104457556 + value: 28.03127510445755 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index 2cff4ce326..f9a9733e44 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -153,7 +153,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.5419100823189185 + value: -6.54191008231892 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index 1036a2e81f..1ec4020568 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -213,7 +213,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.585874535043722 + value: 30.585874535043715 class: ThermoData xyz_dict: coords: @@ -271,7 +271,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.84610548257085 + value: 30.846105482570845 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 23c44d32a2..668154e945 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -177,7 +177,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -66.4161061399919 + value: -66.41610613999188 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index dd0dda2afb..b5b7474870 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -317,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.03810879135849 + value: -29.038108791358482 class: ThermoData xyz_dict: coords: @@ -351,7 +351,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.774354898258885 + value: -28.774354898258892 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 0a5e65cc83..57480f4f58 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -249,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.90622293666071 + value: -32.906222936660726 class: ThermoData xyz_dict: coords: @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.30148906114386 + value: -30.301489061143858 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index e84765b16f..ee65450724 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -318,7 +318,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.78475234341397 + value: -42.784752343413956 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index dbeea028e9..6f05542eac 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -351,7 +351,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.94090102583841 + value: 25.940901025838418 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index 72236cc31b..be720a5f3b 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -153,7 +153,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.90854268503184 + value: -24.908542685031847 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index 3ffb14b148..de73016f88 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -155,7 +155,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.305300680732088 + value: -13.305300680732085 class: ThermoData xyz_dict: coords: @@ -184,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.70386946640133 + value: -12.703869466401333 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index b0a050c454..7541aa217c 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -300,7 +300,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.434550413402595 + value: -15.434550413402599 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index 950682adc4..563f266460 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -250,7 +250,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 67.10630978531934 + value: 67.10630978531933 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index 1e2bb5e76f..c446aaa00c 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -759,7 +759,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.8229417016742433 + value: -3.822941701674244 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 0efd8dfe80..68a85cc434 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -283,7 +283,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.25800698622967 + value: -28.258006986229663 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index 9b08b84195..4c749b74d9 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -504,7 +504,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.90119011561621 + value: 57.901190115616224 class: ThermoData xyz_dict: coords: @@ -553,7 +553,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 53.82587191605466 + value: 53.825871916054645 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index 3a45817a92..0a4a97a04d 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -685,7 +685,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -77.44399279463447 + value: -77.44399279463444 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index 144e76fea4..adcaf62179 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -402,7 +402,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.513955387420307 + value: -14.51395538742031 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 0ca3709d6f..f47da655be 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -453,7 +453,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.18521242078857 + value: -45.18521242078858 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index d0c2d9c285..a1bf8abe07 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -721,7 +721,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.665925348475145 + value: -13.665925348475142 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index 5c0ae25c65..8baabd592d 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -555,7 +555,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -85.41988943522328 + value: -85.41988943522331 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index bc15910a34..c63cacc0cb 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -504,7 +504,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.292848636909717 + value: -27.292848636909724 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index c68415da5e..5549ec43dd 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -455,7 +455,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.49460356273401 + value: -13.494603562734007 class: ThermoData xyz_dict: coords: @@ -504,7 +504,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.435669214413817 + value: -13.43566921441382 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index 3eb29f9fb4..2dd4506bd2 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -823,7 +823,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.80724010466796 + value: -53.807240104667954 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index 38164b3eb3..d2ab5f85dc 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.49256932334395 + value: 29.492569323343943 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index 52529e71c9..51efdff5d5 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -322,7 +322,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.043650721184704 + value: 43.04365072118469 class: ThermoData xyz_dict: coords: @@ -454,7 +454,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.445307205337 + value: 45.445307205337016 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index 71a50a0249..6bef930ae2 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -284,7 +284,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.064605898859234 + value: 55.06460589885922 class: ThermoData xyz_dict: coords: @@ -318,7 +318,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.46238406759431 + value: 57.46238406759429 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 88adbf3c0d..f4ecd0fab8 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -250,7 +250,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 141.5536261065379 + value: 141.55362610653796 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index 4574ec7ece..419773db81 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -454,7 +454,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.282680569213729 + value: 4.2826805692137295 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index 274c83a14e..1cedff4804 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -317,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -74.42712736635995 + value: -74.42712736635993 class: ThermoData xyz_dict: coords: @@ -351,7 +351,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -73.34834169317719 + value: -73.34834169317722 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index dbd81c4ff8..a8e416748b 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -250,7 +250,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.118330821258887 + value: 22.118330821258894 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index 03eb4d0723..b5eb7573ee 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -861,7 +861,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.0147842113993315 + value: 6.014784211399333 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index 9fe8a061c9..f1a59f7267 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -300,7 +300,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.914409009479499 + value: 13.914409009479503 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index 89c6de6bc8..ed8bd3a1c0 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -318,7 +318,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.04942584807567 + value: 18.049425848075664 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 9c5665e79e..8cb98f6f3a 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -393,7 +393,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.118058177395255 + value: -36.11805817739525 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index 80c55dab23..c1f50c653e 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -504,7 +504,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.51385170136657 + value: -12.513851701366574 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index cf7746ba16..27c200c24f 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -271,7 +271,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 197.42911689451267 + value: 197.42911689451262 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index da4e41e673..a9552057da 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -271,7 +271,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.593236594674151 + value: 7.593236594674149 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index 85efe7f4da..eed1cfa20a 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -249,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.901333260443573 + value: 3.901333260443572 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index d5baff98ec..29a8b707c2 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -709,7 +709,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 72.29262562758518 + value: 72.29262562758521 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 5b14efa757..631a05eb99 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -869,7 +869,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.026430160195513 + value: 31.026430160195506 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 5fd829b663..1e35d690f8 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -317,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.673135915236486 + value: -53.67313591523647 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 9d55c4b5d0..5732858ca6 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -1113,7 +1113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.554192313562558 + value: -15.554192313562554 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index e3578553b0..92349590fe 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -402,7 +402,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 128.01814527668648 + value: 128.01814527668654 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index 234ca923a1..9ab76a6818 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -570,7 +570,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.991275365397463 + value: -25.991275365397456 class: ThermoData xyz_dict: coords: @@ -708,7 +708,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.292028383909685 + value: -22.29202838390969 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index 03377a5791..352a6508a3 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -657,7 +657,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.36966162036181 + value: -44.369661620361825 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index 0657913ba4..409522bfb7 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -529,7 +529,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.682755222616215 + value: -26.68275522261621 class: ThermoData xyz_dict: coords: @@ -721,7 +721,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.696538123354127 + value: -25.696538123354124 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index 46807a95d8..3052875c7b 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -639,7 +639,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.304972486172332 + value: 30.304972486172325 class: ThermoData xyz_dict: coords: @@ -708,7 +708,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.23896274040126 + value: 27.238962740401263 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index a2b91f86c9..fd89c3ecd6 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -693,7 +693,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.2921584259970313 + value: 1.292158425997031 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index 8bce463258..fd05a08793 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -609,7 +609,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -206.40448287331714 + value: -206.40448287331708 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index 8ce52d3e52..52e1296ffd 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -657,7 +657,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.88214285226265 + value: 46.88214285226266 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index 6604b37ca4..e9ef7ce1eb 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -202,7 +202,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.329362357936713 + value: 28.329362357936706 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index c7c95e046b..04c28bdec4 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -351,7 +351,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -98.52544791702155 + value: -98.52544791702152 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index 4ca2b6d6a9..f8b6a811a1 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -455,7 +455,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -175.31489692784922 + value: -175.3148969278492 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index 78ea0d65ac..ab114fa0fc 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -402,7 +402,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.446605772945535 + value: -23.446605772945542 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index ee2054f1dd..652d14f8fc 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -175.6209286903141 + value: -175.62092869031406 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index ca7ea78356..3bb59cd729 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -363,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -223.220635230758 + value: -223.22063523075795 class: ThermoData xyz_dict: coords: @@ -402,7 +402,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -223.49504413506287 + value: -223.49504413506293 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index d1d507cab6..fd95c7ac72 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -1057,7 +1057,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.748043843220795 + value: -26.74804384322079 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index be10ca5df7..583659313c 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -869,7 +869,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -52.10120287335682 + value: -52.101202873356804 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index f9ab0b4483..023fc3364b 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -573,7 +573,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -50.02800949090944 + value: -50.028009490909426 class: ThermoData xyz_dict: coords: @@ -731,7 +731,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -42.34449807932546 + value: -42.34449807932545 class: ThermoData xyz_dict: coords: @@ -810,7 +810,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.46125211107091 + value: -43.46125211107093 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index 7467cb7ebe..0f1ce68549 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -657,7 +657,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.682607103397899 + value: 8.6826071033979 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index 8ad1b098f9..01e40cd3d9 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -352,7 +352,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -114.07757106740164 + value: -114.07757106740166 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 32f3b80c54..a990176d8f 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -285,7 +285,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.639115863519304 + value: -15.6391158635193 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index 2c489a5651..6dee22d9fe 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -284,7 +284,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.061087874289291 + value: 6.06108787428929 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index dc656ce000..0792cb1f7f 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -402,7 +402,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.88208515152434 + value: 52.88208515152436 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index 0f5d97a830..18ef3beff7 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.2441641103999802 + value: -0.24416411039998015 class: ThermoData xyz_dict: coords: @@ -409,7 +409,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.411403723603654 + value: 5.4114037236036525 class: ThermoData xyz_dict: coords: @@ -453,7 +453,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.625532817901634 + value: 4.625532817901636 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index a2ab3a14f1..493d4ea45c 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -708,7 +708,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.888297983200298 + value: -4.8882979832002995 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index eeb53f04fb..3db0cc9a9b 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -403,7 +403,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 70.2125397590798 + value: 70.21253975907982 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 7281a89f88..ba355b97cc 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -681,7 +681,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.538031739069353 + value: -13.53803173906935 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index b22b66f895..22da41a93f 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -574,7 +574,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.863235040008497 + value: 12.863235040008496 class: ThermoData xyz_dict: coords: @@ -811,7 +811,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.169460128757873 + value: 18.16946012875788 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index 44362577fc..202cbd1772 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -980,7 +980,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.8724756562429209 + value: -0.8724756562429207 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 790ba6f18d..bb2208cd35 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -717,7 +717,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.7375294191702 + value: -36.73752941917019 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index c6a59d5eaf..e93985a2c2 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -593,7 +593,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 104.56701945687074 + value: 104.56701945687071 class: ThermoData xyz_dict: coords: From 41eb5b974aaa18529fd1306dd51b087995a64f9e Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 29 Sep 2021 18:17:49 -0400 Subject: [PATCH 69/75] AECs including Li for wb97xd3/def2tzvp --- input/quantum_corrections/data.py | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 82fcf321c1..72b77b167e 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -219,6 +219,29 @@ 'Br': -2573.9713149056824 }, + "LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem')": { + 'H': -0.5001397277378, + 'Li': -7.482264859588833, + 'C': -37.849207861695604, + 'N': -54.58737555340391, + 'O': -75.0739353419489, + 'F': -99.7384267078528, + 'S': -398.10042820334996, + 'Cl': -460.1341580195541, + 'Br': -2574.175339575547 + }, + + "LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": { + 'H': -0.49516021903680546, + 'C': -37.833878658169624, + 'N': -54.541699219144505, + 'O': -75.01524900146931, + 'F': -99.65948092488345, + 'S': -397.97912317555034, + 'Cl': -459.9963616463421, + 'Br': -2575.1192984500663 + }, + # cbs-qb3 and cbs-qb3-paraskevas have the same corrections "LevelOfTheory(method='cbsqb3',software='gaussian')": { 'H': -0.499818 + SOC['H'], 'N': -54.520543 + SOC['N'], 'O': -74.987624 + SOC['O'], From 0cd27ea21da327fb3b3dbbad988d54e43251bcb0 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 29 Sep 2021 18:18:26 -0400 Subject: [PATCH 70/75] AECs including Li for ccsd(t)f12/ccpvdzf12 --- input/quantum_corrections/data.py | 15 +++++++++++---- 1 file changed, 11 insertions(+), 4 deletions(-) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 72b77b167e..ba372f8823 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -303,10 +303,17 @@ }, # We are assuming that SOC is included in the Bond Energy Corrections - "LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')": { - 'H': -0.499811124128, 'N': -54.526406291655, 'O': -74.995458316117, - 'C': -37.788203485235, 'S': -397.663040369707 - }, + + "LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')": { + 'H': -0.5000661101027939, + 'Li': -7.432035855815204, + 'C': -37.78408124102734, + 'N': -54.52312161024411, + 'O': -74.99317732030451, + 'F': -99.6509822474291, + 'S': -397.66253080739585, + 'Cl': -459.68886182498704 + }, "LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')": { 'H': -0.499946213243, 'N': -54.53000909621, 'O': -75.004127673424, From e9decb27bf5aa27fad55a1aee02edf4be357a345 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 29 Sep 2021 18:18:57 -0400 Subject: [PATCH 71/75] BDEs including Li for wb97xd3/def2tzvp --- input/quantum_corrections/data.py | 52 +++++++++++++++++++++++++++++++ 1 file changed, 52 insertions(+) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index ba372f8823..9a4e722793 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -1166,6 +1166,58 @@ 'O=S': -2.1776302846961637, 'S-S': 0.14292519243155768, 'S=S': -3.3100912737119246 + + "LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem')": { + 'Br-Br': 2.9096550001009387, + 'Br-C': 0.8592675618680481, + 'Br-Cl': 1.5245547247675681, + 'Br-F': 3.2753126511073614, + 'Br-H': 2.5103220886226527, + 'Br-Li': -0.24864220550449545, + 'Br-O': -2.4773827783798494, + 'C#C': -7.209816866513801, + 'C#N': -3.41586298496878, + 'C#O': -6.968883330091153, + 'C-C': -0.8614444056543851, + 'C-Cl': -0.4300580843039949, + 'C-F': 2.0073382869923986, + 'C-H': 0.06390034559469764, + 'C-N': 0.7211533088501223, + 'C-O': -1.127662006119026, + 'C-S': -1.1399340018264383, + 'C=C': -3.4156861132340812, + 'C=N': -1.2159947655771626, + 'C=O': -2.5907797037676747, + 'C=S': -3.4172075923548597, + 'Cl-Cl': 0.17317103692834623, + 'Cl-F': 1.5734240871261331, + 'Cl-H': 0.1978643145902481, + 'Cl-Li': -1.6804964132635547, + 'Cl-N': 1.2966633915434702, + 'Cl-O': -1.1545623719240512, + 'Cl-S': -0.30657093499876886, + 'F-F': 2.2594507091911638, + 'F-H': -1.098802512956567, + 'F-Li': -2.3520336052391286, + 'F-O': 0.5400384963164105, + 'F-S': 0.837384749922677, + 'H-H': -0.11140420252333533, + 'H-Li': 2.461514503984155, + 'H-N': 0.6751248289070925, + 'H-O': -1.351533263911874, + 'H-S': 1.064498746853017, + 'Li-O': -1.0621192338158574, + 'N#N': 0.0006168934286477442, + 'N-N': 3.4988148996339716, + 'N-O': 1.5083826373443872, + 'N=N': 2.8995898321093474, + 'N=O': -2.2759867428693505, + 'O-O': -2.209094717623766, + 'O-S': -2.60551578164064, + 'O=O': -9.731758580261866, + 'O=S': -3.4037402216090893, + 'S-S': -1.2638880218262833, + 'S=S': -6.7564087231007335 }, # 'S-H', 'C-S', 'C=S', 'S-S', 'O-S', 'O=S', 'O=S=O' taken from http://hdl.handle.net/1721.1/98155 (both for From 62bea0e56c7ed7be48ee7252174f5d602cd1aafd Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 29 Sep 2021 18:20:19 -0400 Subject: [PATCH 72/75] BACs including Li for ccsd(t)f12/ccpvdzf12//wb97xd3/def2tzvp --- input/quantum_corrections/data.py | 49 ++++++++++++++++++++++++++++++- 1 file changed, 48 insertions(+), 1 deletion(-) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 9a4e722793..f52af6ec01 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -1117,7 +1117,54 @@ 'O=O': -9.953519761276839, 'O=S': -3.4945349305218114, 'S-S': -1.3155402429488239, - 'S=S': -5.848810185696702 + 'S=S': -5.848810185696702, + } + + "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro'))": { + 'C#C': -0.6052322399541471, + 'C#N': -0.15387478974073196, + 'C#O': 1.3495267208804052, + 'C-C': 0.0536069722196344, + 'C-Cl': 0.8003585331756565, + 'C-F': 0.6450072319405792, + 'C-H': 0.009207395529492197, + 'C-N': 0.14113561229529775, + 'C-O': 0.13445986952984515, + 'C-S': 0.4617578885921628, + 'C=C': -0.20352961181824927, + 'C=N': -0.6143240157297127, + 'C=O': 0.09617928664596621, + 'C=S': -0.3816560177733447, + 'Cl-Cl': -0.00253352582685919, + 'Cl-F': 0.7823482937445014, + 'Cl-H': 0.34453790060322476, + 'Cl-Li': -1.8329420878329543, + 'Cl-N': 0.6037290966552381, + 'Cl-O': 0.5265973718675435, + 'Cl-S': 0.6695356031601962, + 'F-F': -0.44673024235798603, + 'F-H': 0.2305208370518841, + 'F-Li': -0.5165640576012862, + 'F-O': -0.44179380938801077, + 'F-S': 1.0855497641398035, + 'H-H': -0.081263220359609, + 'H-Li': 0.6502401162885221, + 'H-N': -0.42298050745494764, + 'H-O': -0.07782240463411677, + 'H-S': 0.8608674008433789, + 'Li-O': 1.6785386020011377, + 'N#N': 0.6821543632646103, + 'N-N': 1.0468810523760115, + 'N-O': -0.01604914203827325, + 'N=N': 0.20059924756816266, + 'N=O': -0.7728086334241352, + 'O-O': -0.713524957040516, + 'O-S': -0.16565416773509592, + 'O=O': -2.6741735681028196, + 'O=S': 0.9395438684125166, + 'S-S': 0.162448613434227, + 'S=S': -0.9512223213246404 + }, "LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem')": { From 25e3c886618861160abff156ed23799d5c8ba4cd Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 29 Sep 2021 18:08:57 -0400 Subject: [PATCH 73/75] add new Reference species involving Li from CCCBDB this includes the CCCBDB data and the calculations for wb97x-d3/def2-tzvp and ccsd(t)f12/ccpvdzf12//wb97x-d3/def2-tzvp the calculations for ccsd(t)f12/ccpvdzf12//wb97x-d3/def2-tzvp for Li2O are commented out because while valid they were not used in the BDE calculation because they create significant disagreement on the Li-O BDE value with LiOH and the LiOH Li-O bond is more similar to expected Li-O bonds of interest --- input/reference_sets/main/Dilithium Oxide.yml | 114 ++++++++++++++++ input/reference_sets/main/Lithium Bromine.yml | 74 ++++++++++ .../reference_sets/main/Lithium Chloride.yml | 108 +++++++++++++++ .../reference_sets/main/Lithium Fluoride.yml | 108 +++++++++++++++ input/reference_sets/main/Lithium Hydride.yml | 108 +++++++++++++++ .../reference_sets/main/Lithium Hydroxide.yml | 126 ++++++++++++++++++ 6 files changed, 638 insertions(+) create mode 100644 input/reference_sets/main/Dilithium Oxide.yml create mode 100644 input/reference_sets/main/Lithium Bromine.yml create mode 100644 input/reference_sets/main/Lithium Chloride.yml create mode 100644 input/reference_sets/main/Lithium Fluoride.yml create mode 100644 input/reference_sets/main/Lithium Hydride.yml create mode 100644 input/reference_sets/main/Lithium Hydroxide.yml diff --git a/input/reference_sets/main/Dilithium Oxide.yml b/input/reference_sets/main/Dilithium Oxide.yml new file mode 100644 index 0000000000..8e8b521e60 --- /dev/null +++ b/input/reference_sets/main/Dilithium Oxide.yml @@ -0,0 +1,114 @@ +RMG_version: 3.1.0 +adjacency_list: | + 1 Li u0 p0 c0 {2,S} + 2 O u0 p2 c0 {1,S} {3,S} + 3 Li u0 p0 c0 {2,S} +calculated_data: + # ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + # : class: CalculatedDataEntry + # thermo_data: + # H298: + # class: ScalarQuantity + # units: kcal/mol + # value: -35.983204118464926 + # class: ThermoData + # xyz_dict: + # coords: + # class: np_array + # object: + # - - -0.0 + # - -0.0002298 + # - 1.61588839 + # - - 0.0 + # - 0.00017235 + # - -3.0e-08 + # - - -0.0 + # - -0.0002298 + # - -1.61588831 + # isotopes: + # - 7 + # - 16 + # - 7 + # symbols: + # - Li + # - O + # - Li + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.34597418576132 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0002411 + - 1.61588149 + - - 0.0 + - 0.00016106 + - -6.93e-06 + - - 0.0 + - -0.00024108 + - -1.61589521 + isotopes: + - 7 + - 16 + - 7 + symbols: + - Li + - O + - Li +charge: 0 +class: ReferenceSpecies +datetime: 2021-09-25 15:51 +default_xyz_chemistry: + basis: def2tzvp + class: LevelOfTheory + method: wb97xd3 + software: qchem +formula: Li2O +inchi: InChI=1/2Li.O/rLi2O/c1-3-2 +inchi_key: XZIUWXMPQBQHMC-UHFFFAOYSA-N +index: 429 +label: Dilithium Oxide +molecular_weight: + class: ScalarQuantity + units: amu + value: 29.881401626166074 +multiplicity: 1 +preferred_reference: CCCBDB +reference_data: + CCCBDB: + class: ReferenceDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kJ/mol + value: -166.94 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.606 + - - 0.0 + - 0.0 + - -1.606 + isotopes: + - 16 + - 7 + - 7 + symbols: + - O + - Li + - Li +smiles: '[Li]O[Li]' diff --git a/input/reference_sets/main/Lithium Bromine.yml b/input/reference_sets/main/Lithium Bromine.yml new file mode 100644 index 0000000000..de50be1c25 --- /dev/null +++ b/input/reference_sets/main/Lithium Bromine.yml @@ -0,0 +1,74 @@ +RMG_version: 3.1.0 +adjacency_list: | + 1 Li u0 p0 c0 {2,S} + 2 Br u0 p3 c0 {1,S} +calculated_data: + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.55107098761214 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 2.01859144 + - - 0.0 + - 0.0 + - -0.17312375 + isotopes: + - 7 + - 79 + symbols: + - Li + - Br +charge: 0 +class: ReferenceSpecies +datetime: 2021-09-25 15:51 +default_xyz_chemistry: + basis: def2tzvp + class: LevelOfTheory + method: wb97xd3 + software: qchem +formula: BrLi +inchi: InChI=1S/BrH.Li/h1H;/q;+1/p-1 +inchi_key: AMXOYNBUYSYVKV-UHFFFAOYSA-M +index: 432 +label: Lithium Bromine +molecular_weight: + class: ScalarQuantity + units: amu + value: 86.84500475011282 +multiplicity: 1 +preferred_reference: CCCBDB +reference_data: + CCCBDB: + class: ReferenceDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kJ/mol + value: -153.97 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 2.1704 + isotopes: + - 7 + - 79 + symbols: + - Li + - Br +smiles: '[Li]Br' diff --git a/input/reference_sets/main/Lithium Chloride.yml b/input/reference_sets/main/Lithium Chloride.yml new file mode 100644 index 0000000000..1f0baa7113 --- /dev/null +++ b/input/reference_sets/main/Lithium Chloride.yml @@ -0,0 +1,108 @@ +RMG_version: 3.1.0 +adjacency_list: | + 1 Li u0 p0 c0 {2,S} + 2 Cl u0 p3 c0 {1,S} +calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.9452605890313 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.7276818055 + - - 0.0 + - 0.0 + - -0.3048850245 + isotopes: + - 7 + - 35 + symbols: + - Li + - Cl + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.09770626360069 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.7274915 + - - 0.0 + - 0.0 + - -0.30507533 + isotopes: + - 7 + - 35 + symbols: + - Li + - Cl +charge: 0 +class: ReferenceSpecies +datetime: 2021-09-25 15:51 +default_xyz_chemistry: + basis: def2tzvp + class: LevelOfTheory + method: wb97xd3 + software: qchem +formula: ClLi +inchi: InChI=1S/ClH.Li/h1H;/q;+1/p-1 +inchi_key: KWGKDLIKAYFUFQ-UHFFFAOYSA-M +index: 431 +label: Lithium Chloride +molecular_weight: + class: ScalarQuantity + units: amu + value: 42.39314218081344 +multiplicity: 1 +preferred_reference: CCCBDB +reference_data: + CCCBDB: + atomization_energy: + class: ScalarQuantity + units: kJ/mol + value: 472.93 + class: ReferenceDataEntry + thermo_data: + H298: + class: ScalarQuantity + uncertainty: 12.6 + uncertainty_type: +|- + units: kJ/mol + value: -195.72 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 2.0207 + isotopes: + - 7 + - 35 + symbols: + - Li + - Cl + zpe: + class: ScalarQuantity + units: kJ/mol + value: 3.8346283324654964 +smiles: '[Li]Cl' diff --git a/input/reference_sets/main/Lithium Fluoride.yml b/input/reference_sets/main/Lithium Fluoride.yml new file mode 100644 index 0000000000..4fa674b5ae --- /dev/null +++ b/input/reference_sets/main/Lithium Fluoride.yml @@ -0,0 +1,108 @@ +RMG_version: 3.1.0 +adjacency_list: | + 1 Li u0 p0 c0 {2,S} + 2 F u0 p3 c0 {1,S} +calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -80.93420076075435 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.1802479025 + - - 0.0 + - 0.0 + - -0.3934159675 + isotopes: + - 7 + - 19 + symbols: + - Li + - F + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -79.09873121311651 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.18030521 + - - 0.0 + - 0.0 + - -0.39335866 + isotopes: + - 7 + - 19 + symbols: + - Li + - F +charge: 0 +class: ReferenceSpecies +datetime: 2021-09-25 15:51 +default_xyz_chemistry: + basis: def2tzvp + class: LevelOfTheory + method: wb97xd3 + software: qchem +formula: FLi +inchi: InChI=1S/FH.Li/h1H;/q;+1/p-1 +inchi_key: PQXKHYXIUOZZFA-UHFFFAOYSA-M +index: 430 +label: Lithium Fluoride +molecular_weight: + class: ScalarQuantity + units: amu + value: 25.939405273131484 +multiplicity: 1 +preferred_reference: CCCBDB +reference_data: + CCCBDB: + atomization_energy: + class: ScalarQuantity + units: kJ/mol + value: 575.57 + class: ReferenceDataEntry + thermo_data: + H298: + class: ScalarQuantity + uncertainty: 8.4 + uncertainty_type: +|- + units: kJ/mol + value: -340.79 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.5639 + isotopes: + - 19 + - 7 + symbols: + - F + - Li + zpe: + class: ScalarQuantity + units: kJ/mol + value: 5.42754815276786 +smiles: '[Li]F' diff --git a/input/reference_sets/main/Lithium Hydride.yml b/input/reference_sets/main/Lithium Hydride.yml new file mode 100644 index 0000000000..7d68f3e5c1 --- /dev/null +++ b/input/reference_sets/main/Lithium Hydride.yml @@ -0,0 +1,108 @@ +RMG_version: 3.1.0 +adjacency_list: | + 1 Li u0 p0 c0 {2,S} + 2 H u0 p0 c0 {1,S} +calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.95874649939025 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.40144624 + - - 0.0 + - 0.0 + - -1.20433872 + isotopes: + - 7 + - 1 + symbols: + - Li + - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.14747211169462 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.40139697 + - - 0.0 + - 0.0 + - -1.20438799 + isotopes: + - 7 + - 1 + symbols: + - Li + - H +charge: 0 +class: ReferenceSpecies +datetime: 2021-09-25 15:51 +default_xyz_chemistry: + basis: def2tzvp + class: LevelOfTheory + method: wb97xd3 + software: qchem +formula: HLi +inchi: InChI=1S/Li.H +inchi_key: SIAPCJWMELPYOE-UHFFFAOYSA-N +index: 427 +label: Lithium Hydride +molecular_weight: + class: ScalarQuantity + units: amu + value: 7.9489716696159585 +multiplicity: 1 +preferred_reference: CCCBDB +reference_data: + CCCBDB: + atomization_energy: + class: ScalarQuantity + units: kJ/mol + value: 232.97 + class: ReferenceDataEntry + thermo_data: + H298: + class: ScalarQuantity + uncertainty: 0.04 + uncertainty_type: +|- + units: kJ/mol + value: 140.62 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.5949 + isotopes: + - 7 + - 1 + symbols: + - Li + - H + zpe: + class: ScalarQuantity + units: kJ/mol + value: 8.34936359140795 +smiles: '[Li][H]' diff --git a/input/reference_sets/main/Lithium Hydroxide.yml b/input/reference_sets/main/Lithium Hydroxide.yml new file mode 100644 index 0000000000..3e6c12d152 --- /dev/null +++ b/input/reference_sets/main/Lithium Hydroxide.yml @@ -0,0 +1,126 @@ +RMG_version: 3.1.0 +adjacency_list: | + 1 Li u0 p0 c0 {2,S} + 2 O u0 p2 c0 {1,S} {3,S} + 3 H u0 p0 c0 {2,S} +calculated_data: + ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')) + : class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.333029772892836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.0001962384 + - 1.2677313558 + - - 0.0 + - 0.0001967227 + - -0.3173225242 + - - -0.0 + - -0.0009850666 + - -1.2646138742 + isotopes: + - 7 + - 16 + - 1 + symbols: + - Li + - O + - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.31866107779808 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -0.00019624 + - 1.26773132 + - - 0.0 + - 0.0001967 + - -0.31732256 + - - 0.0 + - -0.00098511 + - -1.26461391 + isotopes: + - 7 + - 16 + - 1 + symbols: + - Li + - O + - H +charge: 0 +class: ReferenceSpecies +datetime: 2021-09-25 15:51 +default_xyz_chemistry: + basis: def2tzvp + class: LevelOfTheory + method: wb97xd3 + software: qchem +formula: HLiO +inchi: InChI=1S/Li.H2O/h;1H2/q+1;/p-1 +inchi_key: WMFOQBRAJBCJND-UHFFFAOYSA-M +index: 428 +label: Lithium Hydroxide +molecular_weight: + class: ScalarQuantity + units: amu + value: 23.948372134466013 +multiplicity: 1 +preferred_reference: CCCBDB +reference_data: + CCCBDB: + atomization_energy: + class: ScalarQuantity + units: kJ/mol + value: 847.74 + class: ReferenceDataEntry + thermo_data: + H298: + class: ScalarQuantity + uncertainty: 5.0 + uncertainty_type: +|- + units: kJ/mol + value: -229.0 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - -1.5816 + - - 0.0 + - 0.0 + - 0.9691 + isotopes: + - 16 + - 7 + - 1 + symbols: + - O + - Li + - H + zpe: + class: ScalarQuantity + uncertainty: 0.9 + uncertainty_type: +|- + units: kJ/mol + value: 30.332511723758184 +smiles: '[Li]O' From d64449e64d09309cfe00e430fcffa229ae52b9a2 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 29 Sep 2021 18:21:21 -0400 Subject: [PATCH 74/75] comments out wb97xd3/def2tzvp data for Li2O since best not used for BACs while we have so limited Li data and LiOH is better choice --- input/reference_sets/main/Dilithium Oxide.yml | 58 +++++++++---------- 1 file changed, 29 insertions(+), 29 deletions(-) diff --git a/input/reference_sets/main/Dilithium Oxide.yml b/input/reference_sets/main/Dilithium Oxide.yml index 8e8b521e60..78de91a980 100644 --- a/input/reference_sets/main/Dilithium Oxide.yml +++ b/input/reference_sets/main/Dilithium Oxide.yml @@ -33,35 +33,35 @@ calculated_data: # - Li # - O # - Li - LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: -31.34597418576132 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - -0.0002411 - - 1.61588149 - - - 0.0 - - 0.00016106 - - -6.93e-06 - - - 0.0 - - -0.00024108 - - -1.61589521 - isotopes: - - 7 - - 16 - - 7 - symbols: - - Li - - O - - Li + # LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + # class: CalculatedDataEntry + # thermo_data: + # H298: + # class: ScalarQuantity + # units: kcal/mol + # value: -31.34597418576132 + # class: ThermoData + # xyz_dict: + # coords: + # class: np_array + # object: + # - - 0.0 + # - -0.0002411 + # - 1.61588149 + # - - 0.0 + # - 0.00016106 + # - -6.93e-06 + # - - 0.0 + # - -0.00024108 + # - -1.61589521 + # isotopes: + # - 7 + # - 16 + # - 7 + # symbols: + # - Li + # - O + # - Li charge: 0 class: ReferenceSpecies datetime: 2021-09-25 15:51 From 724b2cc51538cdf9dba347cc970a0c61aa5e9973 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 29 Sep 2021 18:25:10 -0400 Subject: [PATCH 75/75] changes to reference set calculated data as a result of the changes in the AECs the H298 values (after AECs) for the calculated data has changed for the corresponding levels of theory --- input/reference_sets/main/(E)-Diazene.yml | 4 +- .../main/(Methylamino)methyl.yml | 360 +---- .../main/(Methylthio)cyclopentane.yml | 4 +- .../main/(Methylthio)ethane.yml | 4 +- .../reference_sets/main/(R)-(-)-2-Butanol.yml | 4 +- input/reference_sets/main/(Z)-2-Pentene.yml | 4 +- .../main/1-(Methylthio)butane.yml | 4 +- input/reference_sets/main/1-Butanethiol.yml | 4 +- input/reference_sets/main/1-Butene.yml | 4 +- input/reference_sets/main/1-Butyne.yml | 4 +- input/reference_sets/main/1-Hydroxyethyl.yml | 4 +- .../main/1-Methyl-1H-Pyrrole.yml | 4 +- .../main/1-Methylcyclopentene.yml | 4 +- input/reference_sets/main/1-Methylethenyl.yml | 4 +- input/reference_sets/main/1-Pentanethiol.yml | 4 +- input/reference_sets/main/1-Pentanol.yml | 4 +- input/reference_sets/main/1-Propanethiol.yml | 4 +- input/reference_sets/main/1-Propanol.yml | 4 +- input/reference_sets/main/1-Propenyl.yml | 4 +- .../reference_sets/main/1-Propynyl anion.yml | 226 +--- input/reference_sets/main/1-Propynyl.yml | 2 +- .../reference_sets/main/11-Dichloroethane.yml | 4 +- .../reference_sets/main/11-Dichloroethene.yml | 6 +- .../reference_sets/main/11-Difluoroethane.yml | 330 +---- .../reference_sets/main/11-Difluoroethene.yml | 4 +- .../main/11-Dimethoxyethane.yml | 4 +- .../main/111-Trichloroethane.yml | 4 +- input/reference_sets/main/12-Butadiene.yml | 4 +- .../reference_sets/main/12-Butanediamine.yml | 4 +- .../reference_sets/main/12-Diaminopropane.yml | 4 +- .../reference_sets/main/12-Dichloroethane.yml | 4 +- .../main/12-Difluoroacetylene.yml | 4 +- .../reference_sets/main/12-Difluoroethane.yml | 4 +- .../main/12-Dimethoxyethane.yml | 758 +---------- .../reference_sets/main/12-Ethanedithiol.yml | 390 +----- .../main/12-Propadienyl anion.yml | 4 +- .../main/13-Benzodithiole-2-thione.yml | 4 +- input/reference_sets/main/13-Butadiene.yml | 6 +- input/reference_sets/main/13-Butadiyne.yml | 4 +- .../main/13-Dithiane-2-thione.yml | 326 +---- .../reference_sets/main/13-Propanedithiol.yml | 4 +- input/reference_sets/main/135-Triazine.yml | 4 +- input/reference_sets/main/135-Trioxane.yml | 4 +- .../reference_sets/main/14-Butanedithiol.yml | 4 +- .../main/14-Difluorobenzene.yml | 4 +- input/reference_sets/main/14-Dioxane.yml | 4 +- input/reference_sets/main/15-Hexadiene.yml | 4 +- input/reference_sets/main/1H-124-Triazole.yml | 4 +- input/reference_sets/main/1H-Imidazole.yml | 4 +- input/reference_sets/main/1H-Pyrazole.yml | 301 +---- .../main/2-(Methylthio)propane.yml | 4 +- input/reference_sets/main/2-Bromoethanol.yml | 2 +- input/reference_sets/main/2-Butanethiol.yml | 451 +----- input/reference_sets/main/2-Butyne.yml | 4 +- .../reference_sets/main/2-Butynedinitrile.yml | 4 +- input/reference_sets/main/2-Chlorobutane.yml | 4 +- input/reference_sets/main/2-Chloroethanol.yml | 4 +- input/reference_sets/main/2-Hydroxyethyl.yml | 330 +---- .../reference_sets/main/2-Methoxypropane.yml | 4 +- .../main/2-Methyl-1-butanethiol.yml | 4 +- .../main/2-Methyl-1-propanamine.yml | 4 +- .../main/2-Methyl-1-propanethiol.yml | 4 +- .../main/2-Methyl-1-propanol.yml | 4 +- .../main/2-Methyl-12-propanediamine.yml | 4 +- .../main/2-Methyl-2-(methylthio)propane.yml | 4 +- .../main/2-Methyl-2-butanethiol.yml | 526 +------ .../main/2-Methyl-2-propanamine.yml | 852 +----------- .../main/2-Methyl-2-propanethiol.yml | 4 +- .../main/2-Methyl-2H-tetrazole.yml | 4 +- .../main/2-Methylpropanamide.yml | 540 +------- .../reference_sets/main/2-Methylthiophene.yml | 4 +- input/reference_sets/main/2-Propanethiol.yml | 450 +----- input/reference_sets/main/2-Propanol.yml | 4 +- input/reference_sets/main/2-Propynylidyne.yml | 4 +- .../main/22-Dimethyl-1-propanethiol.yml | 4 +- input/reference_sets/main/23-Butanedione.yml | 4 +- .../main/23-Dihydrothiophene.yml | 4 +- .../reference_sets/main/23-Dimethylbutane.yml | 4 +- .../main/25-Dihydrothiophene.yml | 351 +---- .../main/3-Ethylsulphinyl-1-propene.yml | 4 +- .../main/3-Methyl-1-butanethiol.yml | 4 +- .../main/3-Methyl-2-butanethiol.yml | 4 +- .../main/3-Methyl-2-butanone.yml | 4 +- .../main/3-Methylenepentane.yml | 4 +- .../reference_sets/main/3-Methylisoxazole.yml | 4 +- .../reference_sets/main/3-Methylthiophene.yml | 4 +- .../main/34-Dihydro-2H-pyran.yml | 4 +- .../main/4-Methylene-2-oxetanone.yml | 6 +- .../reference_sets/main/4-Methylthiazole.yml | 4 +- .../main/4-Thiazolecarbonitrile.yml | 4 +- .../main/45-Dihydro-2-methyl-oxazole.yml | 4 +- .../reference_sets/main/5-Methylisoxazole.yml | 4 +- input/reference_sets/main/Acetaldehyde.yml | 251 +--- input/reference_sets/main/Acetaldoxime.yml | 4 +- input/reference_sets/main/Acetic acid.yml | 4 +- input/reference_sets/main/Acetone.yml | 4 +- input/reference_sets/main/Acetonyl.yml | 824 +---------- input/reference_sets/main/Acetyl chloride.yml | 4 +- input/reference_sets/main/Acetyl.yml | 270 +--- input/reference_sets/main/Acetylene.yml | 4 +- input/reference_sets/main/Adamantane.yml | 4 +- input/reference_sets/main/Allene.yml | 6 +- input/reference_sets/main/Allyl.yml | 6 +- input/reference_sets/main/Amidogen.yml | 4 +- input/reference_sets/main/Aminomethyl.yml | 4 +- input/reference_sets/main/Aminomethylium.yml | 4 +- input/reference_sets/main/Ammonia.yml | 4 +- input/reference_sets/main/Ammonium.yml | 4 +- input/reference_sets/main/Aniline.yml | 4 +- input/reference_sets/main/Anisole.yml | 4 +- input/reference_sets/main/Azanide.yml | 151 +-- input/reference_sets/main/Benzaldehyde.yml | 4 +- input/reference_sets/main/Benzene.yml | 6 +- input/reference_sets/main/Benzenethiol.yml | 4 +- input/reference_sets/main/Benzyl.yml | 4 +- input/reference_sets/main/Benzylide.yml | 4 +- .../main/Bicyclo1.1.0butane.yml | 6 +- .../main/Bromine monochloride.yml | 2 +- .../main/Bromine monofluoride.yml | 2 +- .../reference_sets/main/Bromine monoxide.yml | 2 +- .../main/Bromodifluoromethane.yml | 2 +- .../main/Bromotrichloromethane.yml | 2 +- .../main/Bromotrifluoromethane.yml | 2 +- input/reference_sets/main/Butanamide.yml | 4 +- input/reference_sets/main/Carbon dioxide.yml | 4 +- .../reference_sets/main/Carbon disulfide.yml | 4 +- input/reference_sets/main/Carbon monoxide.yml | 4 +- input/reference_sets/main/Carbonic acid.yml | 4 +- .../main/Carbonoxidesulfide.yml | 4 +- .../reference_sets/main/Chlorine fluoride.yml | 4 +- .../reference_sets/main/Chlorine monoxide.yml | 102 +- .../main/Chloro hypochlorite.yml | 4 +- input/reference_sets/main/Chloroacetylene.yml | 4 +- input/reference_sets/main/Chloroethane.yml | 4 +- input/reference_sets/main/Chloroform.yml | 4 +- input/reference_sets/main/Chloroformyl.yml | 4 +- input/reference_sets/main/Chloromethane.yml | 4 +- input/reference_sets/main/Chloromethyl.yml | 4 +- input/reference_sets/main/Chloromethylene.yml | 4 +- .../main/Chlorooxy hypochlorite.yml | 4 +- .../main/Chlorotrifluoromethane.yml | 4 +- input/reference_sets/main/Cyanato.yml | 4 +- input/reference_sets/main/Cyanic acid.yml | 108 +- input/reference_sets/main/Cyanic fluoride.yml | 4 +- input/reference_sets/main/Cyanide.yml | 4 +- .../reference_sets/main/Cyanogen chloride.yml | 4 +- input/reference_sets/main/Cyanogen.yml | 4 +- input/reference_sets/main/Cyclobutane.yml | 4 +- input/reference_sets/main/Cyclobutene.yml | 4 +- input/reference_sets/main/Cyclobutylamine.yml | 4 +- input/reference_sets/main/Cyclohexane.yml | 526 +------ input/reference_sets/main/Cyclohexanone.yml | 4 +- input/reference_sets/main/Cyclopentadiene.yml | 4 +- .../reference_sets/main/Cyclopentanamine.yml | 798 +---------- input/reference_sets/main/Cyclopentane.yml | 1080 ++------------- .../reference_sets/main/Cyclopentanethiol.yml | 4 +- input/reference_sets/main/Cyclopentene.yml | 4 +- .../reference_sets/main/Cycloprop-1-enyl.yml | 4 +- .../reference_sets/main/Cycloprop-2-enyl.yml | 4 +- input/reference_sets/main/Cyclopropane.yml | 4 +- .../main/Cyclopropanecarbonitrile.yml | 6 +- input/reference_sets/main/Cyclopropene.yml | 4 +- .../main/Cyclopropenylidene.yml | 4 +- input/reference_sets/main/Diazenyl.yml | 4 +- input/reference_sets/main/Diazynium.yml | 4 +- input/reference_sets/main/Dibromine.yml | 2 +- input/reference_sets/main/Dibromophosgene.yml | 2 +- input/reference_sets/main/Dichlorine.yml | 150 +- .../reference_sets/main/Dichloroacetylene.yml | 4 +- input/reference_sets/main/Dichloromethane.yml | 4 +- input/reference_sets/main/Dichloromethyl.yml | 4 +- .../reference_sets/main/Dichloromethylene.yml | 6 +- .../reference_sets/main/Diethyl sulfoxide.yml | 4 +- .../main/Diethylhydroxylamine.yml | 4 +- input/reference_sets/main/Difluorine.yml | 4 +- .../main/Difluorodichloromethane.yml | 4 +- .../reference_sets/main/Difluorodioxidane.yml | 4 +- .../reference_sets/main/Difluoromethylene.yml | 4 +- .../reference_sets/main/Difluorophosgene.yml | 4 +- .../main/Dihydro-2-(3H)-thiophenone.yml | 4 +- .../main/Dihydro-3-(2H)-thiophenone.yml | 4 +- input/reference_sets/main/Dihydrogen.yml | 4 +- .../reference_sets/main/Dimethoxymethane.yml | 480 +------ .../main/Dimethyl disulfide.yml | 4 +- .../main/Dimethyl ester sulfurous acid.yml | 4 +- input/reference_sets/main/Dimethyl ether.yml | 4 +- .../reference_sets/main/Dimethyl sulfate.yml | 4 +- .../reference_sets/main/Dimethyl sulfide.yml | 4 +- .../main/Dimethyl sulfoxide.yml | 4 +- input/reference_sets/main/Dimethylamine.yml | 4 +- .../main/Dinitrogen dioxide.yml | 4 +- .../main/Dinitrogen pentoxide.yml | 4 +- .../main/Dinitrogen tetraoxide.yml | 4 +- .../main/Dinitrogen trioxide.yml | 4 +- input/reference_sets/main/Dinitrogen.yml | 4 +- input/reference_sets/main/Dioxidanide.yml | 4 +- input/reference_sets/main/Dioxidanyl.yml | 4 +- input/reference_sets/main/Dioxirane.yml | 4 +- input/reference_sets/main/Dioxygen.yml | 4 +- input/reference_sets/main/Dioxymethyl.yml | 6 +- .../reference_sets/main/Disulfur monoxide.yml | 4 +- input/reference_sets/main/Disulfur.yml | 150 +- input/reference_sets/main/Ethane.yml | 4 +- .../reference_sets/main/Ethanedithioamide.yml | 4 +- input/reference_sets/main/Ethanethiol.yml | 301 +---- input/reference_sets/main/Ethanol.yml | 4 +- input/reference_sets/main/Ethenol.yml | 4 +- input/reference_sets/main/Ethoxide.yml | 4 +- input/reference_sets/main/Ethoxy.yml | 4 +- .../main/Ethoxyacetonitrile.yml | 4 +- input/reference_sets/main/Ethoxyethene.yml | 4 +- input/reference_sets/main/Ethyl acetate.yml | 1184 ++-------------- input/reference_sets/main/Ethyl bromide.yml | 2 +- .../main/Ethyl methyl sulfite.yml | 4 +- .../main/Ethyl propyl sulfide.yml | 4 +- input/reference_sets/main/Ethyl.yml | 4 +- input/reference_sets/main/Ethylbenzene.yml | 838 +----------- .../reference_sets/main/Ethylcyclobutane.yml | 4 +- input/reference_sets/main/Ethylene glycol.yml | 4 +- input/reference_sets/main/Ethylene.yml | 4 +- input/reference_sets/main/Ethylenediamine.yml | 4 +- input/reference_sets/main/Ethylidene.yml | 270 +--- input/reference_sets/main/Ethylidyne.yml | 4 +- input/reference_sets/main/Ethynol anion.yml | 74 +- input/reference_sets/main/Fluoroacetylene.yml | 142 +- input/reference_sets/main/Fluorobenzene.yml | 4 +- .../reference_sets/main/Fluorodioxidanyl.yml | 4 +- input/reference_sets/main/Fluoroethane.yml | 4 +- input/reference_sets/main/Fluoroform.yml | 4 +- input/reference_sets/main/Fluoroformyl.yml | 6 +- input/reference_sets/main/Fluoromethylene.yml | 4 +- .../reference_sets/main/Fluoromethylidyne.yml | 150 +- input/reference_sets/main/Fluorooxidanyl.yml | 126 +- .../main/Formaldehyde cation.yml | 6 +- input/reference_sets/main/Formaldehyde.yml | 4 +- input/reference_sets/main/Formate.yml | 176 +-- input/reference_sets/main/Formic acid.yml | 4 +- input/reference_sets/main/Formyl anion.yml | 4 +- input/reference_sets/main/Formyl chloride.yml | 4 +- input/reference_sets/main/Formyl fluoride.yml | 4 +- input/reference_sets/main/Formyl.yml | 4 +- input/reference_sets/main/Formyloxidanyl.yml | 4 +- input/reference_sets/main/Fulminic acid.yml | 4 +- input/reference_sets/main/Fulvene.yml | 4 +- input/reference_sets/main/Furan.yml | 4 +- input/reference_sets/main/Glyoxal.yml | 4 +- input/reference_sets/main/Hydrazine.yml | 4 +- .../main/Hydrazinecarbothioamide.yml | 4 +- input/reference_sets/main/Hydrazino.yml | 4 +- input/reference_sets/main/Hydrazoic acid.yml | 4 +- .../reference_sets/main/Hydrogen bromide.yml | 2 +- .../reference_sets/main/Hydrogen chloride.yml | 150 +- .../reference_sets/main/Hydrogen cyanide.yml | 4 +- .../reference_sets/main/Hydrogen fluoride.yml | 4 +- .../main/Hydrogen isocyanide.yml | 6 +- .../reference_sets/main/Hydrogen peroxide.yml | 4 +- .../reference_sets/main/Hydrogen sulfide.yml | 4 +- input/reference_sets/main/Hydroxide.yml | 4 +- input/reference_sets/main/Hydroxyformyl.yml | 6 +- input/reference_sets/main/Hydroxyl.yml | 2 +- input/reference_sets/main/Hydroxylamine.yml | 4 +- input/reference_sets/main/Hydroxymethyl.yml | 4 +- .../reference_sets/main/Hydroxymethylene.yml | 4 +- .../reference_sets/main/Hydroxymethylium.yml | 4 +- .../main/Hydroxyoxomethylium.yml | 4 +- input/reference_sets/main/Hypobromite.yml | 2 +- .../reference_sets/main/Hypobromous acid.yml | 2 +- .../reference_sets/main/Hypochlorous acid.yml | 4 +- .../reference_sets/main/Hypoflorous acid.yml | 64 +- input/reference_sets/main/Hypofluorite.yml | 4 +- input/reference_sets/main/Imidogen.yml | 4 +- input/reference_sets/main/Iminomethyl.yml | 6 +- input/reference_sets/main/Isobutene.yml | 4 +- input/reference_sets/main/Isocyanic acid.yml | 4 +- .../reference_sets/main/Isofulminic acid.yml | 6 +- input/reference_sets/main/Isoprene.yml | 6 +- input/reference_sets/main/Ketene.yml | 4 +- input/reference_sets/main/Malononitrile.yml | 4 +- .../main/Metadifluorobenzene.yml | 6 +- input/reference_sets/main/Methane.yml | 4 +- input/reference_sets/main/Methanethiol.yml | 4 +- input/reference_sets/main/Methanide.yml | 4 +- input/reference_sets/main/Methanimine.yml | 4 +- input/reference_sets/main/Methanol.yml | 226 +--- input/reference_sets/main/Methoxide.yml | 4 +- input/reference_sets/main/Methoxy.yml | 4 +- .../main/Methoxyacetonitrile.yml | 4 +- input/reference_sets/main/Methyl bromide.yml | 2 +- input/reference_sets/main/Methyl fluoride.yml | 4 +- input/reference_sets/main/Methyl formate.yml | 4 +- .../main/Methyl hydroperoxide.yml | 300 +--- input/reference_sets/main/Methyl nitrate.yml | 330 +---- input/reference_sets/main/Methyl nitrite.yml | 4 +- .../main/Methyl propyl ether.yml | 4 +- input/reference_sets/main/Methyl.yml | 4 +- .../main/Methylamidogen anion.yml | 226 +--- input/reference_sets/main/Methylamidogen.yml | 270 +--- input/reference_sets/main/Methylamine.yml | 4 +- .../main/Methylcyclopentane.yml | 526 +------ .../main/Methylene fluoride.yml | 4 +- input/reference_sets/main/Methylene.yml | 4 +- .../main/Methyleneamidogen anion.yml | 4 +- .../reference_sets/main/Methyleneamidogen.yml | 6 +- input/reference_sets/main/Methylidyne.yml | 4 +- input/reference_sets/main/Methylium.yml | 4 +- .../main/Methylperoxy anion.yml | 4 +- input/reference_sets/main/Methylperoxy.yml | 226 +--- input/reference_sets/main/Methylthiirane.yml | 4 +- input/reference_sets/main/Nitrate.yml | 4 +- input/reference_sets/main/Nitric acid.yml | 4 +- input/reference_sets/main/Nitric oxide.yml | 4 +- input/reference_sets/main/Nitrilomethyl.yml | 4 +- input/reference_sets/main/Nitrite.yml | 4 +- input/reference_sets/main/Nitrobenzene.yml | 4 +- .../reference_sets/main/Nitrogen dioxide.yml | 4 +- input/reference_sets/main/Nitromethane.yml | 4 +- input/reference_sets/main/Nitronium.yml | 4 +- input/reference_sets/main/Nitrooxidanyl.yml | 6 +- .../reference_sets/main/Nitrosyl chloride.yml | 4 +- .../reference_sets/main/Nitrosyl hydride.yml | 4 +- input/reference_sets/main/Nitrous acid.yml | 176 +-- input/reference_sets/main/Nitrous oxide.yml | 4 +- input/reference_sets/main/Nitroxyl.yml | 4 +- input/reference_sets/main/Nitryl chloride.yml | 4 +- input/reference_sets/main/Octasulfur.yml | 4 +- .../main/Orthodifluorobenzene.yml | 4 +- input/reference_sets/main/Oxetane.yml | 4 +- input/reference_sets/main/Oxirane.yml | 6 +- input/reference_sets/main/Oxoethenyl.yml | 4 +- input/reference_sets/main/Oxomethylium.yml | 4 +- input/reference_sets/main/Oxonium.yml | 4 +- .../reference_sets/main/Oxygen difluoride.yml | 6 +- input/reference_sets/main/Ozone.yml | 4 +- .../main/Peroxyhypochlorous acid.yml | 4 +- .../main/Peroxynitrous acid.yml | 4 +- input/reference_sets/main/Phenide.yml | 4 +- input/reference_sets/main/Phenol.yml | 4 +- input/reference_sets/main/Phenolate.yml | 4 +- input/reference_sets/main/Phenoxy.yml | 6 +- input/reference_sets/main/Phenyl.yml | 4 +- input/reference_sets/main/Phenylethene.yml | 4 +- input/reference_sets/main/Phenylium.yml | 4 +- input/reference_sets/main/Phosgene.yml | 6 +- input/reference_sets/main/Piperidine.yml | 4 +- .../reference_sets/main/Propadienylidene.yml | 4 +- input/reference_sets/main/Propanamide.yml | 450 +----- input/reference_sets/main/Propane.yml | 4 +- input/reference_sets/main/Propene.yml | 360 +---- input/reference_sets/main/Propionaldehyde.yml | 4 +- input/reference_sets/main/Propyl.yml | 4 +- input/reference_sets/main/Propylene oxide.yml | 4 +- input/reference_sets/main/Propyne.yml | 4 +- input/reference_sets/main/Propynylidene.yml | 4 +- input/reference_sets/main/Pyridine.yml | 4 +- input/reference_sets/main/Pyrrolidine.yml | 4 +- .../main/S-Ethyl thioacetate.yml | 510 +------ .../main/S-Isopropyl thioacetate.yml | 1204 ++--------------- input/reference_sets/main/Succinic acid.yml | 4 +- input/reference_sets/main/Succinonitrile.yml | 4 +- input/reference_sets/main/Sulfanyl.yml | 4 +- .../main/Sulfur Hexafluoride.yml | 4 +- input/reference_sets/main/Sulfur dioxide.yml | 4 +- input/reference_sets/main/Sulfur monoxide.yml | 4 +- input/reference_sets/main/Sulfur trioxide.yml | 4 +- input/reference_sets/main/Sulfuric acid.yml | 4 +- .../reference_sets/main/Sulfuryl chloride.yml | 4 +- .../main/Tetrachloromethane.yml | 4 +- .../main/Tetrafluoroethylene.yml | 4 +- .../main/Tetrafluoromethane.yml | 4 +- .../main/Tetrahydro-2-methylthiophene.yml | 758 +---------- .../main/Tetrahydro-2H-pyran.yml | 4 +- .../main/Tetrahydro-2H-thiopyran.yml | 4 +- .../main/Tetrahydro-3-methylthiophene.yml | 4 +- input/reference_sets/main/Tetrahydrofuran.yml | 4 +- .../main/Tetrahydrothiophene.yml | 480 +------ .../main/Tetramethylthiourea.yml | 4 +- input/reference_sets/main/Thietane.yml | 6 +- input/reference_sets/main/Thioacetamide.yml | 4 +- input/reference_sets/main/Thiophene.yml | 4 +- input/reference_sets/main/Thiourea.yml | 4 +- input/reference_sets/main/Toluene.yml | 451 +----- input/reference_sets/main/Trichloromethyl.yml | 4 +- input/reference_sets/main/Trifluoromethyl.yml | 4 +- input/reference_sets/main/Trimethylamine.yml | 4 +- .../reference_sets/main/Trimethylthiirane.yml | 4 +- input/reference_sets/main/Trioxidane.yml | 4 +- input/reference_sets/main/Trioxidanyl.yml | 278 +--- input/reference_sets/main/Vinoxide.yml | 4 +- input/reference_sets/main/Vinoxy.yml | 4 +- input/reference_sets/main/Vinyl anion.yml | 4 +- input/reference_sets/main/Vinyl bromide.yml | 2 +- input/reference_sets/main/Vinyl ether.yml | 4 +- input/reference_sets/main/Vinyl fluoride.yml | 4 +- input/reference_sets/main/Vinyl.yml | 4 +- input/reference_sets/main/Vinylidene.yml | 6 +- input/reference_sets/main/Water.yml | 4 +- .../main/cis-12-Dichloroethene.yml | 4 +- input/reference_sets/main/cyclohexene.yml | 4 +- .../main/gammaButyrolactone.yml | 4 +- input/reference_sets/main/iso-Butane.yml | 4 +- input/reference_sets/main/iso-Butyl.yml | 4 +- input/reference_sets/main/iso-Pentane.yml | 4 +- input/reference_sets/main/iso-Propyl.yml | 4 +- input/reference_sets/main/meta-Xylene.yml | 634 +++------ input/reference_sets/main/n-Butane.yml | 4 +- input/reference_sets/main/n-Butyl.yml | 4 +- input/reference_sets/main/n-Heptane.yml | 4 +- input/reference_sets/main/n-Hexane.yml | 4 +- input/reference_sets/main/n-Octane.yml | 4 +- input/reference_sets/main/n-Pentane.yml | 4 +- .../reference_sets/main/n-Propyl benzene.yml | 4 +- input/reference_sets/main/neo-Pentane.yml | 4 +- input/reference_sets/main/o-Benzyne.yml | 4 +- input/reference_sets/main/sec-Butyl.yml | 4 +- input/reference_sets/main/t-Butyl.yml | 403 +----- input/reference_sets/main/trans-2-Butene.yml | 450 +----- 416 files changed, 1392 insertions(+), 22880 deletions(-) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 6397032eaf..9d57fb1513 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.61886558652588 + value: 48.50735900142238 class: ThermoData xyz_dict: coords: @@ -487,7 +487,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.01406530253313 + value: 45.26902726885248 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index 0ef5036b02..3c27b2ca19 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.3754275192801 + value: 37.009912942767215 class: ThermoData xyz_dict: coords: @@ -312,361 +312,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.38363772577388 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 1.183659 - - -0.185726 - - -0.033136 - - - -0.093581 - - 0.469927 - - 0.121289 - - - -1.248889 - - -0.255062 - - -0.086858 - - - 1.376637 - - -0.509004 - - 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- - -1.248041 - - -1.285253 - - 0.254381 - isotopes: - - 12 - - 14 - - 12 - - 1 - - 1 - - 1 - - 1 - - 1 - - 1 - symbols: - - C - - N - - C - - H - - H - - H - - H - - H - - H - LevelOfTheory(method='rocbsqb3',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: 35.84285904994292 + value: 37.01430367667037 class: ThermoData xyz_dict: coords: @@ -843,7 +489,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.02387093196444 + value: 33.24577985511759 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index b1443a5f75..29f1143d67 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -26,7 +26,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.988697974517237 + value: -16.849797638973225 class: ThermoData xyz_dict: coords: @@ -1552,7 +1552,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.916971254963957 + value: -9.485383701565482 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index 0f46c2cc4d..e95105fb93 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.088493843308541 + value: -15.95931830749007 class: ThermoData xyz_dict: coords: @@ -1055,7 +1055,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.667961931448946 + value: -13.475391333495283 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index 5a7ee1d2c6..999c5d8ae2 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -66.2163241036888 + value: -70.59512613662581 class: ThermoData xyz_dict: coords: @@ -1179,7 +1179,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -64.95885804740388 + value: -65.57503610313861 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 30fe5d723d..b438a1cdee 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.3348871510796565 + value: -6.05560776532249 class: ThermoData xyz_dict: coords: @@ -1179,7 +1179,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.8657638737144978 + value: -1.1695814712147294 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index 32449214bd..9238f5b2f1 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.762959904823266 + value: -26.434434027009253 class: ThermoData xyz_dict: coords: @@ -1481,7 +1481,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.22258571396945 + value: -22.27108162090455 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index a78cc7086a..673e43fd72 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.148519636518888 + value: -22.91754625746175 class: ThermoData xyz_dict: coords: @@ -1268,7 +1268,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.89270267115242 + value: -19.689312135340895 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index bbe7cf8c44..4347c44108 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.0708637715604423 + value: 0.2803367560306485 class: ThermoData xyz_dict: coords: @@ -981,7 +981,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.815595913085926 + value: 4.716624846257518 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index 687be90407..97c3581732 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.37898579779708 + value: 40.42846700075887 class: ThermoData xyz_dict: coords: @@ -913,7 +913,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.377257349840306 + value: 47.89903892723148 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index 00c8fc43bf..2582fc3a25 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.313788082817037 + value: -13.28657501446801 class: ThermoData xyz_dict: coords: @@ -718,7 +718,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.570397544848232 + value: -11.798846349770198 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 1f85c570be..99311056e1 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.526767719043722 + value: 25.492731508030825 class: ThermoData xyz_dict: coords: @@ -1047,7 +1047,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.123343349326372 + value: 29.83404143707301 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 4fb75275cf..5ed4987144 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.226300542581526 + value: -0.8740733002304631 class: ThermoData xyz_dict: coords: @@ -1339,7 +1339,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.332243107015864 + value: 6.4244821506432 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 2ad6f1077c..7e982bd461 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.29303473495885 + value: 60.61022925920537 class: ThermoData xyz_dict: coords: @@ -718,7 +718,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.399537792449514 + value: 63.312122308823504 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index 0c98f8c467..438d989d09 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.449126829560416 + value: -28.183830748611268 class: ThermoData xyz_dict: coords: @@ -1481,7 +1481,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.18367448526462 + value: -24.054829060463206 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 3c18b03e1f..d678ac5864 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -66.3856929262277 + value: -71.45772062830044 class: ThermoData xyz_dict: coords: @@ -1481,7 +1481,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.40533776630252 + value: -65.85883985101893 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index 9b963771d5..4f96c1411a 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.88728430636075 + value: -17.698443579649076 class: ThermoData xyz_dict: coords: @@ -1055,7 +1055,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.675362833102488 + value: -15.372450169275107 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index 3854c20de2..19fd557c5b 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.90111755797484 + value: -61.21058613992877 class: ThermoData xyz_dict: coords: @@ -1055,7 +1055,7 @@ 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value: -18.777697767091123 + value: -24.486930134526673 class: ThermoData xyz_dict: coords: @@ -1311,7 +1311,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -11.950593803917586 + value: -13.142501459687022 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index b0976b5e0f..ef49dd433d 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.81050607721756 + value: -29.400535265200425 class: ThermoData xyz_dict: coords: @@ -1481,7 +1481,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.22992438874218 + value: -24.90686800530259 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index 1726d9dbc4..b10e55a078 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.243805349782242 + value: -31.07040644331132 class: ThermoData xyz_dict: coords: @@ -1377,7 +1377,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.94715714491738 + value: -25.902541717092475 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index 7d8d59eaf7..8b2881f1d0 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -57.55831492261914 + value: -62.97526055233525 class: ThermoData xyz_dict: coords: @@ -1245,7 +1245,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -56.401463171765236 + value: -57.14095172207263 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index 6b830d437e..2a93ed7862 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.469587474149346 + value: -13.220857742666086 class: ThermoData xyz_dict: coords: @@ -1481,7 +1481,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.56929137765503 + value: -6.832908754137031 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 9f49d75255..160e0fc06e 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.332551075603671 + value: 9.597389506064879 class: ThermoData xyz_dict: coords: @@ -915,7 +915,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.824669241294682 + value: 15.08229870921769 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index 31e9a51f24..398573b98e 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - 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value: 62.72602590445315 + value: 62.74094245511086 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index 143020b067..72b0a1c09e 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.73971868478438 + value: -33.5022934322633 class: ThermoData xyz_dict: coords: @@ -1905,7 +1905,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.13809386220876 + value: -19.056203073984125 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index e1e0acbe48..5756d474c0 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 47.90370721362877 + value: 46.04254754423743 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 47.79693605480142 + value: 46.20144310130003 class: ThermoData xyz_dict: coords: @@ -700,7 +700,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 50.63006492108649 + value: 50.86270972340317 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index 3584433845..80370c938b 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 41.94710299609369 + value: 40.374359115871506 class: ThermoData xyz_dict: coords: @@ -286,7 +286,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.05604052148134 + value: 40.619917566799494 class: ThermoData xyz_dict: coords: @@ -772,7 +772,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.34276335624292 + value: 43.370724141397076 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index a2edb93a1b..3d9bc0e5cf 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.10272329996748 + value: 44.820116568077346 class: ThermoData xyz_dict: coords: @@ -417,7 +417,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.01036407380234 + value: 42.41184454960997 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index eecac268c7..06bcc6e606 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.80584990050596 + value: 36.44389383613887 class: ThermoData xyz_dict: coords: @@ -586,7 +586,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.10591877124807 + value: 32.41560629261007 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index d8924bd39c..d75458d6c1 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 179.88487927096213 + value: 179.67154495732512 class: ThermoData xyz_dict: coords: @@ -629,7 +629,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 176.38959257144634 + value: 176.8318757497119 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index fac0410aa0..152698c72c 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.335416856168035 + value: -9.9567831428926 class: ThermoData xyz_dict: coords: @@ -453,7 +453,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.73772638615033 + value: -12.285827419844315 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index e5fc7e2c9d..ee866867a6 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 150.87650797168172 + value: 151.6696534257224 class: ThermoData xyz_dict: coords: @@ -519,7 +519,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 146.023680701575 + value: 146.72559490697245 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index c800de58f6..df930fc6c6 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.772301959396234 + value: 21.899086568490187 class: ThermoData xyz_dict: coords: @@ -1197,7 +1197,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.045792837997265 + value: 30.139943200539125 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index d9220632f2..0e572d7202 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.561917935012872 + value: -16.65218899339002 class: ThermoData xyz_dict: coords: @@ -1245,7 +1245,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.434615766269848 + value: -3.004819986709306 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index 7516b3b667..b13c448611 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.688674012499447 + value: 29.029226871549415 class: ThermoData xyz_dict: coords: @@ -39,152 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.98733690126527 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 0.1435451957 - - - -0.7974709983 - - -0.0 - - -0.5024081849 - - - 0.7974709983 - - 0.0 - - -0.5024081849 - isotopes: - - 14 - - 1 - - 1 - symbols: - - N - - H - - H - ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',))) - : class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: 28.036023257885578 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 0.1435451957 - - - -0.7974709983 - - -0.0 - - -0.5024081849 - - - 0.7974709983 - - 0.0 - - -0.5024081849 - isotopes: - - 14 - - 1 - - 1 - symbols: - - N - - H - - H - ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) - : class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: 28.318257565470674 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 0.1435451957 - - - -0.7974709983 - - -0.0 - - -0.5024081849 - - - 0.7974709983 - - 0.0 - - -0.5024081849 - isotopes: - - 14 - - 1 - - 1 - symbols: - - N - - H - - H - ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) - : class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: 44.835768750038376 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 0.179794 - - - -0.783633 - - 0.0 - - -0.520532 - - - 0.783633 - - 0.0 - - -0.520532 - isotopes: - - 14 - - 1 - - 1 - symbols: - - N - - H - - H - ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) - : class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: 44.89492854350275 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 0.15209 - - - -0.794057 - - 0.0 - - -0.50668 - - - 0.794057 - - 0.0 - - -0.50668 - isotopes: - - 14 - - 1 - - 1 - symbols: - - N - - H - - H - LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: 36.2670109726528 + value: 27.577895710273417 class: ThermoData xyz_dict: coords: @@ -387,7 +242,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 38.96393371939358 + value: 39.421617440227756 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index 7c0c218e84..db432cf65c 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.8041032044695896 + value: -8.887049086583266 class: ThermoData xyz_dict: coords: @@ -1197,7 +1197,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.570172451624751 + value: 7.1884650370297525 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index 57f99b435f..7c9cc236b3 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.451756528723216 + value: 20.130533602457156 class: ThermoData xyz_dict: coords: @@ -93,7 +93,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.108238673941948 + value: 20.047272242004144 class: ThermoData xyz_dict: coords: @@ -537,7 +537,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.251986048678848 + value: 31.671396203557983 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index 16bdafc3ba..de70eaaff9 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.2884008204214 + value: 25.951067784006877 class: ThermoData xyz_dict: coords: @@ -1126,7 +1126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.19932782110092 + value: 39.33221342131121 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index e201fa4da2..379de0899a 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.85444376535479 + value: 50.48751046219394 class: ThermoData xyz_dict: coords: @@ -1114,7 +1114,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.0097620067495 + value: 62.79238580580458 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index c76b718976..9e979077c7 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 37.48422348617063 + value: 30.377834534339208 class: ThermoData xyz_dict: coords: @@ -1113,7 +1113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.19136185526366 + value: 46.29920743147865 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index ca0f285719..73563a101e 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.279955549255085 + value: 54.09185037415683 class: ThermoData xyz_dict: coords: @@ -593,7 +593,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.71370872302771 + value: 54.12344540245256 class: ThermoData xyz_dict: coords: @@ -849,7 +849,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.83885554510025 + value: 56.353431039070635 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index 132f312ae4..57427e4622 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -249,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.1526111208951253 + value: 1.9264490993242105 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index 526b156b02..01c805c3ee 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -225,7 +225,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.190625646309126 + value: -17.340800222809083 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index e999ba8346..3bc0d1ea06 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -226,7 +226,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 31.01898801001536 + value: 29.711859469420155 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index 9d3dc6d96c..7e006821cf 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -402,7 +402,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -102.99739323586635 + value: -106.34159820722664 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index b7657ef3ed..e98aa5cba0 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -363,7 +363,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -4.020781086696443 + value: -7.310750201182528 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index 6de26996dc..ece0691318 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -402,7 +402,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -157.6429733124391 + value: -161.97256318872982 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index 84508dccae..b3aefa0db6 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -62.08689406729311 + value: -66.19354172283677 class: ThermoData xyz_dict: coords: @@ -1268,7 +1268,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -64.99831887918006 + value: -65.32362676378196 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index f97de088fe..4a06861fa4 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -91.22654775415059 + value: -94.36251803787775 class: ThermoData xyz_dict: coords: @@ -387,7 +387,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -89.75292546167348 + value: -89.30279373311679 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 51d83c3f40..72a41195c4 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.81423900754322 + value: 25.860241906886152 class: ThermoData xyz_dict: coords: @@ -387,7 +387,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.70245052879321 + value: 33.784615790476344 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index f49217295e..a0e33d1155 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.78648643220781 + value: -27.764918690287672 class: ThermoData xyz_dict: coords: @@ -345,7 +345,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.383683315088554 + value: -19.446508639316114 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 9301b8fee7..e2d2a7a69d 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -142.61736628909367 + value: -146.5537307061581 class: ThermoData xyz_dict: coords: @@ -629,7 +629,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -140.1458566310528 + value: -140.20042356663788 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index 67cd3bc79d..52b1220311 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.801432148792625 + value: -34.66427430698386 class: ThermoData xyz_dict: coords: @@ -387,7 +387,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.541598339946447 + value: -29.03033041606263 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 6b72b1edc6..09cb8816c8 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.251081198513699 + value: -14.09903089412691 class: ThermoData xyz_dict: coords: @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.271270764651838 + value: -14.890106687508542 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 04d7467992..ea28b57853 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.505642851837745 + value: 24.70350324912078 class: ThermoData xyz_dict: coords: @@ -130,103 +130,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.08554423035296 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 0.498795 - - - 0.0 - - 0.0 - - -1.061564 - isotopes: - - 35 - - 16 - symbols: - - Cl - - O - LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: 22.234461139550532 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 0.508489 - - - 0.0 - - 0.0 - - -1.071259 - isotopes: - - 35 - - 16 - symbols: - - Cl - - O - LevelOfTheory(method='cbs4m',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: 31.91654242245754 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 0.563181 - - - 0.0 - - 0.0 - - -1.125951 - isotopes: - - 35 - - 16 - symbols: - - Cl - - O - LevelOfTheory(method='g4',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: 26.329571845837947 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 0.514936 - - - 0.0 - - 0.0 - - -1.077706 - isotopes: - - 35 - - 16 - symbols: - - Cl - - O - LevelOfTheory(method='g4mp2',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: 27.11175119131743 + value: 24.66613094127954 class: ThermoData xyz_dict: coords: @@ -298,7 +202,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.36683262771071 + value: 24.415034025491103 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 65a17370d6..0cc72482ca 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 19.2363867350987 + value: 17.659819331272 class: ThermoData xyz_dict: coords: @@ -416,7 +416,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.698160289868444 + value: 21.602014468575828 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index 8d92f7902a..13ba7c47ba 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.596529846794745 + value: 53.90430739895986 class: ThermoData xyz_dict: coords: @@ -351,7 +351,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.23920222565325 + value: 61.03062216471042 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index cde4c1ae4b..eb215df549 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.883389689174482 + value: -27.570661109035573 class: ThermoData xyz_dict: coords: @@ -771,7 +771,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.90929999824796 + value: -26.540152930494674 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index 0e51f3a46c..9fe20d850b 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.225572708516097 + value: -26.320795072260815 class: ThermoData xyz_dict: coords: @@ -558,7 +558,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.321938362466458 + value: -22.69060926393682 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index 575b87eaf1..d7bf49d901 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.7628386038374777 + value: -5.961848755725997 class: ThermoData xyz_dict: coords: @@ -388,7 +388,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.4174772421986557 + value: -2.1710360570754563 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index d92f4716fc..dad9f0a690 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.588209610197516 + value: -20.414561765930237 class: ThermoData xyz_dict: coords: @@ -558,7 +558,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.76487410723684 + value: -20.19148681888624 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index d4b8c45839..1f6d255722 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.242970838388366 + value: 26.860269342055542 class: ThermoData xyz_dict: coords: @@ -488,7 +488,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.896887108150153 + value: 26.501669125737955 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index e552afc79c..c4f1f2e49c 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 76.23739047783981 + value: 75.1590446468665 class: ThermoData xyz_dict: coords: @@ -416,7 +416,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 79.48391532161311 + value: 79.21142664707031 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index 793f5efbf3..0e4d97d40b 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.96513410543574 + value: 30.534489040219487 class: ThermoData xyz_dict: coords: @@ -487,7 +487,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.75391167615624 + value: 35.8959137554011 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index 263f783db7..fd698a9bbf 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -169.93650113792984 + value: -172.67836741523408 class: ThermoData xyz_dict: coords: @@ -558,7 +558,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -171.8174146311811 + value: -174.80696748386663 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index a3d5422af1..a686d0c4a2 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.05949087474967 + value: 30.68119685941626 class: ThermoData xyz_dict: coords: @@ -417,7 +417,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.453816767175287 + value: 30.9459391260523 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 6dc48c8144..cef8192cc4 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.144746352246729 + value: -2.929588995195476 class: ThermoData xyz_dict: coords: @@ -181,109 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.5072307288282605 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 1.108101 - - 0.106706 - - 0.0 - - - -0.179146 - - 0.007494 - - 0.0 - - - -1.32888 - - -0.021592 - - 0.0 - - - 1.516188 - - -0.766098 - - 0.0 - isotopes: - - 16 - - 12 - - 14 - - 1 - symbols: - - O - - C - - N - - H - LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: 1.3545357513790786 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 1.109404 - - 0.107154 - - 0.0 - - - -0.182724 - - 0.00525 - - 0.0 - - - -1.335849 - - -0.017917 - - 0.0 - - - 1.525431 - - -0.767977 - - 0.0 - isotopes: - - 16 - - 12 - - 14 - - 1 - symbols: - - O - - C - - N - - H - LevelOfTheory(method='cbs4m',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: -5.597393881086117 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 1.105695 - - 0.093114 - - 0.0 - - - -0.200673 - - 0.0203 - - -0.0 - - - -1.339736 - - -0.017838 - - 0.0 - - - 1.550976 - - -0.769067 - - 0.0 - isotopes: - - 16 - - 12 - - 14 - - 1 - symbols: - - O - - C - - N - - H - LevelOfTheory(method='cbsqb3g16',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: -7.003381435608688 + value: -3.1434957013727285 class: ThermoData xyz_dict: coords: @@ -487,7 +385,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.9294406553761597 + value: 1.289726035881346 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index bf2f5c1f8a..e40cf5d8ae 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.378320774414339 + value: 1.3850289111543077 class: ThermoData xyz_dict: coords: @@ -300,7 +300,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.786985804767888 + value: 2.5902713376255115 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index 57201ab020..054b5d2ecd 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.70720063631259 + value: 16.39672860790854 class: ThermoData xyz_dict: coords: @@ -345,7 +345,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.644014325173472 + value: 22.66280732508889 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 933820b30f..906d48a577 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.48793753481346 + value: 31.313519987068695 class: ThermoData xyz_dict: coords: @@ -271,7 +271,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 36.00459238767088 + value: 35.290024847667695 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index f2262976b7..cd362f16c4 100644 --- a/input/reference_sets/main/Cyanogen.yml +++ b/input/reference_sets/main/Cyanogen.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 75.97768914852628 + value: 74.04389027453632 class: ThermoData xyz_dict: coords: @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 79.00046869766022 + value: 82.22223152531038 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index cea067dd99..2c44499052 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.42866657808976 + value: 6.293584301480983 class: ThermoData xyz_dict: coords: @@ -981,7 +981,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.852498287454429 + value: 8.330421032384907 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 9768f115da..d1b79593a4 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 41.85505458907345 + value: 38.59338065067307 class: ThermoData xyz_dict: coords: @@ -913,7 +913,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.31063853463723 + value: 43.71731665771815 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index 8102798f3a..a134c38943 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - 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- 0.256629 - - - 1.154455 - - 0.563129 - - -0.154241 - - - 1.286036 - - -1.520391 - - -0.840696 - - - 1.384466 - - -1.354384 - - 0.900561 - - - -0.930795 - - -1.36717 - - 1.156599 - - - -1.048275 - - -1.914115 - - -0.508095 - - - -2.222892 - - 0.44479 - - 0.200671 - - - -1.343076 - - 0.358343 - - -1.325836 - - - -0.268146 - - 2.255094 - - -0.157119 - - - -0.217156 - - 1.336892 - - 1.34931 - - - 2.013005 - - 0.906324 - - 0.429862 - - - 1.372427 - - 0.794479 - - -1.203213 + - - 1.1428829358 + - 0.6096578893 + - -0.0599394274 + - - -0.2603995722 + - 1.2653258686 + - -0.0809706542 + - - -1.2562539989 + - 0.1321339476 + - 0.2114452196 + - - -0.5350537047 + - -1.1273758866 + - -0.2647468588 + - - 0.9031839637 + - -0.8892755265 + - 0.1940524706 + - - 1.7896825717 + - 1.0472250624 + - 0.7018382214 + - - 1.6452725158 + - 0.759577279 + - -1.0176399355 + - - -0.4608183247 + - 1.6946907835 + - -1.0650385858 + - - -0.3471564165 + - 2.080510275 + - 0.6387235631 + - - -2.2237610462 + - 0.2862615638 + - -0.2693501178 + - - -1.4385270211 + - 0.058681708 + - 1.2880106822 + - - -0.9660702473 + - -2.0482606704 + - 0.1323491012 + - - -0.5747451777 + - -1.1899796851 + - -1.357392715 + - - 1.6291267835 + - -1.5258566786 + - -0.3142761343 + - - 0.98083862 + - -1.105647392 + - 1.2637314214 isotopes: - 12 - 12 @@ -995,7 +105,7 @@ calculated_data: - H - H - H - LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -1173,63 +283,63 @@ calculated_data: - H - H - H - LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.797997527913795 + value: -15.106587423153702 class: ThermoData xyz_dict: coords: class: np_array object: - - - 0.882403 - - -0.952925 - - 0.010486 - - - -0.652796 - - -1.106832 - - 0.127222 - - - -1.227437 - - 0.265831 - - -0.239116 - - - -0.16092 - - 1.238913 - - 0.258132 - - - 1.146644 - - 0.559837 - - -0.155971 - - - 1.27783 - - -1.514093 - - -0.836735 - - - 1.377278 - - -1.342389 - - 0.900978 - - - -0.926743 - - -1.352848 - - 1.155595 - - - -1.042458 - - -1.905363 - - -0.504606 - - - -2.212467 - - 0.442917 - - 0.194489 - - - -1.325485 - - 0.356503 - - -1.325123 - - - -0.267101 - - 2.244598 - - -0.150638 - - - -0.215733 - - 1.318447 - - 1.348247 - - - 2.004248 - - 0.902511 - - 0.423651 - - - 1.355855 - - 0.789828 - - -1.203575 + - - 1.1428829358 + - 0.6096578893 + - -0.0599394274 + - - -0.2603995722 + - 1.2653258686 + - -0.0809706542 + - - -1.2562539989 + - 0.1321339476 + - 0.2114452196 + - - -0.5350537047 + - -1.1273758866 + - -0.2647468588 + - - 0.9031839637 + - -0.8892755265 + - 0.1940524706 + - - 1.7896825717 + - 1.0472250624 + - 0.7018382214 + - - 1.6452725158 + - 0.759577279 + - -1.0176399355 + - - -0.4608183247 + - 1.6946907835 + - -1.0650385858 + - - -0.3471564165 + - 2.080510275 + - 0.6387235631 + - - -2.2237610462 + - 0.2862615638 + - -0.2693501178 + - - -1.4385270211 + - 0.058681708 + - 1.2880106822 + - - -0.9660702473 + - -2.0482606704 + - 0.1323491012 + - - -0.5747451777 + - -1.1899796851 + - -1.357392715 + - - 1.6291267835 + - -1.5258566786 + - -0.3142761343 + - - 0.98083862 + - -1.105647392 + - 1.2637314214 isotopes: - 12 - 12 diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index 58dbcc852d..435dc017d4 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.106954098820895 + value: -13.253216086504024 class: ThermoData xyz_dict: coords: @@ -1339,7 +1339,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.878942512439228 + value: -7.249275806354662 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index 8ca9b26a39..e2b01d6e1e 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.475310114551636 + value: 8.34191732728193 class: ThermoData xyz_dict: coords: @@ -1047,7 +1047,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.856058425643758 + value: 15.102503602949394 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index da049cba37..514804818f 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 127.11779282974719 + value: 124.72089636498322 class: ThermoData xyz_dict: coords: @@ -630,7 +630,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 131.1441535943827 + value: 130.25738591243612 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 861b8c8285..55315ebf9b 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 118.16792050378929 + value: 116.3578007171885 class: ThermoData xyz_dict: coords: @@ -586,7 +586,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 120.56432764151926 + value: 119.26161475638693 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index 2025bc57ea..3e06d822e5 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.435369629970236 + value: 13.302463994686404 class: ThermoData xyz_dict: coords: @@ -842,7 +842,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.915142604209176 + value: 13.724147446185532 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index f7417972f9..ea0c33a64f 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.918364693351904 + value: 45.42903338306037 class: ThermoData xyz_dict: coords: @@ -145,7 +145,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.97563906425321 + value: 45.32745284259769 class: ThermoData xyz_dict: coords: @@ -849,7 +849,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 51.26253358503746 + value: 49.99872032350952 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index 700cc50143..a661be782d 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 70.50807480469048 + value: 68.3031602141886 class: ThermoData xyz_dict: coords: @@ -651,7 +651,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 73.16249721677546 + value: 71.98869982522866 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index 7c0b48d90e..6d12e3520c 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 119.9457272636308 + value: 118.00681214730398 class: ThermoData xyz_dict: coords: @@ -558,7 +558,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 124.55468296603775 + value: 122.90166406859761 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 06d2a93f77..20e60a9492 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 59.7691524953392 + value: 60.19037001102834 class: ThermoData xyz_dict: coords: @@ -417,7 +417,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.19390658314171 + value: 55.42945386921028 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index aec3e3f76b..a64501e063 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 246.78717782357344 + value: 247.31748814301804 class: ThermoData xyz_dict: coords: @@ -416,7 +416,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 247.91811757342228 + value: 246.82750647116936 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index 0f47af2283..7d706ec432 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -249,7 +249,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.366841570224906 + value: 4.473232189191605 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index 86867b6f91..e33351ba08 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -317,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.81883374074584 + value: -26.922018877377486 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index e57e5b1945..03123753dc 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.25067042064305295 + value: 0.0025335258268591905 class: ThermoData xyz_dict: coords: @@ -129,151 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.14513940970876957 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 0.994603 - - - 0.0 - - 0.0 - - -0.994603 - isotopes: - - 35 - - 35 - symbols: - - Cl - - Cl - LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: -1.0785419856630345 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 1.00675 - - - 0.0 - - 0.0 - - -1.00675 - isotopes: - - 35 - - 35 - symbols: - - Cl - - Cl - LevelOfTheory(method='cbs4m',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: 0.4032880429156733 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 0.998189 - - - 0.0 - - 0.0 - - -0.998189 - isotopes: - - 35 - - 35 - symbols: - - Cl - - Cl - LevelOfTheory(method='cbsqb3g16',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: -0.30467366739378815 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 1.018396 - - - 0.0 - - 0.0 - - -1.018396 - isotopes: - - 35 - - 35 - symbols: - - Cl - - Cl - LevelOfTheory(method='g4',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: 1.018202281686031 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 1.008244 - - - 0.0 - - 0.0 - - -1.008244 - isotopes: - - 35 - - 35 - symbols: - - Cl - - Cl - LevelOfTheory(method='g4mp2',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: 1.6507417039747112 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 1.008244 - - - 0.0 - - 0.0 - - -1.008244 - isotopes: - - 35 - - 35 - symbols: - - Cl - - Cl - LevelOfTheory(method='rocbsqb3',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: -0.3714952534957081 + value: -0.13012800825824117 class: ThermoData xyz_dict: coords: @@ -345,7 +201,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.39648213676177524 + value: -0.17317103692834623 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index a3d137f6bd..bc18347254 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.99557835561103 + value: 54.966202752548604 class: ThermoData xyz_dict: coords: @@ -487,7 +487,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 62.949368261580474 + value: 61.96634349108143 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index 801ef4a3cc..f44a6c52f2 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.460150761212848 + value: -23.919780154949404 class: ThermoData xyz_dict: coords: @@ -558,7 +558,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -21.613616984065594 + value: -22.455880024315533 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 29d06f7cbc..552fe2d491 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.73276685092263 + value: 19.91427459328382 class: ThermoData xyz_dict: coords: @@ -488,7 +488,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.900892608142083 + value: 20.044165010789456 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 6fc0cad771..962c19dfb3 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.39310558613616 + value: 52.79503311132779 class: ThermoData xyz_dict: coords: @@ -184,7 +184,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.179312012070426 + value: 60.00754436337004 class: ThermoData xyz_dict: coords: @@ -416,7 +416,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.148367803786826 + value: 57.86012849335628 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index f91569f713..44380c9c24 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.3765756672522 + value: -50.05402725331758 class: ThermoData xyz_dict: coords: @@ -1245,7 +1245,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.18979990873983 + value: -42.35879096657439 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index 336c3c82e7..4e21d617c5 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.779077700115895 + value: -28.772544309549698 class: ThermoData xyz_dict: coords: @@ -1410,7 +1410,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.53846594250929 + value: -27.213687520320445 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index c74df86dfc..fe71fe7319 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.6912144548070556 + value: 0.4467302423579861 class: ThermoData xyz_dict: coords: @@ -345,7 +345,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.1248775739504604 + value: -2.2594507091911638 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 82939b41a9..7d0788c8f0 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -118.48165577512435 + value: -121.27276260138458 class: ThermoData xyz_dict: coords: @@ -558,7 +558,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -118.50856927660074 + value: -121.14129604845601 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 519b54db09..5a3835a499 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - 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xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 0.713798 - - - 0.0 - - 0.0 - - -0.635178 - isotopes: - - 16 - - 19 - symbols: - - O - - F - LevelOfTheory(method='cbs4m',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: 52.53270229323199 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 1.223558 - - - 0.0 - - 0.0 - - -1.144938 - isotopes: - - 16 - - 19 - symbols: - - O - - F - LevelOfTheory(method='cbsqb3g16',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: 26.140809520889373 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 0.714838 - - - 0.0 - - 0.0 - - -0.636218 - isotopes: - - 16 - - 19 - symbols: - - O - - F - LevelOfTheory(method='g4',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: 27.56895729800776 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 0.709962 - - - 0.0 - - 0.0 - - -0.631342 - isotopes: - - 16 - - 19 - symbols: - - O - - F - LevelOfTheory(method='g4mp2',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: 27.564910937633055 + value: 27.035551209405593 class: ThermoData xyz_dict: coords: @@ -322,7 +202,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.98998624353586 + value: 23.264093617162963 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index 61d9be0a14..c4b9621468 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 224.65394043692874 + value: 224.4192744990328 class: ThermoData xyz_dict: coords: @@ -46,7 +46,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 224.41104556782332 + value: 225.3483859922962 class: ThermoData xyz_dict: coords: @@ -182,7 +182,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 222.83502380777685 + value: 224.63349356464738 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 188fa5bc47..06bad88c31 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -24.790650061608545 + value: -26.471013389808295 class: ThermoData xyz_dict: coords: @@ -487,7 +487,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.988138231333448 + value: -22.753986294204175 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index b5a8524712..45a04c9fe3 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.59811893053242 + value: -111.6744101535616 class: ThermoData xyz_dict: coords: @@ -147,177 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -100.51069957985484 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 0.30183 - - - -1.131541 - - 0.0 - - -0.211097 - - - 1.131541 - - 0.0 - - -0.211097 - - - 0.0 - - 0.0 - - 1.467518 - isotopes: - - 12 - - 16 - - 16 - - 1 - symbols: - - C - - O - - O - - H - ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) - : class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: -100.77546274146367 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 0.311744 - - - -1.130284 - - 0.0 - - -0.208339 - - - 1.130284 - - 0.0 - - -0.208339 - - - 0.0 - - 0.0 - - 1.452086 - isotopes: - - 12 - - 16 - - 16 - - 1 - symbols: - - C - - O - - O - - H - LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: -105.2525209045067 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 0.31217 - - - -1.134641 - - 0.0 - - -0.209399 - - - 1.134641 - - 0.0 - - -0.209399 - - - 0.0 - - 0.0 - - 1.45378 - isotopes: - - 12 - - 16 - - 16 - - 1 - symbols: - - C - - O - - O - - H - LevelOfTheory(method='cbs4m',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: -118.24614588314394 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - -0.0 - - 0.0 - - 0.315553 - - - -1.135317 - - -0.0 - - -0.204778 - - - 1.135317 - - -0.0 - - -0.204778 - - - 0.0 - - -0.0 - - 1.441156 - isotopes: - - 12 - - 16 - - 16 - - 1 - symbols: - - C - - O - - O - - H - LevelOfTheory(method='cbsqb3g16',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: -116.00033209249999 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - -0.0 - - -0.0 - - 0.3051 - - - -1.137582 - - 0.0 - - -0.209338 - - - 1.137582 - - -0.0 - - -0.209338 - - - -0.0 - - 0.0 - - 1.46073 - isotopes: - - 12 - - 16 - - 16 - - 1 - symbols: - - C - - O - - O - - H - LevelOfTheory(method='g4',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: -113.20850058553624 + value: -112.21846667703173 class: ThermoData xyz_dict: coords: @@ -487,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -104.085175449745 + value: -103.91210907421677 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index 55a251af6a..29e7902823 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -87.67388150961202 + value: -90.64849168205005 class: ThermoData xyz_dict: coords: @@ -519,7 +519,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -85.85396409506163 + value: -85.72481571941708 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index 08ea872f68..c553570d1b 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.714303711569802 + value: 3.110618834642285 class: ThermoData xyz_dict: coords: @@ -387,7 +387,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.679253902493464 + value: 11.068898210519539 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index e577b4ebf7..d62bebf1ac 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.01463979562693 + value: -45.12512529441045 class: ThermoData xyz_dict: coords: @@ -487,7 +487,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.41451353164607 + value: -41.38873362345125 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index 63b4b822ab..9e5841e58f 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -90.1098107080227 + value: -92.31941772475646 class: ThermoData xyz_dict: coords: @@ -453,7 +453,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -89.8048583553209 + value: -90.46182612883553 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index 317b3ac34b..45d99a684b 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.188346817094306 + value: 9.430673906724197 class: ThermoData xyz_dict: coords: @@ -417,7 +417,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.74039254065984 + value: 13.00272608194962 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index 7f9fb7d97f..2c1520d7e4 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -26.138841109629112 + value: -29.79271543398387 class: ThermoData xyz_dict: coords: @@ -488,7 +488,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.55817758631748 + value: -27.52558860096463 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index 0052c13f67..3d386b0f2b 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.19918492926568 + value: 55.95238420121669 class: ThermoData xyz_dict: coords: @@ -487,7 +487,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 58.82659211850713 + value: 59.01873084020399 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index fad376ad25..9112a0b630 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.439762536771745 + value: 51.97789667809159 class: ThermoData xyz_dict: coords: @@ -1055,7 +1055,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 66.57981587077687 + value: 66.33073914931732 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index 6262da03e6..0ae55bade8 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.1845493909135083 + value: -8.118681475485207 class: ThermoData xyz_dict: coords: @@ -783,7 +783,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.3765499860785262 + value: 0.8259326473199224 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index 789fea7b16..23950fbf51 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -47.48935351603031 + value: -51.59813737805224 class: ThermoData xyz_dict: coords: @@ -629,7 +629,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -43.50482126025933 + value: -43.594735348245266 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index 961990dcbb..5f2709af21 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.672742794820955 + value: 24.589613872425844 class: ThermoData xyz_dict: coords: @@ -629,7 +629,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.51970130831355 + value: 18.03784680278602 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index cc671407ae..706604bc1e 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.03351258618413 + value: 32.28384507950183 class: ThermoData xyz_dict: coords: @@ -913,7 +913,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.591917857423763 + value: 22.870838915866887 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index 2996c7e27e..946b845e0c 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.448872851904376 + value: 54.75315417564108 class: ThermoData xyz_dict: coords: @@ -559,7 +559,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.76564868867704 + value: 46.210957828157824 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index 75b3f0863a..dcfd403920 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 72.1718492953924 + value: 71.41671292666773 class: ThermoData xyz_dict: coords: @@ -487,7 +487,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 63.84864144406687 + value: 64.91351861772293 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index f9a9733e44..715451185e 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -225,7 +225,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.443015210412174 + value: -11.01175612303948 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index dff2e364e7..b92461b4bb 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.304391237021925 + value: -22.374413617620437 class: ThermoData xyz_dict: coords: @@ -129,151 +129,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -23.024806695049843 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 0.070661 - - - 0.0 - - 0.0 - - -1.207613 - isotopes: - - 35 - - 1 - symbols: - - Cl - - H - LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: -22.07903309501692 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 0.072544 - - - 0.0 - - 0.0 - - -1.209496 - isotopes: - - 35 - - 1 - symbols: - - Cl - - H - LevelOfTheory(method='cbs4m',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: -22.269861172118677 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 0.065128 - - - 0.0 - - 0.0 - - -1.20208 - isotopes: - - 35 - - 1 - symbols: - - Cl - - H - LevelOfTheory(method='cbsqb3g16',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: -21.486211730865126 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 0.072934 - - - 0.0 - - 0.0 - - -1.209887 - isotopes: - - 35 - - 1 - symbols: - - Cl - - H - LevelOfTheory(method='g4',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: -20.081649752879617 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 0.07336 - - - 0.0 - - 0.0 - - -1.210313 - isotopes: - - 35 - - 1 - symbols: - - Cl - - H - LevelOfTheory(method='g4mp2',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: -19.445396936718563 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.0 - - 0.0 - - 0.07336 - - - 0.0 - - 0.0 - - -1.210313 - isotopes: - - 35 - - 1 - symbols: - - Cl - - H - LevelOfTheory(method='rocbsqb3',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: -21.587118571737935 + value: -22.164971046045597 class: ThermoData xyz_dict: coords: @@ -345,7 +201,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.136646732205175 + value: -22.227740031607457 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index 1ec4020568..6d715cb4f9 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.27915035051868 + value: 31.322363914834124 class: ThermoData xyz_dict: coords: @@ -387,7 +387,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 35.48998781866039 + value: 35.64925240013115 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 668154e945..3dfce1987a 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -65.61051693242511 + value: -65.41359923093336 class: ThermoData xyz_dict: coords: @@ -345,7 +345,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -63.88911614851808 + value: -64.08427588092489 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index 6adb417191..3fe33dbe78 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.14834067694548 + value: 45.121165345245025 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.384094713619504 + value: 45.173660451295376 class: ThermoData xyz_dict: coords: @@ -300,7 +300,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.51291021009993 + value: 47.82444023143831 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index b5b7474870..fd51093cc0 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.884942456264827 + value: -31.56395588853557 class: ThermoData xyz_dict: coords: @@ -487,7 +487,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.58162803267757 + value: -27.322960631354416 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index 511e27ff9d..ee8eeebdc9 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.157806215462844 + value: -5.455473164800461 class: ThermoData xyz_dict: coords: @@ -387,7 +387,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.439650285057911 + value: -5.622490792799388 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 57480f4f58..48ac65247d 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.35529456015918 + value: -31.8906335476402 class: ThermoData xyz_dict: coords: @@ -345,7 +345,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.135684270236268 + value: -14.858528181811572 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index ee65450724..2c3f1a682b 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.8589724126802 + value: -42.717958390780076 class: ThermoData xyz_dict: coords: @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.243725165893736 + value: -29.57201274614672 class: ThermoData xyz_dict: coords: @@ -488,7 +488,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.358741960924256 + value: -38.015237612585366 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 19451e6917..47d5cf81e8 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.652849662568096 + value: 8.83969311810046 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 0b286ffe66..c8358189d8 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.627273502056203 + value: -9.498637606140683 class: ThermoData xyz_dict: coords: @@ -519,7 +519,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.981923173433234 + value: -10.624433267418368 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index 3e7bda22fd..a5d09fbc6c 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.770853178765882 + value: -3.9715724378776605 class: ThermoData xyz_dict: coords: @@ -520,7 +520,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -2.4650147844353616 + value: -2.3648517129279005 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index 6f05542eac..1ce927f881 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.04964124669718 + value: 25.34560624958458 class: ThermoData xyz_dict: coords: @@ -487,7 +487,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.831374146988672 + value: 29.79269386943001 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index c4a628e0a1..fb8d8c3611 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 170.00753987545644 + value: 168.84426812406576 class: ThermoData xyz_dict: coords: @@ -558,7 +558,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 170.58377264493706 + value: 170.79828599939367 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index 71f842c35d..2338a22db7 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 144.15349663473532 + value: 142.1723552116425 class: ThermoData xyz_dict: coords: @@ -317,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 142.5783704173078 + value: 146.46057091067652 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index be720a5f3b..0f57c2b2a3 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -225,7 +225,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -16.043934583562706 + value: -17.38604521779387 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index de73016f88..ec0a9423cb 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -300,7 +300,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.210408135686045 + value: -13.628174717584425 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index 7541aa217c..b96b44761d 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.70054573214278 + value: -18.587129712133216 class: ThermoData xyz_dict: coords: @@ -387,7 +387,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.68479790722425 + value: -15.604773595416217 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 100907620f..e7ce05111a 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.361278178940292 + value: -20.473436866646804 class: ThermoData xyz_dict: coords: @@ -126,65 +126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.171141629831578 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.685027 - - 0.11983 - - 0.0 - - - -0.709586 - - -0.016492 - - 0.0 - - - 0.930928 - - -0.818363 - - 0.0 - isotopes: - - 16 - - 19 - - 1 - symbols: - - O - - F - - H - ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',))) - : class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: -19.300627558165417 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 0.687195 - - 0.118143 - - 0.0 - - - -0.712847 - - -0.015889 - - 0.0 - - - 0.932021 - - -0.817278 - - 0.0 - isotopes: - - 16 - - 19 - - 1 - symbols: - - O - - F - - H - LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: -20.20963040963408 + value: -20.435396235885207 class: ThermoData xyz_dict: coords: @@ -416,7 +358,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.46533512097149 + value: -19.948031676858655 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 178b87a965..6f66820380 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -22.53327513342942 + value: -25.25496035901064 class: ThermoData xyz_dict: coords: @@ -321,7 +321,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.14149219074618 + value: -18.80235930950924 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index 01941231ca..cf7f2093b0 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 84.16964731705089 + value: 85.18678021717925 class: ThermoData xyz_dict: coords: @@ -322,7 +322,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.11247549364084 + value: 83.51990631265363 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index 563f266460..f83474cd0c 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 70.45641965047776 + value: 69.9834056611025 class: ThermoData xyz_dict: coords: @@ -182,7 +182,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 72.3134781811949 + value: 69.86201747836743 class: ThermoData xyz_dict: coords: @@ -454,7 +454,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 68.81580305268575 + value: 69.27024171067718 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index c446aaa00c..3076cde9a0 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.8981571260139183 + value: -3.7331721542526206 class: ThermoData xyz_dict: coords: @@ -1055,7 +1055,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.8693374257414928 + value: 0.6801188727297424 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index 68a85cc434..e918ff429c 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -25.604316798665486 + value: -27.668921576253446 class: ThermoData xyz_dict: coords: @@ -419,7 +419,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.98747438388392 + value: -27.402965029562413 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index 1f9076a38e..e208a4f5dc 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.88232425235198 + value: 41.363677903032055 class: ThermoData xyz_dict: coords: @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.3063015424259 + value: 41.06333308164582 class: ThermoData xyz_dict: coords: @@ -351,7 +351,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 42.2162323592971 + value: 42.34700485382101 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 0dd5279723..b66d18808b 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.559515916593924 + value: 18.609890516324043 class: ThermoData xyz_dict: coords: @@ -968,7 +968,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.477586683423354 + value: 55.49893832647623 class: ThermoData xyz_dict: coords: @@ -1126,7 +1126,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.486084585981143 + value: 27.51989912597508 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index ab4835262e..6a228f89b9 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -8.742294868727651 + value: -11.282634607532792 class: ThermoData xyz_dict: coords: @@ -519,7 +519,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.899981212160684 + value: -7.608658891759396 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index 4c749b74d9..09d7e7d96f 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 65.01015784844229 + value: 62.07911715682135 class: ThermoData xyz_dict: coords: @@ -700,7 +700,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 70.20533150239203 + value: 69.90203164758603 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index 0a4a97a04d..88a2589561 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -66.52672258675032 + value: -73.77703504997858 class: ThermoData xyz_dict: coords: @@ -611,7 +611,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -89.11599937433142 + value: -73.78596953219828 class: ThermoData xyz_dict: coords: @@ -1055,7 +1055,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -64.51841724153006 + value: -66.42981352896253 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index adcaf62179..34da4c0535 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.332365649036255 + value: -17.658560732506746 class: ThermoData xyz_dict: coords: @@ -519,7 +519,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.09627289654711 + value: -18.04516667726189 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index fb1decf1e6..99c66a953b 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.1567783449532705 + value: -6.293540133209105 class: ThermoData xyz_dict: coords: @@ -629,7 +629,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.435905914257915 + value: -5.854128449962412 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 1581e2a93a..479d8397a5 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - 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units: kcal/mol - value: -25.451134335609815 + value: -24.948021928865312 class: ThermoData xyz_dict: coords: @@ -1377,7 +857,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.98230838467118 + value: -20.68252506760383 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index d6780c6819..7f0445c1ca 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -107.24793750015988 + value: -108.99731975706713 class: ThermoData xyz_dict: coords: @@ -519,7 +519,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -109.46031735668134 + value: -110.99473336069525 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 541e6679a5..9c99b0075c 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 92.91387163765727 + value: 93.12699524628766 class: ThermoData xyz_dict: coords: @@ -417,7 +417,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 94.17609372280226 + value: 94.60929546994211 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index b0d8d6f74e..87d07a5364 100644 --- a/input/reference_sets/main/Methyleneamidogen anion.yml +++ b/input/reference_sets/main/Methyleneamidogen anion.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 48.04003121723741 + value: 46.82693563791957 class: ThermoData xyz_dict: coords: @@ -181,7 +181,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 50.275258449830595 + value: 50.52801500913211 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index 6bef930ae2..411a025276 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 57.573325022744925 + value: 57.34971651379509 class: ThermoData xyz_dict: coords: @@ -216,7 +216,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.69846550618577 + value: 58.175127099008584 class: ThermoData xyz_dict: coords: @@ -454,7 +454,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 56.18566485218622 + value: 56.41534190112269 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index f4ecd0fab8..1f84d7905b 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 141.04979660819748 + value: 140.9556989367646 class: ThermoData xyz_dict: coords: @@ -346,7 +346,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 145.42789848185774 + value: 145.34248436760922 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index d4e15b2128..7f20ef196d 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 260.4419994616076 + value: 260.7465274473248 class: ThermoData xyz_dict: coords: @@ -487,7 +487,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 260.95816391217255 + value: 260.86501370808503 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index cf7fdfd1b8..7902db81d6 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -19.054524648404453 + value: -23.10886207892072 class: ThermoData xyz_dict: coords: @@ -585,7 +585,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -13.081284850072946 + value: -13.356498209110752 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index 419773db81..cdb1bb74ae 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.597978983206469 + value: 3.3180393816515705 class: ThermoData xyz_dict: coords: @@ -234,227 +234,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.331981281681367 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 1.083248 - - -0.181802 - - -3.0e-05 - - - -0.158115 - - 0.537332 - - -0.000148 - - - -1.174229 - - -0.272883 - - 0.000187 - - - 1.139916 - - -0.798923 - - 0.895724 - - - 1.139761 - - -0.799482 - - -0.895409 - - - 1.863847 - - 0.576194 - - -0.000334 - isotopes: - - 12 - - 16 - - 16 - - 1 - - 1 - - 1 - symbols: - - C - - O - - O - - H - - H - - H - LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: 2.240855357567317 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 1.089765 - - -0.183509 - - -1.8e-05 - - - -0.160322 - - 0.543101 - - -7.6e-05 - - - -1.189205 - - -0.275803 - 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- H - - H - LevelOfTheory(method='g4mp2',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: 4.2826805692137295 + value: 3.4519164890870675 class: ThermoData xyz_dict: coords: @@ -586,7 +366,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.0123653713637073 + value: 2.510932898714522 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 6aa4e71cae..666b44f2d8 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 12.55817782497531 + value: 9.371874598066354 class: ThermoData xyz_dict: coords: @@ -913,7 +913,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 14.347890783401636 + value: 13.002420283337132 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index 1cedff4804..7f0c299398 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -67.68791508940241 + value: -72.03520628393258 class: ThermoData xyz_dict: coords: @@ -487,7 +487,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -71.44806303026529 + value: -71.682785892001 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index c5b3b8ba83..71dbd87bbd 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.419997293764215 + value: -31.42462771197233 class: ThermoData xyz_dict: coords: @@ -519,7 +519,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.818858054154894 + value: -32.868581699347125 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index a8e416748b..d23ca57894 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.478157585811214 + value: 21.823424739043773 class: ThermoData xyz_dict: coords: @@ -346,7 +346,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.15910812449291 + value: 20.891785887481397 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index 0cd9f5d09c..bb5db5f557 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 107.02041969290877 + value: 105.38963751588282 class: ThermoData xyz_dict: coords: @@ -346,7 +346,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 113.70886160322245 + value: 114.27624344866433 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 93c20a082b..c461f62129 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -39.22348504307503 + value: -43.269640596359295 class: ThermoData xyz_dict: coords: @@ -387,7 +387,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -38.28897239104704 + value: -38.4025641951434 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index b5eb7573ee..ca6ed27db5 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.079645689836077 + value: 15.724439647865319 class: ThermoData xyz_dict: coords: @@ -1197,7 +1197,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 27.447876314838727 + value: 26.90596685679393 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index cbb8818f64..c0b80ea9e9 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 11.237423210175312 + value: 8.911830448533452 class: ThermoData xyz_dict: coords: @@ -388,7 +388,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 5.726244801385154 + value: 5.967415884842725 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 92807b7004..fead2222e8 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -12.972144085253332 + value: -16.99124279516223 class: ThermoData xyz_dict: coords: @@ -651,7 +651,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.780407084789122 + value: -18.114843474524708 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index 614066f5c8..567efbf81f 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 231.11046492436196 + value: 228.89832595387554 class: ThermoData xyz_dict: coords: @@ -387,7 +387,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 228.41017858018859 + value: 228.5421637206722 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index c944bb0d11..c9ce58d7e7 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.545298936774127 + value: 20.436214203295645 class: ThermoData xyz_dict: coords: @@ -182,7 +182,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.108532850898264 + value: 20.470453958601418 class: ThermoData xyz_dict: coords: @@ -454,7 +454,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.542889800081763 + value: 17.301178714477032 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index f1a59f7267..b1f1cd6dc3 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.130882750238811 + value: 13.152053098598389 class: ThermoData xyz_dict: coords: @@ -416,7 +416,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 13.515700874017144 + value: 14.38911662781401 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index 678020dd75..41c892e76d 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.927936381894195 + value: 25.869422419990684 class: ThermoData xyz_dict: coords: @@ -387,7 +387,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.47353839630867 + value: 26.502312419363008 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index 94b6cd5296..8d4edcf600 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.150321417257278 + value: -17.935380172565576 class: ThermoData xyz_dict: coords: @@ -147,177 +147,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.747324131709284 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - -0.151547 - - -0.514717 - - 0.0 - - - -1.043331 - - 0.256527 - - 0.0 - - - 1.06399 - - 0.065575 - - 0.0 - - - 0.907887 - - 1.033381 - - 0.0 - isotopes: - - 14 - - 16 - - 16 - - 1 - symbols: - - N - - O - - O - - H - ? 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- 0.0 - - - 0.926312 - - 1.041517 - - 0.0 - isotopes: - - 14 - - 16 - - 16 - - 1 - symbols: - - N - - O - - O - - H - LevelOfTheory(method='cbs4m',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: -17.920243234934905 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - -0.183612 - - -0.541177 - - 0.0 - - - -1.072696 - - 0.249077 - - -0.0 - - - 1.091852 - - 0.083215 - - -0.0 - - - 0.941455 - - 1.04965 - - 0.0 - isotopes: - - 14 - - 16 - - 16 - - 1 - symbols: - - N - - O - - O - - H - LevelOfTheory(method='cbsqb3g16',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: -19.467653686372046 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - -0.169124 - - -0.52261 - - 0.0 - - - -1.060905 - - 0.250816 - - 0.0 - - - 1.084823 - - 0.073336 - - 0.0 - - - 0.922205 - - 1.039223 - - 0.0 - isotopes: - - 14 - - 16 - - 16 - - 1 - symbols: - - N - - O - - O - - H - LevelOfTheory(method='g4',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: -16.79112726109704 + value: -17.862177647568934 class: ThermoData xyz_dict: coords: @@ -487,7 +317,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.158613031165853 + value: -17.204786950630368 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index 90ce13eea5..0de8b9f0ae 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.577051427802918 + value: 19.893096214602718 class: ThermoData xyz_dict: coords: @@ -329,7 +329,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.540700746002127 + value: 17.107713260587165 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index ed8bd3a1c0..89426d8d27 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.360859424890677 + value: 16.284298037887744 class: ThermoData xyz_dict: coords: @@ -488,7 +488,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.7547872170237 + value: 9.961629796034384 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index bbbbefdf99..4d27d5f28c 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.453373616303317 + value: 2.749000241260663 class: ThermoData xyz_dict: coords: @@ -453,7 +453,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 1.0384133033715433 + value: 1.607992561776348 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 8cb98f6f3a..f5679f1127 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 28.934520976712275 + value: 22.6881539641204 class: ThermoData xyz_dict: coords: @@ -717,7 +717,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.91625744026497 + value: 34.567110062749855 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 433b7cc91e..147f3892c3 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -63.1040856929722 + value: -70.07797618386005 class: ThermoData xyz_dict: coords: @@ -1055,7 +1055,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.52162227743739 + value: -62.29997485046014 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index 0f7c52d09b..70649523c3 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.435481462067003 + value: -19.32405373219938 class: ThermoData xyz_dict: coords: @@ -913,7 +913,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.442517974824494 + value: -16.139604174307728 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index c1f50c653e..d2129d80ad 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.673870662590826 + value: -12.552844688607777 class: ThermoData xyz_dict: coords: @@ -63,7 +63,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.765846192926082 + value: -12.528880782523153 class: ThermoData xyz_dict: coords: @@ -700,7 +700,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.442397333934574 + value: -10.301919100672393 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index 5364c8c10e..e8fe7f3b5d 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 44.71882309203193 + value: 42.83772235114518 class: ThermoData xyz_dict: coords: @@ -420,7 +420,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 46.062951117088595 + value: 46.55293831601123 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index 27c200c24f..79ca9d1516 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 198.11648515995807 + value: 196.54954365083904 class: ThermoData xyz_dict: coords: @@ -416,7 +416,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 203.92887745253424 + value: 203.93638261417624 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 0718334106..d5c6293739 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 143.48530520785368 + value: 143.4693924776497 class: ThermoData xyz_dict: coords: @@ -487,7 +487,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 143.87398373514233 + value: 144.48351912769854 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index a9552057da..20d63aac0f 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 8.27402460176336 + value: 6.203667140803766 class: ThermoData xyz_dict: coords: @@ -68,7 +68,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 7.264245211822824 + value: 6.418843419418625 class: ThermoData xyz_dict: coords: @@ -416,7 +416,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 4.501315406082626 + value: 3.122153669600395 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index 347d62ba9e..b35dfe6cac 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 40.96105343436039 + value: 37.262937530879476 class: ThermoData xyz_dict: coords: @@ -416,7 +416,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.35234341488112 + value: 45.81609230362177 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index eed1cfa20a..a1e1b7647b 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.0657758151188905 + value: -0.3271065084793637 class: ThermoData xyz_dict: coords: @@ -487,7 +487,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 3.840016227626758 + value: 3.898655075475245 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 4d8154f049..3d45e6a964 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.3554845567579803 + value: -2.5682937462206175 class: ThermoData xyz_dict: coords: @@ -519,7 +519,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.22916715954489478 + value: 0.16295027110847085 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index c830efc091..3901949f63 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 61.723172910716386 + value: 55.390550463919574 class: ThermoData xyz_dict: coords: @@ -984,7 +984,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 72.38619101949597 + value: 72.05840990247705 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 98075ee6c3..96d41b26fe 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -14.850584055627323 + value: -21.618465939823352 class: ThermoData xyz_dict: coords: @@ -1047,7 +1047,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.93648519512212 + value: -8.21378986534425 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index bf67fcbfbe..6108be1d1f 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.713335378065103 + value: -37.66870659412202 class: ThermoData xyz_dict: coords: @@ -315,7 +315,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -20.740734556845016 + value: -21.906728802820183 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index c714ce72bf..2086a0b63d 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.336902685022256 + value: 13.855062847517278 class: ThermoData xyz_dict: coords: @@ -686,7 +686,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.71067821028105 + value: 13.738867089229 class: ThermoData xyz_dict: coords: @@ -982,7 +982,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.103396333808828 + value: 25.642257534656743 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 29a8b707c2..1466c98f82 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 85.91859066055727 + value: 80.90776828837289 class: ThermoData xyz_dict: coords: @@ -985,7 +985,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 92.62836617018664 + value: 92.51094527605119 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 631a05eb99..39a21f89b2 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 43.24762323715381 + value: 36.0206968222676 class: ThermoData xyz_dict: coords: @@ -1245,7 +1245,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 52.98305127138692 + value: 52.79364117335244 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 3c6c1b905e..034dd64bc3 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 276.5757977850355 + value: 271.4813194435538 class: ThermoData xyz_dict: coords: @@ -984,7 +984,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 281.818434946671 + value: 281.93573858287766 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 1e35d690f8..024b9c9590 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -51.93734161842381 + value: -54.514382448405975 class: ThermoData xyz_dict: coords: @@ -45,7 +45,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -52.36467359585685 + value: -53.358299965379615 class: ThermoData xyz_dict: coords: @@ -487,7 +487,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -49.45349324964165 + value: -49.863710379276704 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 5732858ca6..c674cc52eb 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -6.77251181535774 + value: -11.37639960389624 class: ThermoData xyz_dict: coords: @@ -1410,7 +1410,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -9.480167622144572 + value: -9.84934909880493 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 92349590fe..3c20d3b642 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - 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thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: -65.47022215263983 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 1.611866 - - -1.295596 - - 0.752934 - - - 1.321301 - - -0.166748 - - -0.236474 - - - 2.525899 - - 0.748052 - - -0.465811 - - - -0.102635 - - 0.866758 - - 0.322298 - - - -1.472922 - - -0.179184 - - -0.179689 - - - -1.327141 - - -1.231685 - - -0.749955 - - - -2.827002 - - 0.388948 - - 0.196983 - - - 0.740975 - - -1.94333 - - 0.870028 - - - 2.443215 - - -1.90732 - - 0.382871 - - - 1.891978 - - -0.899418 - - 1.734127 - - - 0.984257 - - -0.596168 - - -1.183263 - - - 2.841926 - - 1.234414 - - 0.463161 - - - 3.370459 - - 0.155233 - - -0.833188 - - - 2.307731 - - 1.526558 - - -1.201544 - - - -3.217715 - - -0.178545 - - 1.048273 - - - -2.775804 - - 1.443847 - - 0.473005 - - - -3.514606 - - 0.252015 - - -0.641376 - isotopes: - - 12 - - 12 - - 12 - - 32 - - 12 - - 16 - - 12 - - 1 - - 1 - - 1 - - 1 - - 1 - - 1 - - 1 - - 1 - - 1 - - 1 - symbols: - - C - - C - - C - - S - - C - - O - - C - - H - - H - - H - - H - - H - - H - - H - - H - - H - - H - LevelOfTheory(method='g4mp2',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: -66.80375947137826 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 1.611866 - - -1.295596 - - 0.752934 - - - 1.321301 - - -0.166748 - - -0.236474 - - - 2.525899 - - 0.748052 - - -0.465811 - - - -0.102635 - - 0.866758 - - 0.322298 - - - -1.472922 - - -0.179184 - - -0.179689 - - - -1.327141 - - -1.231685 - - -0.749955 - - - -2.827002 - - 0.388948 - - 0.196983 - - - 0.740975 - - -1.94333 - - 0.870028 - - - 2.443215 - - -1.90732 - - 0.382871 - - - 1.891978 - - -0.899418 - - 1.734127 - - - 0.984257 - - -0.596168 - - -1.183263 - - - 2.841926 - - 1.234414 - - 0.463161 - - - 3.370459 - - 0.155233 - - -0.833188 - - - 2.307731 - - 1.526558 - - -1.201544 - - - -3.217715 - - -0.178545 - - 1.048273 - - - -2.775804 - 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12 - 12 @@ -1107,7 +117,7 @@ calculated_data: - H - H - H - LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -1305,69 +315,69 @@ calculated_data: - H - H - H - LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'): + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.43550815178843 + value: -55.50885685865808 class: ThermoData xyz_dict: coords: class: np_array object: - - - 1.611139 - - -1.282529 - - 0.754314 - - - 1.311758 - - -0.174462 - - -0.244566 - - - 2.506106 - - 0.743714 - - -0.470005 - - - -0.10049 - - 0.844922 - - 0.293128 - - - -1.465775 - - -0.187592 - - -0.168233 - - - -1.340189 - - -1.248692 - - -0.718612 - - - -2.808176 - - 0.392559 - - 0.201806 - - - 0.748829 - - -1.934649 - - 0.885188 - - - 2.444179 - - -1.889703 - 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- 3.3615553818 + - 0.1776207804 + - -0.8250289424 + - - 2.2926933459 + - 1.5339626319 + - -1.2066239829 + - - -3.1801267922 + - -0.1915437618 + - 1.0579539461 + - - -2.7422016355 + - 1.4343100837 + - 0.4965816472 + - - -3.4883316922 + - 0.2567350241 + - -0.6215869305 isotopes: - 12 - 12 diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index fd05a08793..1c93d66f45 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -188.04915531841306 + value: -196.79175983656125 class: ThermoData xyz_dict: coords: @@ -1113,7 +1113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -183.82179712036373 + value: -185.1655184750704 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index 52e1296ffd..d25a1c5216 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.5267933506901 + value: 50.7738558013843 class: ThermoData xyz_dict: coords: @@ -913,7 +913,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 59.55660975817101 + value: 59.017420108048235 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index e9ef7ce1eb..b7551a1d2b 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.147785160011 + value: 34.20461989501943 class: ThermoData xyz_dict: coords: @@ -346,7 +346,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.80515141720919 + value: 33.604651829325995 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index 361d6c28d1..b3aa33826b 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -296.29527198513233 + value: -298.21262936877764 class: ThermoData xyz_dict: coords: @@ -651,7 +651,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -290.70113322307003 + value: -296.7236392834749 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index 5b2bcb6dd5..e7c508b4d5 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -70.8159278114903 + value: -72.93766380403076 class: ThermoData xyz_dict: coords: @@ -387,7 +387,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -61.88059586596374 + value: -61.44029560375642 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index cd5e6071f6..c298a3adb4 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.9539600209360704 + value: 0.3671359491086837 class: ThermoData xyz_dict: coords: @@ -346,7 +346,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.722635799345653 + value: 2.795165009472452 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index 04c28bdec4..e0a4809b57 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -95.11963022164706 + value: -97.3918257673786 class: ThermoData xyz_dict: coords: @@ -453,7 +453,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -84.89267266923511 + value: -84.85620517930302 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index f8b6a811a1..525a5d6915 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -173.6090481930088 + value: -176.84167663962896 class: ThermoData xyz_dict: coords: @@ -651,7 +651,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -160.9764806716376 + value: -161.82652469713474 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index a5b56b0c7a..032433e620 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -85.85904652409829 + value: -88.0173941247898 class: ThermoData xyz_dict: coords: @@ -519,7 +519,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -76.74052299912674 + value: -77.37861286842865 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index ab114fa0fc..ba1dedc7da 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - 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CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',))) - : class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: 7.2559540942785095 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 2.5164881178 - - -1.0255342859 - - 0.0046053434 - - - 1.2190699773 - - -0.262684821 - - -0.0071737836 - - - 0.0028678584 - - -0.9431758131 - - 0.0010600373 - - - -1.2129488004 - - -0.273232206 - - 0.0082717962 - - - -2.5144116087 - - -1.0290051403 - - -0.0058221405 - - - -1.2040259086 - - 1.1203009245 - - 0.0100755153 - - - -0.0058050011 - - 1.8127571418 - - -0.0001913904 - - - 1.2013800755 - - 1.1253983903 - - -0.0099103316 - - - 2.5105722841 - - -1.8241336389 - - -0.7382937184 - - - 2.6883813063 - - -1.4874628498 - - 0.9790622686 - - - 3.360602937 - - -0.3703749079 - - -0.2076374233 - - - 0.0068429641 - - -2.0290240565 - - 0.001822866 - - - -3.2176701562 - - -0.6150602999 - - 0.7176902162 - - - -2.3626018561 - - -2.0816623164 - - 0.2310918568 - - - -2.9864763277 - - -0.9726645183 - - -0.9889553938 - - - -2.1428828653 - - 1.662043951 - - 0.0186450717 - - - -0.008516841 - - 2.8957738964 - - -0.000399627 - - - 2.136060294 - - 1.6736195986 - - -0.0185163933 - isotopes: - - 12 - - 12 - - 12 - - 12 - - 12 - - 12 - - 12 - - 12 - - 1 - - 1 - - 1 - - 1 - - 1 - - 1 - - 1 - - 1 - - 1 - - 1 - symbols: - - C - - C - - C - - C - - C - - C - - C - - C - - H - - H - - H - - H - - H - - H - - H - - H - - H - - H - LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'): - class: CalculatedDataEntry - thermo_data: - H298: - class: ScalarQuantity - units: kcal/mol - value: 24.4200043877276 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - 2.520031 - - -1.025706 - - 0.030804 - - - 1.222984 - - -0.262953 - - 0.005029 - - - 0.003525 - - -0.944198 - - 0.021654 - - - -1.215235 - - -0.274882 - - 0.000792 - - - -2.517173 - - -1.029568 - - 0.018323 - - - -1.20578 - - 1.121713 - - -0.037929 - - - -0.006258 - - 1.815195 - - -0.055181 - - - 1.203353 - - 1.127363 - - -0.033925 - - - 2.592733 - - -1.710042 - - -0.817771 - - - 2.605779 - - -1.627559 - - 0.938795 - - - 3.376044 - - -0.352141 - - -0.006743 - - - 0.007456 - - -2.028739 - - 0.051664 - - - -3.12235 - - -0.751602 - - 0.884471 - - - -2.351149 - - -2.106106 - - 0.0563 - - - -3.110782 - - -0.812083 - - -0.872845 - - - -2.144309 - - 1.663248 - - -0.054745 - - - -0.009033 - - 2.897602 - - -0.085497 - - - 2.137093 - - 1.676337 - - -0.047772 + - - 2.5145858399 + - -1.0275461587 + - 0.0052032154 + - - 1.2196130316 + - -0.2618866658 + - -0.0080878955 + - - 0.0030209921 + - -0.9405157151 + - 0.0001646156 + - - -1.2132943316 + - -0.2723164363 + - 0.0084380845 + - - -2.5129464503 + - -1.0302335552 + - -0.0055088207 + - - -1.2032463285 + - 1.1209512817 + - 0.0103603405 + - - -0.0055140305 + - 1.8126906087 + - -0.0001292684 + - - 1.2010297324 + - 1.1260425634 + - -0.0102845761 + - - 2.5085327377 + - -1.8272790284 + - -0.7377695731 + - - 2.682253624 + - -1.4898090167 + - 0.9811876171 + - - 3.3626552513 + - -0.3756983917 + - -0.2053651207 + - - 0.0068606055 + - -2.0270608002 + - 0.0008227569 + - - -3.2157991772 + - -0.6257517475 + - 0.7251251265 + - - -2.358908888 + - -2.0855172746 + - 0.2215723345 + - - -2.990037688 + - -0.9680057916 + - -0.9867926784 + - - -2.1425375731 + - 1.6638072172 + - 0.0185953458 + - - -0.0084414025 + - 2.896619296 + - -0.0001723727 + - - 2.1359317804 + - 1.6755800017 + - -0.0181376073 isotopes: - 12 - 12 @@ -539,7 +123,7 @@ calculated_data: - H - H - H - LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'): + LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -747,6 +331,110 @@ calculated_data: - H - H - H + LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'): + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.387686049804284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.5145858399 + - -1.0275461587 + - 0.0052032154 + - - 1.2196130316 + - -0.2618866658 + - -0.0080878955 + - - 0.0030209921 + - -0.9405157151 + - 0.0001646156 + - - -1.2132943316 + - -0.2723164363 + - 0.0084380845 + - - -2.5129464503 + - -1.0302335552 + - -0.0055088207 + - - -1.2032463285 + - 1.1209512817 + - 0.0103603405 + - - -0.0055140305 + - 1.8126906087 + - -0.0001292684 + - - 1.2010297324 + - 1.1260425634 + - -0.0102845761 + - - 2.5085327377 + - -1.8272790284 + - -0.7377695731 + - - 2.682253624 + - -1.4898090167 + - 0.9811876171 + - - 3.3626552513 + - -0.3756983917 + - -0.2053651207 + - - 0.0068606055 + - -2.0270608002 + - 0.0008227569 + - - -3.2157991772 + - -0.6257517475 + - 0.7251251265 + - - -2.358908888 + - -2.0855172746 + - 0.2215723345 + - - -2.990037688 + - -0.9680057916 + - -0.9867926784 + - - -2.1425375731 + - 1.6638072172 + - 0.0185953458 + - - -0.0084414025 + - 2.896619296 + - -0.0001723727 + - - 2.1359317804 + - 1.6755800017 + - -0.0181376073 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index 0cc736ca3d..f9ccdbee19 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -27.620873671772344 + value: -30.661623259810074 class: ThermoData xyz_dict: coords: @@ -1113,7 +1113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.652726626484384 + value: -29.03038604590956 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index 8c9094792e..6f9c327ba7 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 21.36828584728656 + value: 18.8769863523201 class: ThermoData xyz_dict: coords: @@ -1127,7 +1127,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 20.540207444578762 + value: 20.192869249719916 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index 8f3d6c7aef..b7736e0122 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -30,7 +30,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -40.39564771366022 + value: -45.7153337915356 class: ThermoData xyz_dict: coords: @@ -1836,7 +1836,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -41.48147521779697 + value: -41.63072418589295 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index d30196fcdf..2919d8c414 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -27,7 +27,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.15708189156727 + value: -40.76971586526554 class: ThermoData xyz_dict: coords: @@ -1623,7 +1623,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -37.18685359328639 + value: -37.48219030929543 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index 3aae94a8a5..8a7d386dda 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -33,7 +33,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.71895164988871 + value: -50.97806329889636 class: ThermoData xyz_dict: coords: @@ -2049,7 +2049,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.749303760969966 + value: -45.99999567081154 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index d894b5880a..ad93fb785f 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -31.867278277750515 + value: -35.41304713656884 class: ThermoData xyz_dict: coords: @@ -1311,7 +1311,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -32.92881552296978 + value: -33.04056938780102 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index 202cbd1772..db7b3c6bb3 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -28,7 +28,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.78088525131392 + value: 1.8885899983891885 class: ThermoData xyz_dict: coords: @@ -1575,7 +1575,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 16.58989971333169 + value: 16.124273958328246 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index bb2208cd35..2e9bf4d16e 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.43498261217925 + value: -40.420281683462434 class: ThermoData xyz_dict: coords: @@ -1113,7 +1113,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -36.241446951609035 + value: -36.55217965033669 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index e93985a2c2..0b15a3648c 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 116.55011899429135 + value: 110.54052665305272 class: ThermoData xyz_dict: coords: @@ -913,7 +913,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 130.40814245647158 + value: 130.65103100302773 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index 3af717474e..a3febfde6b 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.68506653042262 + value: 16.511634185648255 class: ThermoData xyz_dict: coords: @@ -1048,7 +1048,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 17.136337061766323 + value: 16.82175893123717 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index dd0314bedb..1ff65a7bbd 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.024578117452519 + value: 12.818738874592201 class: ThermoData xyz_dict: coords: @@ -337,402 +337,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 18.849955461093096 - class: ThermoData - xyz_dict: - coords: - class: np_array - object: - - - -0.699848 - - 1.309975 - - -0.015699 - - - 0.000214 - - -0.000156 - - 0.142886 - - - 1.484291 - - -0.04896 - - -0.020873 - - - -0.78467 - - -1.261121 - - -0.017139 - - - -1.703463 - - 1.295242 - - 0.438962 - - - -0.128998 - - 2.136386 - - 0.437468 - - - -0.8419 - - 1.574002 - - -1.08522 - - - 1.780274 - - -0.05676 - - -1.091434 - - - 1.975023 - - 0.827021 - - 0.433043 - - - 1.916024 - - -0.957079 - - 0.429796 - - - -1.785277 - - -1.180642 - - 0.437253 - - - -0.943466 - - -1.514234 - - -1.086946 - - - -0.269705 - - -2.123792 - - 0.435414 - isotopes: - - 12 - - 12 - - 12 - - 12 - - 1 - - 1 - - 1 - - 1 - - 1 - - 1 - - 1 - - 1 - - 1 - symbols: - - C - - C - - C - - C - - H - - H - - H - - H - - H - - H - - H - - H - - H - ? 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